 vasp.6.5.0 dev (build Apr 24 2024 15:46:29) gamma-only                         
  
 executed on             LinuxIFC date 2024.08.31  09:12:28
 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=  0     # 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      0.0116: real time      0.0116

  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:    -14.42429   -14.07066   -13.42622     1.09009    -1.02936    -0.32140
  in kB     -28.72350   -28.01931   -26.73601     2.17072    -2.04980    -0.64002
  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.   -28.723     -28.019     -26.736       2.171      -2.050      -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)
 -----------------------------------------------------------------------------------
      2.12483      0.22843      6.50663         0.002206     -0.000936     -0.001543
      0.32495     -4.15460      4.77302        -0.005521     -0.004562      0.001201
      1.21643     -2.36173      4.80472         0.004640      0.000879     -0.010266
      0.25863     -1.98177      5.16329        -0.004211      0.001600     -0.001997
      1.42944     -2.43932      3.74010         0.000546      0.000085      0.005705
      1.95580     -2.67757      5.53680        -0.002272      0.000030      0.002865
     -5.02586     -1.76461      9.71724         0.000256      0.000108     -0.001054
     -4.20411     -3.37859      7.78882        -0.000471      0.001186      0.001052
     -3.33760     -0.86525      7.87200        -0.001417     -0.002111      0.000476
     -1.75644      0.13194      9.79170         0.001721      0.000218     -0.000873
     -1.74383      1.34494      2.42577        -0.000061      0.000170      0.000832
     -1.71738      1.12234      7.34569         0.000615     -0.000824      0.000527
     -1.04263      1.89666      4.89506         0.000852     -0.000303     -0.000750
     -0.78715      3.52100      6.96736         0.000387      0.000373      0.000962
     -0.73928     -1.33841      7.78506         0.000303     -0.000353     -0.000233
     -0.52657     -1.04451     11.90052         0.001978     -0.000683     -0.001101
     -4.46653      1.93461      9.65237         0.002787      0.004477      0.002986
      0.72539     -3.49356      7.69117         0.000685     -0.000406      0.000224
      0.84578      5.57066      6.65886        -0.000472     -0.000572     -0.000941
      0.77324      1.10141      3.07490         0.000426     -0.000285      0.000360
      0.88040     -1.86729      9.83241        -0.000849     -0.000391      0.000285
      0.87956      1.42672      6.69254         0.000371      0.000372      0.000658
      1.47805     -4.92019      9.80412         0.001378     -0.000060      0.001067
      1.92772     -1.14818      7.53202        -0.000575      0.000095     -0.000788
      1.94917     -0.51387      4.85097        -0.000768      0.000297      0.003096
     -2.09022      1.05670     12.22517         0.000141     -0.000038     -0.000415
     -5.85307     -1.32821      7.24033         0.000452     -0.001881      0.000357
     -1.75004      5.95489      7.16894         0.001640      0.001033      0.000399
      3.38497      1.20155      3.38141         0.000066     -0.000888      0.000863
      3.69554      0.89682      6.61211        -0.001458     -0.000435     -0.000513
      4.54288      3.39131      6.99062        -0.000406      0.001737     -0.001241
     -4.60341     -1.84005      8.14809        -0.001285      0.000761     -0.001889
     -1.87268     -0.24974      8.20129        -0.000304     -0.001666     -0.000812
     -1.86761     -0.30549     11.36276         0.000794     -0.002242      0.000279
     -0.66374      5.03098      6.38562        -0.002456      0.001604     -0.000271
     -0.60653      1.96169      6.47255         0.000153      0.000665     -0.000512
     -0.56727      1.96822      3.34194         0.000432      0.001631     -0.001113
      0.73085     -1.93574      8.22385         0.000263      0.000359      0.000355
      0.75634     -1.94234     11.43889         0.002289      0.002006      0.002096
      0.88212     -4.99706      8.30368        -0.001134      0.000887      0.000297
      2.09082      0.23430      3.39604        -0.001438     -0.002038     -0.001443
      4.92836      1.87816      6.46508        -0.000284      0.000102      0.000813
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26537988 eV

  ML energy  without entropy=     -319.26537988  ML energy(sigma->0) =     -319.26537988

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0233: real time      0.0237

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.00024997 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:    -14.42190   -14.07056   -13.42862     1.08879    -1.03005    -0.32090
  in kB     -28.71874   -28.01911   -26.74080     2.16813    -2.05117    -0.63901
  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.   -28.719     -28.019     -26.740       2.168      -2.051      -0.639
  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)
 -----------------------------------------------------------------------------------
      2.12482      0.22842      6.50663         0.002567     -0.000606     -0.001887
      0.32497     -4.15465      4.77297        -0.007629     -0.006725      0.001707
      1.21641     -2.36159      4.80487         0.009578      0.000747     -0.019804
      0.25863     -1.98177      5.16329        -0.007467      0.002865     -0.000214
      1.42944     -2.43932      3.74010        -0.000564      0.000700      0.010830
      1.95579     -2.67756      5.53680        -0.001671     -0.000181      0.004324
     -5.02586     -1.76461      9.71724         0.000264      0.000082     -0.001050
     -4.20411     -3.37859      7.78882        -0.000470      0.001208      0.001051
     -3.33760     -0.86525      7.87200        -0.001505     -0.002188      0.000449
     -1.75643      0.13194      9.79170         0.001733      0.000197     -0.000869
     -1.74383      1.34493      2.42576        -0.000107      0.000159      0.000816
     -1.71737      1.12234      7.34569         0.000582     -0.000908      0.000578
     -1.04263      1.89666      4.89506         0.000843     -0.000316     -0.000774
     -0.78715      3.52100      6.96736         0.000388      0.000343      0.000936
     -0.73928     -1.33841      7.78507         0.000395     -0.000378     -0.000247
     -0.52657     -1.04451     11.90052         0.001978     -0.000677     -0.001105
     -4.46655      1.93458      9.65232         0.004125      0.005751      0.002872
      0.72539     -3.49357      7.69117         0.000672     -0.000221      0.000330
      0.84578      5.57066      6.65886        -0.000315     -0.000528     -0.000941
      0.77324      1.10140      3.07491         0.000211     -0.000080      0.000469
      0.88040     -1.86729      9.83241        -0.000829     -0.000384      0.000112
      0.87957      1.42672      6.69254         0.000344      0.000237      0.000553
      1.47805     -4.92019      9.80412         0.001359     -0.000056      0.001073
      1.92772     -1.14818      7.53202        -0.000507      0.000075     -0.000733
      1.94918     -0.51391      4.85093        -0.001180     -0.000274      0.004948
     -2.09022      1.05670     12.22517         0.000088      0.000101     -0.000272
     -5.85307     -1.32821      7.24033         0.000456     -0.001883      0.000342
     -1.75004      5.95490      7.16893         0.001747      0.000824      0.000144
      3.38496      1.20153      3.38141         0.001032     -0.000198      0.001040
      3.69554      0.89683      6.61210        -0.002001     -0.000776     -0.000553
      4.54288      3.39131      6.99062        -0.000402      0.001765     -0.001242
     -4.60341     -1.84004      8.14809        -0.001251      0.000765     -0.001895
     -1.87268     -0.24974      8.20129        -0.000300     -0.001575     -0.000778
     -1.86761     -0.30549     11.36276         0.000767     -0.002346      0.000203
     -0.66374      5.03098      6.38562        -0.002700      0.001675     -0.000196
     -0.60653      1.96169      6.47255         0.000268      0.000790     -0.000504
     -0.56727      1.96822      3.34194         0.000626      0.001534     -0.001128
      0.73085     -1.93574      8.22385         0.000075      0.000190      0.000571
      0.75634     -1.94234     11.43889         0.002281      0.001993      0.002148
      0.88212     -4.99706      8.30369        -0.001369      0.000592      0.000220
      2.09083      0.23431      3.39603        -0.001962     -0.002504     -0.002285
      4.92836      1.87816      6.46508        -0.000150      0.000209      0.000759
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26537710 eV

  ML energy  without entropy=     -319.26537710  ML energy(sigma->0) =     -319.26537710

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.00049966 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:    -14.41952   -14.07039   -13.43087     1.08763    -1.03073    -0.32040
  in kB     -28.71400   -28.01878   -26.74528     2.16584    -2.05251    -0.63802
  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.   -28.714     -28.018     -26.745       2.166      -2.052      -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)
 -----------------------------------------------------------------------------------
      2.12481      0.22841      6.50664         0.002923     -0.000273     -0.002225
      0.32499     -4.15470      4.77291        -0.009616     -0.008775      0.002206
      1.21639     -2.36144      4.80502         0.014386      0.000679     -0.029051
      0.25862     -1.98177      5.16329        -0.010606      0.004082      0.001521
      1.42943     -2.43932      3.74012        -0.001632      0.001300      0.015758
      1.95579     -2.67755      5.53682        -0.001096     -0.000379      0.005748
     -5.02586     -1.76461      9.71724         0.000271      0.000056     -0.001042
     -4.20411     -3.37859      7.78882        -0.000468      0.001227      0.001049
     -3.33759     -0.86526      7.87200        -0.001584     -0.002260      0.000420
     -1.75643      0.13193      9.79170         0.001743      0.000174     -0.000862
     -1.74383      1.34493      2.42576        -0.000154      0.000149      0.000800
     -1.71737      1.12234      7.34569         0.000548     -0.000992      0.000626
     -1.04263      1.89666      4.89506         0.000833     -0.000329     -0.000796
     -0.78715      3.52100      6.96736         0.000388      0.000315      0.000909
     -0.73928     -1.33841      7.78507         0.000486     -0.000403     -0.000262
     -0.52657     -1.04451     11.90052         0.001972     -0.000668     -0.001107
     -4.46658      1.93455      9.65227         0.005341      0.006909      0.002758
      0.72539     -3.49357      7.69117         0.000658     -0.000035      0.000435
      0.84578      5.57066      6.65886        -0.000157     -0.000482     -0.000942
      0.77323      1.10139      3.07491        -0.000005      0.000127      0.000578
      0.88040     -1.86729      9.83241        -0.000808     -0.000378     -0.000060
      0.87958      1.42673      6.69253         0.000316      0.000100      0.000446
      1.47805     -4.92019      9.80412         0.001338     -0.000052      0.001076
      1.92772     -1.14818      7.53202        -0.000439      0.000055     -0.000678
      1.94920     -0.51395      4.85089        -0.001593     -0.000851      0.006784
     -2.09022      1.05669     12.22517         0.000034      0.000238     -0.000129
     -5.85307     -1.32821      7.24033         0.000459     -0.001881      0.000325
     -1.75004      5.95490      7.16893         0.001852      0.000617     -0.000111
      3.38495      1.20152      3.38141         0.001993      0.000491      0.001219
      3.69555      0.89683      6.61210        -0.002535     -0.001113     -0.000593
      4.54288      3.39131      6.99062        -0.000397      0.001788     -0.001240
     -4.60341     -1.84004      8.14809        -0.001215      0.000766     -0.001896
     -1.87268     -0.24974      8.20129        -0.000297     -0.001486     -0.000743
     -1.86761     -0.30549     11.36276         0.000740     -0.002448      0.000126
     -0.66373      5.03098      6.38562        -0.002942      0.001741     -0.000122
     -0.60653      1.96169      6.47255         0.000384      0.000914     -0.000493
     -0.56728      1.96822      3.34194         0.000819      0.001436     -0.001141
      0.73085     -1.93574      8.22385        -0.000112      0.000020      0.000787
      0.75634     -1.94234     11.43889         0.002272      0.001977      0.002192
      0.88213     -4.99706      8.30369        -0.001598      0.000296      0.000145
      2.09083      0.23432      3.39602        -0.002482     -0.002967     -0.003120
      4.92836      1.87816      6.46508        -0.000020      0.000315      0.000704
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26537285 eV

  ML energy  without entropy=     -319.26537285  ML energy(sigma->0) =     -319.26537285

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.00074912 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:    -14.40948   -14.06681   -13.43484     1.08820    -1.03323    -0.31864
  in kB     -28.69400   -28.01164   -26.75318     2.16696    -2.05750    -0.63452
  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.   -28.694     -28.011     -26.753       2.167      -2.057      -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)
 -----------------------------------------------------------------------------------
      2.12478      0.22835      6.50668         0.004464      0.001433     -0.003625
      0.32508     -4.15499      4.77262        -0.014323     -0.014213      0.004307
      1.21634     -2.36070      4.80570         0.031646      0.003282     -0.060572
      0.25846     -1.98172      5.16331        -0.020272      0.007746      0.007685
      1.42939     -2.43932      3.74038        -0.004920      0.003506      0.030758
      1.95575     -2.67751      5.53695         0.000378     -0.000727      0.010966
     -5.02586     -1.76462      9.71723         0.000271     -0.000052     -0.000875
     -4.20411     -3.37859      7.78883        -0.000428      0.001164      0.000990
     -3.33758     -0.86527      7.87199        -0.001704     -0.002423      0.000255
     -1.75641      0.13192      9.79170         0.001746      0.000012     -0.000718
     -1.74383      1.34493      2.42576        -0.000407      0.000098      0.000703
     -1.71734      1.12233      7.34568         0.000390     -0.001398      0.000761
     -1.04263      1.89666      4.89506         0.000785     -0.000390     -0.000859
     -0.78713      3.52100      6.96737         0.000429      0.000209      0.000701
     -0.73928     -1.33841      7.78507         0.000852     -0.000506     -0.000373
     -0.52656     -1.04452     11.90051         0.001762     -0.000496     -0.001051
     -4.46668      1.93442      9.65202         0.006267      0.007735      0.002222
      0.72537     -3.49360      7.69118         0.000570      0.000888      0.000956
      0.84577      5.57066      6.65885         0.000618     -0.000251     -0.000957
      0.77322      1.10133      3.07493        -0.001046      0.001132      0.001098
      0.88039     -1.86729      9.83241        -0.000673     -0.000333     -0.000813
      0.87961      1.42675      6.69250         0.000159     -0.000602     -0.000136
      1.47805     -4.92020      9.80412         0.001179     -0.000052      0.001006
      1.92771     -1.14818      7.53202        -0.000108     -0.000094     -0.000404
      1.94927     -0.51417      4.85068        -0.003615     -0.003881      0.015040
     -2.09023      1.05667     12.22517        -0.000253      0.000841      0.000563
     -5.85307     -1.32822      7.24033         0.000448     -0.001731      0.000195
     -1.75001      5.95493      7.16893         0.002258     -0.000293     -0.001336
      3.38492      1.20142      3.38143         0.006370      0.003679      0.002101
      3.69555      0.89685      6.61206        -0.004784     -0.002552     -0.000815
      4.54288      3.39132      6.99061        -0.000356      0.001691     -0.001189
     -4.60341     -1.84004      8.14808        -0.001006      0.000684     -0.001749
     -1.87268     -0.24974      8.20129        -0.000307     -0.001104     -0.000555
     -1.86760     -0.30548     11.36276         0.000640     -0.002826     -0.000301
     -0.66372      5.03099      6.38561        -0.004065      0.001818      0.000232
     -0.60655      1.96169      6.47255         0.000979      0.001512     -0.000369
     -0.56729      1.96822      3.34193         0.001722      0.000998     -0.001158
      0.73084     -1.93575      8.22384        -0.000998     -0.000840      0.001822
      0.75634     -1.94233     11.43889         0.002181      0.001797      0.002150
      0.88213     -4.99705      8.30369        -0.002465     -0.001122     -0.000140
      2.09087      0.23436      3.39596        -0.004835     -0.005144     -0.006949
      4.92836      1.87817      6.46508         0.000451      0.000802      0.000430
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26534978 eV

  ML energy  without entropy=     -319.26534978  ML energy(sigma->0) =     -319.26534978

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.00198477 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:    -14.40603   -14.06006   -13.42467     1.09940    -1.03400    -0.31838
  in kB     -28.68714   -27.99820   -26.73292     2.18927    -2.05903    -0.63399
  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.   -28.687     -27.998     -26.733       2.189      -2.059      -0.634
  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)
 -----------------------------------------------------------------------------------
      2.12476      0.22829      6.50673         0.005771      0.003255     -0.004507
      0.32513     -4.15535      4.77232        -0.011951     -0.013495      0.005723
      1.21638     -2.35987      4.80626         0.036513      0.012270     -0.063792
      0.25802     -1.98155      5.16342        -0.017924      0.006563      0.008918
      1.42928     -2.43927      3.74107        -0.004317      0.004295      0.027270
      1.95572     -2.67747      5.53724        -0.001317      0.000371      0.012222
     -5.02585     -1.76462      9.71721         0.000244     -0.000147     -0.000563
     -4.20410     -3.37859      7.78883        -0.000350      0.000915      0.000891
     -3.33757     -0.86529      7.87198        -0.001533     -0.002406      0.000057
     -1.75638      0.13191      9.79169         0.001696     -0.000206     -0.000464
     -1.74383      1.34493      2.42576        -0.000651      0.000040      0.000615
     -1.71731      1.12232      7.34568         0.000270     -0.001822      0.000732
     -1.04262      1.89666      4.89506         0.000756     -0.000460     -0.000896
     -0.78712      3.52101      6.96739         0.000580      0.000152      0.000391
     -0.73927     -1.33841      7.78507         0.001064     -0.000532     -0.000561
     -0.52655     -1.04452     11.90051         0.001394     -0.000212     -0.000923
     -4.46678      1.93430      9.65176        -0.000131      0.001601      0.001793
      0.72536     -3.49363      7.69119         0.000461      0.001726      0.001497
      0.84577      5.57066      6.65885         0.001300     -0.000056     -0.000998
      0.77320      1.10127      3.07495        -0.001852      0.002018      0.001647
      0.88039     -1.86729      9.83241        -0.000500     -0.000278     -0.001311
      0.87964      1.42677      6.69247        -0.000065     -0.001363     -0.000854
      1.47806     -4.92021      9.80412         0.000966     -0.000073      0.000894
      1.92771     -1.14819      7.53202         0.000181     -0.000318     -0.000132
      1.94934     -0.51442      4.85049        -0.005692     -0.007328      0.021964
     -2.09023      1.05665     12.22517        -0.000523      0.001302      0.001197
     -5.85306     -1.32823      7.24033         0.000411     -0.001440      0.000014
     -1.74998      5.95496      7.16892         0.002485     -0.000880     -0.002433
      3.38490      1.20132      3.38146         0.009779      0.006330      0.003053
      3.69554      0.89687      6.61202        -0.006428     -0.003634     -0.001125
      4.54287      3.39132      6.99060        -0.000299      0.001388     -0.001074
     -4.60341     -1.84003      8.14807        -0.000755      0.000518     -0.001459
     -1.87269     -0.24975      8.20128        -0.000307     -0.000832     -0.000332
     -1.86760     -0.30549     11.36276         0.000590     -0.002993     -0.000753
     -0.66371      5.03100      6.38560        -0.005114      0.001489      0.000633
     -0.60656      1.96169      6.47254         0.001602      0.002114     -0.000129
     -0.56731      1.96823      3.34193         0.002389      0.000717     -0.001091
      0.73084     -1.93576      8.22383        -0.001789     -0.001721      0.002773
      0.75635     -1.94232     11.43890         0.002035      0.001535      0.001768
      0.88213     -4.99705      8.30369        -0.002767     -0.002254     -0.000339
      2.09090      0.23440      3.39588        -0.006808     -0.007267     -0.010435
      4.92837      1.87818      6.46509         0.000584      0.001118      0.000117
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26535635 eV

  ML energy  without entropy=     -319.26535635  ML energy(sigma->0) =     -319.26535635

      MLFF:  cpu time      0.0097: real time      0.0177
     LOOP+:  cpu time      0.0097: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.00349199 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:    -14.41210   -14.05284   -13.40162     1.11809    -1.03185    -0.31987
  in kB     -28.69923   -27.98383   -26.68702     2.22649    -2.05475    -0.63696
  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.   -28.699     -27.984     -26.687       2.227      -2.055      -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)
 -----------------------------------------------------------------------------------
      2.12474      0.22824      6.50675         0.006402      0.004728     -0.004306
      0.32513     -4.15572      4.77206        -0.004311     -0.008323      0.005934
      1.21655     -2.35908      4.80654         0.026582      0.026958     -0.034119
      0.25737     -1.98131      5.16365        -0.002647      0.000239      0.004141
      1.42913     -2.43916      3.74207         0.000519      0.003258      0.004024
      1.95567     -2.67743      5.53766        -0.006109      0.002857      0.008452
     -5.02585     -1.76462      9.71720         0.000186     -0.000209     -0.000150
     -4.20410     -3.37858      7.78884        -0.000242      0.000515      0.000775
     -3.33757     -0.86532      7.87197        -0.001084     -0.002217     -0.000133
     -1.75635      0.13190      9.79168         0.001608     -0.000443     -0.000168
     -1.74384      1.34493      2.42576        -0.000797     -0.000012      0.000575
     -1.71728      1.12231      7.34568         0.000259     -0.002121      0.000482
     -1.04261      1.89665      4.89505         0.000770     -0.000517     -0.000895
     -0.78711      3.52101      6.96740         0.000805      0.000206      0.000056
     -0.73927     -1.33841      7.78507         0.000995     -0.000436     -0.000789
     -0.52654     -1.04453     11.90050         0.000984      0.000099     -0.000744
     -4.46686      1.93419      9.65152        -0.011379     -0.009027      0.001648
      0.72535     -3.49364      7.69121         0.000365      0.002172      0.001938
      0.84577      5.57066      6.65884         0.001565     -0.000008     -0.001055
      0.77318      1.10122      3.07498        -0.001945      0.002386      0.002126
      0.88039     -1.86729      9.83241        -0.000330     -0.000225     -0.001254
      0.87967      1.42679      6.69244        -0.000329     -0.001990     -0.001584
      1.47807     -4.92022      9.80412         0.000747     -0.000117      0.000806
      1.92770     -1.14819      7.53202         0.000311     -0.000558      0.000080
      1.94939     -0.51467      4.85037        -0.007384     -0.010473      0.025051
     -2.09024      1.05663     12.22518        -0.000643      0.001394      0.001544
     -5.85306     -1.32824      7.24033         0.000355     -0.001075     -0.000175
     -1.74994      5.95499      7.16890         0.002350     -0.000846     -0.003003
      3.38491      1.20125      3.38149         0.010527      0.007264      0.003912
      3.69552      0.89688      6.61198        -0.006724     -0.003877     -0.001504
      4.54287      3.39134      6.99058        -0.000248      0.000943     -0.000909
     -4.60341     -1.84002      8.14806        -0.000516      0.000309     -0.001092
     -1.87269     -0.24975      8.20128        -0.000268     -0.000782     -0.000119
     -1.86760     -0.30549     11.36276         0.000615     -0.002781     -0.001088
     -0.66371      5.03101      6.38560        -0.005589      0.000689      0.000860
     -0.60657      1.96170      6.47254         0.002081      0.002505      0.000186
     -0.56732      1.96824      3.34192         0.002427      0.000783     -0.000913
      0.73083     -1.93577      8.22383        -0.002203     -0.002354      0.003303
      0.75636     -1.94231     11.43890         0.001851      0.001264      0.001064
      0.88212     -4.99705      8.30370        -0.002081     -0.002541     -0.000389
      2.09092      0.23442      3.39580        -0.007647     -0.008685     -0.012391
      4.92837      1.87819      6.46509         0.000174      0.001044     -0.000181
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26539587 eV

  ML energy  without entropy=     -319.26539587  ML energy(sigma->0) =     -319.26539587

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.00518469 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:    -14.42049   -14.04803   -13.37965     1.13374    -1.02733    -0.32152
  in kB     -28.71593   -27.97425   -26.64328     2.25766    -2.04574    -0.64025
  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.   -28.716     -27.974     -26.643       2.258      -2.046      -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)
 -----------------------------------------------------------------------------------
      2.12474      0.22820      6.50677         0.006334      0.005735     -0.003030
      0.32511     -4.15606      4.77187         0.001608     -0.005127      0.005452
      1.21678     -2.35832      4.80667         0.013872      0.042446      0.001993
      0.25679     -1.98111      5.16390         0.013991     -0.006562     -0.002166
      1.42900     -2.43903      3.74298         0.005965      0.001676     -0.021334
      1.95555     -2.67736      5.53814        -0.010642      0.005284      0.003233
     -5.02584     -1.76462      9.71719         0.000087     -0.000247      0.000307
     -4.20410     -3.37858      7.78885        -0.000121      0.000062      0.000655
     -3.33756     -0.86534      7.87197        -0.000487     -0.001942     -0.000298
     -1.75632      0.13189      9.79167         0.001517     -0.000687      0.000108
     -1.74384      1.34492      2.42576        -0.000851     -0.000056      0.000579
     -1.71726      1.12229      7.34567         0.000370     -0.002203      0.000064
     -1.04261      1.89665      4.89505         0.000820     -0.000537     -0.000834
     -0.78709      3.52102      6.96741         0.000970      0.000399     -0.000218
     -0.73926     -1.33842      7.78507         0.000705     -0.000258     -0.000985
     -0.52652     -1.04453     11.90049         0.000618      0.000376     -0.000542
     -4.46697      1.93408      9.65132        -0.020639     -0.017604      0.001717
      0.72534     -3.49366      7.69123         0.000299      0.002228      0.002273
      0.84577      5.57065      6.65883         0.001354     -0.000123     -0.001096
      0.77316      1.10119      3.07501        -0.001301      0.002161      0.002543
      0.88038     -1.86729      9.83240        -0.000190     -0.000168     -0.000720
      0.87970      1.42680      6.69241        -0.000585     -0.002425     -0.002257
      1.47808     -4.92022      9.80413         0.000539     -0.000178      0.000767
      1.92770     -1.14820      7.53201         0.000286     -0.000731      0.000247
      1.94941     -0.51490      4.85033        -0.008742     -0.013124      0.024495
     -2.09025      1.05663     12.22518        -0.000574      0.001118      0.001594
     -5.85305     -1.32826      7.24032         0.000299     -0.000703     -0.000339
     -1.74991      5.95501      7.16888         0.001839     -0.000393     -0.003053
      3.38494      1.20121      3.38153         0.008620      0.006397      0.004704
      3.69548      0.89688      6.61195        -0.005768     -0.003329     -0.001920
      4.54287      3.39135      6.99057        -0.000222      0.000446     -0.000724
     -4.60342     -1.84002      8.14805        -0.000308      0.000094     -0.000703
     -1.87269     -0.24976      8.20127        -0.000188     -0.000897      0.000062
     -1.86759     -0.30550     11.36276         0.000679     -0.002221     -0.001273
     -0.66371      5.03102      6.38559        -0.005183     -0.000401      0.000645
     -0.60657      1.96171      6.47253         0.002359      0.002571      0.000497
     -0.56733      1.96825      3.34191         0.001840      0.001146     -0.000642
      0.73082     -1.93578      8.22383        -0.002234     -0.002646      0.003381
      0.75637     -1.94230     11.43891         0.001636      0.001020      0.000191
      0.88211     -4.99706      8.30370        -0.000547     -0.002016     -0.000321
      2.09093      0.23443      3.39571        -0.007376     -0.009202     -0.012610
      4.92838      1.87820      6.46510        -0.000649      0.000622     -0.000440
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26542495 eV

  ML energy  without entropy=     -319.26542495  ML energy(sigma->0) =     -319.26542495

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.00676504 E(eV): -.31926542E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.42375   -14.04585   -13.36848     1.14068    -1.02057    -0.32189
  in kB     -28.72242   -27.96991   -26.62103     2.27146    -2.03230    -0.64098
  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.   -28.722     -27.970     -26.621       2.272      -2.032      -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)
 -----------------------------------------------------------------------------------
      2.12474      0.22817      6.50679         0.005645      0.006430     -0.000595
      0.32510     -4.15642      4.77170         0.001873     -0.007832      0.004808
      1.21705     -2.35742      4.80680         0.008490      0.056788      0.023542
      0.25641     -1.98100      5.16411         0.023334     -0.010398     -0.006467
      1.42896     -2.43888      3.74356         0.009275      0.000645     -0.035312
      1.95527     -2.67722      5.53866        -0.012391      0.006634     -0.000546
     -5.02584     -1.76463      9.71717        -0.000081     -0.000279      0.000815
     -4.20410     -3.37857      7.78886         0.000023     -0.000417      0.000515
     -3.33756     -0.86538      7.87196         0.000229     -0.001622     -0.000458
     -1.75628      0.13188      9.79166         0.001432     -0.000978      0.000361
     -1.74385      1.34492      2.42577        -0.000854     -0.000095      0.000603
     -1.71723      1.12227      7.34567         0.000617     -0.002036     -0.000516
     -1.04260      1.89664      4.89504         0.000904     -0.000504     -0.000679
     -0.78707      3.52102      6.96742         0.000986      0.000747     -0.000416
     -0.73925     -1.33842      7.78506         0.000259     -0.000036     -0.001113
     -0.52651     -1.04453     11.90047         0.000283      0.000629     -0.000308
     -4.46713      1.93392      9.65113        -0.024818     -0.021185      0.001872
      0.72533     -3.49366      7.69125         0.000256      0.001978      0.002582
      0.84578      5.57065      6.65882         0.000687     -0.000386     -0.001098
      0.77313      1.10116      3.07504         0.000019      0.001371      0.003005
      0.88038     -1.86730      9.83239        -0.000067     -0.000094      0.000180
      0.87972      1.42680      6.69237        -0.000810     -0.002732     -0.002944
      1.47809     -4.92023      9.80413         0.000315     -0.000264      0.000763
      1.92770     -1.14820      7.53201         0.000144     -0.000785      0.000418
      1.94941     -0.51516      4.85036        -0.010150     -0.015776      0.021013
     -2.09025      1.05662     12.22520        -0.000319      0.000496      0.001417
     -5.85304     -1.32828      7.24032         0.000254     -0.000311     -0.000479
     -1.74987      5.95503      7.16886         0.000931      0.000259     -0.002720
      3.38499      1.20119      3.38158         0.004336      0.003885      0.005631
      3.69543      0.89687      6.61190        -0.003749     -0.002111     -0.002415
      4.54286      3.39136      6.99055        -0.000229     -0.000118     -0.000518
     -4.60342     -1.84001      8.14804        -0.000099     -0.000132     -0.000258
     -1.87270     -0.24977      8.20127        -0.000063     -0.001095      0.000225
     -1.86759     -0.30552     11.36275         0.000747     -0.001315     -0.001351
     -0.66373      5.03103      6.38559        -0.003694     -0.001736     -0.000223
     -0.60658      1.96172      6.47253         0.002442      0.002275      0.000789
     -0.56733      1.96826      3.34190         0.000673      0.001734     -0.000267
      0.73081     -1.93580      8.22384        -0.001970     -0.002622      0.003080
      0.75638     -1.94229     11.43892         0.001351      0.000766     -0.000822
      0.88210     -4.99707      8.30370         0.001758     -0.000820     -0.000171
      2.09092      0.23443      3.39560        -0.006189     -0.008878     -0.011263
      4.92838      1.87821      6.46510        -0.001780     -0.000077     -0.000679
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26546888 eV

  ML energy  without entropy=     -319.26546888  ML energy(sigma->0) =     -319.26546888

      MLFF:  cpu time      0.0102: real time      0.0127
     LOOP+:  cpu time      0.0102: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.00824415 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:    -14.41567   -14.04525   -13.37473     1.13632    -1.01207    -0.31996
  in kB     -28.70634   -27.96872   -26.63349     2.26278    -2.01536    -0.63714
  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.   -28.706     -27.968     -26.633       2.263      -2.015      -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)
 -----------------------------------------------------------------------------------
      2.12476      0.22816      6.50680         0.004438      0.006853      0.003014
      0.32510     -4.15681      4.77154        -0.004451     -0.017369      0.004319
      1.21736     -2.35629      4.80702         0.017284      0.068313      0.016146
      0.25637     -1.98104      5.16423         0.019339     -0.008868     -0.006316
      1.42906     -2.43871      3.74364         0.008517      0.000919     -0.028506
      1.95481     -2.67697      5.53917        -0.009637      0.006175     -0.000900
     -5.02583     -1.76463      9.71717        -0.000328     -0.000312      0.001284
     -4.20410     -3.37857      7.78887         0.000186     -0.000848      0.000355
     -3.33756     -0.86541      7.87195         0.000969     -0.001325     -0.000612
     -1.75625      0.13186      9.79165         0.001360     -0.001328      0.000558
     -1.74385      1.34492      2.42577        -0.000842     -0.000129      0.000624
     -1.71720      1.12224      7.34567         0.001000     -0.001635     -0.001214
     -1.04258      1.89664      4.89503         0.001020     -0.000404     -0.000405
     -0.78705      3.52103      6.96743         0.000813      0.001185     -0.000516
     -0.73924     -1.33842      7.78506        -0.000242      0.000178     -0.001131
     -0.52649     -1.04454     11.90046        -0.000003      0.000835     -0.000047
     -4.46735      1.93370      9.65095        -0.023376     -0.019304      0.002004
      0.72533     -3.49366      7.69128         0.000228      0.001471      0.002907
      0.84579      5.57065      6.65881        -0.000326     -0.000737     -0.001041
      0.77311      1.10113      3.07509         0.001787      0.000125      0.003578
      0.88037     -1.86730      9.83238         0.000036      0.000006      0.001234
      0.87974      1.42680      6.69232        -0.000935     -0.002938     -0.003652
      1.47810     -4.92024      9.80414         0.000068     -0.000381      0.000779
      1.92770     -1.14821      7.53201        -0.000068     -0.000645      0.000591
      1.94939     -0.51548      4.85045        -0.011804     -0.018779      0.015230
     -2.09026      1.05661     12.22521         0.000082     -0.000400      0.001098
     -5.85304     -1.32830      7.24032         0.000237      0.000080     -0.000578
     -1.74982      5.95505      7.16882        -0.000288      0.000887     -0.002139
      3.38506      1.20117      3.38165        -0.001625      0.000097      0.006809
      3.69537      0.89685      6.61185        -0.001048     -0.000473     -0.002997
      4.54285      3.39137      6.99053        -0.000275     -0.000705     -0.000308
     -4.60343     -1.84000      8.14803         0.000117     -0.000348      0.000232
     -1.87270     -0.24978      8.20127         0.000108     -0.001275      0.000366
     -1.86758     -0.30553     11.36275         0.000773     -0.000159     -0.001347
     -0.66375      5.03103      6.38558        -0.001142     -0.003147     -0.001771
     -0.60657      1.96174      6.47253         0.002266      0.001634      0.001034
     -0.56733      1.96827      3.34189        -0.000925      0.002404      0.000180
      0.73080     -1.93582      8.22385        -0.001500     -0.002284      0.002474
      0.75639     -1.94228     11.43893         0.000976      0.000486     -0.001832
      0.88210     -4.99708      8.30370         0.004499      0.000813      0.000022
      2.09091      0.23441      3.39548        -0.004327     -0.007786     -0.008649
      4.92838      1.87822      6.46510        -0.002960     -0.000883     -0.000877
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26557560 eV

  ML energy  without entropy=     -319.26557560  ML energy(sigma->0) =     -319.26557560

      MLFF:  cpu time      0.0110: real time      0.0120
     LOOP+:  cpu time      0.0110: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.00982383 E(eV): -.31926558E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.39940   -14.04380   -13.39108     1.12727    -1.00400    -0.31671
  in kB     -28.67393   -27.96583   -26.66603     2.24476    -1.99930    -0.63068
  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.   -28.674     -27.965     -26.666       2.245      -1.999      -0.631
  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)
 -----------------------------------------------------------------------------------
      2.12478      0.22815      6.50681         0.003189      0.007018      0.006889
      0.32509     -4.15719      4.77142        -0.012027     -0.028091      0.003948
      1.21768     -2.35514      4.80725         0.034766      0.076678     -0.009545
      0.25657     -1.98118      5.16426         0.006750     -0.003864     -0.003093
      1.42924     -2.43856      3.74336         0.005118      0.002043     -0.008810
      1.95431     -2.67669      5.53960        -0.004308      0.004581      0.001120
     -5.02583     -1.76463      9.71716        -0.000584     -0.000347      0.001510
     -4.20410     -3.37856      7.78888         0.000334     -0.001098      0.000216
     -3.33756     -0.86545      7.87194         0.001503     -0.001166     -0.000729
     -1.75621      0.13185      9.79165         0.001312     -0.001660      0.000646
     -1.74386      1.34492      2.42578        -0.000843     -0.000151      0.000618
     -1.71718      1.12222      7.34567         0.001413     -0.001212     -0.001835
     -1.04257      1.89663      4.89502         0.001139     -0.000269     -0.000082
     -0.78704      3.52104      6.96743         0.000575      0.001488     -0.000527
     -0.73923     -1.33842      7.78505        -0.000597      0.000304     -0.001051
     -0.52648     -1.04454     11.90045        -0.000181      0.000945      0.000177
     -4.46760      1.93347      9.65079        -0.020730     -0.016312      0.002068
      0.72532     -3.49366      7.69132         0.000202      0.000878      0.003213
      0.84580      5.57065      6.65879        -0.001243     -0.001005     -0.000949
      0.77309      1.10111      3.07513         0.003269     -0.001067      0.004198
      0.88037     -1.86730      9.83238         0.000109      0.000107      0.001997
      0.87976      1.42679      6.69228        -0.000892     -0.003063     -0.004269
      1.47811     -4.92024      9.80415        -0.000151     -0.000508      0.000789
      1.92770     -1.14822      7.53202        -0.000252     -0.000331      0.000692
      1.94933     -0.51579      4.85056        -0.013438     -0.021941      0.009175
     -2.09027      1.05661     12.22523         0.000447     -0.001246      0.000829
     -5.85303     -1.32831      7.24031         0.000261      0.000373     -0.000612
     -1.74979      5.95507      7.16879        -0.001364      0.001260     -0.001589
      3.38511      1.20116      3.38172        -0.006905     -0.003487      0.008051
      3.69531      0.89684      6.61181         0.001234      0.000888     -0.003557
      4.54285      3.39138      6.99051        -0.000345     -0.001147     -0.000150
     -4.60343     -1.84000      8.14803         0.000300     -0.000480      0.000647
     -1.87270     -0.24979      8.20126         0.000285     -0.001320      0.000455
     -1.86758     -0.30555     11.36274         0.000726      0.000849     -0.001304
     -0.66377      5.03104      6.38558         0.001480     -0.004198     -0.003355
     -0.60657      1.96176      6.47252         0.001839      0.000944      0.001198
     -0.56733      1.96829      3.34188        -0.002390      0.002861      0.000558
      0.73078     -1.93584      8.22386        -0.001050     -0.001793      0.001818
      0.75641     -1.94227     11.43893         0.000585      0.000221     -0.002505
      0.88210     -4.99709      8.30371         0.006674      0.002234      0.000179
      2.09089      0.23438      3.39536        -0.002534     -0.006488     -0.006044
      4.92838      1.87823      6.46510        -0.003675     -0.001425     -0.000986
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26571174 eV

  ML energy  without entropy=     -319.26571174  ML energy(sigma->0) =     -319.26571174

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.01144982 E(eV): -.31926571E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.38164   -14.03988   -13.40602     1.12121    -0.99670    -0.31349
  in kB     -28.63857   -27.95801   -26.69580     2.23269    -1.98476    -0.62426
  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.   -28.638     -27.958     -26.696       2.233      -1.985      -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)
 -----------------------------------------------------------------------------------
      2.12480      0.22816      6.50684         0.002119      0.007022      0.010785
      0.32504     -4.15759      4.77133        -0.016467     -0.036015      0.003326
      1.21804     -2.35397      4.80741         0.052045      0.085357     -0.033574
      0.25682     -1.98135      5.16424        -0.005745      0.001167      0.000021
      1.42946     -2.43841      3.74302         0.001810      0.003056      0.010088
      1.95385     -2.67641      5.53995         0.000867      0.003032      0.002952
     -5.02582     -1.76464      9.71716        -0.000819     -0.000389      0.001434
     -4.20410     -3.37856      7.78889         0.000467     -0.001165      0.000106
     -3.33755     -0.86548      7.87193         0.001801     -0.001166     -0.000814
     -1.75618      0.13183      9.79164         0.001284     -0.001962      0.000628
     -1.74387      1.34491      2.42579        -0.000861     -0.000165      0.000583
     -1.71715      1.12219      7.34566         0.001820     -0.000919     -0.002342
     -1.04256      1.89663      4.89501         0.001256     -0.000126      0.000249
     -0.78702      3.52105      6.96744         0.000403      0.001541     -0.000500
     -0.73922     -1.33842      7.78504        -0.000757      0.000339     -0.000917
     -0.52647     -1.04453     11.90044        -0.000264      0.000965      0.000357
     -4.46784      1.93325      9.65067        -0.021113     -0.016224      0.002128
      0.72532     -3.49365      7.69135         0.000163      0.000261      0.003509
      0.84580      5.57064      6.65878        -0.001854     -0.001110     -0.000846
      0.77308      1.10109      3.07518         0.004168     -0.001975      0.004880
      0.88036     -1.86730      9.83238         0.000166      0.000199      0.002331
      0.87977      1.42677      6.69223        -0.000683     -0.003165     -0.004824
      1.47811     -4.92025      9.80416        -0.000336     -0.000644      0.000778
      1.92770     -1.14823      7.53202        -0.000372      0.000112      0.000686
      1.94926     -0.51608      4.85066        -0.015008     -0.025538      0.003556
     -2.09028      1.05660     12.22524         0.000682     -0.001916      0.000707
     -5.85302     -1.32832      7.24031         0.000318      0.000559     -0.000592
     -1.74976      5.95509      7.16875        -0.002106      0.001403     -0.001181
      3.38514      1.20114      3.38179        -0.010568     -0.006243      0.009349
      3.69527      0.89683      6.61176         0.002677      0.001694     -0.004105
      4.54284      3.39139      6.99050        -0.000426     -0.001415     -0.000046
     -4.60343     -1.83999      8.14802         0.000451     -0.000510      0.000959
     -1.87270     -0.24980      8.20126         0.000451     -0.001206      0.000500
     -1.86757     -0.30556     11.36273         0.000604      0.001570     -0.001261
     -0.66378      5.03103      6.38557         0.003604     -0.004820     -0.004566
     -0.60656      1.96177      6.47253         0.001184      0.000394      0.001314
     -0.56734      1.96830      3.34188        -0.003523      0.003019      0.000826
      0.73077     -1.93586      8.22388        -0.000720     -0.001269      0.001232
      0.75642     -1.94226     11.43893         0.000198     -0.000029     -0.002780
      0.88211     -4.99709      8.30371         0.007960      0.003209      0.000273
      2.09087      0.23435      3.39526        -0.001103     -0.005350     -0.004198
      4.92837      1.87823      6.46510        -0.003773     -0.001575     -0.001013
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26585499 eV

  ML energy  without entropy=     -319.26585499  ML energy(sigma->0) =     -319.26585499

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.01306835 E(eV): -.31926585E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.36809   -14.03298   -13.41117     1.12290    -0.98977    -0.31108
  in kB     -28.61160   -27.94428   -26.70605     2.23607    -1.97095    -0.61946
  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.   -28.612     -27.944     -26.706       2.236      -1.971      -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)
 -----------------------------------------------------------------------------------
      2.12482      0.22817      6.50687         0.001294      0.006942      0.014837
      0.32494     -4.15804      4.77127        -0.016033     -0.040050      0.002053
      1.21852     -2.35271      4.80743         0.062736      0.098222     -0.040977
      0.25695     -1.98147      5.16422        -0.011503      0.003634      0.000492
      1.42966     -2.43825      3.74287         0.000625      0.003205      0.018209
      1.95348     -2.67613      5.54029         0.004024      0.002421      0.002592
     -5.02582     -1.76464      9.71716        -0.001027     -0.000451      0.001047
     -4.20410     -3.37857      7.78890         0.000593     -0.001084      0.000026
     -3.33754     -0.86551      7.87192         0.001900     -0.001325     -0.000882
     -1.75615      0.13181      9.79164         0.001277     -0.002252      0.000518
     -1.74388      1.34491      2.42579        -0.000898     -0.000176      0.000519
     -1.71713      1.12217      7.34565         0.002225     -0.000853     -0.002753
     -1.04254      1.89662      4.89500         0.001377      0.000014      0.000569
     -0.78700      3.52106      6.96744         0.000391      0.001289     -0.000471
     -0.73922     -1.33842      7.78503        -0.000720      0.000298     -0.000761
     -0.52646     -1.04453     11.90044        -0.000280      0.000907      0.000501
     -4.46810      1.93302      9.65058        -0.026585     -0.020884      0.002285
      0.72531     -3.49364      7.69139         0.000098     -0.000369      0.003826
      0.84580      5.57063      6.65877        -0.002072     -0.001016     -0.000744
      0.77309      1.10107      3.07523         0.004387     -0.002529      0.005701
      0.88036     -1.86730      9.83239         0.000222      0.000282      0.002210
      0.87978      1.42675      6.69218        -0.000315     -0.003290     -0.005401
      1.47812     -4.92026      9.80417        -0.000499     -0.000802      0.000741
      1.92769     -1.14824      7.53202        -0.000419      0.000665      0.000551
      1.94916     -0.51640      4.85076        -0.016600     -0.030110     -0.001564
     -2.09028      1.05659     12.22526         0.000745     -0.002383      0.000787
     -5.85302     -1.32833      7.24030         0.000396      0.000647     -0.000532
     -1.74975      5.95511      7.16872        -0.002439      0.001385     -0.000943
      3.38513      1.20111      3.38188        -0.012331     -0.007997      0.010813
      3.69524      0.89682      6.61171         0.003158      0.001851     -0.004703
      4.54284      3.39139      6.99049        -0.000514     -0.001521      0.000014
     -4.60343     -1.83999      8.14802         0.000580     -0.000429      0.001171
     -1.87271     -0.24981      8.20126         0.000598     -0.000925      0.000505
     -1.86757     -0.30556     11.36272         0.000409      0.001980     -0.001241
     -0.66379      5.03102      6.38556         0.004972     -0.005045     -0.005207
     -0.60656      1.96179      6.47253         0.000292      0.000078      0.001416
     -0.56735      1.96832      3.34187        -0.004298      0.002866      0.000984
      0.73076     -1.93588      8.22389        -0.000544     -0.000775      0.000736
      0.75643     -1.94225     11.43893        -0.000191     -0.000275     -0.002669
      0.88213     -4.99709      8.30371         0.008286      0.003674      0.000297
      2.09086      0.23432      3.39516        -0.000111     -0.004532     -0.003580
      4.92836      1.87823      6.46510        -0.003207     -0.001284     -0.000973
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26603891 eV

  ML energy  without entropy=     -319.26603891  ML energy(sigma->0) =     -319.26603891

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.01474054 E(eV): -.31926604E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.36294   -14.02490   -13.40383     1.13206    -0.98372    -0.30981
  in kB     -28.60132   -27.92818   -26.69143     2.25430    -1.95892    -0.61693
  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.   -28.601     -27.928     -26.691       2.254      -1.959      -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)
 -----------------------------------------------------------------------------------
      2.12484      0.22819      6.50692         0.000798      0.006839      0.018733
      0.32482     -4.15853      4.77123        -0.012354     -0.041704      0.000125
      1.21910     -2.35138      4.80732         0.064355      0.115680     -0.027781
      0.25691     -1.98152      5.16422        -0.008134      0.002609     -0.002330
      1.42983     -2.43808      3.74298         0.002142      0.002322      0.012492
      1.95323     -2.67588      5.54059         0.004459      0.003055     -0.000269
     -5.02583     -1.76465      9.71717        -0.001190     -0.000538      0.000465
     -4.20410     -3.37857      7.78890         0.000703     -0.000918     -0.000016
     -3.33753     -0.86553      7.87191         0.001858     -0.001609     -0.000941
     -1.75612      0.13179      9.79164         0.001303     -0.002524      0.000349
     -1.74389      1.34491      2.42580        -0.000944     -0.000196      0.000438
     -1.71710      1.12215      7.34563         0.002596     -0.001052     -0.003048
     -1.04253      1.89662      4.89500         0.001493      0.000132      0.000829
     -0.78699      3.52107      6.96744         0.000561      0.000794     -0.000457
     -0.73922     -1.33842      7.78502        -0.000516      0.000209     -0.000614
     -0.52645     -1.04452     11.90043        -0.000258      0.000794      0.000601
     -4.46838      1.93279      9.65051        -0.035370     -0.028539      0.002586
      0.72531     -3.49364      7.69143         0.000012     -0.000906      0.004163
      0.84580      5.57062      6.65875        -0.001887     -0.000745     -0.000653
      0.77310      1.10105      3.07528         0.003961     -0.002709      0.006636
      0.88036     -1.86730      9.83240         0.000281      0.000351      0.001708
      0.87978      1.42672      6.69212         0.000138     -0.003447     -0.006005
      1.47812     -4.92027      9.80418        -0.000637     -0.000972      0.000684
      1.92769     -1.14824      7.53203        -0.000394      0.001245      0.000317
      1.94905     -0.51672      4.85084        -0.018162     -0.035566     -0.005557
     -2.09028      1.05658     12.22527         0.000626     -0.002615      0.001080
     -5.85301     -1.32834      7.24030         0.000463      0.000635     -0.000462
     -1.74974      5.95513      7.16870        -0.002331      0.001257     -0.000897
      3.38510      1.20107      3.38198        -0.012119     -0.008636      0.012397
      3.69523      0.89682      6.61166         0.002699      0.001388     -0.005348
      4.54283      3.39139      6.99048        -0.000606     -0.001492      0.000033
     -4.60343     -1.83999      8.14801         0.000682     -0.000252      0.001258
     -1.87271     -0.24982      8.20126         0.000687     -0.000531      0.000473
     -1.86756     -0.30556     11.36272         0.000180      0.002073     -0.001260
     -0.66378      5.03101      6.38554         0.005421     -0.004914     -0.005223
     -0.60655      1.96180      6.47253        -0.000713      0.000038      0.001508
     -0.56736      1.96834      3.34187        -0.004678      0.002479      0.001036
      0.73075     -1.93589      8.22390        -0.000544     -0.000416      0.000363
      0.75644     -1.94224     11.43892        -0.000533     -0.000484     -0.002244
      0.88216     -4.99708      8.30371         0.007710      0.003602      0.000246
      2.09084      0.23428      3.39509         0.000347     -0.004121     -0.004521
      4.92834      1.87823      6.46510        -0.002107     -0.000615     -0.000894
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26627928 eV

  ML energy  without entropy=     -319.26627928  ML energy(sigma->0) =     -319.26627928

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.01646940 E(eV): -.31926628E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.36399   -14.01771   -13.38983     1.14359    -0.97906    -0.30910
  in kB     -28.60343   -27.91386   -26.66354     2.27727    -1.94963    -0.61552
  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.   -28.603     -27.913     -26.664       2.277      -1.950      -0.616
  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)
 -----------------------------------------------------------------------------------
      2.12485      0.22822      6.50698         0.000599      0.006750      0.022231
      0.32468     -4.15903      4.77120        -0.009128     -0.044212     -0.002088
      1.21974     -2.35001      4.80714         0.061592      0.135322     -0.005586
      0.25677     -1.98153      5.16418        -0.000145     -0.000153     -0.006474
      1.42999     -2.43792      3.74323         0.004860      0.001037      0.000234
      1.95310     -2.67565      5.54082         0.003456      0.004345     -0.003883
     -5.02583     -1.76465      9.71718        -0.001308     -0.000649     -0.000137
     -4.20409     -3.37858      7.78891         0.000788     -0.000740     -0.000021
     -3.33752     -0.86556      7.87190         0.001754     -0.001963     -0.001001
     -1.75610      0.13177      9.79164         0.001375     -0.002778      0.000159
     -1.74390      1.34491      2.42581        -0.000993     -0.000233      0.000358
     -1.71708      1.12213      7.34561         0.002916     -0.001449     -0.003225
     -1.04252      1.89661      4.89500         0.001592      0.000221      0.000997
     -0.78698      3.52109      6.96744         0.000842      0.000219     -0.000448
     -0.73922     -1.33842      7.78501        -0.000207      0.000106     -0.000474
     -0.52645     -1.04452     11.90043        -0.000228      0.000654      0.000653
     -4.46867      1.93255      9.65046        -0.043739     -0.035642      0.002986
      0.72531     -3.49364      7.69147        -0.000085     -0.001255      0.004523
      0.84579      5.57061      6.65874        -0.001436     -0.000375     -0.000568
      0.77312      1.10102      3.07534         0.003127     -0.002640      0.007645
      0.88036     -1.86730      9.83241         0.000340      0.000405      0.000994
      0.87979      1.42670      6.69207         0.000591     -0.003618     -0.006625
      1.47812     -4.92027      9.80419        -0.000753     -0.001145      0.000623
      1.92769     -1.14824      7.53203        -0.000316      0.001789      0.000055
      1.94891     -0.51705      4.85088        -0.019706     -0.041622     -0.008013
     -2.09028      1.05656     12.22528         0.000381     -0.002659      0.001536
     -5.85301     -1.32834      7.24029         0.000494      0.000538     -0.000405
     -1.74974      5.95515      7.16868        -0.001879      0.001041     -0.001019
      3.38505      1.20102      3.38208        -0.010451     -0.008423      0.014058
      3.69522      0.89683      6.61161         0.001590      0.000512     -0.006023
      4.54283      3.39138      6.99047        -0.000702     -0.001380      0.000021
     -4.60343     -1.83999      8.14801         0.000753     -0.000015      0.001216
     -1.87270     -0.24982      8.20126         0.000693     -0.000094      0.000405
     -1.86756     -0.30556     11.36271        -0.000040      0.001936     -0.001319
     -0.66378      5.03099      6.38552         0.005166     -0.004528     -0.004850
     -0.60655      1.96181      6.47254        -0.001689      0.000191      0.001575
     -0.56738      1.96835      3.34187        -0.004742      0.001998      0.001017
      0.73074     -1.93590      8.22391        -0.000695     -0.000248      0.000091
      0.75644     -1.94224     11.43891        -0.000786     -0.000623     -0.001638
      0.88219     -4.99707      8.30371         0.006524      0.003109      0.000132
      2.09083      0.23425      3.39502         0.000324     -0.003995     -0.006906
      4.92833      1.87823      6.46509        -0.000730      0.000265     -0.000809
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26656129 eV

  ML energy  without entropy=     -319.26656129  ML energy(sigma->0) =     -319.26656129

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.01824521 E(eV): -.31926656E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.36582   -14.01211   -13.37707     1.15276    -0.97587    -0.30815
  in kB     -28.60706   -27.90272   -26.63814     2.29552    -1.94327    -0.61363
  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.   -28.607     -27.902     -26.638       2.296      -1.943      -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)
 -----------------------------------------------------------------------------------
      2.12486      0.22825      6.50706         0.000594      0.006692      0.025305
      0.32455     -4.15953      4.77117        -0.008773     -0.049637     -0.004181
      1.22040     -2.34860      4.80700         0.061167      0.154524      0.010753
      0.25667     -1.98153      5.16408         0.006168     -0.002236     -0.009423
      1.43016     -2.43779      3.74341         0.006818      0.000157     -0.008842
      1.95305     -2.67543      5.54093         0.002761      0.005494     -0.006241
     -5.02584     -1.76466      9.71718        -0.001397     -0.000777     -0.000613
     -4.20409     -3.37859      7.78891         0.000841     -0.000605      0.000007
     -3.33750     -0.86558      7.87189         0.001651     -0.002342     -0.001067
     -1.75608      0.13175      9.79165         0.001493     -0.003026     -0.000021
     -1.74391      1.34491      2.42581        -0.001036     -0.000295      0.000291
     -1.71705      1.12211      7.34559         0.003193     -0.001944     -0.003313
     -1.04250      1.89661      4.89500         0.001672      0.000286      0.001067
     -0.78697      3.52109      6.96744         0.001146     -0.000277     -0.000429
     -0.73922     -1.33842      7.78500         0.000142      0.000021     -0.000323
     -0.52645     -1.04451     11.90043        -0.000209      0.000508      0.000663
     -4.46898      1.93229      9.65044        -0.049412     -0.040078      0.003389
      0.72531     -3.49364      7.69151        -0.000185     -0.001385      0.004922
      0.84578      5.57061      6.65873        -0.000901      0.000003     -0.000475
      0.77314      1.10100      3.07540         0.002174     -0.002504      0.008704
      0.88036     -1.86730      9.83242         0.000396      0.000451      0.000247
      0.87979      1.42667      6.69201         0.000987     -0.003783     -0.007261
      1.47812     -4.92028      9.80420        -0.000855     -0.001314      0.000577
      1.92769     -1.14824      7.53204        -0.000213      0.002267     -0.000166
      1.94877     -0.51739      4.85090        -0.021305     -0.048083     -0.008935
     -2.09028      1.05654     12.22530         0.000079     -0.002605      0.002086
     -5.85300     -1.32834      7.24028         0.000478      0.000375     -0.000374
     -1.74974      5.95516      7.16866        -0.001227      0.000761     -0.001255
      3.38498      1.20096      3.38219        -0.008094     -0.007810      0.015794
      3.69522      0.89683      6.61155         0.000204     -0.000517     -0.006729
      4.54282      3.39137      6.99047        -0.000806     -0.001243     -0.000013
     -4.60343     -1.83999      8.14802         0.000797      0.000246      0.001061
     -1.87270     -0.24983      8.20126         0.000613      0.000325      0.000306
     -1.86755     -0.30556     11.36270        -0.000215      0.001698     -0.001407
     -0.66376      5.03097      6.38550         0.004581     -0.004011     -0.004401
     -0.60655      1.96181      6.47254        -0.002552      0.000418      0.001609
     -0.56739      1.96837      3.34187        -0.004637      0.001560      0.000972
      0.73073     -1.93591      8.22392        -0.000944     -0.000270     -0.000139
      0.75645     -1.94224     11.43891        -0.000937     -0.000673     -0.000987
      0.88222     -4.99706      8.30371         0.005096      0.002389     -0.000027
      2.09083      0.23423      3.39496        -0.000021     -0.003946     -0.010383
      4.92832      1.87823      6.46509         0.000668      0.001186     -0.000747
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26688231 eV

  ML energy  without entropy=     -319.26688231  ML energy(sigma->0) =     -319.26688231

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.02004341 E(eV): -.31926688E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.36425   -14.00751   -13.36990     1.15810    -0.97386    -0.30665
  in kB     -28.60395   -27.89356   -26.62386     2.30616    -1.93928    -0.61064
  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.   -28.604     -27.893     -26.624       2.306      -1.939      -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)
 -----------------------------------------------------------------------------------
      2.12487      0.22828      6.50715         0.000679      0.006673      0.028034
      0.32444     -4.16004      4.77114        -0.011131     -0.057678     -0.005937
      1.22105     -2.34712      4.80693         0.066725      0.171996      0.013884
      0.25668     -1.98156      5.16389         0.007463     -0.002394     -0.009925
      1.43037     -2.43769      3.74343         0.007045      0.000098     -0.009773
      1.95304     -2.67520      5.54094         0.003202      0.006103     -0.006505
     -5.02585     -1.76466      9.71718        -0.001469     -0.000912     -0.000889
     -4.20408     -3.37859      7.78891         0.000866     -0.000545      0.000061
     -3.33749     -0.86560      7.87188         0.001589     -0.002715     -0.001143
     -1.75606      0.13173      9.79165         0.001650     -0.003279     -0.000172
     -1.74392      1.34490      2.42581        -0.001065     -0.000385      0.000248
     -1.71703      1.12210      7.34557         0.003443     -0.002457     -0.003352
     -1.04249      1.89661      4.89500         0.001737      0.000329      0.001047
     -0.78696      3.52110      6.96744         0.001424     -0.000590     -0.000398
     -0.73922     -1.33842      7.78499         0.000471     -0.000019     -0.000155
     -0.52645     -1.04450     11.90043        -0.000209      0.000365      0.000640
     -4.46931      1.93201      9.65043        -0.052641     -0.042164      0.003719
      0.72531     -3.49365      7.69154        -0.000284     -0.001327      0.005371
      0.84577      5.57060      6.65872        -0.000437      0.000323     -0.000370
      0.77316      1.10098      3.07546         0.001346     -0.002451      0.009799
      0.88036     -1.86730      9.83243         0.000447      0.000493     -0.000386
      0.87980      1.42664      6.69195         0.001294     -0.003933     -0.007922
      1.47812     -4.92029      9.80421        -0.000953     -0.001476      0.000562
      1.92768     -1.14823      7.53204        -0.000110      0.002666     -0.000307
      1.94862     -0.51773      4.85089        -0.023010     -0.054816     -0.008640
     -2.09028      1.05652     12.22531        -0.000219     -0.002540      0.002663
     -5.85300     -1.32834      7.24028         0.000419      0.000172     -0.000370
     -1.74975      5.95517      7.16864        -0.000511      0.000480     -0.001539
      3.38492      1.20090      3.38230        -0.005770     -0.007222      0.017603
      3.69522      0.89683      6.61150        -0.001131     -0.001482     -0.007474
      4.54281      3.39136      6.99046        -0.000923     -0.001121     -0.000058
     -4.60343     -1.83999      8.14802         0.000821      0.000502      0.000820
     -1.87270     -0.24983      8.20126         0.000465      0.000678      0.000186
     -1.86755     -0.30555     11.36269        -0.000323      0.001478     -0.001512
     -0.66375      5.03095      6.38548         0.003972     -0.003493     -0.004092
     -0.60655      1.96182      6.47255        -0.003270      0.000633      0.001617
     -0.56741      1.96838      3.34187        -0.004516      0.001272      0.000938
      0.73073     -1.93592      8.22392        -0.001236     -0.000462     -0.000380
      0.75645     -1.94223     11.43890        -0.000997     -0.000633     -0.000403
      0.88225     -4.99705      8.30371         0.003764      0.001650     -0.000208
      2.09082      0.23420      3.39491        -0.000503     -0.003820     -0.014556
      4.92831      1.87823      6.46509         0.001887      0.002005     -0.000725
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26725507 eV

  ML energy  without entropy=     -319.26725507  ML energy(sigma->0) =     -319.26725507

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.02188438 E(eV): -.31926726E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35864   -14.00292   -13.36755     1.16122    -0.97250    -0.30486
  in kB     -28.59276   -27.88441   -26.61919     2.31237    -1.93657    -0.60707
  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.   -28.593     -27.884     -26.619       2.313      -1.937      -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)
 -----------------------------------------------------------------------------------
      2.12488      0.22831      6.50724         0.000777      0.006703      0.030515
      0.32432     -4.16056      4.77110        -0.014299     -0.066412     -0.007368
      1.22170     -2.34561      4.80693         0.077287      0.187945      0.006630
      0.25677     -1.98161      5.16364         0.004611     -0.001018     -0.008453
      1.43059     -2.43763      3.74332         0.005917      0.000712     -0.004249
      1.95308     -2.67498      5.54086         0.004420      0.006305     -0.005256
     -5.02586     -1.76467      9.71718        -0.001528     -0.001043     -0.000957
     -4.20408     -3.37860      7.78892         0.000869     -0.000572      0.000136
     -3.33748     -0.86562      7.87187         0.001587     -0.003061     -0.001231
     -1.75605      0.13170      9.79165         0.001831     -0.003538     -0.000282
     -1.74393      1.34490      2.42582        -0.001067     -0.000501      0.000238
     -1.71700      1.12208      7.34554         0.003684     -0.002942     -0.003392
     -1.04247      1.89661      4.89501         0.001794      0.000351      0.000953
     -0.78695      3.52110      6.96743         0.001671     -0.000693     -0.000369
     -0.73922     -1.33842      7.78499         0.000730      0.000006      0.000018
     -0.52645     -1.04450     11.90044        -0.000226      0.000235      0.000598
     -4.46966      1.93173      9.65043        -0.055255     -0.043696      0.003952
      0.72530     -3.49366      7.69158        -0.000380     -0.001155      0.005865
      0.84576      5.57060      6.65872        -0.000138      0.000544     -0.000258
      0.77318      1.10096      3.07552         0.000794     -0.002562      0.010898
      0.88036     -1.86729      9.83244         0.000494      0.000533     -0.000805
      0.87981      1.42661      6.69190         0.001498     -0.004071     -0.008615
      1.47811     -4.92030      9.80421        -0.001050     -0.001631      0.000583
      1.92768     -1.14822      7.53204        -0.000030      0.002970     -0.000358
      1.94847     -0.51809      4.85086        -0.024797     -0.061646     -0.007655
     -2.09028      1.05650     12.22532        -0.000477     -0.002531      0.003208
     -5.85299     -1.32834      7.24028         0.000332     -0.000044     -0.000387
     -1.74976      5.95518      7.16863         0.000171      0.000294     -0.001804
      3.38486      1.20084      3.38241        -0.004014     -0.006956      0.019447
      3.69522      0.89683      6.61145        -0.002186     -0.002232     -0.008257
      4.54281      3.39136      6.99046        -0.001048     -0.001041     -0.000103
     -4.60343     -1.83999      8.14802         0.000830      0.000732      0.000531
     -1.87270     -0.24984      8.20127         0.000281      0.000924      0.000065
     -1.86755     -0.30555     11.36269        -0.000354      0.001352     -0.001620
     -0.66373      5.03093      6.38546         0.003500     -0.003094     -0.003984
     -0.60656      1.96182      6.47256        -0.003842      0.000805      0.001620
     -0.56743      1.96839      3.34188        -0.004500      0.001200      0.000937
      0.73072     -1.93593      8.22392        -0.001521     -0.000785     -0.000654
      0.75645     -1.94224     11.43889        -0.000988     -0.000516      0.000026
      0.88227     -4.99704      8.30372         0.002786      0.001077     -0.000387
      2.09082      0.23418      3.39486        -0.000950     -0.003575     -0.019023
      4.92831      1.87823      6.46508         0.002790      0.002626     -0.000752
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26767946 eV

  ML energy  without entropy=     -319.26767946  ML energy(sigma->0) =     -319.26767946

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.02377555 E(eV): -.31926768E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.35109   -13.99773   -13.36629     1.16470    -0.97119    -0.30326
  in kB     -28.57773   -27.87408   -26.61667     2.31930    -1.93395    -0.60390
  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.   -28.578     -27.874     -26.617       2.320      -1.934      -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)
 -----------------------------------------------------------------------------------
      2.12488      0.22833      6.50735         0.000853      0.006789      0.032871
      0.32421     -4.16109      4.77105        -0.016476     -0.074164     -0.008657
      1.22234     -2.34407      4.80694         0.089257      0.203697     -0.002731
      0.25689     -1.98166      5.16338         0.000887      0.000612     -0.006446
      1.43081     -2.43758      3.74320         0.004539      0.001530      0.002444
      1.95316     -2.67476      5.54075         0.005510      0.006503     -0.003750
     -5.02587     -1.76468      9.71717        -0.001576     -0.001164     -0.000872
     -4.20407     -3.37860      7.78892         0.000862     -0.000675      0.000224
     -3.33747     -0.86564      7.87186         0.001641     -0.003379     -0.001332
     -1.75603      0.13168      9.79165         0.002020     -0.003802     -0.000347
     -1.74394      1.34490      2.42582        -0.001038     -0.000638      0.000258
     -1.71698      1.12206      7.34552         0.003930     -0.003387     -0.003472
     -1.04246      1.89661      4.89501         0.001851      0.000350      0.000810
     -0.78694      3.52110      6.96743         0.001916     -0.000624     -0.000357
     -0.73922     -1.33842      7.78499         0.000898      0.000102      0.000175
     -0.52645     -1.04450     11.90044        -0.000259      0.000119      0.000550
     -4.47000      1.93145      9.65044        -0.058969     -0.046308      0.004123
      0.72530     -3.49366      7.69162        -0.000475     -0.000956      0.006392
      0.84576      5.57060      6.65871        -0.000022      0.000668     -0.000149
      0.77319      1.10094      3.07559         0.000551     -0.002844      0.011986
      0.88037     -1.86729      9.83244         0.000540      0.000569     -0.000991
      0.87981      1.42659      6.69184         0.001612     -0.004210     -0.009349
      1.47811     -4.92031      9.80422        -0.001148     -0.001779      0.000637
      1.92768     -1.14820      7.53204         0.000014      0.003178     -0.000336
      1.94831     -0.51846      4.85083        -0.026619     -0.068491     -0.006528
     -2.09028      1.05649     12.22534        -0.000682     -0.002604      0.003692
     -5.85299     -1.32834      7.24027         0.000235     -0.000253     -0.000416
     -1.74976      5.95519      7.16862         0.000769      0.000283     -0.002008
      3.38482      1.20079      3.38253        -0.003053     -0.007129      0.021299
      3.69522      0.89682      6.61140        -0.002881     -0.002723     -0.009082
      4.54280      3.39135      6.99046        -0.001176     -0.001008     -0.000138
     -4.60343     -1.83999      8.14803         0.000830      0.000931      0.000231
     -1.87270     -0.24984      8.20127         0.000092      0.001053     -0.000037
     -1.86755     -0.30554     11.36268        -0.000319      0.001347     -0.001724
     -0.66372      5.03092      6.38544         0.003190     -0.002882     -0.004028
     -0.60656      1.96182      6.47256        -0.004299      0.000950      0.001642
     -0.56745      1.96840      3.34188        -0.004654      0.001346      0.000974
      0.73071     -1.93593      8.22392        -0.001772     -0.001196     -0.000958
      0.75644     -1.94224     11.43889        -0.000941     -0.000349      0.000270
      0.88229     -4.99703      8.30371         0.002269      0.000771     -0.000544
      2.09082      0.23416      3.39480        -0.001257     -0.003255     -0.023500
      4.92831      1.87824      6.46508         0.003348      0.003025     -0.000824
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26815166 eV

  ML energy  without entropy=     -319.26815166  ML energy(sigma->0) =     -319.26815166

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.02570166 E(eV): -.31926815E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.34409   -13.99201   -13.36300     1.17001    -0.96949    -0.30212
  in kB     -28.56379   -27.86268   -26.61012     2.32987    -1.93058    -0.60162
  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.   -28.564     -27.862     -26.610       2.330      -1.931      -0.602
  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)
 -----------------------------------------------------------------------------------
      2.12489      0.22836      6.50746         0.000901      0.006935      0.035220
      0.32409     -4.16164      4.77099        -0.017155     -0.080566     -0.009986
      1.22301     -2.34251      4.80695         0.099635      0.220523     -0.007708
      0.25697     -1.98168      5.16314        -0.001008      0.001466     -0.005085
      1.43099     -2.43753      3.74315         0.003776      0.002161      0.006149
      1.95327     -2.67454      5.54063         0.005872      0.006993     -0.002893
     -5.02587     -1.76468      9.71717        -0.001613     -0.001275     -0.000703
     -4.20407     -3.37861      7.78892         0.000853     -0.000832      0.000320
     -3.33746     -0.86566      7.87186         0.001740     -0.003677     -0.001447
     -1.75602      0.13166      9.79165         0.002214     -0.004073     -0.000376
     -1.74395      1.34490      2.42582        -0.000980     -0.000790      0.000301
     -1.71695      1.12204      7.34550         0.004194     -0.003799     -0.003614
     -1.04245      1.89661      4.89502         0.001915      0.000329      0.000647
     -0.78693      3.52110      6.96743         0.002181     -0.000450     -0.000369
     -0.73921     -1.33842      7.78499         0.000983      0.000257      0.000304
     -0.52645     -1.04449     11.90044        -0.000302      0.000019      0.000505
     -4.47035      1.93117      9.65045        -0.064270     -0.050428      0.004286
      0.72530     -3.49367      7.69166        -0.000571     -0.000796      0.006941
      0.84575      5.57060      6.65871        -0.000059      0.000717     -0.000049
      0.77320      1.10092      3.07566         0.000563     -0.003260      0.013067
      0.88037     -1.86729      9.83244         0.000586      0.000601     -0.000986
      0.87982      1.42656      6.69179         0.001663     -0.004364     -0.010133
      1.47810     -4.92032      9.80422        -0.001249     -0.001924      0.000711
      1.92768     -1.14819      7.53204         0.000023      0.003304     -0.000266
      1.94816     -0.51885      4.85079        -0.028451     -0.075369     -0.005633
     -2.09028      1.05647     12.22536        -0.000841     -0.002760      0.004118
     -5.85299     -1.32834      7.24027         0.000143     -0.000444     -0.000449
     -1.74976      5.95519      7.16860         0.001277      0.000464     -0.002145
      3.38478      1.20074      3.38265        -0.002844     -0.007713      0.023160
      3.69521      0.89681      6.61135        -0.003255     -0.002989     -0.009953
      4.54280      3.39134      6.99046        -0.001301     -0.001020     -0.000162
     -4.60342     -1.83998      8.14803         0.000824      0.001101     -0.000053
     -1.87270     -0.24983      8.20127        -0.000089      0.001075     -0.000108
     -1.86755     -0.30554     11.36267        -0.000236      0.001449     -0.001821
     -0.66370      5.03090      6.38542         0.003011     -0.002869     -0.004154
     -0.60658      1.96183      6.47257        -0.004687      0.001095      0.001692
     -0.56747      1.96840      3.34188        -0.004984      0.001673      0.001040
      0.73071     -1.93593      8.22392        -0.001985     -0.001653     -0.001270
      0.75644     -1.94224     11.43889        -0.000882     -0.000157      0.000345
      0.88230     -4.99702      8.30371         0.002190      0.000742     -0.000670
      2.09081      0.23415      3.39473        -0.001397     -0.002934     -0.027844
      4.92832      1.87825      6.46508         0.003614      0.003238     -0.000929
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26867695 eV

  ML energy  without entropy=     -319.26867695  ML energy(sigma->0) =     -319.26867695

      MLFF:  cpu time      0.0098: real time      0.0162
     LOOP+:  cpu time      0.0098: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.02766026 E(eV): -.31926868E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33875   -13.98620   -13.35700     1.17690    -0.96732    -0.30137
  in kB     -28.55316   -27.85112   -26.59818     2.34359    -1.92625    -0.60012
  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.   -28.553     -27.851     -26.598       2.344      -1.926      -0.600
  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)
 -----------------------------------------------------------------------------------
      2.12489      0.22839      6.50757         0.000927      0.007139      0.037626
      0.32396     -4.16221      4.77093        -0.016969     -0.086267     -0.011422
      1.22371     -2.34091      4.80693         0.107554      0.238790     -0.006882
      0.25701     -1.98168      5.16293        -0.000421      0.001314     -0.004703
      1.43115     -2.43748      3.74320         0.003819      0.002498      0.006000
      1.95341     -2.67433      5.54053         0.005523      0.007788     -0.002837
     -5.02588     -1.76469      9.71717        -0.001644     -0.001379     -0.000512
     -4.20406     -3.37861      7.78892         0.000851     -0.001012      0.000419
     -3.33744     -0.86568      7.87185         0.001867     -0.003969     -0.001578
     -1.75601      0.13164      9.79164         0.002412     -0.004354     -0.000377
     -1.74395      1.34489      2.42583        -0.000908     -0.000950      0.000354
     -1.71693      1.12203      7.34548         0.004481     -0.004182     -0.003822
     -1.04244      1.89662      4.89502         0.001988      0.000294      0.000492
     -0.78692      3.52110      6.96743         0.002465     -0.000228     -0.000400
     -0.73921     -1.33842      7.78499         0.001011      0.000449      0.000404
     -0.52645     -1.04449     11.90045        -0.000353     -0.000066      0.000467
     -4.47070      1.93089      9.65047        -0.070528     -0.055426      0.004473
      0.72530     -3.49367      7.69170        -0.000668     -0.000700      0.007504
      0.84575      5.57060      6.65871        -0.000198      0.000722      0.000042
      0.77321      1.10090      3.07573         0.000740     -0.003759      0.014148
      0.88037     -1.86728      9.83244         0.000634      0.000630     -0.000864
      0.87983      1.42653      6.69173         0.001685     -0.004543     -0.010965
      1.47810     -4.92033      9.80423        -0.001355     -0.002068      0.000791
      1.92768     -1.14817      7.53204         0.000007      0.003373     -0.000170
      1.94800     -0.51925      4.85075        -0.030287     -0.082281     -0.005125
     -2.09028      1.05645     12.22538        -0.000964     -0.002981      0.004498
     -5.85299     -1.32834      7.24027         0.000067     -0.000614     -0.000479
     -1.74976      5.95520      7.16859         0.001703      0.000794     -0.002234
      3.38476      1.20070      3.38278        -0.003205     -0.008605      0.025036
      3.69519      0.89680      6.61129        -0.003405     -0.003098     -0.010865
      4.54279      3.39133      6.99046        -0.001423     -0.001066     -0.000176
     -4.60342     -1.83998      8.14803         0.000813      0.001250     -0.000299
     -1.87270     -0.24983      8.20127        -0.000256      0.001021     -0.000143
     -1.86755     -0.30553     11.36267        -0.000131      0.001623     -0.001915
     -0.66369      5.03089      6.38541         0.002943     -0.003020     -0.004326
     -0.60659      1.96183      6.47257        -0.005047      0.001256      0.001767
     -0.56748      1.96841      3.34189        -0.005457      0.002122      0.001123
      0.73070     -1.93594      8.22392        -0.002170     -0.002121     -0.001561
      0.75644     -1.94224     11.43889        -0.000830      0.000035      0.000291
      0.88232     -4.99702      8.30371         0.002448      0.000937     -0.000764
      2.09081      0.23413      3.39465        -0.001399     -0.002668     -0.031968
      4.92832      1.87826      6.46507         0.003681      0.003324     -0.001050
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26926129 eV

  ML energy  without entropy=     -319.26926129  ML energy(sigma->0) =     -319.26926129

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.02965865 E(eV): -.31926926E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33463   -13.98070   -13.34961     1.18422    -0.96474    -0.30074
  in kB     -28.54496   -27.84016   -26.58345     2.35818    -1.92112    -0.59887
  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.   -28.545     -27.840     -26.583       2.358      -1.921      -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)
 -----------------------------------------------------------------------------------
      2.12489      0.22841      6.50768         0.000942      0.007395      0.040109
      0.32384     -4.16280      4.77086        -0.016862     -0.092141     -0.012928
      1.22443     -2.33927      4.80689         0.113999      0.258073     -0.002835
      0.25703     -1.98166      5.16275         0.001585      0.000582     -0.004929
      1.43129     -2.43742      3.74329         0.004323      0.002667      0.003737
      1.95355     -2.67411      5.54044         0.004900      0.008708     -0.003195
     -5.02589     -1.76470      9.71716        -0.001673     -0.001480     -0.000339
     -4.20406     -3.37862      7.78892         0.000857     -0.001189      0.000516
     -3.33743     -0.86570      7.87184         0.002007     -0.004263     -0.001721
     -1.75599      0.13161      9.79164         0.002615     -0.004646     -0.000361
     -1.74396      1.34489      2.42583        -0.000836     -0.001113      0.000402
     -1.71691      1.12200      7.34546         0.004791     -0.004536     -0.004082
     -1.04243      1.89662      4.89502         0.002068      0.000251      0.000366
     -0.78691      3.52110      6.96742         0.002754     -0.000002     -0.000440
     -0.73920     -1.33842      7.78499         0.001014      0.000654      0.000482
     -0.52645     -1.04449     11.90045        -0.000411     -0.000136      0.000438
     -4.47107      1.93061      9.65049        -0.076806     -0.060405      0.004685
      0.72529     -3.49368      7.69174        -0.000768     -0.000670      0.008075
      0.84575      5.57061      6.65871        -0.000393      0.000710      0.000127
      0.77321      1.10088      3.07580         0.000992     -0.004291      0.015234
      0.88037     -1.86728      9.83243         0.000683      0.000658     -0.000701
      0.87984      1.42651      6.69168         0.001707     -0.004751     -0.011835
      1.47809     -4.92034      9.80423        -0.001468     -0.002212      0.000867
      1.92768     -1.14815      7.53204        -0.000022      0.003413     -0.000062
      1.94784     -0.51966      4.85072        -0.032140     -0.089221     -0.004984
     -2.09029      1.05644     12.22540        -0.001064     -0.003243      0.004853
     -5.85299     -1.32834      7.24026         0.000011     -0.000764     -0.000501
     -1.74975      5.95520      7.16858         0.002063      0.001198     -0.002311
      3.38473      1.20065      3.38291        -0.003902     -0.009677      0.026933
      3.69518      0.89679      6.61124        -0.003442     -0.003125     -0.011807
      4.54278      3.39133      6.99046        -0.001539     -0.001139     -0.000185
     -4.60342     -1.83998      8.14803         0.000798      0.001380     -0.000497
     -1.87270     -0.24983      8.20127        -0.000411      0.000926     -0.000145
     -1.86755     -0.30553     11.36266        -0.000027      0.001832     -0.002009
     -0.66368      5.03088      6.38539         0.002979     -0.003276     -0.004543
     -0.60660      1.96184      6.47258        -0.005407      0.001434      0.001858
     -0.56750      1.96842      3.34189        -0.006019      0.002628      0.001212
      0.73070     -1.93594      8.22392        -0.002346     -0.002575     -0.001809
      0.75644     -1.94224     11.43889        -0.000796      0.000210      0.000160
      0.88233     -4.99702      8.30371         0.002916      0.001272     -0.000831
      2.09080      0.23412      3.39457        -0.001319     -0.002486     -0.035834
      4.92833      1.87826      6.46507         0.003645      0.003348     -0.001172
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.26990672 eV

  ML energy  without entropy=     -319.26990672  ML energy(sigma->0) =     -319.26990672

      MLFF:  cpu time      0.0106: real time      0.0124
     LOOP+:  cpu time      0.0106: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.03169874 E(eV): -.31926991E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.33056   -13.97554   -13.34251     1.19102    -0.96191    -0.30000
  in kB     -28.53686   -27.82990   -26.56932     2.37171    -1.91549    -0.59740
  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.   -28.537     -27.829     -26.569       2.372      -1.915      -0.597
  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)
 -----------------------------------------------------------------------------------
      2.12490      0.22843      6.50780         0.000958      0.007698      0.042676
      0.32373     -4.16340      4.77078        -0.017371     -0.098650     -0.014437
      1.22517     -2.33761      4.80687         0.120499      0.277766      0.001017
      0.25706     -1.98164      5.16260         0.003540     -0.000161     -0.005205
      1.43142     -2.43735      3.74339         0.004829      0.002860      0.001648
      1.95369     -2.67389      5.54035         0.004441      0.009558     -0.003510
     -5.02590     -1.76470      9.71716        -0.001704     -0.001578     -0.000206
     -4.20405     -3.37862      7.78892         0.000873     -0.001344      0.000609
     -3.33742     -0.86572      7.87183         0.002147     -0.004568     -0.001874
     -1.75598      0.13159      9.79164         0.002822     -0.004951     -0.000338
     -1.74396      1.34488      2.42583        -0.000779     -0.001275      0.000436
     -1.71688      1.12198      7.34544         0.005121     -0.004862     -0.004380
     -1.04242      1.89662      4.89503         0.002154      0.000208      0.000277
     -0.78690      3.52110      6.96742         0.003030      0.000205     -0.000481
     -0.73920     -1.33842      7.78499         0.001020      0.000851      0.000549
     -0.52645     -1.04449     11.90045        -0.000473     -0.000195      0.000417
     -4.47144      1.93031      9.65051        -0.082589     -0.064886      0.004907
      0.72529     -3.49368      7.69178        -0.000872     -0.000690      0.008654
      0.84575      5.57061      6.65871        -0.000604      0.000703      0.000210
      0.77322      1.10086      3.07587         0.001250     -0.004823      0.016334
      0.88038     -1.86728      9.83243         0.000733      0.000686     -0.000554
      0.87985      1.42648      6.69162         0.001749     -0.004990     -0.012735
      1.47808     -4.92035      9.80424        -0.001587     -0.002356      0.000933
      1.92768     -1.14814      7.53203        -0.000051      0.003453      0.000048
      1.94768     -0.52009      4.85069        -0.034035     -0.096203     -0.005107
     -2.09029      1.05642     12.22543        -0.001149     -0.003527      0.005200
     -5.85298     -1.32835      7.24026        -0.000025     -0.000896     -0.000516
     -1.74974      5.95521      7.16857         0.002377      0.001605     -0.002409
      3.38471      1.20060      3.38304        -0.004730     -0.010817      0.028862
      3.69516      0.89677      6.61118        -0.003455     -0.003133     -0.012769
      4.54277      3.39132      6.99046        -0.001651     -0.001229     -0.000194
     -4.60341     -1.83997      8.14803         0.000781      0.001499     -0.000646
     -1.87270     -0.24983      8.20127        -0.000558      0.000821     -0.000121
     -1.86755     -0.30552     11.36266         0.000061      0.002048     -0.002107
     -0.66367      5.03087      6.38538         0.003116     -0.003586     -0.004813
     -0.60662      1.96184      6.47259        -0.005784      0.001625      0.001954
     -0.56752      1.96842      3.34189        -0.006624      0.003142      0.001296
      0.73069     -1.93595      8.22392        -0.002529     -0.003001     -0.002003
      0.75643     -1.94224     11.43889        -0.000782      0.000358     -0.000003
      0.88234     -4.99701      8.30371         0.003481      0.001668     -0.000878
      2.09080      0.23411      3.39448        -0.001215     -0.002391     -0.039459
      4.92834      1.87827      6.46507         0.003587      0.003362     -0.001285
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27061544 eV

  ML energy  without entropy=     -319.27061544  ML energy(sigma->0) =     -319.27061544

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.03377979 E(eV): -.31927062E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.32567   -13.97053   -13.33661     1.19705    -0.95893    -0.29906
  in kB     -28.52712   -27.81992   -26.55758     2.38373    -1.90954    -0.59553
  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.   -28.527     -27.819     -26.558       2.384      -1.910      -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)
 -----------------------------------------------------------------------------------
      2.12490      0.22845      6.50792         0.000982      0.008040      0.045326
      0.32361     -4.16400      4.77070        -0.018455     -0.105726     -0.015911
      1.22592     -2.33590      4.80686         0.127981      0.297505      0.002848
      0.25711     -1.98163      5.16245         0.004611     -0.000593     -0.005208
      1.43155     -2.43728      3.74346         0.005086      0.003185      0.000969
      1.95382     -2.67366      5.54026         0.004328      0.010257     -0.003579
     -5.02591     -1.76471      9.71716        -0.001740     -0.001675     -0.000116
     -4.20405     -3.37863      7.78893         0.000898     -0.001473      0.000697
     -3.33741     -0.86574      7.87182         0.002280     -0.004886     -0.002035
     -1.75597      0.13157      9.79164         0.003034     -0.005269     -0.000314
     -1.74397      1.34488      2.42583        -0.000742     -0.001435      0.000453
     -1.71686      1.12196      7.34542         0.005467     -0.005172     -0.004700
     -1.04240      1.89662      4.89503         0.002245      0.000167      0.000225
     -0.78688      3.52110      6.96742         0.003290      0.000382     -0.000518
     -0.73919     -1.33841      7.78499         0.001045      0.001029      0.000614
     -0.52645     -1.04449     11.90045        -0.000538     -0.000244      0.000402
     -4.47182      1.93002      9.65053        -0.087928     -0.068933      0.005122
      0.72529     -3.49369      7.69182        -0.000980     -0.000743      0.009243
      0.84574      5.57061      6.65871        -0.000806      0.000713      0.000295
      0.77323      1.10084      3.07595         0.001474     -0.005336      0.017454
      0.88038     -1.86727      9.83242         0.000782      0.000716     -0.000452
      0.87986      1.42646      6.69156         0.001822     -0.005258     -0.013658
      1.47808     -4.92036      9.80424        -0.001713     -0.002503      0.000990
      1.92768     -1.14812      7.53203        -0.000073      0.003507      0.000153
      1.94752     -0.52053      4.85067        -0.035991     -0.103258     -0.005394
     -2.09029      1.05640     12.22545        -0.001229     -0.003819      0.005553
     -5.85298     -1.32835      7.24026        -0.000047     -0.001016     -0.000525
     -1.74973      5.95521      7.16855         0.002663      0.001975     -0.002547
      3.38469      1.20055      3.38317        -0.005545     -0.011952      0.030831
      3.69514      0.89676      6.61112        -0.003506     -0.003164     -0.013747
      4.54277      3.39132      6.99045        -0.001760     -0.001329     -0.000207
     -4.60341     -1.83997      8.14803         0.000762      0.001609     -0.000754
     -1.87270     -0.24982      8.20127        -0.000701      0.000726     -0.000079
     -1.86755     -0.30552     11.36265         0.000124      0.002253     -0.002211
     -0.66366      5.03086      6.38537         0.003335     -0.003911     -0.005133
     -0.60663      1.96184      6.47259        -0.006187      0.001824      0.002051
     -0.56753      1.96843      3.34190        -0.007240      0.003636      0.001374
      0.73068     -1.93596      8.22391        -0.002730     -0.003400     -0.002144
      0.75643     -1.94224     11.43889        -0.000789      0.000479     -0.000168
      0.88234     -4.99701      8.30371         0.004061      0.002069     -0.000913
      2.09080      0.23410      3.39438        -0.001126     -0.002376     -0.042901
      4.92835      1.87828      6.46507         0.003557      0.003399     -0.001385
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27139101 eV

  ML energy  without entropy=     -319.27139101  ML energy(sigma->0) =     -319.27139101

      MLFF:  cpu time      0.0099: real time      0.0166
     LOOP+:  cpu time      0.0099: real time      0.0166

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.03590294 E(eV): -.31927139E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31982   -13.96544   -13.33178     1.20264    -0.95580    -0.29797
  in kB     -28.51546   -27.80978   -26.54796     2.39485    -1.90331    -0.59336
  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.   -28.515     -27.809     -26.548       2.395      -1.903      -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)
 -----------------------------------------------------------------------------------
      2.12490      0.22848      6.50803         0.001018      0.008414      0.048062
      0.32350     -4.16463      4.77061        -0.019766     -0.113030     -0.017356
      1.22667     -2.33416      4.80686         0.136478      0.317264      0.002828
      0.25719     -1.98164      5.16232         0.004826     -0.000716     -0.004945
      1.43167     -2.43721      3.74351         0.005106      0.003633      0.001610
      1.95394     -2.67342      5.54017         0.004484      0.010841     -0.003468
     -5.02592     -1.76472      9.71716        -0.001781     -0.001771     -0.000065
     -4.20405     -3.37863      7.78893         0.000931     -0.001577      0.000780
     -3.33740     -0.86576      7.87181         0.002407     -0.005216     -0.002202
     -1.75595      0.13154      9.79164         0.003250     -0.005601     -0.000293
     -1.74397      1.34487      2.42583        -0.000727     -0.001592      0.000452
     -1.71683      1.12194      7.34540         0.005827     -0.005475     -0.005034
     -1.04239      1.89662      4.89503         0.002339      0.000131      0.000203
     -0.78687      3.52110      6.96742         0.003537      0.000526     -0.000551
     -0.73919     -1.33841      7.78499         0.001093      0.001188      0.000677
     -0.52646     -1.04449     11.90046        -0.000604     -0.000289      0.000392
     -4.47220      1.92971      9.65056        -0.093162     -0.072876      0.005325
      0.72528     -3.49369      7.69186        -0.001094     -0.000817      0.009843
      0.84574      5.57062      6.65871        -0.000986      0.000744      0.000380
      0.77323      1.10082      3.07602         0.001649     -0.005822      0.018600
      0.88038     -1.86727      9.83242         0.000831      0.000747     -0.000401
      0.87986      1.42644      6.69150         0.001925     -0.005553     -0.014606
      1.47807     -4.92037      9.80425        -0.001844     -0.002652      0.001042
      1.92768     -1.14810      7.53203        -0.000086      0.003584      0.000246
      1.94736     -0.52098      4.85064        -0.038014     -0.110415     -0.005779
     -2.09030      1.05639     12.22547        -0.001309     -0.004112      0.005918
     -5.85298     -1.32835      7.24026        -0.000060     -0.001126     -0.000530
     -1.74972      5.95522      7.16854         0.002935      0.002297     -0.002729
      3.38467      1.20050      3.38331        -0.006275     -0.013042      0.032844
      3.69513      0.89674      6.61106        -0.003622     -0.003237     -0.014740
      4.54276      3.39131      6.99045        -0.001868     -0.001434     -0.000225
     -4.60341     -1.83997      8.14803         0.000743      0.001714     -0.000828
     -1.87270     -0.24982      8.20127        -0.000841      0.000652     -0.000027
     -1.86755     -0.30551     11.36264         0.000164      0.002440     -0.002320
     -0.66365      5.03085      6.38535         0.003604     -0.004236     -0.005488
     -0.60665      1.96185      6.47260        -0.006618      0.002033      0.002150
     -0.56755      1.96844      3.34190        -0.007850      0.004097      0.001443
      0.73068     -1.93596      8.22391        -0.002951     -0.003778     -0.002242
      0.75643     -1.94224     11.43889        -0.000813      0.000574     -0.000319
      0.88235     -4.99700      8.30370         0.004613      0.002444     -0.000942
      2.09079      0.23410      3.39427        -0.001070     -0.002429     -0.046232
      4.92836      1.87829      6.46506         0.003578      0.003473     -0.001474
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27223679 eV

  ML energy  without entropy=     -319.27223679  ML energy(sigma->0) =     -319.27223679

      MLFF:  cpu time      0.0099: real time      0.0143
     LOOP+:  cpu time      0.0099: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.03806952 E(eV): -.31927224E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.31339   -13.96016   -13.32737     1.20821    -0.95251    -0.29682
  in kB     -28.50265   -27.79926   -26.53917     2.40594    -1.89676    -0.59106
  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.   -28.503     -27.799     -26.539       2.406      -1.897      -0.591
  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)
 -----------------------------------------------------------------------------------
      2.12491      0.22850      6.50816         0.001067      0.008812      0.050884
      0.32339     -4.16526      4.77052        -0.021002     -0.120283     -0.018799
      1.22744     -2.33237      4.80687         0.145506      0.337211      0.002130
      0.25729     -1.98165      5.16219         0.004675     -0.000706     -0.004595
      1.43179     -2.43713      3.74355         0.005037      0.004133      0.002797
      1.95405     -2.67318      5.54009         0.004737      0.011395     -0.003351
     -5.02593     -1.76472      9.71716        -0.001826     -0.001866     -0.000045
     -4.20404     -3.37864      7.78893         0.000970     -0.001664      0.000860
     -3.33739     -0.86578      7.87180         0.002530     -0.005558     -0.002373
     -1.75594      0.13152      9.79164         0.003469     -0.005945     -0.000276
     -1.74398      1.34487      2.42584        -0.000729     -0.001747      0.000437
     -1.71681      1.12192      7.34537         0.006196     -0.005786     -0.005376
     -1.04238      1.89662      4.89503         0.002438      0.000099      0.000201
     -0.78685      3.52110      6.96742         0.003780      0.000637     -0.000583
     -0.73918     -1.33840      7.78499         0.001162      0.001330      0.000739
     -0.52646     -1.04449     11.90046        -0.000668     -0.000332      0.000385
     -4.47260      1.92940      9.65058        -0.098579     -0.076988      0.005522
      0.72528     -3.49369      7.69190        -0.001214     -0.000902      0.010456
      0.84574      5.57062      6.65871        -0.001139      0.000796      0.000466
      0.77324      1.10080      3.07610         0.001776     -0.006283      0.019774
      0.88039     -1.86727      9.83242         0.000882      0.000779     -0.000392
      0.87987      1.42641      6.69144         0.002053     -0.005872     -0.015578
      1.47806     -4.92039      9.80425        -0.001980     -0.002804      0.001094
      1.92768     -1.14809      7.53204        -0.000090      0.003681      0.000325
      1.94720     -0.52144      4.85062        -0.040103     -0.117702     -0.006227
     -2.09031      1.05637     12.22550        -0.001393     -0.004403      0.006299
     -5.85298     -1.32836      7.24025        -0.000069     -0.001229     -0.000535
     -1.74971      5.95523      7.16853         0.003205      0.002579     -0.002949
      3.38464      1.20045      3.38344        -0.006899     -0.014078      0.034901
      3.69511      0.89673      6.61100        -0.003806     -0.003355     -0.015750
      4.54275      3.39131      6.99045        -0.001973     -0.001541     -0.000247
     -4.60341     -1.83996      8.14802         0.000726      0.001819     -0.000879
     -1.87270     -0.24982      8.20127        -0.000978      0.000599      0.000030
     -1.86755     -0.30551     11.36264         0.000183      0.002610     -0.002434
     -0.66364      5.03084      6.38534         0.003894     -0.004556     -0.005857
     -0.60666      1.96185      6.47260        -0.007072      0.002253      0.002252
     -0.56757      1.96845      3.34190        -0.008453      0.004527      0.001506
      0.73067     -1.93597      8.22390        -0.003191     -0.004141     -0.002313
      0.75643     -1.94224     11.43889        -0.000850      0.000648     -0.000454
      0.88237     -4.99700      8.30370         0.005124      0.002785     -0.000968
      2.09079      0.23409      3.39417        -0.001050     -0.002537     -0.049521
      4.92837      1.87830      6.46506         0.003652      0.003585     -0.001556
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27315590 eV

  ML energy  without entropy=     -319.27315590  ML energy(sigma->0) =     -319.27315590

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.04028005 E(eV): -.31927316E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30685   -13.95473   -13.32278     1.21400    -0.94905    -0.29565
  in kB     -28.48963   -27.78845   -26.53003     2.41748    -1.88988    -0.58875
  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.   -28.490     -27.788     -26.530       2.418      -1.890      -0.589
  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)
 -----------------------------------------------------------------------------------
      2.12491      0.22852      6.50828         0.001127      0.009229      0.053792
      0.32327     -4.16591      4.77042        -0.022061     -0.127404     -0.020269
      1.22823     -2.33056      4.80688         0.154583      0.357521      0.001775
      0.25739     -1.98166      5.16208         0.004618     -0.000729     -0.004325
      1.43191     -2.43705      3.74361         0.005011      0.004617      0.003841
      1.95415     -2.67293      5.54001         0.004956      0.011981     -0.003354
     -5.02593     -1.76473      9.71716        -0.001873     -0.001962     -0.000045
     -4.20404     -3.37865      7.78894         0.001016     -0.001741      0.000936
     -3.33738     -0.86581      7.87180         0.002652     -0.005908     -0.002547
     -1.75593      0.13150      9.79163         0.003693     -0.006303     -0.000263
     -1.74398      1.34486      2.42584        -0.000743     -0.001899      0.000413
     -1.71678      1.12189      7.34535         0.006575     -0.006111     -0.005723
     -1.04237      1.89662      4.89503         0.002540      0.000070      0.000209
     -0.78684      3.52110      6.96741         0.004026      0.000722     -0.000615
     -0.73918     -1.33840      7.78500         0.001246      0.001460      0.000798
     -0.52646     -1.04450     11.90046        -0.000731     -0.000374      0.000380
     -4.47300      1.92909      9.65060        -0.104268     -0.081345      0.005720
      0.72527     -3.49370      7.69194        -0.001339     -0.000994      0.011081
      0.84573      5.57062      6.65871        -0.001267      0.000866      0.000551
      0.77324      1.10077      3.07618         0.001868     -0.006727      0.020978
      0.88039     -1.86726      9.83242         0.000935      0.000813     -0.000412
      0.87988      1.42639      6.69137         0.002198     -0.006212     -0.016578
      1.47805     -4.92040      9.80425        -0.002118     -0.002960      0.001149
      1.92768     -1.14807      7.53204        -0.000088      0.003796      0.000387
      1.94703     -0.52192      4.85059        -0.042253     -0.125136     -0.006718
     -2.09031      1.05635     12.22552        -0.001481     -0.004692      0.006695
     -5.85298     -1.32836      7.24025        -0.000079     -0.001328     -0.000541
     -1.74970      5.95524      7.16852         0.003476      0.002836     -0.003198
      3.38461      1.20039      3.38359        -0.007432     -0.015068      0.037003
      3.69510      0.89671      6.61094        -0.004046     -0.003512     -0.016779
      4.54274      3.39130      6.99045        -0.002079     -0.001648     -0.000272
     -4.60341     -1.83996      8.14802         0.000711      0.001925     -0.000917
     -1.87270     -0.24982      8.20127        -0.001114      0.000563      0.000088
     -1.86755     -0.30550     11.36263         0.000188      0.002765     -0.002551
     -0.66364      5.03083      6.38533         0.004187     -0.004873     -0.006228
     -0.60668      1.96186      6.47261        -0.007544      0.002485      0.002359
     -0.56759      1.96846      3.34191        -0.009052      0.004934      0.001565
      0.73066     -1.93598      8.22389        -0.003446     -0.004498     -0.002368
      0.75643     -1.94223     11.43889        -0.000896      0.000708     -0.000572
      0.88238     -4.99699      8.30370         0.005595      0.003093     -0.000992
      2.09079      0.23408      3.39405        -0.001060     -0.002688     -0.052818
      4.92838      1.87831      6.46505         0.003771      0.003728     -0.001633
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27415176 eV

  ML energy  without entropy=     -319.27415176  ML energy(sigma->0) =     -319.27415176

      MLFF:  cpu time      0.0106: real time      0.0125
     LOOP+:  cpu time      0.0106: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.04253509 E(eV): -.31927415E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.30047   -13.94926   -13.31778     1.22001    -0.94543    -0.29449
  in kB     -28.47694   -27.77756   -26.52008     2.42944    -1.88267    -0.58643
  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.   -28.477     -27.777     -26.520       2.430      -1.883      -0.586
  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)
 -----------------------------------------------------------------------------------
      2.12491      0.22854      6.50840         0.001194      0.009660      0.056785
      0.32316     -4.16657      4.77032        -0.023008     -0.134464     -0.021777
      1.22903     -2.32870      4.80689         0.163500      0.378265      0.002114
      0.25749     -1.98167      5.16197         0.004844     -0.000849     -0.004195
      1.43202     -2.43696      3.74367         0.005074      0.005061      0.004485
      1.95426     -2.67268      5.53993         0.005107      0.012617     -0.003499
     -5.02594     -1.76474      9.71716        -0.001923     -0.002058     -0.000056
     -4.20403     -3.37865      7.78894         0.001066     -0.001815      0.001011
     -3.33737     -0.86583      7.87179         0.002776     -0.006266     -0.002725
     -1.75591      0.13147      9.79163         0.003922     -0.006672     -0.000253
     -1.74398      1.34485      2.42584        -0.000766     -0.002051      0.000383
     -1.71676      1.12187      7.34533         0.006961     -0.006452     -0.006075
     -1.04236      1.89662      4.89503         0.002646      0.000044      0.000222
     -0.78682      3.52110      6.96741         0.004278      0.000788     -0.000647
     -0.73918     -1.33839      7.78500         0.001340      0.001584      0.000854
     -0.52646     -1.04450     11.90046        -0.000792     -0.000416      0.000376
     -4.47341      1.92877      9.65063        -0.110158     -0.085874      0.005925
      0.72527     -3.49370      7.69198        -0.001470     -0.001088      0.011720
      0.84573      5.57063      6.65871        -0.001378      0.000949      0.000635
      0.77325      1.10075      3.07626         0.001938     -0.007162      0.022214
      0.88039     -1.86726      9.83242         0.000990      0.000847     -0.000449
      0.87989      1.42636      6.69131         0.002354     -0.006568     -0.017605
      1.47805     -4.92041      9.80426        -0.002259     -0.003118      0.001209
      1.92768     -1.14806      7.53204        -0.000084      0.003925      0.000435
      1.94687     -0.52241      4.85057        -0.044462     -0.132727     -0.007237
     -2.09032      1.05633     12.22555        -0.001573     -0.004983      0.007106
     -5.85298     -1.32837      7.24025        -0.000091     -0.001425     -0.000551
     -1.74969      5.95525      7.16851         0.003751      0.003078     -0.003466
      3.38459      1.20034      3.38373        -0.007900     -0.016030      0.039149
      3.69508      0.89670      6.61087        -0.004327     -0.003698     -0.017830
      4.54274      3.39129      6.99045        -0.002185     -0.001755     -0.000300
     -4.60340     -1.83995      8.14802         0.000697      0.002033     -0.000947
     -1.87270     -0.24982      8.20127        -0.001248      0.000539      0.000144
     -1.86755     -0.30550     11.36263         0.000182      0.002911     -0.002670
     -0.66363      5.03082      6.38531         0.004474     -0.005191     -0.006598
     -0.60670      1.96186      6.47261        -0.008029      0.002725      0.002471
     -0.56761      1.96847      3.34191        -0.009653      0.005326      0.001623
      0.73065     -1.93599      8.22389        -0.003709     -0.004852     -0.002418
      0.75642     -1.94223     11.43889        -0.000949      0.000758     -0.000677
      0.88239     -4.99699      8.30370         0.006037      0.003376     -0.001016
      2.09078      0.23408      3.39394        -0.001090     -0.002865     -0.056158
      4.92839      1.87832      6.46505         0.003923      0.003895     -0.001710
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27522798 eV

  ML energy  without entropy=     -319.27522798  ML energy(sigma->0) =     -319.27522798

      MLFF:  cpu time      0.0098: real time      0.0183
     LOOP+:  cpu time      0.0098: real time      0.0183

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.04483546 E(eV): -.31927523E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.29429   -13.94384   -13.31243     1.22609    -0.94167    -0.29332
  in kB     -28.46463   -27.76676   -26.50943     2.44156    -1.87518    -0.58409
  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.   -28.465     -27.766     -26.509       2.442      -1.875      -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)
 -----------------------------------------------------------------------------------
      2.12491      0.22856      6.50853         0.001266      0.010101      0.059859
      0.32304     -4.16725      4.77021        -0.023954     -0.141564     -0.023321
      1.22985     -2.32680      4.80690         0.172303      0.399418      0.002955
      0.25758     -1.98169      5.16188         0.005298     -0.001043     -0.004174
      1.43213     -2.43686      3.74375         0.005202      0.005475      0.004837
      1.95437     -2.67243      5.53986         0.005220      0.013291     -0.003736
     -5.02595     -1.76475      9.71716        -0.001975     -0.002155     -0.000070
     -4.20403     -3.37866      7.78894         0.001121     -0.001889      0.001085
     -3.33736     -0.86585      7.87178         0.002904     -0.006631     -0.002906
     -1.75590      0.13145      9.79163         0.004157     -0.007055     -0.000246
     -1.74398      1.34484      2.42584        -0.000794     -0.002203      0.000350
     -1.71673      1.12184      7.34531         0.007356     -0.006809     -0.006432
     -1.04235      1.89662      4.89504         0.002755      0.000019      0.000236
     -0.78681      3.52111      6.96741         0.004535      0.000842     -0.000680
     -0.73917     -1.33839      7.78500         0.001438      0.001703      0.000908
     -0.52647     -1.04450     11.90046        -0.000851     -0.000460      0.000373
     -4.47382      1.92845      9.65065        -0.116136     -0.090465      0.006138
      0.72526     -3.49371      7.69203        -0.001604     -0.001181      0.012373
      0.84572      5.57063      6.65871        -0.001478      0.001040      0.000719
      0.77326      1.10072      3.07635         0.001999     -0.007598      0.023482
      0.88040     -1.86726      9.83241         0.001046      0.000882     -0.000492
      0.87990      1.42634      6.69124         0.002516     -0.006938     -0.018661
      1.47804     -4.92042      9.80426        -0.002403     -0.003280      0.001275
      1.92768     -1.14804      7.53204        -0.000079      0.004064      0.000472
      1.94670     -0.52290      4.85054        -0.046730     -0.140477     -0.007768
     -2.09032      1.05631     12.22558        -0.001668     -0.005276      0.007528
     -5.85299     -1.32837      7.24025        -0.000106     -0.001521     -0.000564
     -1.74967      5.95526      7.16849         0.004028      0.003311     -0.003746
      3.38456      1.20028      3.38388        -0.008331     -0.016982      0.041341
      3.69507      0.89669      6.61080        -0.004634     -0.003903     -0.018903
      4.54273      3.39129      6.99045        -0.002293     -0.001863     -0.000329
     -4.60340     -1.83995      8.14802         0.000685      0.002145     -0.000974
     -1.87271     -0.24982      8.20127        -0.001381      0.000524      0.000199
     -1.86755     -0.30549     11.36262         0.000172      0.003052     -0.002791
     -0.66362      5.03081      6.38530         0.004761     -0.005512     -0.006972
     -0.60671      1.96187      6.47262        -0.008523      0.002969      0.002587
     -0.56763      1.96848      3.34191        -0.010261      0.005712      0.001681
      0.73065     -1.93600      8.22388        -0.003979     -0.005207     -0.002471
      0.75642     -1.94223     11.43888        -0.001006      0.000803     -0.000774
      0.88240     -4.99698      8.30370         0.006462      0.003639     -0.001039
      2.09078      0.23407      3.39382        -0.001134     -0.003057     -0.059558
      4.92840      1.87833      6.46505         0.004097      0.004078     -0.001788
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27638818 eV

  ML energy  without entropy=     -319.27638818  ML energy(sigma->0) =     -319.27638818

      MLFF:  cpu time      0.0099: real time      0.0144
     LOOP+:  cpu time      0.0099: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.04718199 E(eV): -.31927639E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28819   -13.93850   -13.30689     1.23212    -0.93780    -0.29210
  in kB     -28.45249   -27.75614   -26.49840     2.45356    -1.86748    -0.58166
  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.   -28.452     -27.756     -26.498       2.454      -1.867      -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)
 -----------------------------------------------------------------------------------
      2.12492      0.22859      6.50866         0.001338      0.010551      0.063013
      0.32292     -4.16793      4.77010        -0.024963     -0.148760     -0.024895
      1.23069     -2.32487      4.80691         0.181136      0.420921      0.003945
      0.25769     -1.98171      5.16179         0.005841     -0.001259     -0.004198
      1.43223     -2.43676      3.74384         0.005350      0.005882      0.005119
      1.95447     -2.67217      5.53978         0.005335      0.013982     -0.004008
     -5.02596     -1.76476      9.71716        -0.002029     -0.002252     -0.000083
     -4.20402     -3.37867      7.78895         0.001178     -0.001966      0.001158
     -3.33735     -0.86588      7.87177         0.003037     -0.007002     -0.003091
     -1.75588      0.13142      9.79163         0.004399     -0.007451     -0.000242
     -1.74399      1.34484      2.42584        -0.000824     -0.002355      0.000317
     -1.71670      1.12182      7.34528         0.007759     -0.007180     -0.006794
     -1.04234      1.89662      4.89504         0.002867     -0.000003      0.000248
     -0.78679      3.52111      6.96741         0.004797      0.000891     -0.000713
     -0.73917     -1.33838      7.78501         0.001540      0.001822      0.000961
     -0.52647     -1.04450     11.90046        -0.000909     -0.000506      0.000371
     -4.47424      1.92812      9.65067        -0.122137     -0.095058      0.006358
      0.72526     -3.49371      7.69207        -0.001743     -0.001273      0.013043
      0.84572      5.57063      6.65872        -0.001574      0.001136      0.000803
      0.77327      1.10069      3.07643         0.002060     -0.008039      0.024782
      0.88040     -1.86725      9.83241         0.001104      0.000918     -0.000537
      0.87991      1.42631      6.69118         0.002681     -0.007320     -0.019744
      1.47803     -4.92043      9.80427        -0.002549     -0.003445      0.001347
      1.92768     -1.14803      7.53204        -0.000076      0.004211      0.000499
      1.94653     -0.52341      4.85051        -0.049058     -0.148387     -0.008300
     -2.09033      1.05630     12.22560        -0.001763     -0.005574      0.007962
     -5.85299     -1.32838      7.24025        -0.000124     -0.001617     -0.000580
     -1.74966      5.95527      7.16848         0.004306      0.003540     -0.004036
      3.38453      1.20021      3.38403        -0.008747     -0.017938      0.043580
      3.69505      0.89667      6.61074        -0.004956     -0.004119     -0.020000
      4.54272      3.39128      6.99045        -0.002403     -0.001972     -0.000360
     -4.60340     -1.83995      8.14802         0.000675      0.002260     -0.001003
     -1.87271     -0.24981      8.20127        -0.001513      0.000513      0.000250
     -1.86755     -0.30548     11.36262         0.000160      0.003191     -0.002912
     -0.66361      5.03080      6.38528         0.005051     -0.005838     -0.007353
     -0.60673      1.96187      6.47262        -0.009023      0.003214      0.002707
     -0.56765      1.96849      3.34192        -0.010881      0.006096      0.001740
      0.73064     -1.93601      8.22388        -0.004253     -0.005564     -0.002532
      0.75642     -1.94223     11.43888        -0.001065      0.000843     -0.000864
      0.88241     -4.99697      8.30369         0.006878      0.003890     -0.001060
      2.09078      0.23407      3.39370        -0.001186     -0.003253     -0.063026
      4.92841      1.87833      6.46504         0.004284      0.004271     -0.001869
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27763605 eV

  ML energy  without entropy=     -319.27763605  ML energy(sigma->0) =     -319.27763605

      MLFF:  cpu time      0.0098: real time      0.0178
     LOOP+:  cpu time      0.0098: real time      0.0178

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.04957541 E(eV): -.31927764E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.28210   -13.93327   -13.30129     1.23805    -0.93383    -0.29084
  in kB     -28.44034   -27.74571   -26.48723     2.46536    -1.85956    -0.57915
  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.   -28.440     -27.745     -26.487       2.466      -1.860      -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)
 -----------------------------------------------------------------------------------
      2.12492      0.22861      6.50879         0.001410      0.011008      0.066244
      0.32280     -4.16863      4.76998        -0.026044     -0.156052     -0.026493
      1.23154     -2.32290      4.80693         0.190115      0.442722      0.004845
      0.25779     -1.98173      5.16171         0.006371     -0.001459     -0.004222
      1.43233     -2.43665      3.74394         0.005485      0.006297      0.005485
      1.95457     -2.67191      5.53971         0.005471      0.014680     -0.004282
     -5.02596     -1.76476      9.71716        -0.002085     -0.002350     -0.000093
     -4.20402     -3.37867      7.78895         0.001239     -0.002048      0.001231
     -3.33734     -0.86590      7.87175         0.003175     -0.007379     -0.003278
     -1.75587      0.13139      9.79163         0.004649     -0.007860     -0.000239
     -1.74399      1.34483      2.42584        -0.000856     -0.002509      0.000283
     -1.71668      1.12179      7.34526         0.008172     -0.007563     -0.007161
     -1.04233      1.89662      4.89504         0.002982     -0.000023      0.000258
     -0.78677      3.52111      6.96740         0.005063      0.000939     -0.000746
     -0.73916     -1.33838      7.78501         0.001644      0.001939      0.001013
     -0.52647     -1.04450     11.90046        -0.000967     -0.000552      0.000368
     -4.47467      1.92778      9.65069        -0.128152     -0.099643      0.006583
      0.72525     -3.49371      7.69212        -0.001885     -0.001364      0.013729
      0.84571      5.57064      6.65872        -0.001670      0.001236      0.000887
      0.77327      1.10066      3.07652         0.002125     -0.008491      0.026114
      0.88041     -1.86725      9.83241         0.001164      0.000955     -0.000581
      0.87992      1.42629      6.69111         0.002849     -0.007713     -0.020856
      1.47802     -4.92044      9.80427        -0.002698     -0.003613      0.001423
      1.92768     -1.14801      7.53204        -0.000074      0.004365      0.000520
      1.94636     -0.52393      4.85048        -0.051448     -0.156456     -0.008827
     -2.09033      1.05628     12.22563        -0.001860     -0.005879      0.008406
     -5.85299     -1.32838      7.24024        -0.000145     -0.001713     -0.000598
     -1.74964      5.95528      7.16847         0.004586      0.003766     -0.004332
      3.38450      1.20015      3.38418        -0.009164     -0.018909      0.045866
      3.69503      0.89666      6.61067        -0.005285     -0.004341     -0.021121
      4.54271      3.39127      6.99045        -0.002516     -0.002082     -0.000392
     -4.60340     -1.83994      8.14801         0.000666      0.002378     -0.001033
     -1.87271     -0.24981      8.20127        -0.001645      0.000505      0.000297
     -1.86755     -0.30548     11.36261         0.000148      0.003331     -0.003034
     -0.66360      5.03079      6.38527         0.005349     -0.006172     -0.007746
     -0.60675      1.96188      6.47263        -0.009530      0.003458      0.002830
     -0.56767      1.96850      3.34192        -0.011514      0.006481      0.001801
      0.73063     -1.93602      8.22387        -0.004530     -0.005925     -0.002601
      0.75642     -1.94223     11.43888        -0.001127      0.000882     -0.000950
      0.88243     -4.99696      8.30369         0.007294      0.004134     -0.001080
      2.09078      0.23406      3.39357        -0.001243     -0.003450     -0.066566
      4.92842      1.87834      6.46504         0.004480      0.004471     -0.001954
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.27897540 eV

  ML energy  without entropy=     -319.27897540  ML energy(sigma->0) =     -319.27897540

      MLFF:  cpu time      0.0099: real time      0.0155
     LOOP+:  cpu time      0.0099: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.05201644 E(eV): -.31927898E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27604   -13.92820   -13.29573     1.24377    -0.92981    -0.28956
  in kB     -28.42829   -27.73562   -26.47616     2.47676    -1.85157    -0.57660
  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.   -28.428     -27.735     -26.476       2.477      -1.852      -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)
 -----------------------------------------------------------------------------------
      2.12492      0.22863      6.50892         0.001481      0.011466      0.069500
      0.32269     -4.16933      4.76986        -0.027154     -0.163299     -0.028088
      1.23239     -2.32092      4.80694         0.199134      0.464458      0.005586
      0.25790     -1.98175      5.16163         0.006851     -0.001633     -0.004233
      1.43243     -2.43654      3.74403         0.005597      0.006719      0.005965
      1.95467     -2.67164      5.53963         0.005624      0.015372     -0.004549
     -5.02597     -1.76477      9.71716        -0.002142     -0.002446     -0.000100
     -4.20402     -3.37868      7.78895         0.001301     -0.002133      0.001303
     -3.33733     -0.86593      7.87174         0.003315     -0.007755     -0.003464
     -1.75585      0.13137      9.79163         0.004903     -0.008275     -0.000237
     -1.74399      1.34482      2.42584        -0.000889     -0.002663      0.000251
     -1.71665      1.12177      7.34524         0.008587     -0.007950     -0.007528
     -1.04232      1.89662      4.89504         0.003097     -0.000042      0.000267
     -0.78676      3.52112      6.96740         0.005329      0.000986     -0.000777
     -0.73915     -1.33837      7.78501         0.001746      0.002056      0.001065
     -0.52648     -1.04450     11.90047        -0.001023     -0.000599      0.000365
     -4.47511      1.92745      9.65072        -0.134108     -0.104172      0.006809
      0.72525     -3.49372      7.69217        -0.002028     -0.001453      0.014423
      0.84571      5.57064      6.65872        -0.001766      0.001336      0.000971
      0.77328      1.10063      3.07661         0.002195     -0.008946      0.027457
      0.88041     -1.86725      9.83241         0.001225      0.000992     -0.000623
      0.87993      1.42626      6.69104         0.003015     -0.008109     -0.021977
      1.47801     -4.92046      9.80428        -0.002847     -0.003782      0.001502
      1.92768     -1.14800      7.53204        -0.000074      0.004522      0.000535
      1.94618     -0.52446      4.85045        -0.053859     -0.164554     -0.009342
     -2.09034      1.05626     12.22566        -0.001955     -0.006186      0.008853
     -5.85299     -1.32839      7.24024        -0.000168     -0.001808     -0.000618
     -1.74963      5.95530      7.16845         0.004863      0.003988     -0.004628
      3.38447      1.20009      3.38433        -0.009583     -0.019885      0.048162
      3.69501      0.89664      6.61059        -0.005614     -0.004564     -0.022248
      4.54270      3.39127      6.99045        -0.002630     -0.002194     -0.000424
     -4.60340     -1.83994      8.14801         0.000658      0.002496     -0.001065
     -1.87272     -0.24981      8.20127        -0.001774      0.000497      0.000342
     -1.86755     -0.30547     11.36260         0.000138      0.003470     -0.003156
     -0.66359      5.03077      6.38525         0.005652     -0.006508     -0.008144
     -0.60677      1.96189      6.47263        -0.010034      0.003698      0.002953
     -0.56769      1.96852      3.34192        -0.012151      0.006865      0.001864
      0.73062     -1.93603      8.22387        -0.004806     -0.006284     -0.002679
      0.75642     -1.94223     11.43888        -0.001189      0.000920     -0.001033
      0.88244     -4.99696      8.30369         0.007707      0.004369     -0.001097
      2.09077      0.23405      3.39344        -0.001301     -0.003644     -0.070122
      4.92842      1.87835      6.46504         0.004678      0.004673     -0.002040
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.28038699 eV

  ML energy  without entropy=     -319.28038699  ML energy(sigma->0) =     -319.28038699

      MLFF:  cpu time      0.0099: real time      0.0179
     LOOP+:  cpu time      0.0099: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.05446654 E(eV): -.31928039E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.27007   -13.92332   -13.29023     1.24929    -0.92579    -0.28827
  in kB     -28.41640   -27.72590   -26.46521     2.48774    -1.84355    -0.57405
  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.   -28.416     -27.725     -26.465       2.488      -1.844      -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)
 -----------------------------------------------------------------------------------
      2.12492      0.22865      6.50906         0.001549      0.011921      0.072759
      0.32257     -4.17003      4.76975        -0.028263     -0.170434     -0.029673
      1.23324     -2.31894      4.80697         0.208123      0.486012      0.006224
      0.25802     -1.98178      5.16156         0.007302     -0.001786     -0.004237
      1.43253     -2.43642      3.74413         0.005693      0.007143      0.006518
      1.95477     -2.67138      5.53956         0.005779      0.016060     -0.004818
     -5.02598     -1.76478      9.71715        -0.002200     -0.002540     -0.000104
     -4.20401     -3.37869      7.78896         0.001364     -0.002220      0.001374
     -3.33732     -0.86595      7.87173         0.003455     -0.008129     -0.003650
     -1.75584      0.13134      9.79163         0.005158     -0.008695     -0.000236
     -1.74400      1.34481      2.42585        -0.000922     -0.002816      0.000220
     -1.71662      1.12174      7.34521         0.009003     -0.008339     -0.007895
     -1.04231      1.89662      4.89504         0.003212     -0.000058      0.000274
     -0.78674      3.52112      6.96740         0.005593      0.001032     -0.000808
     -0.73915     -1.33836      7.78502         0.001847      0.002170      0.001115
     -0.52648     -1.04450     11.90047        -0.001078     -0.000646      0.000363
     -4.47554      1.92711      9.65074        -0.139995     -0.108639      0.007034
      0.72524     -3.49372      7.69221        -0.002172     -0.001540      0.015119
      0.84570      5.57065      6.65873        -0.001862      0.001435      0.001054
      0.77329      1.10061      3.07670         0.002271     -0.009401      0.028802
      0.88041     -1.86725      9.83241         0.001286      0.001030     -0.000662
      0.87994      1.42624      6.69097         0.003179     -0.008506     -0.023101
      1.47800     -4.92047      9.80428        -0.002996     -0.003952      0.001583
      1.92768     -1.14798      7.53205        -0.000077      0.004679      0.000546
      1.94601     -0.52498      4.85042        -0.056278     -0.172635     -0.009844
     -2.09035      1.05624     12.22569        -0.002049     -0.006493      0.009301
     -5.85299     -1.32839      7.24024        -0.000192     -0.001902     -0.000639
     -1.74961      5.95531      7.16844         0.005135      0.004206     -0.004922
      3.38443      1.20003      3.38449        -0.010006     -0.020861      0.050457
      3.69500      0.89663      6.61052        -0.005938     -0.004785     -0.023375
      4.54269      3.39126      6.99044        -0.002744     -0.002306     -0.000456
     -4.60340     -1.83993      8.14801         0.000650      0.002615     -0.001100
     -1.87272     -0.24981      8.20127        -0.001899      0.000488      0.000382
     -1.86755     -0.30546     11.36260         0.000131      0.003608     -0.003276
     -0.66358      5.03076      6.38524         0.005956     -0.006846     -0.008544
     -0.60678      1.96189      6.47264        -0.010535      0.003932      0.003075
     -0.56772      1.96853      3.34193        -0.012790      0.007247      0.001928
      0.73061     -1.93605      8.22386        -0.005078     -0.006640     -0.002764
      0.75641     -1.94223     11.43888        -0.001252      0.000956     -0.001112
      0.88246     -4.99695      8.30369         0.008118      0.004599     -0.001111
      2.09077      0.23405      3.39332        -0.001358     -0.003835     -0.073674
      4.92843      1.87836      6.46503         0.004875      0.004874     -0.002127
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.28186274 eV

  ML energy  without entropy=     -319.28186274  ML energy(sigma->0) =     -319.28186274

      MLFF:  cpu time      0.0099: real time      0.0144
     LOOP+:  cpu time      0.0099: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.05691209 E(eV): -.31928186E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.26427   -13.91867   -13.28481     1.25456    -0.92179    -0.28700
  in kB     -28.40485   -27.71664   -26.45442     2.49825    -1.83558    -0.57152
  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.   -28.405     -27.716     -26.454       2.498      -1.836      -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)
 -----------------------------------------------------------------------------------
      2.12493      0.22867      6.50919         0.001616      0.012369      0.075990
      0.32246     -4.17071      4.76963        -0.029349     -0.177384     -0.031236
      1.23408     -2.31698      4.80699         0.216966      0.507191      0.006824
      0.25814     -1.98181      5.16148         0.007748     -0.001930     -0.004243
      1.43263     -2.43631      3.74423         0.005781      0.007560      0.007090
      1.95486     -2.67112      5.53948         0.005925      0.016742     -0.005094
     -5.02598     -1.76479      9.71715        -0.002257     -0.002632     -0.000106
     -4.20401     -3.37869      7.78896         0.001427     -0.002308      0.001444
     -3.33731     -0.86598      7.87172         0.003595     -0.008498     -0.003832
     -1.75582      0.13131      9.79163         0.005414     -0.009115     -0.000235
     -1.74400      1.34480      2.42585        -0.000954     -0.002967      0.000190
     -1.71660      1.12172      7.34519         0.009415     -0.008726     -0.008257
     -1.04230      1.89662      4.89504         0.003327     -0.000073      0.000279
     -0.78672      3.52112      6.96740         0.005855      0.001077     -0.000839
     -0.73914     -1.33836      7.78502         0.001946      0.002283      0.001163
     -0.52648     -1.04451     11.90047        -0.001133     -0.000693      0.000361
     -4.47596      1.92678      9.65076        -0.145767     -0.113013      0.007258
      0.72523     -3.49373      7.69226        -0.002314     -0.001628      0.015812
      0.84570      5.57065      6.65873        -0.001959      0.001534      0.001135
      0.77330      1.10058      3.07678         0.002349     -0.009852      0.030137
      0.88042     -1.86724      9.83241         0.001347      0.001068     -0.000699
      0.87995      1.42621      6.69090         0.003340     -0.008900     -0.024217
      1.47799     -4.92048      9.80429        -0.003143     -0.004119      0.001663
      1.92768     -1.14797      7.53205        -0.000081      0.004834      0.000554
      1.94584     -0.52550      4.85039        -0.058678     -0.180620     -0.010333
     -2.09035      1.05622     12.22572        -0.002141     -0.006798      0.009744
     -5.85299     -1.32840      7.24024        -0.000216     -0.001994     -0.000660
     -1.74960      5.95532      7.16842         0.005403      0.004420     -0.005211
      3.38440      1.19996      3.38464        -0.010428     -0.021830      0.052727
      3.69498      0.89661      6.61045        -0.006256     -0.005002     -0.024492
      4.54268      3.39125      6.99044        -0.002858     -0.002416     -0.000487
     -4.60340     -1.83993      8.14801         0.000644      0.002732     -0.001136
     -1.87272     -0.24981      8.20127        -0.002019      0.000477      0.000420
     -1.86755     -0.30546     11.36259         0.000127      0.003743     -0.003393
     -0.66357      5.03075      6.38522         0.006259     -0.007183     -0.008941
     -0.60680      1.96190      6.47264        -0.011026      0.004160      0.003195
     -0.56774      1.96854      3.34193        -0.013424      0.007622      0.001991
      0.73060     -1.93606      8.22386        -0.005344     -0.006990     -0.002855
      0.75641     -1.94222     11.43888        -0.001315      0.000992     -0.001188
      0.88247     -4.99694      8.30368         0.008523      0.004821     -0.001121
      2.09077      0.23404      3.39319        -0.001415     -0.004023     -0.077185
      4.92844      1.87837      6.46503         0.005070      0.005073     -0.002215
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.28338686 eV

  ML energy  without entropy=     -319.28338686  ML energy(sigma->0) =     -319.28338686

      MLFF:  cpu time      0.0154: real time      0.0166
     LOOP+:  cpu time      0.0154: real time      0.0166

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.05932979 E(eV): -.31928339E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25865   -13.91424   -13.27945     1.25961    -0.91781    -0.28575
  in kB     -28.39366   -27.70783   -26.44375     2.50830    -1.82766    -0.56902
  external pressure =      -27.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.51 kB
  Total+kin.   -28.394     -27.707     -26.444       2.509      -1.828      -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)
 -----------------------------------------------------------------------------------
      2.12493      0.22869      6.50931         0.001680      0.012810      0.079188
      0.32234     -4.17139      4.76951        -0.030413     -0.184149     -0.032776
      1.23490     -2.31505      4.80702         0.225640      0.527993      0.007423
      0.25825     -1.98183      5.16142         0.008208     -0.002071     -0.004259
      1.43272     -2.43620      3.74434         0.005866      0.007968      0.007657
      1.95496     -2.67086      5.53940         0.006058      0.017419     -0.005381
     -5.02599     -1.76479      9.71715        -0.002314     -0.002720     -0.000106
     -4.20400     -3.37870      7.78897         0.001490     -0.002397      0.001512
     -3.33730     -0.86600      7.87171         0.003733     -0.008861     -0.004012
     -1.75580      0.13129      9.79163         0.005670     -0.009535     -0.000235
     -1.74400      1.34479      2.42585        -0.000985     -0.003115      0.000162
     -1.71657      1.12169      7.34516         0.009824     -0.009110     -0.008616
     -1.04229      1.89662      4.89504         0.003439     -0.000087      0.000284
     -0.78671      3.52113      6.96739         0.006113      0.001121     -0.000868
     -0.73914     -1.33835      7.78502         0.002043      0.002392      0.001209
     -0.52649     -1.04451     11.90047        -0.001186     -0.000739      0.000359
     -4.47638      1.92646      9.65078        -0.151421     -0.117291      0.007480
      0.72523     -3.49373      7.69230        -0.002456     -0.001715      0.016500
      0.84569      5.57065      6.65873        -0.002055      0.001631      0.001214
      0.77330      1.10055      3.07687         0.002430     -0.010298      0.031460
      0.88042     -1.86724      9.83240         0.001407      0.001106     -0.000734
      0.87996      1.42618      6.69083         0.003498     -0.009291     -0.025325
      1.47798     -4.92049      9.80429        -0.003288     -0.004285      0.001743
      1.92768     -1.14795      7.53205        -0.000088      0.004986      0.000558
      1.94567     -0.52602      4.85036        -0.061057     -0.188503     -0.010811
     -2.09036      1.05620     12.22574        -0.002231     -0.007101      0.010184
     -5.85299     -1.32841      7.24024        -0.000240     -0.002084     -0.000680
     -1.74958      5.95533      7.16841         0.005665      0.004628     -0.005495
      3.38437      1.19990      3.38479        -0.010848     -0.022791      0.054970
      3.69496      0.89660      6.61038        -0.006566     -0.005215     -0.025598
      4.54268      3.39124      6.99044        -0.002970     -0.002526     -0.000518
     -4.60340     -1.83992      8.14801         0.000638      0.002846     -0.001174
     -1.87273     -0.24981      8.20127        -0.002135      0.000463      0.000455
     -1.86755     -0.30545     11.36259         0.000125      0.003875     -0.003508
     -0.66356      5.03074      6.38521         0.006560     -0.007518     -0.009334
     -0.60682      1.96191      6.47265        -0.011510      0.004382      0.003313
     -0.56776      1.96855      3.34193        -0.014051      0.007992      0.002055
      0.73060     -1.93607      8.22385        -0.005605     -0.007334     -0.002949
      0.75641     -1.94222     11.43887        -0.001378      0.001026     -0.001262
      0.88248     -4.99693      8.30368         0.008924      0.005037     -0.001128
      2.09077      0.23403      3.39306        -0.001472     -0.004209     -0.080654
      4.92845      1.87838      6.46502         0.005261      0.005269     -0.002303
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.28495589 eV

  ML energy  without entropy=     -319.28495589  ML energy(sigma->0) =     -319.28495589

      MLFF:  cpu time      0.0163: real time      0.0198
     LOOP+:  cpu time      0.0163: real time      0.0198

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.06171839 E(eV): -.31928496E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.25325   -13.91007   -13.27419     1.26441    -0.91389    -0.28452
  in kB     -28.38291   -27.69952   -26.43327     2.51785    -1.81986    -0.56658
  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.   -28.383     -27.699     -26.433       2.518      -1.820      -0.567
  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)
 -----------------------------------------------------------------------------------
      2.12493      0.22872      6.50944         0.001742      0.013241      0.082332
      0.32223     -4.17205      4.76939        -0.031451     -0.190697     -0.034284
      1.23571     -2.31315      4.80704         0.234089      0.548300      0.008026
      0.25837     -1.98186      5.16135         0.008681     -0.002209     -0.004284
      1.43280     -2.43608      3.74445         0.005948      0.008365      0.008209
      1.95504     -2.67061      5.53933         0.006176      0.018087     -0.005676
     -5.02600     -1.76480      9.71715        -0.002370     -0.002805     -0.000106
     -4.20400     -3.37871      7.78897         0.001553     -0.002486      0.001578
     -3.33729     -0.86602      7.87170         0.003869     -0.009216     -0.004187
     -1.75579      0.13126      9.79163         0.005923     -0.009951     -0.000235
     -1.74400      1.34479      2.42585        -0.001016     -0.003261      0.000135
     -1.71654      1.12167      7.34514         0.010226     -0.009488     -0.008968
     -1.04228      1.89662      4.89504         0.003550     -0.000099      0.000288
     -0.78669      3.52113      6.96739         0.006366      0.001163     -0.000897
     -0.73913     -1.33834      7.78503         0.002137      0.002498      0.001252
     -0.52649     -1.04451     11.90047        -0.001238     -0.000784      0.000357
     -4.47679      1.92614      9.65080        -0.156922     -0.121444      0.007700
      0.72522     -3.49374      7.69235        -0.002596     -0.001801      0.017179
      0.84569      5.57066      6.65874        -0.002150      0.001727      0.001291
      0.77331      1.10052      3.07695         0.002511     -0.010736      0.032762
      0.88043     -1.86724      9.83240         0.001466      0.001143     -0.000767
      0.87996      1.42616      6.69076         0.003651     -0.009676     -0.026416
      1.47797     -4.92050      9.80430        -0.003430     -0.004449      0.001822
      1.92768     -1.14794      7.53205        -0.000096      0.005135      0.000560
      1.94551     -0.52653      4.85033        -0.063399     -0.196235     -0.011277
     -2.09037      1.05618     12.22577        -0.002319     -0.007399      0.010616
     -5.85299     -1.32841      7.24023        -0.000262     -0.002171     -0.000700
     -1.74957      5.95535      7.16839         0.005920      0.004831     -0.005773
      3.38435      1.19984      3.38494        -0.011264     -0.023736      0.057174
      3.69494      0.89659      6.61031        -0.006869     -0.005424     -0.026686
      4.54267      3.39124      6.99044        -0.003082     -0.002635     -0.000549
     -4.60339     -1.83992      8.14800         0.000632      0.002958     -0.001213
     -1.87273     -0.24981      8.20127        -0.002246      0.000447      0.000487
     -1.86755     -0.30545     11.36258         0.000127      0.004002     -0.003620
     -0.66355      5.03073      6.38520         0.006856     -0.007850     -0.009720
     -0.60684      1.96191      6.47265        -0.011983      0.004598      0.003428
     -0.56778      1.96857      3.34194        -0.014669      0.008354      0.002118
      0.73059     -1.93608      8.22385        -0.005861     -0.007670     -0.003045
      0.75641     -1.94222     11.43887        -0.001439      0.001058     -0.001333
      0.88250     -4.99692      8.30368         0.009317      0.005246     -0.001132
      2.09077      0.23403      3.39294        -0.001528     -0.004395     -0.084057
      4.92846      1.87839      6.46502         0.005449      0.005461     -0.002390
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.28655709 eV

  ML energy  without entropy=     -319.28655709  ML energy(sigma->0) =     -319.28655709

      MLFF:  cpu time      0.0153: real time      0.0209
     LOOP+:  cpu time      0.0153: real time      0.0209

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.06406348 E(eV): -.31928656E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24806   -13.90613   -13.26901     1.26896    -0.91002    -0.28332
  in kB     -28.37256   -27.69167   -26.42296     2.52692    -1.81216    -0.56418
  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.   -28.372     -27.691     -26.423       2.527      -1.812      -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)
 -----------------------------------------------------------------------------------
      2.12494      0.22874      6.50957         0.001803      0.013664      0.085431
      0.32213     -4.17271      4.76928        -0.032471     -0.197053     -0.035766
      1.23651     -2.31128      4.80707         0.242340      0.568171      0.008626
      0.25849     -1.98189      5.16129         0.009166     -0.002345     -0.004316
      1.43288     -2.43597      3.74456         0.006027      0.008752      0.008752
      1.95513     -2.67037      5.53925         0.006282      0.018747     -0.005977
     -5.02600     -1.76481      9.71715        -0.002425     -0.002887     -0.000106
     -4.20400     -3.37871      7.78898         0.001616     -0.002574      0.001643
     -3.33728     -0.86605      7.87169         0.004003     -0.009564     -0.004359
     -1.75577      0.13124      9.79163         0.006175     -0.010365     -0.000235
     -1.74401      1.34478      2.42585        -0.001046     -0.003404      0.000110
     -1.71652      1.12164      7.34512         0.010623     -0.009861     -0.009316
     -1.04228      1.89662      4.89504         0.003659     -0.000110      0.000292
     -0.78667      3.52113      6.96739         0.006615      0.001203     -0.000925
     -0.73913     -1.33834      7.78503         0.002230      0.002602      0.001294
     -0.52649     -1.04451     11.90047        -0.001288     -0.000829      0.000356
     -4.47719      1.92583      9.65082        -0.162283     -0.125484      0.007917
      0.72521     -3.49374      7.69239        -0.002734     -0.001888      0.017851
      0.84568      5.57066      6.65874        -0.002244      0.001822      0.001366
      0.77332      1.10049      3.07704         0.002593     -0.011166      0.034047
      0.88043     -1.86723      9.83240         0.001525      0.001180     -0.000800
      0.87997      1.42613      6.69069         0.003802     -0.010055     -0.027493
      1.47797     -4.92052      9.80430        -0.003570     -0.004610      0.001900
      1.92768     -1.14793      7.53205        -0.000106      0.005280      0.000560
      1.94534     -0.52703      4.85031        -0.065710     -0.203836     -0.011732
     -2.09037      1.05616     12.22580        -0.002406     -0.007693      0.011042
     -5.85299     -1.32842      7.24023        -0.000285     -0.002256     -0.000720
     -1.74955      5.95536      7.16838         0.006170      0.005029     -0.006045
      3.38432      1.19978      3.38509        -0.011675     -0.024667      0.059343
      3.69493      0.89657      6.61025        -0.007165     -0.005629     -0.027758
      4.54266      3.39123      6.99044        -0.003192     -0.002742     -0.000578
     -4.60339     -1.83991      8.14800         0.000627      0.003068     -0.001252
     -1.87273     -0.24981      8.20127        -0.002353      0.000428      0.000517
     -1.86755     -0.30544     11.36258         0.000131      0.004126     -0.003729
     -0.66354      5.03072      6.38518         0.007148     -0.008180     -0.010100
     -0.60686      1.96192      6.47266        -0.012447      0.004809      0.003540
     -0.56780      1.96858      3.34194        -0.015279      0.008710      0.002181
      0.73058     -1.93609      8.22385        -0.006111     -0.008000     -0.003144
      0.75640     -1.94222     11.43887        -0.001500      0.001090     -0.001403
      0.88251     -4.99692      8.30368         0.009703      0.005448     -0.001132
      2.09076      0.23402      3.39282        -0.001584     -0.004581     -0.087403
      4.92847      1.87839      6.46502         0.005633      0.005650     -0.002476
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.28819138 eV

  ML energy  without entropy=     -319.28819138  ML energy(sigma->0) =     -319.28819138

      MLFF:  cpu time      0.0141: real time      0.0206
     LOOP+:  cpu time      0.0141: real time      0.0206

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.06637147 E(eV): -.31928819E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.24307   -13.90242   -13.26394     1.27327    -0.90622    -0.28214
  in kB     -28.36263   -27.68430   -26.41287     2.53550    -1.80459    -0.56182
  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.   -28.363     -27.684     -26.413       2.536      -1.805      -0.562
  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)
 -----------------------------------------------------------------------------------
      2.12494      0.22875      6.50969         0.001862      0.014077      0.088469
      0.32202     -4.17334      4.76916        -0.033469     -0.203196     -0.037215
      1.23730     -2.30945      4.80709         0.250367      0.587526      0.009212
      0.25860     -1.98192      5.16124         0.009657     -0.002478     -0.004354
      1.43296     -2.43586      3.74467         0.006102      0.009129      0.009289
      1.95521     -2.67012      5.53917         0.006377      0.019395     -0.006281
     -5.02601     -1.76482      9.71715        -0.002478     -0.002965     -0.000106
     -4.20399     -3.37872      7.78898         0.001678     -0.002661      0.001705
     -3.33727     -0.86607      7.87168         0.004135     -0.009904     -0.004527
     -1.75576      0.13121      9.79163         0.006425     -0.010774     -0.000235
     -1.74401      1.34477      2.42585        -0.001075     -0.003545      0.000085
     -1.71649      1.12162      7.34510         0.011014     -0.010228     -0.009656
     -1.04227      1.89662      4.89504         0.003766     -0.000120      0.000296
     -0.78666      3.52113      6.96739         0.006859      0.001242     -0.000952
     -0.73912     -1.33833      7.78503         0.002320      0.002702      0.001334
     -0.52649     -1.04451     11.90047        -0.001338     -0.000872      0.000355
     -4.47758      1.92553      9.65084        -0.167484     -0.129394      0.008131
      0.72521     -3.49375      7.69243        -0.002870     -0.001975      0.018513
      0.84568      5.57067      6.65874        -0.002337      0.001916      0.001440
      0.77332      1.10047      3.07712         0.002674     -0.011587      0.035308
      0.88043     -1.86723      9.83240         0.001583      0.001217     -0.000833
      0.87998      1.42611      6.69063         0.003949     -0.010429     -0.028552
      1.47796     -4.92053      9.80431        -0.003707     -0.004768      0.001976
      1.92767     -1.14791      7.53205        -0.000116      0.005421      0.000558
      1.94519     -0.52752      4.85028        -0.067979     -0.211274     -0.012176
     -2.09038      1.05614     12.22582        -0.002490     -0.007982      0.011461
     -5.85299     -1.32842      7.24023        -0.000306     -0.002339     -0.000738
     -1.74954      5.95537      7.16836         0.006415      0.005221     -0.006312
      3.38429      1.19972      3.38523        -0.012079     -0.025582      0.061470
      3.69491      0.89656      6.61018        -0.007454     -0.005829     -0.028811
      4.54265      3.39122      6.99044        -0.003301     -0.002848     -0.000607
     -4.60339     -1.83991      8.14800         0.000622      0.003174     -0.001292
     -1.87274     -0.24981      8.20127        -0.002456      0.000406      0.000545
     -1.86755     -0.30543     11.36257         0.000137      0.004244     -0.003835
     -0.66353      5.03071      6.38517         0.007436     -0.008504     -0.010474
     -0.60687      1.96193      6.47266        -0.012900      0.005014      0.003648
     -0.56782      1.96859      3.34194        -0.015877      0.009058      0.002243
      0.73057     -1.93610      8.22384        -0.006355     -0.008321     -0.003243
      0.75640     -1.94222     11.43887        -0.001561      0.001120     -0.001470
      0.88252     -4.99691      8.30368         0.010081      0.005643     -0.001128
      2.09076      0.23401      3.39270        -0.001639     -0.004766     -0.090677
      4.92847      1.87840      6.46501         0.005813      0.005835     -0.002561
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.28984852 eV

  ML energy  without entropy=     -319.28984852  ML energy(sigma->0) =     -319.28984852

      MLFF:  cpu time      0.0161: real time      0.0172
     LOOP+:  cpu time      0.0160: real time      0.0172

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.06863286 E(eV): -.31928985E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.23828   -13.89899   -13.25899     1.27732    -0.90244    -0.28095
  in kB     -28.35310   -27.67746   -26.40300     2.54357    -1.79705    -0.55947
  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.   -28.353     -27.677     -26.403       2.544      -1.797      -0.559
  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)
 -----------------------------------------------------------------------------------
      2.12494      0.22877      6.50981         0.001919      0.014481      0.091459
      0.32192     -4.17397      4.76905        -0.034450     -0.209161     -0.038638
      1.23806     -2.30765      4.80712         0.258209      0.606456      0.009782
      0.25872     -1.98195      5.16118         0.010151     -0.002606     -0.004396
      1.43304     -2.43574      3.74478         0.006172      0.009499      0.009827
      1.95529     -2.66989      5.53910         0.006462      0.020035     -0.006587
     -5.02601     -1.76482      9.71715        -0.002531     -0.003040     -0.000106
     -4.20399     -3.37873      7.78898         0.001740     -0.002747      0.001767
     -3.33726     -0.86609      7.87167         0.004264     -0.010237     -0.004691
     -1.75574      0.13119      9.79163         0.006673     -0.011181     -0.000235
     -1.74401      1.34476      2.42585        -0.001105     -0.003683      0.000061
     -1.71646      1.12160      7.34507         0.011398     -0.010591     -0.009992
     -1.04226      1.89662      4.89504         0.003871     -0.000128      0.000299
     -0.78664      3.52114      6.96738         0.007099      0.001278     -0.000978
     -0.73912     -1.33832      7.78504         0.002409      0.002799      0.001371
     -0.52650     -1.04452     11.90047        -0.001386     -0.000915      0.000354
     -4.47797      1.92523      9.65086        -0.172549     -0.133195      0.008342
      0.72520     -3.49375      7.69248        -0.003005     -0.002061      0.019167
      0.84567      5.57067      6.65874        -0.002428      0.002009      0.001511
      0.77333      1.10044      3.07720         0.002755     -0.012000      0.036552
      0.88044     -1.86723      9.83240         0.001639      0.001253     -0.000865
      0.87999      1.42609      6.69056         0.004093     -0.010796     -0.029597
      1.47795     -4.92054      9.80431        -0.003841     -0.004923      0.002051
      1.92767     -1.14790      7.53205        -0.000127      0.005559      0.000554
      1.94503     -0.52801      4.85025        -0.070220     -0.218593     -0.012606
     -2.09038      1.05612     12.22585        -0.002573     -0.008268      0.011873
     -5.85299     -1.32843      7.24023        -0.000327     -0.002420     -0.000757
     -1.74952      5.95538      7.16835         0.006654      0.005408     -0.006574
      3.38426      1.19966      3.38537        -0.012477     -0.026482      0.063562
      3.69489      0.89654      6.61011        -0.007737     -0.006025     -0.029849
      4.54265      3.39122      6.99044        -0.003408     -0.002952     -0.000635
     -4.60339     -1.83991      8.14800         0.000617      0.003277     -0.001332
     -1.87274     -0.24981      8.20127        -0.002555      0.000382      0.000570
     -1.86755     -0.30543     11.36257         0.000145      0.004359     -0.003939
     -0.66352      5.03069      6.38515         0.007719     -0.008826     -0.010841
     -0.60689      1.96193      6.47267        -0.013344      0.005215      0.003754
     -0.56784      1.96860      3.34195        -0.016466      0.009399      0.002305
      0.73056     -1.93611      8.22384        -0.006595     -0.008637     -0.003342
      0.75640     -1.94222     11.43887        -0.001620      0.001150     -0.001535
      0.88254     -4.99690      8.30368         0.010453      0.005833     -0.001122
      2.09076      0.23401      3.39258        -0.001689     -0.004942     -0.093899
      4.92848      1.87841      6.46501         0.005991      0.006017     -0.002646
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.29153247 eV

  ML energy  without entropy=     -319.29153247  ML energy(sigma->0) =     -319.29153247

      MLFF:  cpu time      0.0115: real time      0.0186
     LOOP+:  cpu time      0.0115: real time      0.0186

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.07085768 E(eV): -.31929153E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.23366   -13.89573   -13.25413     1.28118    -0.89875    -0.27982
  in kB     -28.34390   -27.67096   -26.39332     2.55125    -1.78971    -0.55721
  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.   -28.344     -27.670     -26.393       2.551      -1.790      -0.557
  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)
 -----------------------------------------------------------------------------------
      2.12494      0.22879      6.50993         0.001975      0.014876      0.094392
      0.32182     -4.17458      4.76893        -0.035411     -0.214928     -0.040030
      1.23882     -2.30588      4.80715         0.265845      0.624904      0.010333
      0.25884     -1.98198      5.16113         0.010647     -0.002729     -0.004442
      1.43311     -2.43563      3.74489         0.006237      0.009860      0.010365
      1.95537     -2.66965      5.53902         0.006538      0.020663     -0.006895
     -5.02602     -1.76483      9.71715        -0.002583     -0.003113     -0.000105
     -4.20398     -3.37873      7.78899         0.001801     -0.002833      0.001826
     -3.33725     -0.86612      7.87166         0.004390     -0.010562     -0.004852
     -1.75573      0.13116      9.79162         0.006919     -0.011582     -0.000236
     -1.74401      1.34475      2.42585        -0.001133     -0.003819      0.000038
     -1.71644      1.12157      7.34505         0.011776     -0.010947     -0.010321
     -1.04225      1.89662      4.89504         0.003973     -0.000136      0.000303
     -0.78663      3.52114      6.96738         0.007334      0.001313     -0.001003
     -0.73911     -1.33832      7.78504         0.002496      0.002893      0.001407
     -0.52650     -1.04452     11.90047        -0.001433     -0.000957      0.000354
     -4.47835      1.92493      9.65088        -0.177467     -0.136876      0.008551
      0.72519     -3.49376      7.69252        -0.003138     -0.002147      0.019811
      0.84566      5.57068      6.65875        -0.002518      0.002100      0.001580
      0.77333      1.10041      3.07728         0.002835     -0.012404      0.037774
      0.88044     -1.86722      9.83239         0.001695      0.001289     -0.000897
      0.88000      1.42606      6.69050         0.004234     -0.011158     -0.030624
      1.47794     -4.92055      9.80431        -0.003973     -0.005076      0.002125
      1.92767     -1.14789      7.53206        -0.000139      0.005692      0.000549
      1.94488     -0.52848      4.85022        -0.072415     -0.225747     -0.013031
     -2.09039      1.05610     12.22588        -0.002655     -0.008548      0.012279
     -5.85299     -1.32843      7.24023        -0.000348     -0.002499     -0.000775
     -1.74951      5.95539      7.16834         0.006889      0.005589     -0.006832
      3.38423      1.19960      3.38551        -0.012867     -0.027366      0.065613
      3.69487      0.89653      6.61005        -0.008014     -0.006218     -0.030867
      4.54264      3.39121      6.99043        -0.003513     -0.003054     -0.000662
     -4.60339     -1.83990      8.14800         0.000612      0.003378     -0.001371
     -1.87274     -0.24981      8.20127        -0.002650      0.000356      0.000594
     -1.86755     -0.30542     11.36256         0.000155      0.004469     -0.004040
     -0.66351      5.03068      6.38514         0.007997     -0.009143     -0.011202
     -0.60691      1.96194      6.47267        -0.013778      0.005410      0.003855
     -0.56787      1.96861      3.34195        -0.017044      0.009734      0.002365
      0.73055     -1.93612      8.22383        -0.006829     -0.008945     -0.003442
      0.75640     -1.94221     11.43886        -0.001679      0.001178     -0.001599
      0.88255     -4.99689      8.30367         0.010818      0.006016     -0.001113
      2.09076      0.23400      3.39246        -0.001746     -0.005129     -0.097047
      4.92849      1.87842      6.46501         0.006165      0.006196     -0.002728
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.29323463 eV

  ML energy  without entropy=     -319.29323463  ML energy(sigma->0) =     -319.29323463

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.07303883 E(eV): -.31929323E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.22920   -13.89265   -13.24935     1.28483    -0.89512    -0.27870
  in kB     -28.33502   -27.66483   -26.38382     2.55853    -1.78248    -0.55498
  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.   -28.335     -27.664     -26.384       2.559      -1.782      -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)
 -----------------------------------------------------------------------------------
      2.12495      0.22881      6.51005         0.002030      0.015262      0.097281
      0.32172     -4.17518      4.76882        -0.036355     -0.220532     -0.041399
      1.23956     -2.30414      4.80718         0.273316      0.642968      0.010867
      0.25895     -1.98201      5.16108         0.011145     -0.002848     -0.004490
      1.43318     -2.43553      3.74500         0.006298      0.010216      0.010905
      1.95544     -2.66942      5.53894         0.006605      0.021283     -0.007205
     -5.02603     -1.76484      9.71715        -0.002634     -0.003182     -0.000105
     -4.20398     -3.37874      7.78899         0.001862     -0.002917      0.001885
     -3.33724     -0.86614      7.87165         0.004515     -0.010882     -0.005009
     -1.75572      0.13114      9.79162         0.007163     -0.011981     -0.000236
     -1.74402      1.34475      2.42585        -0.001161     -0.003953      0.000016
     -1.71642      1.12155      7.34503         0.012149     -0.011298     -0.010646
     -1.04224      1.89662      4.89505         0.004074     -0.000142      0.000306
     -0.78661      3.52114      6.96738         0.007565      0.001346     -0.001028
     -0.73911     -1.33831      7.78504         0.002581      0.002984      0.001441
     -0.52650     -1.04452     11.90047        -0.001478     -0.000998      0.000354
     -4.47872      1.92465      9.65090        -0.182263     -0.140459      0.008758
      0.72519     -3.49376      7.69256        -0.003269     -0.002233      0.020448
      0.84566      5.57068      6.65875        -0.002607      0.002191      0.001648
      0.77334      1.10039      3.07736         0.002914     -0.012801      0.038979
      0.88044     -1.86722      9.83239         0.001750      0.001325     -0.000928
      0.88001      1.42604      6.69043         0.004373     -0.011514     -0.031638
      1.47793     -4.92056      9.80432        -0.004103     -0.005227      0.002198
      1.92767     -1.14788      7.53206        -0.000151      0.005822      0.000543
      1.94472     -0.52896      4.85019        -0.074580     -0.232784     -0.013449
     -2.09039      1.05609     12.22590        -0.002735     -0.008826      0.012678
     -5.85299     -1.32844      7.24023        -0.000367     -0.002576     -0.000792
     -1.74949      5.95541      7.16832         0.007119      0.005765     -0.007085
      3.38421      1.19954      3.38565        -0.013251     -0.028237      0.067634
      3.69486      0.89652      6.60998        -0.008285     -0.006408     -0.031872
      4.54263      3.39120      6.99043        -0.003618     -0.003155     -0.000690
     -4.60339     -1.83990      8.14800         0.000608      0.003476     -0.001412
     -1.87274     -0.24981      8.20127        -0.002742      0.000327      0.000617
     -1.86755     -0.30542     11.36256         0.000167      0.004575     -0.004138
     -0.66350      5.03067      6.38513         0.008272     -0.009457     -0.011558
     -0.60692      1.96195      6.47268        -0.014205      0.005602      0.003954
     -0.56789      1.96862      3.34195        -0.017614      0.010063      0.002425
      0.73055     -1.93613      8.22383        -0.007060     -0.009248     -0.003542
      0.75640     -1.94221     11.43886        -0.001737      0.001205     -0.001661
      0.88256     -4.99689      8.30367         0.011176      0.006193     -0.001100
      2.09075      0.23400      3.39235        -0.001803     -0.005316     -0.100143
      4.92850      1.87842      6.46500         0.006336      0.006372     -0.002810
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.29496062 eV

  ML energy  without entropy=     -319.29496062  ML energy(sigma->0) =     -319.29496062

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.07518730 E(eV): -.31929496E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.22491   -13.88977   -13.24468     1.28828    -0.89154    -0.27760
  in kB     -28.32647   -27.65910   -26.37451     2.56539    -1.77536    -0.55280
  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.   -28.326     -27.659     -26.374       2.566      -1.775      -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)
 -----------------------------------------------------------------------------------
      2.12495      0.22883      6.51016         0.002084      0.015640      0.100117
      0.32162     -4.17576      4.76871        -0.037280     -0.225961     -0.042741
      1.24028     -2.30243      4.80721         0.280603      0.660600      0.011385
      0.25907     -1.98204      5.16103         0.011643     -0.002963     -0.004541
      1.43325     -2.43542      3.74512         0.006355      0.010565      0.011444
      1.95551     -2.66920      5.53887         0.006664      0.021893     -0.007515
     -5.02603     -1.76484      9.71715        -0.002683     -0.003249     -0.000105
     -4.20398     -3.37874      7.78899         0.001922     -0.003000      0.001942
     -3.33723     -0.86616      7.87164         0.004637     -0.011194     -0.005163
     -1.75570      0.13112      9.79162         0.007406     -0.012376     -0.000237
     -1.74402      1.34474      2.42585        -0.001189     -0.004085     -0.000006
     -1.71639      1.12153      7.34501         0.012516     -0.011644     -0.010965
     -1.04223      1.89662      4.89505         0.004172     -0.000148      0.000309
     -0.78660      3.52115      6.96738         0.007792      0.001378     -0.001052
     -0.73910     -1.33831      7.78505         0.002666      0.003073      0.001473
     -0.52651     -1.04452     11.90048        -0.001523     -0.001039      0.000354
     -4.47908      1.92437      9.65091        -0.186928     -0.143936      0.008962
      0.72518     -3.49376      7.69260        -0.003399     -0.002319      0.021076
      0.84565      5.57068      6.65875        -0.002695      0.002281      0.001715
      0.77335      1.10036      3.07744         0.002992     -0.013189      0.040164
      0.88045     -1.86722      9.83239         0.001804      0.001360     -0.000959
      0.88002      1.42602      6.69037         0.004509     -0.011865     -0.032636
      1.47792     -4.92057      9.80432        -0.004230     -0.005376      0.002269
      1.92767     -1.14786      7.53206        -0.000163      0.005948      0.000536
      1.94458     -0.52942      4.85017        -0.076708     -0.239682     -0.013859
     -2.09040      1.05607     12.22593        -0.002814     -0.009099      0.013072
     -5.85299     -1.32844      7.24022        -0.000387     -0.002651     -0.000809
     -1.74948      5.95542      7.16831         0.007345      0.005936     -0.007334
      3.38418      1.19949      3.38578        -0.013628     -0.029092      0.069618
      3.69484      0.89651      6.60992        -0.008552     -0.006594     -0.032860
      4.54262      3.39120      6.99043        -0.003720     -0.003254     -0.000716
     -4.60339     -1.83989      8.14799         0.000603      0.003571     -0.001452
     -1.87275     -0.24981      8.20127        -0.002831      0.000296      0.000638
     -1.86755     -0.30541     11.36255         0.000180      0.004677     -0.004235
     -0.66349      5.03066      6.38511         0.008543     -0.009768     -0.011907
     -0.60694      1.96195      6.47268        -0.014622      0.005789      0.004050
     -0.56791      1.96864      3.34196        -0.018175      0.010386      0.002485
      0.73054     -1.93614      8.22382        -0.007286     -0.009545     -0.003642
      0.75639     -1.94221     11.43886        -0.001794      0.001232     -0.001721
      0.88258     -4.99688      8.30367         0.011528      0.006366     -0.001085
      2.09075      0.23399      3.39223        -0.001860     -0.005504     -0.103177
      4.92850      1.87843      6.46500         0.006504      0.006544     -0.002891
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.29670288 eV

  ML energy  without entropy=     -319.29670288  ML energy(sigma->0) =     -319.29670288

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.07729713 E(eV): -.31929670E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.22076   -13.88707   -13.24008     1.29155    -0.88801    -0.27653
  in kB     -28.31821   -27.65371   -26.36535     2.57190    -1.76832    -0.55066
  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.   -28.318     -27.653     -26.365       2.572      -1.768      -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)
 -----------------------------------------------------------------------------------
      2.12495      0.22885      6.51027         0.002137      0.016010      0.102914
      0.32153     -4.17634      4.76860        -0.038191     -0.231245     -0.044063
      1.24100     -2.30074      4.80724         0.287744      0.677894      0.011890
      0.25919     -1.98207      5.16099         0.012145     -0.003074     -0.004595
      1.43332     -2.43531      3.74523         0.006408      0.010909      0.011985
      1.95558     -2.66897      5.53879         0.006714      0.022496     -0.007828
     -5.02604     -1.76485      9.71715        -0.002732     -0.003313     -0.000106
     -4.20397     -3.37875      7.78900         0.001982     -0.003082      0.001997
     -3.33722     -0.86618      7.87163         0.004757     -0.011502     -0.005314
     -1.75569      0.13109      9.79162         0.007647     -0.012769     -0.000238
     -1.74402      1.34473      2.42585        -0.001217     -0.004215     -0.000027
     -1.71637      1.12151      7.34499         0.012879     -0.011987     -0.011281
     -1.04223      1.89662      4.89505         0.004269     -0.000153      0.000312
     -0.78658      3.52115      6.96738         0.008016      0.001408     -0.001075
     -0.73910     -1.33830      7.78505         0.002749      0.003159      0.001504
     -0.52651     -1.04452     11.90048        -0.001567     -0.001079      0.000355
     -4.47944      1.92409      9.65093        -0.191486     -0.147327      0.009164
      0.72518     -3.49377      7.69264        -0.003528     -0.002406      0.021698
      0.84565      5.57069      6.65876        -0.002782      0.002371      0.001780
      0.77335      1.10034      3.07751         0.003070     -0.013572      0.041335
      0.88045     -1.86722      9.83239         0.001858      0.001395     -0.000990
      0.88003      1.42599      6.69031         0.004643     -0.012211     -0.033622
      1.47792     -4.92058      9.80433        -0.004356     -0.005524      0.002340
      1.92767     -1.14785      7.53206        -0.000176      0.006072      0.000528
      1.94443     -0.52988      4.85014        -0.078810     -0.246478     -0.014262
     -2.09040      1.05605     12.22595        -0.002892     -0.009369      0.013460
     -5.85299     -1.32845      7.24022        -0.000405     -0.002724     -0.000825
     -1.74947      5.95543      7.16829         0.007568      0.006104     -0.007580
      3.38415      1.19943      3.38592        -0.013999     -0.029937      0.071576
      3.69482      0.89649      6.60986        -0.008814     -0.006777     -0.033836
      4.54262      3.39119      6.99043        -0.003822     -0.003353     -0.000742
     -4.60339     -1.83989      8.14799         0.000599      0.003663     -0.001492
     -1.87275     -0.24981      8.20127        -0.002917      0.000262      0.000657
     -1.86755     -0.30541     11.36255         0.000195      0.004776     -0.004329
     -0.66348      5.03065      6.38510         0.008810     -0.010076     -0.012253
     -0.60695      1.96196      6.47269        -0.015033      0.005974      0.004144
     -0.56793      1.96865      3.34196        -0.018729      0.010704      0.002543
      0.73053     -1.93616      8.22382        -0.007509     -0.009837     -0.003742
      0.75639     -1.94221     11.43886        -0.001850      0.001258     -0.001781
      0.88259     -4.99687      8.30367         0.011874      0.006533     -0.001068
      2.09075      0.23398      3.39212        -0.001918     -0.005693     -0.106164
      4.92851      1.87844      6.46500         0.006670      0.006715     -0.002971
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.29846764 eV

  ML energy  without entropy=     -319.29846764  ML energy(sigma->0) =     -319.29846764

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.07937889 E(eV): -.31929847E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.21676   -13.88454   -13.23557     1.29464    -0.88453    -0.27547
  in kB     -28.31024   -27.64867   -26.35636     2.57805    -1.76140    -0.54855
  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.   -28.310     -27.648     -26.356       2.578      -1.761      -0.549
  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)
 -----------------------------------------------------------------------------------
      2.12495      0.22886      6.51039         0.002189      0.016372      0.105665
      0.32143     -4.17691      4.76850        -0.039085     -0.236375     -0.045361
      1.24171     -2.29908      4.80726         0.294722      0.694809      0.012382
      0.25931     -1.98210      5.16094         0.012648     -0.003181     -0.004651
      1.43338     -2.43520      3.74535         0.006457      0.011247      0.012525
      1.95565     -2.66875      5.53872         0.006757      0.023092     -0.008141
     -5.02604     -1.76486      9.71715        -0.002780     -0.003375     -0.000106
     -4.20397     -3.37876      7.78900         0.002041     -0.003164      0.002052
     -3.33721     -0.86620      7.87162         0.004875     -0.011803     -0.005462
     -1.75567      0.13107      9.79162         0.007886     -0.013158     -0.000239
     -1.74402      1.34472      2.42585        -0.001244     -0.004343     -0.000047
     -1.71634      1.12148      7.34497         0.013236     -0.012324     -0.011591
     -1.04222      1.89662      4.89505         0.004364     -0.000158      0.000316
     -0.78657      3.52115      6.96737         0.008237      0.001436     -0.001098
     -0.73909     -1.33829      7.78505         0.002831      0.003243      0.001533
     -0.52651     -1.04453     11.90048        -0.001609     -0.001119      0.000356
     -4.47979      1.92382      9.65095        -0.195928     -0.150624      0.009364
      0.72517     -3.49377      7.69268        -0.003656     -0.002492      0.022313
      0.84564      5.57069      6.65876        -0.002867      0.002460      0.001843
      0.77336      1.10031      3.07759         0.003147     -0.013947      0.042488
      0.88045     -1.86721      9.83239         0.001911      0.001430     -0.001021
      0.88004      1.42597      6.69025         0.004774     -0.012552     -0.034595
      1.47791     -4.92059      9.80433        -0.004479     -0.005669      0.002409
      1.92767     -1.14784      7.53206        -0.000189      0.006192      0.000519
      1.94428     -0.53033      4.85012        -0.080879     -0.253152     -0.014659
     -2.09041      1.05603     12.22598        -0.002969     -0.009636      0.013843
     -5.85299     -1.32845      7.24022        -0.000424     -0.002796     -0.000841
     -1.74945      5.95544      7.16828         0.007787      0.006267     -0.007823
      3.38413      1.19938      3.38605        -0.014364     -0.030769      0.073502
      3.69481      0.89648      6.60980        -0.009071     -0.006958     -0.034798
      4.54261      3.39119      6.99043        -0.003923     -0.003450     -0.000768
     -4.60339     -1.83989      8.14799         0.000595      0.003754     -0.001532
     -1.87275     -0.24980      8.20128        -0.003000      0.000226      0.000675
     -1.86755     -0.30540     11.36254         0.000211      0.004871     -0.004421
     -0.66347      5.03064      6.38509         0.009074     -0.010380     -0.012593
     -0.60697      1.96197      6.47269        -0.015437      0.006155      0.004234
     -0.56794      1.96866      3.34196        -0.019274      0.011018      0.002602
      0.73052     -1.93617      8.22382        -0.007729     -0.010125     -0.003842
      0.75639     -1.94221     11.43886        -0.001905      0.001283     -0.001840
      0.88260     -4.99687      8.30367         0.012214      0.006696     -0.001048
      2.09075      0.23398      3.39201        -0.001976     -0.005882     -0.109098
      4.92852      1.87845      6.46500         0.006834      0.006882     -0.003051
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.30024811 eV

  ML energy  without entropy=     -319.30024811  ML energy(sigma->0) =     -319.30024811

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.08142728 E(eV): -.31930025E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.21289   -13.88216   -13.23112     1.29756    -0.88109    -0.27443
  in kB     -28.30252   -27.64394   -26.34751     2.58386    -1.75455    -0.54648
  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.   -28.302     -27.643     -26.347       2.584      -1.755      -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)
 -----------------------------------------------------------------------------------
      2.12496      0.22888      6.51050         0.002239      0.016727      0.108383
      0.32134     -4.17747      4.76839        -0.039967     -0.241375     -0.046642
      1.24240     -2.29744      4.80729         0.301571      0.711426      0.012864
      0.25942     -1.98213      5.16090         0.013155     -0.003285     -0.004710
      1.43344     -2.43510      3.74547         0.006504      0.011582      0.013067
      1.95571     -2.66853      5.53864         0.006792      0.023682     -0.008457
     -5.02605     -1.76486      9.71715        -0.002827     -0.003435     -0.000106
     -4.20397     -3.37876      7.78901         0.002101     -0.003244      0.002106
     -3.33721     -0.86622      7.87161         0.004991     -0.012100     -0.005607
     -1.75566      0.13105      9.79162         0.008125     -0.013546     -0.000240
     -1.74403      1.34471      2.42585        -0.001271     -0.004470     -0.000067
     -1.71632      1.12146      7.34495         0.013590     -0.012659     -0.011898
     -1.04221      1.89662      4.89505         0.004458     -0.000161      0.000319
     -0.78655      3.52115      6.96737         0.008454      0.001463     -0.001120
     -0.73909     -1.33829      7.78505         0.002912      0.003325      0.001561
     -0.52652     -1.04453     11.90048        -0.001651     -0.001158      0.000357
     -4.48014      1.92355      9.65096        -0.200276     -0.153845      0.009563
      0.72516     -3.49378      7.69272        -0.003783     -0.002578      0.022923
      0.84564      5.57070      6.65876        -0.002952      0.002549      0.001906
      0.77336      1.10029      3.07766         0.003223     -0.014316      0.043630
      0.88046     -1.86721      9.83238         0.001963      0.001465     -0.001052
      0.88004      1.42595      6.69018         0.004904     -0.012890     -0.035558
      1.47790     -4.92060      9.80434        -0.004601     -0.005812      0.002478
      1.92767     -1.14783      7.53206        -0.000203      0.006309      0.000510
      1.94414     -0.53078      4.85009        -0.082926     -0.259736     -0.015050
     -2.09042      1.05602     12.22600        -0.003045     -0.009900      0.014222
     -5.85299     -1.32846      7.24022        -0.000442     -0.002867     -0.000857
     -1.74944      5.95545      7.16827         0.008003      0.006426     -0.008063
      3.38410      1.19932      3.38618        -0.014725     -0.031591      0.075405
      3.69479      0.89647      6.60973        -0.009324     -0.007137     -0.035750
      4.54260      3.39118      6.99043        -0.004022     -0.003546     -0.000793
     -4.60339     -1.83988      8.14799         0.000591      0.003842     -0.001572
     -1.87276     -0.24980      8.20128        -0.003081      0.000189      0.000692
     -1.86755     -0.30540     11.36254         0.000228      0.004963     -0.004511
     -0.66346      5.03063      6.38508         0.009336     -0.010683     -0.012930
     -0.60699      1.96197      6.47270        -0.015834      0.006333      0.004322
     -0.56796      1.96867      3.34196        -0.019813      0.011327      0.002659
      0.73051     -1.93618      8.22381        -0.007945     -0.010408     -0.003941
      0.75639     -1.94221     11.43886        -0.001960      0.001307     -0.001897
      0.88261     -4.99686      8.30367         0.012550      0.006854     -0.001025
      2.09075      0.23397      3.39190        -0.002035     -0.006073     -0.111992
      4.92852      1.87845      6.46499         0.006995      0.007047     -0.003129
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.30205043 eV

  ML energy  without entropy=     -319.30205043  ML energy(sigma->0) =     -319.30205043

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.08345180 E(eV): -.31930205E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.20914   -13.87994   -13.22675     1.30031    -0.87770    -0.27341
  in kB     -28.29507   -27.63953   -26.33881     2.58935    -1.74779    -0.54444
  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.   -28.295     -27.639     -26.339       2.590      -1.748      -0.544
  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)
 -----------------------------------------------------------------------------------
      2.12496      0.22890      6.51061         0.002289      0.017075      0.111059
      0.32125     -4.17802      4.76828        -0.040835     -0.246238     -0.047903
      1.24309     -2.29582      4.80732         0.308276      0.727709      0.013334
      0.25954     -1.98216      5.16085         0.013664     -0.003385     -0.004771
      1.43350     -2.43499      3.74558         0.006547      0.011912      0.013608
      1.95578     -2.66832      5.53856         0.006820      0.024265     -0.008774
     -5.02605     -1.76487      9.71715        -0.002874     -0.003493     -0.000107
     -4.20396     -3.37877      7.78901         0.002160     -0.003324      0.002158
     -3.33720     -0.86624      7.87160         0.005106     -0.012391     -0.005750
     -1.75565      0.13102      9.79162         0.008363     -0.013930     -0.000242
     -1.74403      1.34471      2.42585        -0.001298     -0.004595     -0.000087
     -1.71630      1.12144      7.34493         0.013939     -0.012989     -0.012201
     -1.04220      1.89662      4.89505         0.004550     -0.000164      0.000322
     -0.78654      3.52116      6.96737         0.008668      0.001489     -0.001141
     -0.73908     -1.33828      7.78506         0.002992      0.003405      0.001588
     -0.52652     -1.04453     11.90048        -0.001692     -0.001197      0.000359
     -4.48048      1.92329      9.65098        -0.204521     -0.156983      0.009760
      0.72516     -3.49378      7.69276        -0.003908     -0.002664      0.023526
      0.84563      5.57070      6.65877        -0.003036      0.002637      0.001967
      0.77337      1.10026      3.07774         0.003298     -0.014679      0.044756
      0.88046     -1.86721      9.83238         0.002014      0.001499     -0.001082
      0.88005      1.42593      6.69012         0.005031     -0.013223     -0.036510
      1.47789     -4.92061      9.80434        -0.004721     -0.005954      0.002546
      1.92767     -1.14782      7.53206        -0.000216      0.006423      0.000500
      1.94400     -0.53122      4.85006        -0.084944     -0.266215     -0.015435
     -2.09042      1.05600     12.22603        -0.003120     -0.010161      0.014597
     -5.85300     -1.32846      7.24022        -0.000459     -0.002936     -0.000872
     -1.74942      5.95546      7.16825         0.008216      0.006581     -0.008300
      3.38408      1.19927      3.38631        -0.015080     -0.032402      0.077280
      3.69478      0.89646      6.60967        -0.009574     -0.007312     -0.036689
      4.54260      3.39117      6.99043        -0.004121     -0.003640     -0.000818
     -4.60339     -1.83988      8.14799         0.000587      0.003928     -0.001612
     -1.87276     -0.24980      8.20128        -0.003159      0.000149      0.000708
     -1.86755     -0.30539     11.36253         0.000247      0.005052     -0.004599
     -0.66345      5.03062      6.38506         0.009594     -0.010983     -0.013262
     -0.60700      1.96198      6.47270        -0.016225      0.006508      0.004408
     -0.56798      1.96868      3.34197        -0.020346      0.011632      0.002717
      0.73051     -1.93619      8.22381        -0.008159     -0.010687     -0.004040
      0.75639     -1.94221     11.43885        -0.002015      0.001331     -0.001954
      0.88262     -4.99685      8.30367         0.012881      0.007008     -0.001000
      2.09074      0.23397      3.39179        -0.002094     -0.006264     -0.114838
      4.92853      1.87846      6.46499         0.007154      0.007210     -0.003207
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.30386849 eV

  ML energy  without entropy=     -319.30386849  ML energy(sigma->0) =     -319.30386849

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.08544772 E(eV): -.31930387E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.20549   -13.87787   -13.22244     1.30292    -0.87434    -0.27240
  in kB     -28.28780   -27.63540   -26.33022     2.59455    -1.74109    -0.54244
  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.   -28.288     -27.635     -26.330       2.595      -1.741      -0.542
  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)
 -----------------------------------------------------------------------------------
      2.12496      0.22892      6.51072         0.002339      0.017418      0.113706
      0.32116     -4.17856      4.76818        -0.041692     -0.250986     -0.049150
      1.24377     -2.29422      4.80735         0.314867      0.743727      0.013796
      0.25966     -1.98219      5.16081         0.014179     -0.003481     -0.004835
      1.43356     -2.43489      3.74570         0.006588      0.012239      0.014151
      1.95584     -2.66810      5.53849         0.006841      0.024844     -0.009092
     -5.02606     -1.76487      9.71715        -0.002919     -0.003548     -0.000107
     -4.20396     -3.37877      7.78901         0.002218     -0.003403      0.002210
     -3.33719     -0.86626      7.87159         0.005219     -0.012679     -0.005891
     -1.75563      0.13100      9.79162         0.008600     -0.014314     -0.000243
     -1.74403      1.34470      2.42585        -0.001324     -0.004719     -0.000107
     -1.71627      1.12142      7.34491         0.014285     -0.013317     -0.012500
     -1.04219      1.89662      4.89505         0.004640     -0.000166      0.000325
     -0.78652      3.52116      6.96737         0.008881      0.001514     -0.001162
     -0.73908     -1.33828      7.78506         0.003071      0.003482      0.001613
     -0.52652     -1.04453     11.90048        -0.001733     -0.001235      0.000361
     -4.48082      1.92303      9.65100        -0.208683     -0.160052      0.009956
      0.72515     -3.49379      7.69280        -0.004033     -0.002750      0.024125
      0.84563      5.57071      6.65877        -0.003119      0.002725      0.002027
      0.77337      1.10024      3.07781         0.003372     -0.015037      0.045872
      0.88046     -1.86721      9.83238         0.002065      0.001533     -0.001113
      0.88006      1.42591      6.69006         0.005158     -0.013552     -0.037453
      1.47788     -4.92062      9.80435        -0.004839     -0.006095      0.002614
      1.92767     -1.14781      7.53206        -0.000230      0.006535      0.000490
      1.94386     -0.53166      4.85004        -0.086942     -0.272614     -0.015816
     -2.09043      1.05598     12.22605        -0.003195     -0.010421      0.014967
     -5.85300     -1.32847      7.24022        -0.000476     -0.003004     -0.000887
     -1.74941      5.95547      7.16824         0.008427      0.006734     -0.008536
      3.38405      1.19922      3.38643        -0.015430     -0.033205      0.079136
      3.69476      0.89644      6.60961        -0.009820     -0.007486     -0.037619
      4.54259      3.39117      6.99042        -0.004222     -0.003735     -0.000841
     -4.60339     -1.83987      8.14799         0.000583      0.004012     -0.001652
     -1.87276     -0.24980      8.20128        -0.003235      0.000107      0.000723
     -1.86755     -0.30539     11.36253         0.000267      0.005137     -0.004685
     -0.66344      5.03061      6.38505         0.009850     -0.011282     -0.013591
     -0.60702      1.96198      6.47270        -0.016611      0.006681      0.004492
     -0.56800      1.96869      3.34197        -0.020873      0.011933      0.002774
      0.73050     -1.93620      8.22380        -0.008370     -0.010963     -0.004140
      0.75638     -1.94221     11.43885        -0.002068      0.001354     -0.002010
      0.88264     -4.99685      8.30367         0.013208      0.007158     -0.000973
      2.09074      0.23396      3.39168        -0.002154     -0.006457     -0.117648
      4.92854      1.87847      6.46499         0.007312      0.007371     -0.003284
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.30570796 eV

  ML energy  without entropy=     -319.30570796  ML energy(sigma->0) =     -319.30570796

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.08742323 E(eV): -.31930571E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.20198   -13.87594   -13.21819     1.30538    -0.87102    -0.27141
  in kB     -28.28081   -27.63156   -26.32176     2.59943    -1.73448    -0.54047
  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.   -28.281     -27.631     -26.322       2.600      -1.734      -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)
 -----------------------------------------------------------------------------------
      2.12496      0.22893      6.51082         0.002387      0.017753      0.116317
      0.32107     -4.17910      4.76808        -0.042536     -0.255611     -0.050379
      1.24444     -2.29264      4.80738         0.321330      0.759449      0.014248
      0.25978     -1.98222      5.16077         0.014693     -0.003575     -0.004900
      1.43362     -2.43478      3.74582         0.006626      0.012562      0.014694
      1.95590     -2.66789      5.53841         0.006856      0.025417     -0.009412
     -5.02606     -1.76488      9.71715        -0.002964     -0.003602     -0.000108
     -4.20396     -3.37878      7.78902         0.002277     -0.003482      0.002261
     -3.33718     -0.86628      7.87158         0.005330     -0.012962     -0.006030
     -1.75562      0.13098      9.79162         0.008836     -0.014694     -0.000245
     -1.74403      1.34469      2.42585        -0.001350     -0.004842     -0.000126
     -1.71625      1.12140      7.34489         0.014627     -0.013641     -0.012797
     -1.04219      1.89662      4.89505         0.004729     -0.000168      0.000328
     -0.78651      3.52116      6.96737         0.009090      0.001538     -0.001182
     -0.73907     -1.33827      7.78506         0.003150      0.003558      0.001637
     -0.52652     -1.04453     11.90048        -0.001772     -0.001273      0.000363
     -4.48115      1.92277      9.65101        -0.212753     -0.163047      0.010151
      0.72514     -3.49379      7.69284        -0.004158     -0.002836      0.024718
      0.84562      5.57071      6.65877        -0.003202      0.002812      0.002086
      0.77338      1.10022      3.07789         0.003446     -0.015390      0.046975
      0.88047     -1.86720      9.83238         0.002115      0.001568     -0.001143
      0.88007      1.42588      6.69000         0.005282     -0.013878     -0.038386
      1.47788     -4.92063      9.80435        -0.004956     -0.006234      0.002681
      1.92767     -1.14780      7.53206        -0.000244      0.006644      0.000479
      1.94372     -0.53210      4.85001        -0.088915     -0.278920     -0.016193
     -2.09043      1.05597     12.22607        -0.003268     -0.010677      0.015334
     -5.85300     -1.32847      7.24021        -0.000493     -0.003071     -0.000902
     -1.74940      5.95548      7.16822         0.008635      0.006883     -0.008769
      3.38403      1.19916      3.38656        -0.015776     -0.033998      0.080968
      3.69474      0.89643      6.60955        -0.010062     -0.007658     -0.038539
      4.54258      3.39116      6.99042        -0.004319     -0.003828     -0.000866
     -4.60339     -1.83987      8.14799         0.000579      0.004094     -0.001693
     -1.87277     -0.24980      8.20128        -0.003308      0.000063      0.000737
     -1.86755     -0.30538     11.36253         0.000288      0.005220     -0.004770
     -0.66343      5.03060      6.38504         0.010104     -0.011578     -0.013916
     -0.60703      1.96199      6.47271        -0.016991      0.006851      0.004573
     -0.56802      1.96870      3.34197        -0.021394      0.012231      0.002830
      0.73049     -1.93621      8.22380        -0.008579     -0.011235     -0.004239
      0.75638     -1.94220     11.43885        -0.002122      0.001377     -0.002066
      0.88265     -4.99684      8.30367         0.013531      0.007304     -0.000944
      2.09074      0.23395      3.39158        -0.002215     -0.006651     -0.120417
      4.92854      1.87847      6.46498         0.007467      0.007529     -0.003360
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.30756339 eV

  ML energy  without entropy=     -319.30756339  ML energy(sigma->0) =     -319.30756339

      MLFF:  cpu time      0.0105: real time      0.0123
     LOOP+:  cpu time      0.0105: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.08937418 E(eV): -.31930756E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.19858   -13.87414   -13.21400     1.30769    -0.86773    -0.27043
  in kB     -28.27403   -27.62798   -26.31341     2.60404    -1.72793    -0.53852
  external pressure =      -27.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.40 kB
  Total+kin.   -28.274     -27.627     -26.313       2.604      -1.728      -0.539
  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)
 -----------------------------------------------------------------------------------
      2.12496      0.22895      6.51093         0.002434      0.018082      0.118901
      0.32098     -4.17963      4.76797        -0.043371     -0.260131     -0.051594
      1.24510     -2.29107      4.80741         0.327690      0.774932      0.014691
      0.25990     -1.98225      5.16073         0.015211     -0.003665     -0.004967
      1.43367     -2.43468      3.74594         0.006661      0.012883      0.015238
      1.95595     -2.66768      5.53833         0.006865      0.025987     -0.009734
     -5.02607     -1.76488      9.71715        -0.003008     -0.003654     -0.000109
     -4.20395     -3.37878      7.78902         0.002335     -0.003560      0.002311
     -3.33717     -0.86630      7.87157         0.005440     -0.013241     -0.006166
     -1.75560      0.13095      9.79162         0.009071     -0.015074     -0.000246
     -1.74403      1.34468      2.42585        -0.001376     -0.004964     -0.000144
     -1.71623      1.12138      7.34487         0.014967     -0.013963     -0.013090
     -1.04218      1.89662      4.89505         0.004817     -0.000169      0.000331
     -0.78649      3.52116      6.96736         0.009297      0.001560     -0.001202
     -0.73907     -1.33827      7.78506         0.003228      0.003633      0.001660
     -0.52653     -1.04454     11.90048        -0.001811     -0.001311      0.000365
     -4.48148      1.92252      9.65103        -0.216747     -0.165981      0.010344
      0.72514     -3.49380      7.69287        -0.004282     -0.002923      0.025308
      0.84562      5.57071      6.65878        -0.003284      0.002900      0.002144
      0.77338      1.10019      3.07796         0.003519     -0.015738      0.048069
      0.88047     -1.86720      9.83238         0.002165      0.001602     -0.001173
      0.88008      1.42586      6.68994         0.005405     -0.014201     -0.039312
      1.47787     -4.92064      9.80435        -0.005071     -0.006372      0.002747
      1.92767     -1.14779      7.53206        -0.000258      0.006751      0.000468
      1.94358     -0.53253      4.84999        -0.090871     -0.285155     -0.016565
     -2.09044      1.05595     12.22610        -0.003342     -0.010932      0.015697
     -5.85300     -1.32848      7.24021        -0.000509     -0.003137     -0.000916
     -1.74938      5.95549      7.16821         0.008842      0.007029     -0.009001
      3.38400      1.19911      3.38668        -0.016118     -0.034784      0.082783
      3.69473      0.89642      6.60949        -0.010302     -0.007828     -0.039452
      4.54258      3.39116      6.99042        -0.004416     -0.003920     -0.000890
     -4.60339     -1.83987      8.14798         0.000575      0.004174     -0.001733
     -1.87277     -0.24980      8.20128        -0.003380      0.000017      0.000750
     -1.86755     -0.30538     11.36252         0.000310      0.005300     -0.004853
     -0.66342      5.03059      6.38503         0.010356     -0.011873     -0.014239
     -0.60705      1.96200      6.47271        -0.017366      0.007020      0.004653
     -0.56804      1.96871      3.34197        -0.021911      0.012526      0.002886
      0.73048     -1.93622      8.22380        -0.008786     -0.011505     -0.004338
      0.75638     -1.94220     11.43885        -0.002174      0.001399     -0.002121
      0.88266     -4.99683      8.30367         0.013850      0.007447     -0.000912
      2.09074      0.23395      3.39147        -0.002275     -0.006846     -0.123153
      4.92855      1.87848      6.46498         0.007621      0.007686     -0.003436
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.30943977 eV

  ML energy  without entropy=     -319.30943977  ML energy(sigma->0) =     -319.30943977

      MLFF:  cpu time      0.0105: real time      0.0122
     LOOP+:  cpu time      0.0105: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.09130744 E(eV): -.31930944E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.19528   -13.87248   -13.20986     1.30987    -0.86447    -0.26947
  in kB     -28.26747   -27.62466   -26.30518     2.60837    -1.72144    -0.53659
  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.   -28.267     -27.624     -26.305       2.609      -1.721      -0.537
  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)
 -----------------------------------------------------------------------------------
      2.12497      0.22896      6.51104         0.002481      0.018406      0.121453
      0.32090     -4.18015      4.76787        -0.044195     -0.264540     -0.052795
      1.24576     -2.28952      4.80744         0.333935      0.790150      0.015126
      0.26002     -1.98228      5.16069         0.015731     -0.003752     -0.005036
      1.43373     -2.43458      3.74606         0.006694      0.013202      0.015784
      1.95601     -2.66748      5.53826         0.006868      0.026552     -0.010056
     -5.02607     -1.76489      9.71715        -0.003052     -0.003704     -0.000110
     -4.20395     -3.37879      7.78902         0.002393     -0.003637      0.002360
     -3.33716     -0.86632      7.87156         0.005548     -0.013516     -0.006301
     -1.75559      0.13093      9.79162         0.009306     -0.015452     -0.000248
     -1.74404      1.34468      2.42585        -0.001402     -0.005084     -0.000163
     -1.71621      1.12136      7.34485         0.015303     -0.014282     -0.013381
     -1.04217      1.89662      4.89505         0.004903     -0.000169      0.000334
     -0.78648      3.52117      6.96736         0.009502      0.001582     -0.001222
     -0.73906     -1.33826      7.78507         0.003305      0.003705      0.001682
     -0.52653     -1.04454     11.90048        -0.001849     -0.001348      0.000368
     -4.48181      1.92227      9.65104        -0.220660     -0.168847      0.010537
      0.72513     -3.49380      7.69291        -0.004405     -0.003010      0.025893
      0.84561      5.57072      6.65878        -0.003365      0.002987      0.002201
      0.77339      1.10017      3.07803         0.003592     -0.016082      0.049152
      0.88047     -1.86720      9.83238         0.002214      0.001636     -0.001203
      0.88009      1.42584      6.68989         0.005526     -0.014520     -0.040229
      1.47786     -4.92065      9.80436        -0.005185     -0.006509      0.002813
      1.92767     -1.14778      7.53207        -0.000272      0.006855      0.000457
      1.94345     -0.53296      4.84996        -0.092804     -0.291307     -0.016934
     -2.09044      1.05593     12.22612        -0.003414     -0.011185      0.016057
     -5.85300     -1.32848      7.24021        -0.000526     -0.003202     -0.000930
     -1.74937      5.95550      7.16820         0.009046      0.007173     -0.009231
      3.38398      1.19906      3.38681        -0.016455     -0.035561      0.084577
      3.69471      0.89641      6.60943        -0.010539     -0.007996     -0.040355
      4.54257      3.39115      6.99042        -0.004511     -0.004011     -0.000914
     -4.60338     -1.83986      8.14798         0.000571      0.004252     -0.001773
     -1.87277     -0.24980      8.20128        -0.003450     -0.000031      0.000761
     -1.86755     -0.30537     11.36252         0.000333      0.005377     -0.004935
     -0.66342      5.03058      6.38501         0.010606     -0.012166     -0.014559
     -0.60706      1.96200      6.47272        -0.017736      0.007186      0.004730
     -0.56806      1.96872      3.34198        -0.022422      0.012818      0.002942
      0.73048     -1.93623      8.22379        -0.008990     -0.011771     -0.004436
      0.75638     -1.94220     11.43885        -0.002226      0.001421     -0.002175
      0.88267     -4.99683      8.30366         0.014165      0.007586     -0.000878
      2.09074      0.23394      3.39136        -0.002337     -0.007043     -0.125853
      4.92856      1.87849      6.46498         0.007773      0.007841     -0.003511
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.31133235 eV

  ML energy  without entropy=     -319.31133235  ML energy(sigma->0) =     -319.31133235

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.09321951 E(eV): -.31931133E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.19208   -13.87094   -13.20578     1.31191    -0.86124    -0.26851
  in kB     -28.26109   -27.62159   -26.29704     2.61244    -1.71501    -0.53470
  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.   -28.261     -27.621     -26.297       2.613      -1.715      -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)
 -----------------------------------------------------------------------------------
      2.12497      0.22898      6.51114         0.002527      0.018724      0.123980
      0.32081     -4.18066      4.76777        -0.045011     -0.268853     -0.053984
      1.24641     -2.28799      4.80747         0.340086      0.805150      0.015554
      0.26014     -1.98231      5.16065         0.016254     -0.003836     -0.005106
      1.43378     -2.43447      3.74619         0.006725      0.013518      0.016331
      1.95606     -2.66727      5.53818         0.006865      0.027115     -0.010381
     -5.02607     -1.76490      9.71715        -0.003095     -0.003752     -0.000112
     -4.20395     -3.37879      7.78903         0.002451     -0.003713      0.002409
     -3.33716     -0.86634      7.87155         0.005656     -0.013788     -0.006434
     -1.75558      0.13091      9.79162         0.009541     -0.015829     -0.000250
     -1.74404      1.34467      2.42585        -0.001428     -0.005204     -0.000181
     -1.71618      1.12133      7.34483         0.015636     -0.014599     -0.013669
     -1.04217      1.89662      4.89505         0.004988     -0.000169      0.000337
     -0.78647      3.52117      6.96736         0.009705      0.001602     -0.001241
     -0.73906     -1.33826      7.78507         0.003381      0.003776      0.001702
     -0.52653     -1.04454     11.90048        -0.001886     -0.001385      0.000370
     -4.48213      1.92202      9.65106        -0.224502     -0.171657      0.010728
      0.72512     -3.49380      7.69295        -0.004528     -0.003097      0.026475
      0.84561      5.57072      6.65878        -0.003446      0.003074      0.002257
      0.77339      1.10015      3.07810         0.003663     -0.016421      0.050226
      0.88048     -1.86720      9.83237         0.002263      0.001669     -0.001233
      0.88009      1.42582      6.68983         0.005646     -0.014837     -0.041139
      1.47785     -4.92066      9.80436        -0.005298     -0.006645      0.002879
      1.92767     -1.14777      7.53207        -0.000286      0.006957      0.000445
      1.94331     -0.53338      4.84994        -0.094722     -0.297395     -0.017300
     -2.09045      1.05592     12.22615        -0.003487     -0.011437      0.016414
     -5.85300     -1.32849      7.24021        -0.000542     -0.003266     -0.000944
     -1.74936      5.95552      7.16818         0.009248      0.007313     -0.009460
      3.38396      1.19901      3.38693        -0.016788     -0.036332      0.086356
      3.69470      0.89640      6.60938        -0.010773     -0.008163     -0.041251
      4.54256      3.39114      6.99042        -0.004606     -0.004101     -0.000937
     -4.60338     -1.83986      8.14798         0.000567      0.004329     -0.001813
     -1.87277     -0.24980      8.20128        -0.003518     -0.000081      0.000772
     -1.86755     -0.30537     11.36251         0.000358      0.005451     -0.005015
     -0.66341      5.03057      6.38500         0.010854     -0.012458     -0.014876
     -0.60708      1.96201      6.47272        -0.018103      0.007350      0.004806
     -0.56808      1.96873      3.34198        -0.022929      0.013107      0.002998
      0.73047     -1.93624      8.22379        -0.009193     -0.012035     -0.004535
      0.75638     -1.94220     11.43884        -0.002278      0.001442     -0.002229
      0.88268     -4.99682      8.30366         0.014477      0.007723     -0.000843
      2.09073      0.23394      3.39126        -0.002399     -0.007241     -0.128523
      4.92856      1.87849      6.46497         0.007924      0.007995     -0.003586
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.31324539 eV

  ML energy  without entropy=     -319.31324539  ML energy(sigma->0) =     -319.31324539

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.09511600 E(eV): -.31931325E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18898   -13.86951   -13.20174     1.31383    -0.85804    -0.26757
  in kB     -28.25491   -27.61876   -26.28900     2.61626    -1.70865    -0.53283
  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.   -28.255     -27.618     -26.289       2.616      -1.709      -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)
 -----------------------------------------------------------------------------------
      2.12497      0.22900      6.51124         0.002573      0.019036      0.126480
      0.32072     -4.18117      4.76766        -0.045817     -0.273064     -0.055160
      1.24705     -2.28646      4.80750         0.346132      0.819910      0.015974
      0.26027     -1.98234      5.16061         0.016781     -0.003916     -0.005178
      1.43383     -2.43437      3.74631         0.006754      0.013833      0.016878
      1.95611     -2.66706      5.53810         0.006857      0.027673     -0.010706
     -5.02608     -1.76490      9.71715        -0.003137     -0.003799     -0.000113
     -4.20394     -3.37880      7.78903         0.002509     -0.003789      0.002457
     -3.33715     -0.86636      7.87154         0.005762     -0.014056     -0.006565
     -1.75556      0.13089      9.79162         0.009775     -0.016205     -0.000252
     -1.74404      1.34466      2.42585        -0.001453     -0.005323     -0.000198
     -1.71616      1.12131      7.34481         0.015966     -0.014913     -0.013954
     -1.04216      1.89662      4.89505         0.005072     -0.000169      0.000340
     -0.78645      3.52117      6.96736         0.009907      0.001621     -0.001260
     -0.73905     -1.33825      7.78507         0.003457      0.003846      0.001722
     -0.52653     -1.04454     11.90048        -0.001923     -0.001422      0.000373
     -4.48245      1.92178      9.65107        -0.228271     -0.174406      0.010919
      0.72512     -3.49381      7.69299        -0.004650     -0.003184      0.027053
      0.84560      5.57073      6.65879        -0.003526      0.003161      0.002312
      0.77340      1.10012      3.07817         0.003735     -0.016756      0.051290
      0.88048     -1.86719      9.83237         0.002312      0.001703     -0.001263
      0.88010      1.42580      6.68977         0.005765     -0.015150     -0.042042
      1.47785     -4.92067      9.80437        -0.005409     -0.006780      0.002944
      1.92767     -1.14776      7.53207        -0.000300      0.007057      0.000434
      1.94318     -0.53380      4.84991        -0.096620     -0.303408     -0.017662
     -2.09045      1.05590     12.22617        -0.003558     -0.011686      0.016768
     -5.85300     -1.32849      7.24021        -0.000557     -0.003329     -0.000957
     -1.74934      5.95553      7.16817         0.009448      0.007451     -0.009687
      3.38393      1.19895      3.38705        -0.017118     -0.037095      0.088116
      3.69468      0.89638      6.60932        -0.011004     -0.008328     -0.042140
      4.54256      3.39114      6.99042        -0.004701     -0.004191     -0.000961
     -4.60338     -1.83986      8.14798         0.000563      0.004404     -0.001853
     -1.87278     -0.24980      8.20128        -0.003585     -0.000133      0.000782
     -1.86755     -0.30536     11.36251         0.000383      0.005523     -0.005094
     -0.66340      5.03056      6.38499         0.011100     -0.012749     -0.015190
     -0.60709      1.96201      6.47272        -0.018464      0.007513      0.004880
     -0.56810      1.96875      3.34198        -0.023432      0.013393      0.003053
      0.73046     -1.93624      8.22379        -0.009394     -0.012296     -0.004633
      0.75638     -1.94220     11.43884        -0.002329      0.001462     -0.002282
      0.88270     -4.99681      8.30366         0.014786      0.007855     -0.000805
      2.09073      0.23393      3.39116        -0.002461     -0.007440     -0.131160
      4.92857      1.87850      6.46497         0.008073      0.008146     -0.003661
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.31517479 eV

  ML energy  without entropy=     -319.31517479  ML energy(sigma->0) =     -319.31517479

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.09699404 E(eV): -.31931517E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18596   -13.86821   -13.19775     1.31562    -0.85487    -0.26664
  in kB     -28.24891   -27.61616   -26.28105     2.61983    -1.70233    -0.53098
  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.   -28.249     -27.616     -26.281       2.620      -1.702      -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)
 -----------------------------------------------------------------------------------
      2.12497      0.22901      6.51135         0.002617      0.019343      0.128956
      0.32064     -4.18168      4.76756        -0.046616     -0.277186     -0.056325
      1.24769     -2.28495      4.80753         0.352091      0.834467      0.016387
      0.26039     -1.98237      5.16057         0.017311     -0.003993     -0.005251
      1.43388     -2.43427      3.74643         0.006781      0.014146      0.017428
      1.95617     -2.66686      5.53802         0.006844      0.028230     -0.011033
     -5.02608     -1.76491      9.71715        -0.003179     -0.003844     -0.000115
     -4.20394     -3.37880      7.78903         0.002567     -0.003865      0.002504
     -3.33714     -0.86638      7.87153         0.005866     -0.014322     -0.006694
     -1.75555      0.13086      9.79162         0.010009     -0.016580     -0.000254
     -1.74404      1.34465      2.42585        -0.001479     -0.005441     -0.000216
     -1.71614      1.12129      7.34479         0.016295     -0.015226     -0.014237
     -1.04215      1.89662      4.89505         0.005155     -0.000168      0.000343
     -0.78644      3.52117      6.96736         0.010106      0.001640     -0.001278
     -0.73905     -1.33824      7.78507         0.003533      0.003914      0.001741
     -0.52654     -1.04454     11.90048        -0.001959     -0.001459      0.000377
     -4.48277      1.92154      9.65109        -0.231975     -0.177103      0.011109
      0.72511     -3.49381      7.69302        -0.004772     -0.003272      0.027629
      0.84560      5.57073      6.65879        -0.003605      0.003247      0.002367
      0.77341      1.10010      3.07824         0.003805     -0.017087      0.052347
      0.88048     -1.86719      9.83237         0.002360      0.001737     -0.001293
      0.88011      1.42578      6.68971         0.005882     -0.015461     -0.042939
      1.47784     -4.92068      9.80437        -0.005519     -0.006914      0.003008
      1.92767     -1.14775      7.53207        -0.000314      0.007155      0.000422
      1.94304     -0.53422      4.84989        -0.098502     -0.309361     -0.018022
     -2.09046      1.05589     12.22619        -0.003630     -0.011935      0.017119
     -5.85300     -1.32850      7.24021        -0.000573     -0.003392     -0.000970
     -1.74933      5.95554      7.16816         0.009647      0.007587     -0.009914
      3.38391      1.19890      3.38718        -0.017444     -0.037852      0.089862
      3.69467      0.89637      6.60926        -0.011232     -0.008491     -0.043022
      4.54255      3.39113      6.99042        -0.004794     -0.004280     -0.000984
     -4.60338     -1.83985      8.14798         0.000559      0.004478     -0.001894
     -1.87278     -0.24980      8.20128        -0.003649     -0.000187      0.000792
     -1.86755     -0.30536     11.36250         0.000410      0.005592     -0.005171
     -0.66339      5.03055      6.38498         0.011345     -0.013038     -0.015503
     -0.60711      1.96202      6.47273        -0.018822      0.007674      0.004952
     -0.56811      1.96876      3.34198        -0.023932      0.013677      0.003109
      0.73045     -1.93625      8.22378        -0.009593     -0.012554     -0.004731
      0.75637     -1.94220     11.43884        -0.002380      0.001483     -0.002335
      0.88271     -4.99681      8.30366         0.015091      0.007985     -0.000765
      2.09073      0.23392      3.39105        -0.002525     -0.007642     -0.133769
      4.92858      1.87851      6.46497         0.008220      0.008297     -0.003735
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.31712409 eV

  ML energy  without entropy=     -319.31712409  ML energy(sigma->0) =     -319.31712409

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.09885818 E(eV): -.31931712E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18304   -13.86702   -13.19380     1.31729    -0.85172    -0.26573
  in kB     -28.24309   -27.61379   -26.27320     2.62316    -1.69606    -0.52915
  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.   -28.243     -27.613     -26.273       2.623      -1.696      -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)
 -----------------------------------------------------------------------------------
      2.12497      0.22903      6.51145         0.002661      0.019645      0.131406
      0.32056     -4.18217      4.76746        -0.047406     -0.281215     -0.057479
      1.24832     -2.28345      4.80756         0.357955      0.848805      0.016794
      0.26051     -1.98240      5.16053         0.017843     -0.004068     -0.005326
      1.43393     -2.43417      3.74656         0.006806      0.014458      0.017979
      1.95622     -2.66666      5.53794         0.006825      0.028783     -0.011362
     -5.02609     -1.76491      9.71715        -0.003220     -0.003888     -0.000116
     -4.20393     -3.37881      7.78904         0.002624     -0.003940      0.002551
     -3.33713     -0.86640      7.87153         0.005970     -0.014584     -0.006822
     -1.75554      0.13084      9.79162         0.010243     -0.016953     -0.000256
     -1.74404      1.34465      2.42585        -0.001504     -0.005558     -0.000233
     -1.71612      1.12127      7.34477         0.016620     -0.015536     -0.014518
     -1.04214      1.89662      4.89505         0.005236     -0.000166      0.000345
     -0.78643      3.52117      6.96736         0.010304      0.001657     -0.001296
     -0.73904     -1.33824      7.78508         0.003608      0.003981      0.001758
     -0.52654     -1.04455     11.90048        -0.001994     -0.001496      0.000380
     -4.48308      1.92130      9.65110        -0.235611     -0.179744      0.011298
      0.72510     -3.49382      7.69306        -0.004894     -0.003360      0.028201
      0.84559      5.57074      6.65879        -0.003684      0.003334      0.002420
      0.77341      1.10008      3.07831         0.003875     -0.017413      0.053395
      0.88049     -1.86719      9.83237         0.002407      0.001771     -0.001323
      0.88012      1.42576      6.68965         0.005998     -0.015769     -0.043830
      1.47783     -4.92069      9.80437        -0.005628     -0.007047      0.003073
      1.92767     -1.14774      7.53207        -0.000328      0.007251      0.000411
      1.94291     -0.53464      4.84987        -0.100367     -0.315246     -0.018379
     -2.09046      1.05587     12.22621        -0.003701     -0.012181      0.017468
     -5.85300     -1.32850      7.24021        -0.000588     -0.003453     -0.000983
     -1.74932      5.95555      7.16814         0.009844      0.007721     -0.010139
      3.38388      1.19885      3.38730        -0.017766     -0.038603      0.091592
      3.69465      0.89636      6.60920        -0.011459     -0.008653     -0.043898
      4.54254      3.39113      6.99042        -0.004888     -0.004368     -0.001007
     -4.60338     -1.83985      8.14798         0.000554      0.004550     -0.001934
     -1.87278     -0.24980      8.20128        -0.003712     -0.000243      0.000800
     -1.86755     -0.30536     11.36250         0.000437      0.005659     -0.005247
     -0.66338      5.03054      6.38497         0.011589     -0.013327     -0.015813
     -0.60712      1.96203      6.47273        -0.019176      0.007833      0.005022
     -0.56813      1.96877      3.34199        -0.024427      0.013959      0.003164
      0.73045     -1.93626      8.22378        -0.009791     -0.012811     -0.004829
      0.75637     -1.94220     11.43884        -0.002431      0.001503     -0.002387
      0.88272     -4.99680      8.30366         0.015394      0.008112     -0.000723
      2.09073      0.23392      3.39095        -0.002588     -0.007845     -0.136348
      4.92858      1.87851      6.46497         0.008366      0.008445     -0.003808
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.31908985 eV

  ML energy  without entropy=     -319.31908985  ML energy(sigma->0) =     -319.31908985

      MLFF:  cpu time      0.0105: real time      0.0122
     LOOP+:  cpu time      0.0105: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.10070613 E(eV): -.31931909E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.18020   -13.86593   -13.18990     1.31885    -0.84860    -0.26482
  in kB     -28.23744   -27.61163   -26.26542     2.62626    -1.68984    -0.52735
  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.   -28.237     -27.611     -26.265       2.626      -1.690      -0.527
  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)
 -----------------------------------------------------------------------------------
      2.12498      0.22904      6.51155         0.002705      0.019941      0.133836
      0.32047     -4.18267      4.76736        -0.048190     -0.285160     -0.058623
      1.24895     -2.28196      4.80759         0.363736      0.862953      0.017194
      0.26064     -1.98242      5.16050         0.018380     -0.004138     -0.005403
      1.43398     -2.43407      3.74668         0.006829      0.014768      0.018532
      1.95626     -2.66646      5.53786         0.006802      0.029334     -0.011692
     -5.02609     -1.76492      9.71715        -0.003260     -0.003930     -0.000118
     -4.20393     -3.37881      7.78904         0.002682     -0.004014      0.002597
     -3.33712     -0.86642      7.87152         0.006072     -0.014843     -0.006948
     -1.75552      0.13082      9.79162         0.010477     -0.017326     -0.000258
     -1.74405      1.34464      2.42585        -0.001529     -0.005675     -0.000250
     -1.71610      1.12125      7.34475         0.016944     -0.015845     -0.014797
     -1.04214      1.89662      4.89505         0.005317     -0.000164      0.000348
     -0.78641      3.52118      6.96735         0.010501      0.001674     -0.001314
     -0.73904     -1.33823      7.78508         0.003683      0.004046      0.001775
     -0.52654     -1.04455     11.90048        -0.002029     -0.001532      0.000384
     -4.48339      1.92106      9.65112        -0.239187     -0.182335      0.011487
      0.72510     -3.49382      7.69310        -0.005015     -0.003448      0.028770
      0.84559      5.57074      6.65880        -0.003763      0.003421      0.002473
      0.77342      1.10005      3.07838         0.003944     -0.017737      0.054436
      0.88049     -1.86719      9.83237         0.002455      0.001804     -0.001353
      0.88013      1.42574      6.68960         0.006114     -0.016075     -0.044715
      1.47782     -4.92070      9.80438        -0.005736     -0.007179      0.003137
      1.92767     -1.14773      7.53207        -0.000343      0.007345      0.000400
      1.94278     -0.53505      4.84984        -0.102218     -0.321075     -0.018734
     -2.09047      1.05585     12.22624        -0.003772     -0.012427      0.017815
     -5.85300     -1.32851      7.24021        -0.000603     -0.003514     -0.000996
     -1.74930      5.95556      7.16813         0.010040      0.007852     -0.010365
      3.38386      1.19880      3.38742        -0.018086     -0.039348      0.093309
      3.69464      0.89635      6.60914        -0.011683     -0.008813     -0.044768
      4.54254      3.39112      6.99041        -0.004981     -0.004456     -0.001030
     -4.60338     -1.83985      8.14797         0.000550      0.004621     -0.001974
     -1.87279     -0.24980      8.20128        -0.003774     -0.000300      0.000808
     -1.86754     -0.30535     11.36250         0.000466      0.005724     -0.005322
     -0.66337      5.03053      6.38495         0.011831     -0.013614     -0.016121
     -0.60713      1.96203      6.47274        -0.019526      0.007990      0.005090
     -0.56815      1.96878      3.34199        -0.024919      0.014238      0.003218
      0.73044     -1.93627      8.22378        -0.009987     -0.013065     -0.004927
      0.75637     -1.94220     11.43884        -0.002481      0.001522     -0.002440
      0.88273     -4.99680      8.30366         0.015694      0.008237     -0.000679
      2.09073      0.23391      3.39085        -0.002653     -0.008049     -0.138901
      4.92859      1.87852      6.46496         0.008511      0.008593     -0.003882
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.32107491 eV

  ML energy  without entropy=     -319.32107491  ML energy(sigma->0) =     -319.32107491

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.10254151 E(eV): -.31932107E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.17745   -13.86495   -13.18604     1.32029    -0.84550    -0.26393
  in kB     -28.23195   -27.60968   -26.25773     2.62913    -1.68368    -0.52557
  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.   -28.232     -27.609     -26.258       2.629      -1.684      -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)
 -----------------------------------------------------------------------------------
      2.12498      0.22906      6.51166         0.002748      0.020233      0.136241
      0.32039     -4.18316      4.76726        -0.048965     -0.289018     -0.059756
      1.24957     -2.28049      4.80761         0.369430      0.876898      0.017589
      0.26076     -1.98245      5.16046         0.018919     -0.004206     -0.005481
      1.43402     -2.43397      3.74681         0.006851      0.015078      0.019086
      1.95631     -2.66625      5.53778         0.006775      0.029883     -0.012023
     -5.02610     -1.76492      9.71715        -0.003300     -0.003971     -0.000120
     -4.20393     -3.37882      7.78904         0.002739     -0.004089      0.002643
     -3.33712     -0.86644      7.87151         0.006174     -0.015099     -0.007073
     -1.75551      0.13080      9.79162         0.010710     -0.017698     -0.000261
     -1.74405      1.34463      2.42585        -0.001554     -0.005790     -0.000267
     -1.71607      1.12123      7.34473         0.017265     -0.016152     -0.015073
     -1.04213      1.89662      4.89505         0.005396     -0.000161      0.000351
     -0.78640      3.52118      6.96735         0.010695      0.001690     -0.001331
     -0.73903     -1.33823      7.78508         0.003757      0.004110      0.001791
     -0.52654     -1.04455     11.90048        -0.002063     -0.001568      0.000388
     -4.48370      1.92083      9.65113        -0.242700     -0.184875      0.011675
      0.72509     -3.49383      7.69314        -0.005136     -0.003537      0.029337
      0.84558      5.57074      6.65880        -0.003842      0.003507      0.002526
      0.77342      1.10003      3.07845         0.004013     -0.018056      0.055469
      0.88049     -1.86719      9.83236         0.002502      0.001838     -0.001383
      0.88013      1.42572      6.68954         0.006227     -0.016378     -0.045594
      1.47782     -4.92071      9.80438        -0.005843     -0.007310      0.003200
      1.92767     -1.14772      7.53207        -0.000357      0.007437      0.000388
      1.94265     -0.53546      4.84982        -0.104053     -0.326841     -0.019087
     -2.09047      1.05584     12.22626        -0.003842     -0.012671      0.018159
     -5.85300     -1.32851      7.24020        -0.000617     -0.003574     -0.001008
     -1.74929      5.95557      7.16812         0.010234      0.007981     -0.010589
      3.38384      1.19875      3.38754        -0.018402     -0.040088      0.095011
      3.69462      0.89634      6.60909        -0.011904     -0.008972     -0.045631
      4.54253      3.39112      6.99041        -0.005073     -0.004543     -0.001053
     -4.60338     -1.83984      8.14797         0.000546      0.004690     -0.002015
     -1.87279     -0.24980      8.20128        -0.003834     -0.000359      0.000814
     -1.86754     -0.30535     11.36249         0.000495      0.005787     -0.005396
     -0.66336      5.03052      6.38494         0.012072     -0.013901     -0.016427
     -0.60715      1.96204      6.47274        -0.019872      0.008147      0.005157
     -0.56817      1.96879      3.34199        -0.025408      0.014515      0.003273
      0.73043     -1.93628      8.22377        -0.010181     -0.013317     -0.005024
      0.75637     -1.94219     11.43884        -0.002531      0.001541     -0.002492
      0.88274     -4.99679      8.30366         0.015992      0.008358     -0.000633
      2.09072      0.23391      3.39075        -0.002717     -0.008255     -0.141426
      4.92859      1.87852      6.46496         0.008655      0.008739     -0.003955
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.32307643 eV

  ML energy  without entropy=     -319.32307643  ML energy(sigma->0) =     -319.32307643

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.10436256 E(eV): -.31932308E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.17477   -13.86408   -13.18221     1.32162    -0.84243    -0.26304
  in kB     -28.22662   -27.60793   -26.25011     2.63178    -1.67755    -0.52381
  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.   -28.227     -27.607     -26.250       2.632      -1.678      -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)
 -----------------------------------------------------------------------------------
      2.12498      0.22907      6.51176         0.002790      0.020520      0.138626
      0.32031     -4.18364      4.76716        -0.049735     -0.292797     -0.060880
      1.25019     -2.27902      4.80764         0.375045      0.890663      0.017977
      0.26089     -1.98248      5.16042         0.019461     -0.004270     -0.005560
      1.43407     -2.43387      3.74693         0.006871      0.015387      0.019642
      1.95636     -2.66605      5.53770         0.006743      0.030431     -0.012355
     -5.02610     -1.76493      9.71715        -0.003340     -0.004011     -0.000122
     -4.20392     -3.37883      7.78905         0.002797     -0.004162      0.002688
     -3.33711     -0.86646      7.87150         0.006274     -0.015353     -0.007196
     -1.75550      0.13078      9.79162         0.010943     -0.018070     -0.000263
     -1.74405      1.34463      2.42585        -0.001578     -0.005906     -0.000284
     -1.71605      1.12121      7.34471         0.017584     -0.016457     -0.015348
     -1.04212      1.89662      4.89505         0.005475     -0.000158      0.000354
     -0.78639      3.52118      6.96735         0.010889      0.001704     -0.001348
     -0.73903     -1.33822      7.78508         0.003831      0.004173      0.001805
     -0.52655     -1.04455     11.90048        -0.002097     -0.001604      0.000392
     -4.48400      1.92059      9.65115        -0.246156     -0.187369      0.011863
      0.72509     -3.49383      7.69317        -0.005258     -0.003625      0.029901
      0.84558      5.57075      6.65880        -0.003919      0.003594      0.002577
      0.77343      1.10001      3.07852         0.004081     -0.018372      0.056496
      0.88050     -1.86718      9.83236         0.002548      0.001871     -0.001413
      0.88014      1.42570      6.68948         0.006340     -0.016679     -0.046468
      1.47781     -4.92071      9.80439        -0.005949     -0.007441      0.003264
      1.92767     -1.14771      7.53207        -0.000371      0.007527      0.000377
      1.94252     -0.53587      4.84979        -0.105874     -0.332554     -0.019438
     -2.09048      1.05582     12.22628        -0.003912     -0.012914      0.018500
     -5.85300     -1.32851      7.24020        -0.000632     -0.003633     -0.001020
     -1.74928      5.95558      7.16810         0.010427      0.008108     -0.010813
      3.38381      1.19870      3.38766        -0.018714     -0.040822      0.096701
      3.69461      0.89633      6.60903        -0.012124     -0.009130     -0.046490
      4.54252      3.39111      6.99041        -0.005165     -0.004630     -0.001075
     -4.60338     -1.83984      8.14797         0.000542      0.004758     -0.002055
     -1.87279     -0.24980      8.20128        -0.003892     -0.000421      0.000821
     -1.86754     -0.30534     11.36249         0.000525      0.005847     -0.005469
     -0.66335      5.03051      6.38493         0.012312     -0.014187     -0.016732
     -0.60716      1.96204      6.47274        -0.020215      0.008302      0.005223
     -0.56819      1.96880      3.34199        -0.025893      0.014791      0.003328
      0.73042     -1.93629      8.22377        -0.010375     -0.013567     -0.005121
      0.75637     -1.94219     11.43883        -0.002580      0.001560     -0.002543
      0.88275     -4.99678      8.30366         0.016286      0.008477     -0.000586
      2.09072      0.23390      3.39065        -0.002783     -0.008463     -0.143927
      4.92860      1.87853      6.46496         0.008797      0.008883     -0.004027
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.32509666 eV

  ML energy  without entropy=     -319.32509666  ML energy(sigma->0) =     -319.32509666

      MLFF:  cpu time      0.0097: real time      0.0160
     LOOP+:  cpu time      0.0097: real time      0.0160

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.10617215 E(eV): -.31932510E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.17217   -13.86330   -13.17843     1.32284    -0.83938    -0.26217
  in kB     -28.22145   -27.60638   -26.24258     2.63422    -1.67148    -0.52207
  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.   -28.221     -27.606     -26.243       2.634      -1.671      -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)
 -----------------------------------------------------------------------------------
      2.12498      0.22909      6.51186         0.002831      0.020801      0.140989
      0.32023     -4.18412      4.76706        -0.050498     -0.296496     -0.061995
      1.25080     -2.27756      4.80767         0.380579      0.904240      0.018360
      0.26101     -1.98251      5.16039         0.020006     -0.004331     -0.005640
      1.43412     -2.43377      3.74706         0.006889      0.015695      0.020199
      1.95640     -2.66586      5.53762         0.006707      0.030976     -0.012688
     -5.02610     -1.76493      9.71715        -0.003379     -0.004049     -0.000125
     -4.20392     -3.37883      7.78905         0.002854     -0.004235      0.002733
     -3.33710     -0.86648      7.87149         0.006374     -0.015603     -0.007318
     -1.75548      0.13075      9.79162         0.011177     -0.018440     -0.000265
     -1.74405      1.34462      2.42585        -0.001603     -0.006020     -0.000300
     -1.71603      1.12119      7.34469         0.017901     -0.016761     -0.015621
     -1.04212      1.89662      4.89505         0.005552     -0.000154      0.000356
     -0.78637      3.52118      6.96735         0.011081      0.001718     -0.001365
     -0.73902     -1.33822      7.78509         0.003904      0.004235      0.001819
     -0.52655     -1.04455     11.90048        -0.002130     -0.001640      0.000396
     -4.48431      1.92036      9.65116        -0.249554     -0.189814      0.012050
      0.72508     -3.49383      7.69321        -0.005379     -0.003715      0.030462
      0.84558      5.57075      6.65881        -0.003997      0.003681      0.002628
      0.77343      1.09998      3.07859         0.004148     -0.018685      0.057516
      0.88050     -1.86718      9.83236         0.002595      0.001905     -0.001442
      0.88015      1.42568      6.68942         0.006452     -0.016977     -0.047337
      1.47780     -4.92072      9.80439        -0.006053     -0.007571      0.003327
      1.92767     -1.14770      7.53207        -0.000385      0.007615      0.000366
      1.94239     -0.53628      4.84977        -0.107681     -0.338209     -0.019787
     -2.09048      1.05581     12.22631        -0.003982     -0.013156      0.018840
     -5.85300     -1.32852      7.24020        -0.000646     -0.003692     -0.001032
     -1.74927      5.95559      7.16809         0.010619      0.008233     -0.011036
      3.38379      1.19865      3.38778        -0.019024     -0.041550      0.098378
      3.69459      0.89632      6.60897        -0.012341     -0.009287     -0.047343
      4.54252      3.39110      6.99041        -0.005256     -0.004716     -0.001098
     -4.60338     -1.83984      8.14797         0.000538      0.004825     -0.002096
     -1.87279     -0.24981      8.20128        -0.003949     -0.000483      0.000826
     -1.86754     -0.30534     11.36249         0.000557      0.005905     -0.005540
     -0.66335      5.03050      6.38492         0.012551     -0.014472     -0.017034
     -0.60718      1.96205      6.47275        -0.020555      0.008455      0.005287
     -0.56821      1.96881      3.34200        -0.026375      0.015064      0.003382
      0.73042     -1.93630      8.22376        -0.010567     -0.013815     -0.005219
      0.75636     -1.94219     11.43883        -0.002629      0.001578     -0.002595
      0.88277     -4.99678      8.30366         0.016579      0.008593     -0.000536
      2.09072      0.23390      3.39054        -0.002849     -0.008673     -0.146401
      4.92861      1.87854      6.46495         0.008939      0.009026     -0.004100
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.32713326 eV

  ML energy  without entropy=     -319.32713326  ML energy(sigma->0) =     -319.32713326

      MLFF:  cpu time      0.0098: real time      0.0156
     LOOP+:  cpu time      0.0098: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.10796894 E(eV): -.31932713E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.16965   -13.86261   -13.17467     1.32396    -0.83635    -0.26131
  in kB     -28.21642   -27.60502   -26.23511     2.63645    -1.66544    -0.52035
  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.   -28.216     -27.605     -26.235       2.637      -1.665      -0.520
  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)
 -----------------------------------------------------------------------------------
      2.12498      0.22910      6.51196         0.002872      0.021078      0.143333
      0.32015     -4.18460      4.76696        -0.051255     -0.300119     -0.063101
      1.25141     -2.27611      4.80770         0.386039      0.917646      0.018737
      0.26114     -1.98254      5.16035         0.020555     -0.004389     -0.005721
      1.43416     -2.43367      3.74719         0.006906      0.016004      0.020757
      1.95645     -2.66566      5.53754         0.006666      0.031521     -0.013023
     -5.02611     -1.76494      9.71715        -0.003417     -0.004086     -0.000127
     -4.20392     -3.37884      7.78905         0.002911     -0.004308      0.002777
     -3.33709     -0.86650      7.87148         0.006472     -0.015852     -0.007439
     -1.75547      0.13073      9.79162         0.011410     -0.018810     -0.000268
     -1.74405      1.34461      2.42585        -0.001628     -0.006134     -0.000317
     -1.71601      1.12117      7.34468         0.018216     -0.017063     -0.015892
     -1.04211      1.89662      4.89505         0.005629     -0.000150      0.000359
     -0.78636      3.52119      6.96735         0.011272      0.001732     -0.001382
     -0.73902     -1.33821      7.78509         0.003977      0.004296      0.001832
     -0.52655     -1.04456     11.90048        -0.002163     -0.001676      0.000401
     -4.48461      1.92014      9.65118        -0.252898     -0.192216      0.012236
      0.72507     -3.49384      7.69325        -0.005499     -0.003804      0.031022
      0.84557      5.57076      6.65881        -0.004074      0.003767      0.002679
      0.77344      1.09996      3.07866         0.004215     -0.018994      0.058529
      0.88050     -1.86718      9.83236         0.002641      0.001938     -0.001472
      0.88016      1.42565      6.68937         0.006563     -0.017274     -0.048201
      1.47779     -4.92073      9.80439        -0.006157     -0.007700      0.003390
      1.92767     -1.14769      7.53207        -0.000399      0.007702      0.000356
      1.94226     -0.53669      4.84975        -0.109474     -0.343812     -0.020135
     -2.09048      1.05579     12.22633        -0.004052     -0.013397      0.019178
     -5.85301     -1.32852      7.24020        -0.000660     -0.003750     -0.001044
     -1.74925      5.95560      7.16808         0.010810      0.008356     -0.011259
      3.38377      1.19860      3.38789        -0.019330     -0.042274      0.100043
      3.69458      0.89631      6.60891        -0.012556     -0.009442     -0.048191
      4.54251      3.39110      6.99041        -0.005348     -0.004802     -0.001120
     -4.60338     -1.83983      8.14797         0.000533      0.004890     -0.002136
     -1.87280     -0.24981      8.20128        -0.004005     -0.000548      0.000831
     -1.86754     -0.30534     11.36248         0.000589      0.005961     -0.005611
     -0.66334      5.03049      6.38491         0.012789     -0.014757     -0.017336
     -0.60719      1.96205      6.47275        -0.020892      0.008607      0.005349
     -0.56822      1.96882      3.34200        -0.026855      0.015336      0.003436
      0.73041     -1.93631      8.22376        -0.010758     -0.014062     -0.005316
      0.75636     -1.94219     11.43883        -0.002678      0.001597     -0.002646
      0.88278     -4.99677      8.30366         0.016869      0.008706     -0.000485
      2.09072      0.23389      3.39044        -0.002915     -0.008884     -0.148853
      4.92861      1.87854      6.46495         0.009079      0.009168     -0.004172
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.32918799 eV

  ML energy  without entropy=     -319.32918799  ML energy(sigma->0) =     -319.32918799

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.10975519 E(eV): -.31932919E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.16719   -13.86202   -13.17096     1.32498    -0.83334    -0.26046
  in kB     -28.21154   -27.60384   -26.22771     2.63847    -1.65945    -0.51866
  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.   -28.211     -27.603     -26.228       2.639      -1.659      -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)
 -----------------------------------------------------------------------------------
      2.12499      0.22912      6.51206         0.002912      0.021351      0.145656
      0.32007     -4.18507      4.76686        -0.052005     -0.303666     -0.064199
      1.25202     -2.27467      4.80773         0.391422      0.930874      0.019110
      0.26127     -1.98256      5.16031         0.021106     -0.004443     -0.005803
      1.43420     -2.43357      3.74732         0.006922      0.016311      0.021317
      1.95649     -2.66546      5.53746         0.006622      0.032064     -0.013359
     -5.02611     -1.76494      9.71715        -0.003455     -0.004121     -0.000130
     -4.20391     -3.37884      7.78906         0.002969     -0.004381      0.002820
     -3.33709     -0.86652      7.87147         0.006570     -0.016097     -0.007558
     -1.75546      0.13071      9.79162         0.011643     -0.019180     -0.000271
     -1.74406      1.34460      2.42585        -0.001652     -0.006247     -0.000333
     -1.71599      1.12115      7.34466         0.018530     -0.017364     -0.016161
     -1.04210      1.89662      4.89505         0.005704     -0.000146      0.000362
     -0.78635      3.52119      6.96735         0.011462      0.001744     -0.001398
     -0.73901     -1.33821      7.78509         0.004050      0.004355      0.001845
     -0.52656     -1.04456     11.90049        -0.002195     -0.001711      0.000405
     -4.48491      1.91991      9.65119        -0.256187     -0.194573      0.012422
      0.72507     -3.49384      7.69328        -0.005620     -0.003894      0.031579
      0.84557      5.57076      6.65881        -0.004151      0.003854      0.002728
      0.77344      1.09994      3.07873         0.004281     -0.019301      0.059536
      0.88051     -1.86718      9.83236         0.002686      0.001972     -0.001502
      0.88016      1.42563      6.68931         0.006673     -0.017568     -0.049061
      1.47779     -4.92074      9.80440        -0.006260     -0.007829      0.003452
      1.92767     -1.14768      7.53207        -0.000413      0.007787      0.000346
      1.94213     -0.53709      4.84972        -0.111253     -0.349361     -0.020482
     -2.09049      1.05577     12.22635        -0.004122     -0.013637      0.019513
     -5.85301     -1.32853      7.24020        -0.000674     -0.003807     -0.001056
     -1.74924      5.95561      7.16806         0.011000      0.008477     -0.011482
      3.38375      1.19855      3.38801        -0.019634     -0.042993      0.101697
      3.69456      0.89629      6.60886        -0.012769     -0.009596     -0.049034
      4.54250      3.39109      6.99041        -0.005438     -0.004887     -0.001143
     -4.60338     -1.83983      8.14797         0.000529      0.004954     -0.002177
     -1.87280     -0.24981      8.20128        -0.004060     -0.000614      0.000835
     -1.86754     -0.30533     11.36248         0.000622      0.006014     -0.005680
     -0.66333      5.03048      6.38490         0.013026     -0.015040     -0.017635
     -0.60720      1.96206      6.47275        -0.021225      0.008758      0.005410
     -0.56824      1.96883      3.34200        -0.027332      0.015605      0.003490
      0.73040     -1.93632      8.22376        -0.010948     -0.014306     -0.005412
      0.75636     -1.94219     11.43883        -0.002726      0.001614     -0.002697
      0.88279     -4.99677      8.30366         0.017156      0.008817     -0.000432
      2.09072      0.23388      3.39034        -0.002983     -0.009098     -0.151279
      4.92862      1.87855      6.46495         0.009218      0.009309     -0.004243
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.33125895 eV

  ML energy  without entropy=     -319.33125895  ML energy(sigma->0) =     -319.33125895

      MLFF:  cpu time      0.0110: real time      0.0118
     LOOP+:  cpu time      0.0110: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.11152993 E(eV): -.31933126E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.16481   -13.86152   -13.16728     1.32590    -0.83035    -0.25962
  in kB     -28.20680   -27.60284   -26.22037     2.64030    -1.65349    -0.51698
  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.   -28.207     -27.602     -26.220       2.641      -1.653      -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)
 -----------------------------------------------------------------------------------
      2.12499      0.22913      6.51216         0.002952      0.021618      0.147961
      0.31999     -4.18554      4.76677        -0.052751     -0.307142     -0.065289
      1.25262     -2.27324      4.80776         0.396735      0.943938      0.019477
      0.26140     -1.98259      5.16028         0.021661     -0.004494     -0.005887
      1.43425     -2.43347      3.74745         0.006936      0.016619      0.021879
      1.95653     -2.66526      5.53738         0.006574      0.032606     -0.013696
     -5.02612     -1.76495      9.71715        -0.003493     -0.004156     -0.000133
     -4.20391     -3.37885      7.78906         0.003026     -0.004452      0.002863
     -3.33708     -0.86653      7.87146         0.006666     -0.016341     -0.007676
     -1.75544      0.13069      9.79162         0.011877     -0.019549     -0.000273
     -1.74406      1.34460      2.42584        -0.001676     -0.006360     -0.000349
     -1.71597      1.12113      7.34464         0.018841     -0.017663     -0.016428
     -1.04210      1.89662      4.89506         0.005779     -0.000141      0.000365
     -0.78633      3.52119      6.96734         0.011651      0.001755     -0.001414
     -0.73901     -1.33820      7.78509         0.004122      0.004414      0.001856
     -0.52656     -1.04456     11.90049        -0.002227     -0.001747      0.000410
     -4.48520      1.91968      9.65121        -0.259426     -0.196887      0.012608
      0.72506     -3.49385      7.69332        -0.005741     -0.003984      0.032134
      0.84556      5.57077      6.65882        -0.004228      0.003941      0.002777
      0.77345      1.09992      3.07880         0.004347     -0.019604      0.060537
      0.88051     -1.86717      9.83236         0.002732      0.002005     -0.001531
      0.88017      1.42561      6.68925         0.006782     -0.017860     -0.049916
      1.47778     -4.92075      9.80440        -0.006361     -0.007957      0.003515
      1.92767     -1.14767      7.53207        -0.000427      0.007870      0.000336
      1.94200     -0.53750      4.84970        -0.113019     -0.354860     -0.020827
     -2.09049      1.05576     12.22637        -0.004191     -0.013876      0.019847
     -5.85301     -1.32853      7.24020        -0.000687     -0.003863     -0.001067
     -1.74923      5.95562      7.16805         0.011188      0.008597     -0.011705
      3.38372      1.19850      3.38813        -0.019935     -0.043707      0.103339
      3.69455      0.89628      6.60880        -0.012980     -0.009749     -0.049872
      4.54250      3.39109      6.99041        -0.005529     -0.004971     -0.001165
     -4.60338     -1.83983      8.14797         0.000524      0.005017     -0.002218
     -1.87280     -0.24981      8.20129        -0.004113     -0.000682      0.000838
     -1.86754     -0.30533     11.36247         0.000656      0.006066     -0.005748
     -0.66332      5.03047      6.38488         0.013262     -0.015324     -0.017933
     -0.60722      1.96207      6.47276        -0.021556      0.008908      0.005470
     -0.56826      1.96884      3.34200        -0.027806      0.015874      0.003544
      0.73040     -1.93633      8.22375        -0.011137     -0.014549     -0.005509
      0.75636     -1.94219     11.43883        -0.002775      0.001632     -0.002747
      0.88280     -4.99676      8.30366         0.017441      0.008925     -0.000377
      2.09072      0.23388      3.39025        -0.003050     -0.009313     -0.153683
      4.92863      1.87855      6.46495         0.009355      0.009449     -0.004315
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.33334747 eV

  ML energy  without entropy=     -319.33334747  ML energy(sigma->0) =     -319.33334747

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.11329491 E(eV): -.31933335E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.16250   -13.86110   -13.16362     1.32672    -0.82738    -0.25878
  in kB     -28.20219   -27.60201   -26.21310     2.64193    -1.64758    -0.51532
  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.   -28.202     -27.602     -26.213       2.642      -1.648      -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)
 -----------------------------------------------------------------------------------
      2.12499      0.22915      6.51226         0.002991      0.021881      0.150246
      0.31991     -4.18600      4.76667        -0.053490     -0.310546     -0.066370
      1.25322     -2.27182      4.80779         0.401974      0.956834      0.019839
      0.26153     -1.98262      5.16024         0.022218     -0.004541     -0.005971
      1.43429     -2.43337      3.74758         0.006950      0.016927      0.022442
      1.95657     -2.66507      5.53730         0.006523      0.033146     -0.014034
     -5.02612     -1.76495      9.71715        -0.003530     -0.004189     -0.000135
     -4.20391     -3.37885      7.78906         0.003083     -0.004524      0.002906
     -3.33707     -0.86655      7.87145         0.006762     -0.016582     -0.007793
     -1.75543      0.13066      9.79162         0.012110     -0.019917     -0.000276
     -1.74406      1.34459      2.42584        -0.001701     -0.006472     -0.000365
     -1.71595      1.12111      7.34462         0.019151     -0.017961     -0.016694
     -1.04209      1.89662      4.89506         0.005853     -0.000135      0.000367
     -0.78632      3.52119      6.96734         0.011838      0.001766     -0.001429
     -0.73900     -1.33820      7.78509         0.004195      0.004471      0.001867
     -0.52656     -1.04456     11.90049        -0.002258     -0.001782      0.000415
     -4.48550      1.91946      9.65122        -0.262612     -0.199160      0.012793
      0.72505     -3.49385      7.69335        -0.005862     -0.004075      0.032687
      0.84556      5.57077      6.65882        -0.004304      0.004027      0.002826
      0.77345      1.09990      3.07887         0.004412     -0.019903      0.061533
      0.88051     -1.86717      9.83235         0.002777      0.002038     -0.001561
      0.88018      1.42559      6.68920         0.006889     -0.018150     -0.050766
      1.47777     -4.92076      9.80441        -0.006462     -0.008084      0.003577
      1.92767     -1.14767      7.53207        -0.000441      0.007952      0.000327
      1.94187     -0.53790      4.84967        -0.114772     -0.360307     -0.021170
     -2.09050      1.05574     12.22640        -0.004261     -0.014114      0.020179
     -5.85301     -1.32854      7.24020        -0.000701     -0.003920     -0.001078
     -1.74922      5.95563      7.16804         0.011376      0.008714     -0.011928
      3.38370      1.19845      3.38825        -0.020232     -0.044417      0.104970
      3.69453      0.89627      6.60874        -0.013190     -0.009901     -0.050706
      4.54249      3.39108      6.99041        -0.005619     -0.005056     -0.001187
     -4.60338     -1.83982      8.14796         0.000520      0.005079     -0.002258
     -1.87280     -0.24981      8.20129        -0.004165     -0.000752      0.000841
     -1.86754     -0.30532     11.36247         0.000690      0.006116     -0.005815
     -0.66331      5.03046      6.38487         0.013497     -0.015606     -0.018230
     -0.60723      1.96207      6.47276        -0.021883      0.009056      0.005528
     -0.56828      1.96885      3.34200        -0.028277      0.016140      0.003598
      0.73039     -1.93634      8.22375        -0.011324     -0.014791     -0.005605
      0.75636     -1.94219     11.43882        -0.002822      0.001649     -0.002798
      0.88281     -4.99675      8.30366         0.017724      0.009031     -0.000320
      2.09071      0.23387      3.39015        -0.003119     -0.009530     -0.156064
      4.92863      1.87856      6.46494         0.009492      0.009587     -0.004386
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.33545203 eV

  ML energy  without entropy=     -319.33545203  ML energy(sigma->0) =     -319.33545203

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.11504947 E(eV): -.31933545E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.16025   -13.86077   -13.16000     1.32744    -0.82443    -0.25796
  in kB     -28.19772   -27.60135   -26.20589     2.64337    -1.64170    -0.51368
  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.   -28.198     -27.601     -26.206       2.644      -1.642      -0.514
  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)
 -----------------------------------------------------------------------------------
      2.12499      0.22916      6.51236         0.003030      0.022140      0.152513
      0.31983     -4.18646      4.76657        -0.054225     -0.313882     -0.067444
      1.25381     -2.27040      4.80782         0.407146      0.969573      0.020196
      0.26166     -1.98265      5.16021         0.022779     -0.004585     -0.006056
      1.43433     -2.43327      3.74771         0.006962      0.017235      0.023007
      1.95661     -2.66487      5.53722         0.006468      0.033687     -0.014373
     -5.02612     -1.76495      9.71715        -0.003567     -0.004221     -0.000139
     -4.20390     -3.37886      7.78907         0.003140     -0.004595      0.002948
     -3.33706     -0.86657      7.87145         0.006857     -0.016820     -0.007908
     -1.75542      0.13064      9.79162         0.012343     -0.020286     -0.000279
     -1.74406      1.34458      2.42584        -0.001725     -0.006584     -0.000380
     -1.71592      1.12109      7.34460         0.019459     -0.018258     -0.016959
     -1.04208      1.89662      4.89506         0.005925     -0.000129      0.000370
     -0.78631      3.52119      6.96734         0.012025      0.001776     -0.001445
     -0.73900     -1.33819      7.78510         0.004267      0.004527      0.001877
     -0.52656     -1.04456     11.90049        -0.002289     -0.001818      0.000420
     -4.48579      1.91924      9.65124        -0.265750     -0.201392      0.012978
      0.72505     -3.49386      7.69339        -0.005982     -0.004165      0.033238
      0.84555      5.57078      6.65882        -0.004380      0.004114      0.002874
      0.77346      1.09987      3.07894         0.004476     -0.020200      0.062522
      0.88051     -1.86717      9.83235         0.002822      0.002072     -0.001590
      0.88019      1.42557      6.68914         0.006996     -0.018438     -0.051613
      1.47777     -4.92077      9.80441        -0.006562     -0.008211      0.003639
      1.92767     -1.14766      7.53207        -0.000454      0.008032      0.000318
      1.94174     -0.53830      4.84965        -0.116512     -0.365706     -0.021513
     -2.09050      1.05573     12.22642        -0.004330     -0.014352      0.020509
     -5.85301     -1.32854      7.24020        -0.000714     -0.003975     -0.001089
     -1.74920      5.95564      7.16803         0.011562      0.008830     -0.012150
      3.38368      1.19840      3.38836        -0.020527     -0.045122      0.106592
      3.69452      0.89626      6.60869        -0.013397     -0.010052     -0.051535
      4.54249      3.39108      6.99040        -0.005709     -0.005139     -0.001209
     -4.60338     -1.83982      8.14796         0.000515      0.005140     -0.002299
     -1.87281     -0.24981      8.20129        -0.004215     -0.000823      0.000843
     -1.86754     -0.30532     11.36247         0.000726      0.006164     -0.005881
     -0.66330      5.03045      6.38486         0.013731     -0.015888     -0.018525
     -0.60725      1.96208      6.47276        -0.022208      0.009204      0.005584
     -0.56830      1.96886      3.34201        -0.028746      0.016405      0.003652
      0.73038     -1.93635      8.22375        -0.011511     -0.015031     -0.005701
      0.75636     -1.94219     11.43882        -0.002870      0.001665     -0.002848
      0.88282     -4.99675      8.30366         0.018005      0.009135     -0.000261
      2.09071      0.23387      3.39005        -0.003188     -0.009749     -0.158423
      4.92864      1.87857      6.46494         0.009628      0.009724     -0.004458
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.33757360 eV

  ML energy  without entropy=     -319.33757360  ML energy(sigma->0) =     -319.33757360

      MLFF:  cpu time      0.0098: real time      0.0199
     LOOP+:  cpu time      0.0098: real time      0.0199

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.11679498 E(eV): -.31933757E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.15807   -13.86052   -13.15642     1.32807    -0.82149    -0.25715
  in kB     -28.19338   -27.60085   -26.19875     2.64462    -1.63587    -0.51207
  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.   -28.193     -27.600     -26.199       2.645      -1.636      -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)
 -----------------------------------------------------------------------------------
      2.12499      0.22918      6.51245         0.003068      0.022394      0.154761
      0.31975     -4.18692      4.76647        -0.054955     -0.317149     -0.068511
      1.25441     -2.26900      4.80785         0.412249      0.982151      0.020549
      0.26179     -1.98267      5.16017         0.023342     -0.004626     -0.006142
      1.43437     -2.43317      3.74785         0.006973      0.017543      0.023572
      1.95665     -2.66467      5.53713         0.006410      0.034226     -0.014712
     -5.02613     -1.76496      9.71715        -0.003603     -0.004252     -0.000142
     -4.20390     -3.37886      7.78907         0.003197     -0.004665      0.002989
     -3.33706     -0.86659      7.87144         0.006951     -0.017057     -0.008023
     -1.75540      0.13062      9.79162         0.012577     -0.020653     -0.000282
     -1.74406      1.34458      2.42584        -0.001749     -0.006696     -0.000396
     -1.71590      1.12107      7.34458         0.019766     -0.018554     -0.017221
     -1.04208      1.89662      4.89506         0.005997     -0.000123      0.000372
     -0.78629      3.52120      6.96734         0.012210      0.001785     -0.001460
     -0.73899     -1.33819      7.78510         0.004338      0.004583      0.001886
     -0.52657     -1.04457     11.90049        -0.002320     -0.001853      0.000426
     -4.48608      1.91902      9.65125        -0.268839     -0.203585      0.013162
      0.72504     -3.49386      7.69343        -0.006103     -0.004257      0.033787
      0.84555      5.57078      6.65882        -0.004455      0.004201      0.002921
      0.77346      1.09985      3.07900         0.004539     -0.020494      0.063506
      0.88052     -1.86717      9.83235         0.002866      0.002105     -0.001620
      0.88019      1.42555      6.68908         0.007102     -0.018724     -0.052455
      1.47776     -4.92078      9.80441        -0.006661     -0.008337      0.003701
      1.92766     -1.14765      7.53207        -0.000468      0.008110      0.000309
      1.94162     -0.53870      4.84963        -0.118239     -0.371055     -0.021855
     -2.09051      1.05571     12.22644        -0.004399     -0.014588      0.020837
     -5.85301     -1.32855      7.24019        -0.000727     -0.004030     -0.001100
     -1.74919      5.95564      7.16801         0.011748      0.008945     -0.012373
      3.38366      1.19835      3.38848        -0.020819     -0.045823      0.108202
      3.69450      0.89625      6.60863        -0.013603     -0.010202     -0.052360
      4.54248      3.39107      6.99040        -0.005798     -0.005222     -0.001231
     -4.60338     -1.83982      8.14796         0.000511      0.005199     -0.002340
     -1.87281     -0.24981      8.20129        -0.004265     -0.000896      0.000845
     -1.86754     -0.30532     11.36246         0.000762      0.006210     -0.005947
     -0.66330      5.03044      6.38485         0.013965     -0.016170     -0.018819
     -0.60726      1.96208      6.47277        -0.022530      0.009350      0.005639
     -0.56831      1.96887      3.34201        -0.029212      0.016668      0.003706
      0.73037     -1.93636      8.22374        -0.011696     -0.015269     -0.005797
      0.75635     -1.94219     11.43882        -0.002917      0.001682     -0.002898
      0.88283     -4.99674      8.30366         0.018284      0.009236     -0.000201
      2.09071      0.23386      3.38995        -0.003257     -0.009970     -0.160760
      4.92864      1.87857      6.46494         0.009762      0.009860     -0.004529
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.33971097 eV

  ML energy  without entropy=     -319.33971097  ML energy(sigma->0) =     -319.33971097

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.11853097 E(eV): -.31933971E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.15596   -13.86035   -13.15285     1.32861    -0.81858    -0.25634
  in kB     -28.18916   -27.60051   -26.19166     2.64569    -1.63006    -0.51047
  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.   -28.189     -27.600     -26.192       2.646      -1.630      -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)
 -----------------------------------------------------------------------------------
      2.12500      0.22919      6.51255         0.003105      0.022643      0.156992
      0.31967     -4.18737      4.76637        -0.055680     -0.320351     -0.069571
      1.25499     -2.26760      4.80788         0.417285      0.994577      0.020897
      0.26192     -1.98270      5.16014         0.023909     -0.004663     -0.006229
      1.43441     -2.43307      3.74798         0.006983      0.017852      0.024140
      1.95668     -2.66448      5.53705         0.006348      0.034765     -0.015053
     -5.02613     -1.76496      9.71715        -0.003639     -0.004282     -0.000145
     -4.20390     -3.37887      7.78907         0.003253     -0.004735      0.003030
     -3.33705     -0.86661      7.87143         0.007044     -0.017291     -0.008136
     -1.75539      0.13060      9.79162         0.012810     -0.021020     -0.000285
     -1.74407      1.34457      2.42584        -0.001773     -0.006807     -0.000411
     -1.71588      1.12105      7.34456         0.020071     -0.018848     -0.017483
     -1.04207      1.89662      4.89506         0.006068     -0.000116      0.000375
     -0.78628      3.52120      6.96734         0.012395      0.001794     -0.001475
     -0.73899     -1.33818      7.78510         0.004410      0.004637      0.001894
     -0.52657     -1.04457     11.90049        -0.002349     -0.001888      0.000431
     -4.48636      1.91880      9.65126        -0.271881     -0.205739      0.013346
      0.72503     -3.49387      7.69346        -0.006223     -0.004348      0.034335
      0.84554      5.57078      6.65883        -0.004531      0.004288      0.002968
      0.77346      1.09983      3.07907         0.004602     -0.020785      0.064485
      0.88052     -1.86716      9.83235         0.002911      0.002139     -0.001649
      0.88020      1.42553      6.68903         0.007207     -0.019007     -0.053294
      1.47775     -4.92079      9.80442        -0.006759     -0.008463      0.003763
      1.92766     -1.14764      7.53207        -0.000482      0.008187      0.000302
      1.94149     -0.53909      4.84960        -0.119954     -0.376356     -0.022195
     -2.09051      1.05570     12.22646        -0.004468     -0.014824      0.021164
     -5.85301     -1.32855      7.24019        -0.000740     -0.004084     -0.001111
     -1.74918      5.95565      7.16800         0.011933      0.009058     -0.012596
      3.38363      1.19831      3.38859        -0.021109     -0.046520      0.109803
      3.69449      0.89624      6.60858        -0.013806     -0.010350     -0.053181
      4.54247      3.39107      6.99040        -0.005888     -0.005305     -0.001253
     -4.60338     -1.83981      8.14796         0.000506      0.005257     -0.002381
     -1.87281     -0.24981      8.20129        -0.004313     -0.000971      0.000846
     -1.86754     -0.30531     11.36246         0.000800      0.006254     -0.006011
     -0.66329      5.03043      6.38484         0.014197     -0.016451     -0.019112
     -0.60727      1.96209      6.47277        -0.022849      0.009495      0.005693
     -0.56833      1.96888      3.34201        -0.029676      0.016930      0.003759
      0.73037     -1.93637      8.22374        -0.011881     -0.015506     -0.005892
      0.75635     -1.94218     11.43882        -0.002964      0.001698     -0.002948
      0.88284     -4.99674      8.30366         0.018561      0.009335     -0.000139
      2.09071      0.23385      3.38985        -0.003327     -0.010193     -0.163076
      4.92865      1.87858      6.46493         0.009896      0.009995     -0.004599
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.34186483 eV

  ML energy  without entropy=     -319.34186483  ML energy(sigma->0) =     -319.34186483

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.12025852 E(eV): -.31934186E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.15390   -13.86031   -13.14934     1.32906    -0.81571    -0.25555
  in kB     -28.18507   -27.60043   -26.18465     2.64659    -1.62435    -0.50888
  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.   -28.185     -27.600     -26.185       2.647      -1.624      -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)
 -----------------------------------------------------------------------------------
      2.12500      0.22920      6.51265         0.003142      0.022888      0.159205
      0.31959     -4.18782      4.76628        -0.056400     -0.323488     -0.070623
      1.25558     -2.26620      4.80791         0.422256      1.006850      0.021241
      0.26206     -1.98272      5.16010         0.024478     -0.004696     -0.006317
      1.43445     -2.43297      3.74811         0.006992      0.018161      0.024708
      1.95672     -2.66429      5.53696         0.006284      0.035292     -0.015400
     -5.02614     -1.76497      9.71715        -0.003675     -0.004311     -0.000149
     -4.20389     -3.37887      7.78908         0.003310     -0.004805      0.003071
     -3.33704     -0.86663      7.87142         0.007136     -0.017523     -0.008248
     -1.75538      0.13058      9.79162         0.013044     -0.021387     -0.000288
     -1.74407      1.34456      2.42584        -0.001797     -0.006917     -0.000426
     -1.71586      1.12103      7.34455         0.020374     -0.019141     -0.017742
     -1.04206      1.89662      4.89506         0.006138     -0.000109      0.000377
     -0.78627      3.52120      6.96734         0.012579      0.001802     -0.001490
     -0.73899     -1.33818      7.78510         0.004481      0.004690      0.001902
     -0.52657     -1.04457     11.90049        -0.002379     -0.001923      0.000437
     -4.48665      1.91858      9.65128        -0.274876     -0.207855      0.013530
      0.72503     -3.49387      7.69350        -0.006344     -0.004440      0.034881
      0.84554      5.57079      6.65883        -0.004606      0.004375      0.003015
      0.77347      1.09981      3.07914         0.004664     -0.021073      0.065458
      0.88052     -1.86716      9.83235         0.002955      0.002172     -0.001679
      0.88021      1.42551      6.68897         0.007312     -0.019289     -0.054128
      1.47774     -4.92080      9.80442        -0.006856     -0.008588      0.003825
      1.92766     -1.14763      7.53207        -0.000495      0.008263      0.000294
      1.94137     -0.53949      4.84958        -0.121657     -0.381610     -0.022535
     -2.09052      1.05568     12.22648        -0.004537     -0.015059      0.021489
     -5.85301     -1.32855      7.24019        -0.000753     -0.004138     -0.001121
     -1.74917      5.95566      7.16799         0.012117      0.009169     -0.012820
      3.38361      1.19826      3.38871        -0.021395     -0.047212      0.111394
      3.69448      0.89623      6.60852        -0.014008     -0.010498     -0.053998
      4.54247      3.39106      6.99040        -0.005977     -0.005388     -0.001274
     -4.60338     -1.83981      8.14796         0.000501      0.005315     -0.002422
     -1.87282     -0.24981      8.20129        -0.004361     -0.001035      0.000852
     -1.86754     -0.30531     11.36246         0.000838      0.006296     -0.006074
     -0.66328      5.03042      6.38483         0.014430     -0.016732     -0.019403
     -0.60729      1.96209      6.47278        -0.023165      0.009639      0.005746
     -0.56835      1.96889      3.34201        -0.030138      0.017190      0.003813
      0.73036     -1.93638      8.22374        -0.012065     -0.015742     -0.005987
      0.75635     -1.94218     11.43882        -0.003011      0.001714     -0.002998
      0.88285     -4.99673      8.30366         0.018835      0.009432     -0.000076
      2.09071      0.23385      3.38975        -0.003398     -0.010417     -0.165370
      4.92866      1.87859      6.46493         0.010028      0.010129     -0.004670
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.34403422 eV

  ML energy  without entropy=     -319.34403422  ML energy(sigma->0) =     -319.34403422

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.12197734 E(eV): -.31934403E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.15190   -13.86029   -13.14583     1.32942    -0.81283    -0.25476
  in kB     -28.18109   -27.60039   -26.17767     2.64731    -1.61862    -0.50732
  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.   -28.181     -27.600     -26.178       2.648      -1.619      -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)
 -----------------------------------------------------------------------------------
      2.12500      0.22922      6.51275         0.003178      0.023129      0.161401
      0.31951     -4.18827      4.76618        -0.057116     -0.326563     -0.071669
      1.25616     -2.26482      4.80794         0.427164      1.018975      0.021581
      0.26219     -1.98275      5.16007         0.025050     -0.004726     -0.006405
      1.43449     -2.43287      3.74825         0.007000      0.018471      0.025278
      1.95675     -2.66409      5.53688         0.006217      0.035830     -0.015743
     -5.02614     -1.76497      9.71715        -0.003710     -0.004338     -0.000153
     -4.20389     -3.37888      7.78908         0.003367     -0.004874      0.003111
     -3.33703     -0.86664      7.87141         0.007228     -0.017753     -0.008359
     -1.75536      0.13055      9.79161         0.013277     -0.021754     -0.000291
     -1.74407      1.34455      2.42584        -0.001821     -0.007027     -0.000441
     -1.71584      1.12101      7.34453         0.020676     -0.019433     -0.018001
     -1.04206      1.89662      4.89506         0.006207     -0.000101      0.000380
     -0.78625      3.52120      6.96733         0.012762      0.001809     -0.001504
     -0.73898     -1.33817      7.78510         0.004552      0.004743      0.001909
     -0.52657     -1.04457     11.90049        -0.002408     -0.001958      0.000443
     -4.48694      1.91837      9.65129        -0.277827     -0.209934      0.013714
      0.72502     -3.49388      7.69354        -0.006465     -0.004533      0.035425
      0.84553      5.57079      6.65883        -0.004681      0.004462      0.003061
      0.77347      1.09979      3.07921         0.004726     -0.021358      0.066426
      0.88053     -1.86716      9.83235         0.002999      0.002206     -0.001708
      0.88022      1.42549      6.68892         0.007415     -0.019570     -0.054959
      1.47774     -4.92080      9.80443        -0.006952     -0.008713      0.003886
      1.92766     -1.14762      7.53207        -0.000508      0.008337      0.000288
      1.94124     -0.53988      4.84956        -0.123348     -0.386818     -0.022874
     -2.09052      1.05567     12.22651        -0.004605     -0.015293      0.021813
     -5.85301     -1.32856      7.24019        -0.000766     -0.004192     -0.001131
     -1.74915      5.95567      7.16797         0.012300      0.009279     -0.013043
      3.38359      1.19821      3.38882        -0.021679     -0.047901      0.112976
      3.69446      0.89622      6.60847        -0.014209     -0.010644     -0.054811
      4.54246      3.39105      6.99040        -0.006065     -0.005470     -0.001296
     -4.60338     -1.83981      8.14796         0.000496      0.005371     -0.002463
     -1.87282     -0.24981      8.20129        -0.004407     -0.001113      0.000852
     -1.86754     -0.30530     11.36245         0.000876      0.006336     -0.006136
     -0.66327      5.03041      6.38481         0.014661     -0.017013     -0.019694
     -0.60730      1.96210      6.47278        -0.023479      0.009783      0.005797
     -0.56837      1.96890      3.34202        -0.030598      0.017449      0.003867
      0.73035     -1.93639      8.22373        -0.012248     -0.015976     -0.006082
      0.75635     -1.94218     11.43882        -0.003058      0.001729     -0.003047
      0.88287     -4.99673      8.30366         0.019108      0.009527     -0.000010
      2.09070      0.23384      3.38966        -0.003469     -0.010643     -0.167644
      4.92866      1.87859      6.46493         0.010160      0.010262     -0.004740
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.34621960 eV

  ML energy  without entropy=     -319.34621960  ML energy(sigma->0) =     -319.34621960

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.12368827 E(eV): -.31934622E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.14997   -13.86034   -13.14235     1.32969    -0.80997    -0.25399
  in kB     -28.17723   -27.60050   -26.17074     2.64785    -1.61292    -0.50577
  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.   -28.177     -27.600     -26.171       2.648      -1.613      -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)
 -----------------------------------------------------------------------------------
      2.12500      0.22923      6.51285         0.003214      0.023366      0.163580
      0.31944     -4.18871      4.76608        -0.057827     -0.329575     -0.072709
      1.25674     -2.26344      4.80797         0.432007      1.030952      0.021916
      0.26233     -1.98278      5.16003         0.025625     -0.004752     -0.006494
      1.43453     -2.43277      3.74839         0.007008      0.018782      0.025849
      1.95679     -2.66390      5.53680         0.006147      0.036369     -0.016085
     -5.02614     -1.76498      9.71715        -0.003745     -0.004365     -0.000157
     -4.20389     -3.37888      7.78908         0.003423     -0.004943      0.003151
     -3.33703     -0.86666      7.87140         0.007318     -0.017981     -0.008469
     -1.75535      0.13053      9.79161         0.013511     -0.022120     -0.000294
     -1.74407      1.34455      2.42584        -0.001845     -0.007137     -0.000456
     -1.71582      1.12099      7.34451         0.020977     -0.019724     -0.018258
     -1.04205      1.89662      4.89506         0.006275     -0.000093      0.000383
     -0.78624      3.52120      6.96733         0.012944      0.001815     -0.001519
     -0.73898     -1.33817      7.78511         0.004622      0.004794      0.001915
     -0.52658     -1.04457     11.90049        -0.002437     -0.001993      0.000449
     -4.48722      1.91816      9.65131        -0.280733     -0.211977      0.013897
      0.72501     -3.49388      7.69357        -0.006586     -0.004625      0.035967
      0.84553      5.57080      6.65884        -0.004755      0.004549      0.003106
      0.77348      1.09976      3.07927         0.004787     -0.021641      0.067389
      0.88053     -1.86716      9.83234         0.003043      0.002239     -0.001738
      0.88023      1.42547      6.68886         0.007517     -0.019848     -0.055786
      1.47773     -4.92081      9.80443        -0.007047     -0.008837      0.003948
      1.92766     -1.14761      7.53207        -0.000522      0.008409      0.000282
      1.94111     -0.54028      4.84953        -0.125026     -0.391979     -0.023212
     -2.09053      1.05565     12.22653        -0.004674     -0.015526      0.022134
     -5.85301     -1.32856      7.24019        -0.000778     -0.004245     -0.001142
     -1.74914      5.95568      7.16796         0.012482      0.009387     -0.013267
      3.38357      1.19816      3.38894        -0.021961     -0.048585      0.114548
      3.69445      0.89621      6.60841        -0.014407     -0.010790     -0.055620
      4.54245      3.39105      6.99040        -0.006154     -0.005551     -0.001318
     -4.60338     -1.83980      8.14796         0.000491      0.005426     -0.002504
     -1.87282     -0.24981      8.20129        -0.004452     -0.001193      0.000851
     -1.86754     -0.30530     11.36245         0.000916      0.006375     -0.006198
     -0.66326      5.03040      6.38480         0.014892     -0.017293     -0.019983
     -0.60731      1.96211      6.47278        -0.023790      0.009925      0.005847
     -0.56838      1.96891      3.34202        -0.031055      0.017707      0.003920
      0.73035     -1.93640      8.22373        -0.012430     -0.016209     -0.006177
      0.75635     -1.94218     11.43881        -0.003104      0.001745     -0.003097
      0.88288     -4.99672      8.30366         0.019379      0.009619      0.000057
      2.09070      0.23384      3.38956        -0.003540     -0.010871     -0.169897
      4.92867      1.87860      6.46493         0.010291      0.010394     -0.004811
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.34842022 eV

  ML energy  without entropy=     -319.34842022  ML energy(sigma->0) =     -319.34842022

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.12539115 E(eV): -.31934842E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.14809   -13.86047   -13.13890     1.32988    -0.80713    -0.25322
  in kB     -28.17349   -27.60074   -26.16387     2.64823    -1.60726    -0.50425
  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.   -28.173     -27.600     -26.164       2.648      -1.607      -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)
 -----------------------------------------------------------------------------------
      2.12500      0.22925      6.51294         0.003249      0.023598      0.165742
      0.31936     -4.18915      4.76599        -0.058535     -0.332526     -0.073742
      1.25732     -2.26206      4.80799         0.436790      1.042786      0.022248
      0.26246     -1.98280      5.16000         0.026202     -0.004774     -0.006584
      1.43457     -2.43267      3.74852         0.007015      0.019093      0.026421
      1.95682     -2.66370      5.53671         0.006074      0.036907     -0.016429
     -5.02615     -1.76498      9.71715        -0.003779     -0.004391     -0.000161
     -4.20388     -3.37889      7.78909         0.003480     -0.005011      0.003190
     -3.33702     -0.86668      7.87139         0.007408     -0.018207     -0.008578
     -1.75534      0.13051      9.79161         0.013745     -0.022486     -0.000298
     -1.74407      1.34454      2.42584        -0.001869     -0.007246     -0.000471
     -1.71580      1.12097      7.34449         0.021276     -0.020014     -0.018513
     -1.04205      1.89662      4.89506         0.006342     -0.000084      0.000385
     -0.78623      3.52120      6.96733         0.013125      0.001821     -0.001533
     -0.73897     -1.33816      7.78511         0.004693      0.004845      0.001921
     -0.52658     -1.04458     11.90049        -0.002465     -0.002028      0.000456
     -4.48750      1.91794      9.65132        -0.283597     -0.213984      0.014080
      0.72501     -3.49388      7.69361        -0.006707     -0.004718      0.036508
      0.84552      5.57080      6.65884        -0.004829      0.004636      0.003151
      0.77348      1.09974      3.07934         0.004847     -0.021921      0.068348
      0.88053     -1.86716      9.83234         0.003086      0.002273     -0.001767
      0.88023      1.42545      6.68881         0.007619     -0.020124     -0.056609
      1.47772     -4.92082      9.80443        -0.007142     -0.008960      0.004009
      1.92766     -1.14760      7.53207        -0.000535      0.008481      0.000277
      1.94099     -0.54067      4.84951        -0.126693     -0.397094     -0.023550
     -2.09053      1.05563     12.22655        -0.004743     -0.015759      0.022455
     -5.85301     -1.32857      7.24019        -0.000791     -0.004297     -0.001152
     -1.74913      5.95569      7.16795         0.012664      0.009494     -0.013492
      3.38355      1.19811      3.38905        -0.022239     -0.049266      0.116112
      3.69443      0.89620      6.60835        -0.014604     -0.010934     -0.056426
      4.54245      3.39104      6.99040        -0.006242     -0.005633     -0.001339
     -4.60338     -1.83980      8.14795         0.000486      0.005480     -0.002545
     -1.87282     -0.24981      8.20129        -0.004496     -0.001274      0.000849
     -1.86754     -0.30530     11.36244         0.000956      0.006411     -0.006258
     -0.66325      5.03039      6.38479         0.015123     -0.017572     -0.020271
     -0.60733      1.96211      6.47279        -0.024099      0.010066      0.005895
     -0.56840      1.96892      3.34202        -0.031510      0.017963      0.003974
      0.73034     -1.93640      8.22373        -0.012612     -0.016441     -0.006271
      0.75635     -1.94218     11.43881        -0.003150      0.001760     -0.003146
      0.88289     -4.99672      8.30366         0.019648      0.009709      0.000125
      2.09070      0.23383      3.38946        -0.003612     -0.011101     -0.172130
      4.92867      1.87860      6.46492         0.010420      0.010525     -0.004881
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.35063636 eV

  ML energy  without entropy=     -319.35063636  ML energy(sigma->0) =     -319.35063636

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.12708664 E(eV): -.31935064E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.14626   -13.86066   -13.13547     1.32999    -0.80430    -0.25246
  in kB     -28.16986   -27.60112   -26.15704     2.64844    -1.60163    -0.50274
  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.   -28.170     -27.601     -26.157       2.649      -1.602      -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)
 -----------------------------------------------------------------------------------
      2.12501      0.22926      6.51304         0.003284      0.023826      0.167888
      0.31928     -4.18958      4.76589        -0.059238     -0.335418     -0.074769
      1.25789     -2.26069      4.80802         0.441510      1.054476      0.022575
      0.26260     -1.98283      5.15996         0.026783     -0.004792     -0.006674
      1.43460     -2.43257      3.74866         0.007021      0.019406      0.026994
      1.95685     -2.66351      5.53662         0.005998      0.037445     -0.016773
     -5.02615     -1.76499      9.71715        -0.003813     -0.004415     -0.000165
     -4.20388     -3.37889      7.78909         0.003537     -0.005079      0.003229
     -3.33701     -0.86670      7.87139         0.007498     -0.018431     -0.008686
     -1.75532      0.13049      9.79161         0.013979     -0.022851     -0.000301
     -1.74408      1.34453      2.42584        -0.001892     -0.007355     -0.000485
     -1.71578      1.12095      7.34447         0.021574     -0.020303     -0.018767
     -1.04204      1.89662      4.89506         0.006409     -0.000075      0.000388
     -0.78621      3.52121      6.96733         0.013305      0.001826     -0.001547
     -0.73897     -1.33816      7.78511         0.004763      0.004895      0.001926
     -0.52658     -1.04458     11.90049        -0.002493     -0.002063      0.000462
     -4.48778      1.91773      9.65133        -0.286417     -0.215957      0.014262
      0.72500     -3.49389      7.69364        -0.006828     -0.004812      0.037047
      0.84552      5.57081      6.65884        -0.004903      0.004723      0.003196
      0.77349      1.09972      3.07941         0.004907     -0.022197      0.069301
      0.88054     -1.86715      9.83234         0.003129      0.002306     -0.001797
      0.88024      1.42543      6.68875         0.007719     -0.020398     -0.057429
      1.47772     -4.92083      9.80444        -0.007235     -0.009084      0.004070
      1.92766     -1.14760      7.53207        -0.000548      0.008551      0.000273
      1.94086     -0.54106      4.84949        -0.128347     -0.402164     -0.023887
     -2.09054      1.05562     12.22657        -0.004811     -0.015991      0.022774
     -5.85301     -1.32857      7.24019        -0.000803     -0.004349     -0.001161
     -1.74912      5.95570      7.16793         0.012845      0.009599     -0.013716
      3.38352      1.19806      3.38917        -0.022515     -0.049943      0.117667
      3.69442      0.89619      6.60830        -0.014799     -0.011078     -0.057228
      4.54244      3.39104      6.99039        -0.006330     -0.005713     -0.001361
     -4.60338     -1.83980      8.14795         0.000481      0.005534     -0.002586
     -1.87283     -0.24981      8.20129        -0.004539     -0.001356      0.000847
     -1.86754     -0.30529     11.36244         0.000998      0.006446     -0.006318
     -0.66324      5.03038      6.38478         0.015352     -0.017851     -0.020558
     -0.60734      1.96212      6.47279        -0.024406      0.010206      0.005943
     -0.56842      1.96893      3.34202        -0.031964      0.018218      0.004027
      0.73033     -1.93641      8.22372        -0.012792     -0.016671     -0.006365
      0.75634     -1.94218     11.43881        -0.003196      0.001774     -0.003195
      0.88290     -4.99671      8.30366         0.019915      0.009797      0.000196
      2.09070      0.23382      3.38937        -0.003684     -0.011333     -0.174343
      4.92868      1.87861      6.46492         0.010549      0.010654     -0.004951
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.35286743 eV

  ML energy  without entropy=     -319.35286743  ML energy(sigma->0) =     -319.35286743

      MLFF:  cpu time      0.0098: real time      0.0170
     LOOP+:  cpu time      0.0098: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.12877467 E(eV): -.31935287E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.14449   -13.86091   -13.13207     1.33001    -0.80149    -0.25171
  in kB     -28.16634   -27.60164   -26.15027     2.64849    -1.59603    -0.50125
  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.   -28.166     -27.601     -26.150       2.649      -1.596      -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)
 -----------------------------------------------------------------------------------
      2.12501      0.22927      6.51314         0.003318      0.024049      0.170017
      0.31921     -4.19002      4.76579        -0.059938     -0.338252     -0.075789
      1.25846     -2.25933      4.80805         0.446171      1.066028      0.022899
      0.26274     -1.98285      5.15993         0.027366     -0.004807     -0.006765
      1.43464     -2.43247      3.74880         0.007026      0.019719      0.027568
      1.95689     -2.66332      5.53654         0.005921      0.037983     -0.017118
     -5.02615     -1.76499      9.71715        -0.003847     -0.004439     -0.000170
     -4.20388     -3.37890      7.78909         0.003593     -0.005147      0.003268
     -3.33700     -0.86672      7.87138         0.007586     -0.018653     -0.008792
     -1.75531      0.13047      9.79161         0.014213     -0.023216     -0.000304
     -1.74408      1.34453      2.42584        -0.001916     -0.007464     -0.000500
     -1.71576      1.12093      7.34445         0.021870     -0.020591     -0.019020
     -1.04203      1.89662      4.89506         0.006474     -0.000066      0.000390
     -0.78620      3.52121      6.96733         0.013485      0.001830     -0.001561
     -0.73896     -1.33816      7.78511         0.004833      0.004944      0.001930
     -0.52658     -1.04458     11.90049        -0.002520     -0.002098      0.000469
     -4.48806      1.91752      9.65135        -0.289196     -0.217896      0.014445
      0.72499     -3.49389      7.69368        -0.006949     -0.004906      0.037585
      0.84551      5.57081      6.65885        -0.004977      0.004811      0.003240
      0.77349      1.09970      3.07948         0.004965     -0.022472      0.070250
      0.88054     -1.86715      9.83234         0.003172      0.002340     -0.001826
      0.88025      1.42541      6.68869         0.007819     -0.020671     -0.058246
      1.47771     -4.92084      9.80444        -0.007328     -0.009206      0.004131
      1.92766     -1.14759      7.53207        -0.000560      0.008619      0.000269
      1.94074     -0.54145      4.84947        -0.129990     -0.407188     -0.024224
     -2.09054      1.05560     12.22660        -0.004880     -0.016223      0.023091
     -5.85301     -1.32858      7.24019        -0.000815     -0.004400     -0.001171
     -1.74910      5.95571      7.16792         0.013025      0.009703     -0.013942
      3.38350      1.19801      3.38928        -0.022789     -0.050616      0.119213
      3.69440      0.89617      6.60824        -0.014992     -0.011220     -0.058026
      4.54244      3.39103      6.99039        -0.006417     -0.005794     -0.001383
     -4.60338     -1.83980      8.14795         0.000476      0.005586     -0.002627
     -1.87283     -0.24981      8.20129        -0.004581     -0.001441      0.000845
     -1.86754     -0.30529     11.36244         0.001039      0.006479     -0.006377
     -0.66324      5.03037      6.38477         0.015582     -0.018131     -0.020845
     -0.60736      1.96212      6.47279        -0.024710      0.010345      0.005989
     -0.56844      1.96894      3.34202        -0.032415      0.018472      0.004081
      0.73032     -1.93642      8.22372        -0.012972     -0.016900     -0.006459
      0.75634     -1.94218     11.43881        -0.003241      0.001789     -0.003244
      0.88291     -4.99670      8.30366         0.020180      0.009882      0.000267
      2.09070      0.23382      3.38927        -0.003757     -0.011566     -0.176537
      4.92868      1.87861      6.46492         0.010676      0.010783     -0.005021
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.35511357 eV

  ML energy  without entropy=     -319.35511357  ML energy(sigma->0) =     -319.35511357

      MLFF:  cpu time      0.0142: real time      0.0159
     LOOP+:  cpu time      0.0142: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.13045575 E(eV): -.31935511E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.14278   -13.86123   -13.12869     1.32996    -0.79869    -0.25097
  in kB     -28.16292   -27.60227   -26.14354     2.64839    -1.59046    -0.49977
  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.   -28.163     -27.602     -26.144       2.649      -1.590      -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)
 -----------------------------------------------------------------------------------
      2.12501      0.22929      6.51323         0.003352      0.024269      0.172130
      0.31913     -4.19045      4.76570        -0.060634     -0.341028     -0.076804
      1.25903     -2.25797      4.80808         0.450772      1.077439      0.023218
      0.26288     -1.98288      5.15989         0.027951     -0.004818     -0.006856
      1.43468     -2.43237      3.74894         0.007031      0.020034      0.028144
      1.95692     -2.66312      5.53645         0.005840      0.038522     -0.017463
     -5.02616     -1.76499      9.71715        -0.003880     -0.004462     -0.000174
     -4.20387     -3.37890      7.78909         0.003649     -0.005214      0.003306
     -3.33700     -0.86673      7.87137         0.007674     -0.018874     -0.008898
     -1.75530      0.13044      9.79161         0.014447     -0.023581     -0.000308
     -1.74408      1.34452      2.42584        -0.001940     -0.007572     -0.000514
     -1.71573      1.12091      7.34444         0.022165     -0.020878     -0.019272
     -1.04203      1.89662      4.89506         0.006539     -0.000056      0.000392
     -0.78619      3.52121      6.96733         0.013664      0.001834     -0.001574
     -0.73896     -1.33815      7.78511         0.004903      0.004992      0.001934
     -0.52658     -1.04458     11.90049        -0.002547     -0.002132      0.000475
     -4.48833      1.91731      9.65136        -0.291934     -0.219801      0.014627
      0.72499     -3.49390      7.69371        -0.007070     -0.005000      0.038121
      0.84551      5.57082      6.65885        -0.005051      0.004898      0.003283
      0.77350      1.09968      3.07954         0.005023     -0.022743      0.071194
      0.88054     -1.86715      9.83234         0.003215      0.002374     -0.001855
      0.88026      1.42539      6.68864         0.007918     -0.020942     -0.059059
      1.47770     -4.92085      9.80445        -0.007420     -0.009329      0.004192
      1.92766     -1.14758      7.53207        -0.000573      0.008686      0.000266
      1.94062     -0.54184      4.84944        -0.131620     -0.412168     -0.024560
     -2.09055      1.05559     12.22662        -0.004948     -0.016454      0.023407
     -5.85302     -1.32858      7.24018        -0.000827     -0.004452     -0.001180
     -1.74909      5.95572      7.16791         0.013204      0.009806     -0.014168
      3.38348      1.19797      3.38939        -0.023060     -0.051285      0.120750
      3.69439      0.89616      6.60819        -0.015184     -0.011362     -0.058820
      4.54243      3.39103      6.99039        -0.006505     -0.005874     -0.001404
     -4.60338     -1.83979      8.14795         0.000470      0.005637     -0.002668
     -1.87283     -0.24981      8.20129        -0.004622     -0.001526      0.000842
     -1.86754     -0.30529     11.36243         0.001082      0.006511     -0.006435
     -0.66323      5.03036      6.38476         0.015811     -0.018409     -0.021130
     -0.60737      1.96213      6.47280        -0.025011      0.010483      0.006034
     -0.56845      1.96895      3.34203        -0.032864      0.018724      0.004134
      0.73032     -1.93643      8.22372        -0.013151     -0.017128     -0.006553
      0.75634     -1.94218     11.43881        -0.003287      0.001803     -0.003294
      0.88292     -4.99670      8.30366         0.020443      0.009966      0.000341
      2.09069      0.23381      3.38917        -0.003830     -0.011802     -0.178710
      4.92869      1.87862      6.46492         0.010803      0.010911     -0.005091
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.35737430 eV

  ML energy  without entropy=     -319.35737430  ML energy(sigma->0) =     -319.35737430

      MLFF:  cpu time      0.0133: real time      0.0166
     LOOP+:  cpu time      0.0133: real time      0.0166

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.13212990 E(eV): -.31935737E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.14111   -13.86162   -13.12533     1.32983    -0.79591    -0.25024
  in kB     -28.15960   -27.60303   -26.13685     2.64812    -1.58492    -0.49831
  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.   -28.160     -27.603     -26.137       2.648      -1.585      -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)
 -----------------------------------------------------------------------------------
      2.12501      0.22930      6.51333         0.003385      0.024484      0.174228
      0.31905     -4.19088      4.76560        -0.061326     -0.343748     -0.077813
      1.25959     -2.25662      4.80811         0.455315      1.088715      0.023534
      0.26302     -1.98290      5.15986         0.028539     -0.004825     -0.006948
      1.43471     -2.43227      3.74908         0.007035      0.020349      0.028720
      1.95695     -2.66293      5.53636         0.005758      0.039060     -0.017809
     -5.02616     -1.76500      9.71715        -0.003913     -0.004484     -0.000179
     -4.20387     -3.37890      7.78910         0.003706     -0.005281      0.003343
     -3.33699     -0.86675      7.87136         0.007761     -0.019092     -0.009003
     -1.75528      0.13042      9.79161         0.014681     -0.023946     -0.000312
     -1.74408      1.34451      2.42584        -0.001963     -0.007680     -0.000528
     -1.71571      1.12089      7.34442         0.022459     -0.021164     -0.019522
     -1.04202      1.89662      4.89506         0.006603     -0.000046      0.000395
     -0.78618      3.52121      6.96733         0.013843      0.001837     -0.001588
     -0.73895     -1.33815      7.78512         0.004972      0.005039      0.001937
     -0.52659     -1.04458     11.90049        -0.002574     -0.002167      0.000482
     -4.48861      1.91711      9.65137        -0.294632     -0.221674      0.014809
      0.72498     -3.49390      7.69375        -0.007191     -0.005094      0.038656
      0.84550      5.57082      6.65885        -0.005124      0.004985      0.003326
      0.77350      1.09966      3.07961         0.005081     -0.023012      0.072133
      0.88055     -1.86715      9.83234         0.003258      0.002407     -0.001885
      0.88026      1.42538      6.68858         0.008016     -0.021210     -0.059869
      1.47769     -4.92086      9.80445        -0.007511     -0.009450      0.004253
      1.92766     -1.14757      7.53208        -0.000585      0.008752      0.000265
      1.94049     -0.54222      4.84942        -0.133239     -0.417102     -0.024896
     -2.09055      1.05557     12.22664        -0.005017     -0.016684      0.023721
     -5.85302     -1.32858      7.24018        -0.000839     -0.004502     -0.001190
     -1.74908      5.95573      7.16789         0.013383      0.009908     -0.014395
      3.38346      1.19792      3.38951        -0.023328     -0.051951      0.122279
      3.69438      0.89615      6.60813        -0.015374     -0.011502     -0.059612
      4.54242      3.39102      6.99039        -0.006592     -0.005954     -0.001425
     -4.60338     -1.83979      8.14795         0.000465      0.005687     -0.002710
     -1.87283     -0.24981      8.20129        -0.004661     -0.001613      0.000839
     -1.86754     -0.30528     11.36243         0.001125      0.006541     -0.006492
     -0.66322      5.03035      6.38475         0.016039     -0.018688     -0.021414
     -0.60738      1.96213      6.47280        -0.025310      0.010621      0.006077
     -0.56847      1.96896      3.34203        -0.033311      0.018975      0.004188
      0.73031     -1.93644      8.22371        -0.013330     -0.017355     -0.006646
      0.75634     -1.94218     11.43881        -0.003332      0.001816     -0.003342
      0.88293     -4.99669      8.30366         0.020704      0.010048      0.000416
      2.09069      0.23380      3.38908        -0.003904     -0.012039     -0.180865
      4.92870      1.87863      6.46491         0.010929      0.011037     -0.005160
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.35964967 eV

  ML energy  without entropy=     -319.35964967  ML energy(sigma->0) =     -319.35964967

      MLFF:  cpu time      0.0103: real time      0.0135
     LOOP+:  cpu time      0.0103: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.13379751 E(eV): -.31935965E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.13950   -13.86206   -13.12200     1.32962    -0.79315    -0.24952
  in kB     -28.15639   -27.60391   -26.13021     2.64771    -1.57942    -0.49687
  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.   -28.156     -27.603     -26.130       2.648      -1.579      -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)
 -----------------------------------------------------------------------------------
      2.12501      0.22931      6.51342         0.003417      0.024696      0.176309
      0.31898     -4.19130      4.76550        -0.062015     -0.346413     -0.078816
      1.26016     -2.25528      4.80814         0.459800      1.099855      0.023847
      0.26316     -1.98292      5.15983         0.029130     -0.004828     -0.007040
      1.43475     -2.43216      3.74922         0.007039      0.020666      0.029297
      1.95698     -2.66274      5.53628         0.005674      0.039599     -0.018155
     -5.02617     -1.76500      9.71715        -0.003945     -0.004505     -0.000184
     -4.20387     -3.37891      7.78910         0.003762     -0.005347      0.003381
     -3.33698     -0.86677      7.87135         0.007848     -0.019309     -0.009107
     -1.75527      0.13040      9.79161         0.014916     -0.024310     -0.000315
     -1.74408      1.34450      2.42584        -0.001987     -0.007787     -0.000542
     -1.71569      1.12088      7.34440         0.022751     -0.021449     -0.019771
     -1.04201      1.89662      4.89506         0.006666     -0.000035      0.000397
     -0.78616      3.52121      6.96732         0.014021      0.001839     -0.001601
     -0.73895     -1.33814      7.78512         0.005042      0.005086      0.001939
     -0.52659     -1.04459     11.90049        -0.002600     -0.002202      0.000490
     -4.48888      1.91690      9.65139        -0.297291     -0.223514      0.014990
      0.72497     -3.49391      7.69379        -0.007313     -0.005189      0.039189
      0.84550      5.57083      6.65886        -0.005197      0.005073      0.003369
      0.77351      1.09964      3.07968         0.005137     -0.023278      0.073068
      0.88055     -1.86714      9.83233         0.003300      0.002441     -0.001914
      0.88027      1.42536      6.68853         0.008113     -0.021477     -0.060675
      1.47769     -4.92087      9.80445        -0.007601     -0.009572      0.004313
      1.92766     -1.14756      7.53208        -0.000598      0.008817      0.000264
      1.94037     -0.54261      4.84940        -0.134846     -0.421992     -0.025231
     -2.09056      1.05556     12.22666        -0.005085     -0.016914      0.024035
     -5.85302     -1.32859      7.24018        -0.000850     -0.004552     -0.001199
     -1.74907      5.95574      7.16788         0.013561      0.010008     -0.014622
      3.38344      1.19787      3.38962        -0.023593     -0.052613      0.123800
      3.69436      0.89614      6.60808        -0.015562     -0.011642     -0.060399
      4.54242      3.39102      6.99039        -0.006679     -0.006033     -0.001447
     -4.60338     -1.83979      8.14795         0.000460      0.005737     -0.002751
     -1.87284     -0.24981      8.20129        -0.004700     -0.001701      0.000835
     -1.86754     -0.30528     11.36243         0.001170      0.006569     -0.006548
     -0.66321      5.03034      6.38474         0.016267     -0.018966     -0.021698
     -0.60740      1.96214      6.47280        -0.025607      0.010757      0.006119
     -0.56849      1.96897      3.34203        -0.033757      0.019225      0.004241
      0.73030     -1.93645      8.22371        -0.013507     -0.017581     -0.006738
      0.75634     -1.94218     11.43880        -0.003377      0.001830     -0.003391
      0.88294     -4.99669      8.30366         0.020964      0.010127      0.000493
      2.09069      0.23380      3.38898        -0.003978     -0.012277     -0.183000
      4.92870      1.87863      6.46491         0.011054      0.011163     -0.005230
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.36193928 eV

  ML energy  without entropy=     -319.36193928  ML energy(sigma->0) =     -319.36193928

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.13545864 E(eV): -.31936194E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.13794   -13.86256   -13.11869     1.32934    -0.79040    -0.24880
  in kB     -28.15328   -27.60491   -26.12362     2.64715    -1.57394    -0.49545
  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.   -28.153     -27.604     -26.124       2.647      -1.574      -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)
 -----------------------------------------------------------------------------------
      2.12502      0.22933      6.51352         0.003449      0.024903      0.178375
      0.31890     -4.19173      4.76541        -0.062701     -0.349023     -0.079814
      1.26072     -2.25394      4.80817         0.464228      1.110862      0.024155
      0.26330     -1.98295      5.15979         0.029723     -0.004827     -0.007133
      1.43478     -2.43206      3.74936         0.007043      0.020985      0.029875
      1.95700     -2.66254      5.53619         0.005587      0.040139     -0.018502
     -5.02617     -1.76501      9.71715        -0.003978     -0.004525     -0.000190
     -4.20386     -3.37891      7.78910         0.003818     -0.005414      0.003418
     -3.33697     -0.86679      7.87134         0.007934     -0.019523     -0.009210
     -1.75525      0.13038      9.79161         0.015150     -0.024674     -0.000319
     -1.74408      1.34450      2.42584        -0.002011     -0.007894     -0.000556
     -1.71567      1.12086      7.34438         0.023042     -0.021733     -0.020018
     -1.04201      1.89662      4.89506         0.006728     -0.000024      0.000400
     -0.78615      3.52122      6.96732         0.014198      0.001841     -0.001614
     -0.73894     -1.33814      7.78512         0.005111      0.005131      0.001941
     -0.52659     -1.04459     11.90049        -0.002626     -0.002236      0.000497
     -4.48915      1.91670      9.65140        -0.299910     -0.225323      0.015171
      0.72497     -3.49391      7.69382        -0.007434     -0.005284      0.039721
      0.84549      5.57083      6.65886        -0.005270      0.005160      0.003411
      0.77351      1.09961      3.07974         0.005193     -0.023542      0.073998
      0.88055     -1.86714      9.83233         0.003343      0.002475     -0.001943
      0.88028      1.42534      6.68847         0.008209     -0.021743     -0.061479
      1.47768     -4.92087      9.80446        -0.007691     -0.009693      0.004374
      1.92766     -1.14756      7.53208        -0.000610      0.008880      0.000264
      1.94025     -0.54300      4.84937        -0.136441     -0.426838     -0.025567
     -2.09056      1.05554     12.22668        -0.005154     -0.017143      0.024346
     -5.85302     -1.32859      7.24018        -0.000862     -0.004602     -0.001208
     -1.74905      5.95575      7.16787         0.013738      0.010107     -0.014850
      3.38342      1.19782      3.38974        -0.023856     -0.053271      0.125313
      3.69435      0.89613      6.60802        -0.015749     -0.011781     -0.061184
      4.54241      3.39101      6.99039        -0.006766     -0.006112     -0.001468
     -4.60338     -1.83978      8.14795         0.000454      0.005785     -0.002793
     -1.87284     -0.24982      8.20129        -0.004738     -0.001791      0.000830
     -1.86754     -0.30528     11.36242         0.001214      0.006595     -0.006604
     -0.66320      5.03033      6.38472         0.016494     -0.019244     -0.021980
     -0.60741      1.96215      6.47280        -0.025902      0.010892      0.006161
     -0.56851      1.96898      3.34203        -0.034200      0.019473      0.004295
      0.73030     -1.93646      8.22370        -0.013685     -0.017806     -0.006831
      0.75633     -1.94218     11.43880        -0.003422      0.001843     -0.003440
      0.88295     -4.99668      8.30366         0.021221      0.010204      0.000571
      2.09069      0.23379      3.38889        -0.004052     -0.012518     -0.185116
      4.92871      1.87864      6.46491         0.011178      0.011288     -0.005300
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.36424313 eV

  ML energy  without entropy=     -319.36424313  ML energy(sigma->0) =     -319.36424313

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.13711361 E(eV): -.31936424E+03


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




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



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.13642   -13.86311   -13.11540     1.32898    -0.78766    -0.24810
  in kB     -28.15026   -27.60601   -26.11707     2.64643    -1.56849    -0.49404
  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.   -28.150     -27.606     -26.117       2.647      -1.568      -0.494
  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)
 -----------------------------------------------------------------------------------
      2.12502      0.22934      6.51361         0.003481      0.025106      0.180425
      0.31883     -4.19215      4.76531        -0.063383     -0.351580     -0.080806
      1.26127     -2.25260      4.80820         0.468599      1.121736      0.024461
      0.26344     -1.98297      5.15976         0.030319     -0.004822     -0.007225
      1.43481     -2.43196      3.74951         0.007046      0.021304      0.030454
      1.95703     -2.66235      5.53610         0.005499      0.040679     -0.018849
     -5.02617     -1.76501      9.71715        -0.004009     -0.004544     -0.000195
     -4.20386     -3.37892      7.78911         0.003875     -0.005479      0.003454
     -3.33697     -0.86680      7.87134         0.008019     -0.019737     -0.009312
     -1.75524      0.13036      9.79161         0.015385     -0.025037     -0.000323
     -1.74409      1.34449      2.42584        -0.002034     -0.008001     -0.000570
     -1.71565      1.12084      7.34436         0.023332     -0.022016     -0.020265
     -1.04200      1.89662      4.89506         0.006789     -0.000013      0.000402
     -0.78614      3.52122      6.96732         0.014374      0.001842     -0.001627
     -0.73894     -1.33813      7.78512         0.005180      0.005176      0.001942
     -0.52659     -1.04459     11.90049        -0.002651     -0.002271      0.000504
     -4.48943      1.91649      9.65142        -0.302492     -0.227101      0.015353
      0.72496     -3.49392      7.69386        -0.007556     -0.005380      0.040252
      0.84549      5.57084      6.65886        -0.005342      0.005248      0.003453
      0.77352      1.09959      3.07981         0.005248     -0.023803      0.074924
      0.88055     -1.86714      9.83233         0.003385      0.002509     -0.001972
      0.88028      1.42532      6.68842         0.008305     -0.022006     -0.062279
      1.47767     -4.92088      9.80446        -0.007779     -0.009813      0.004435
      1.92766     -1.14755      7.53208        -0.000622      0.008942      0.000265
      1.94012     -0.54338      4.84935        -0.138025     -0.431639     -0.025902
     -2.09056      1.05553     12.22671        -0.005222     -0.017372      0.024657
     -5.85302     -1.32860      7.24018        -0.000873     -0.004651     -0.001217
     -1.74904      5.95576      7.16785         0.013915      0.010204     -0.015079
      3.38339      1.19777      3.38985        -0.024117     -0.053926      0.126818
      3.69433      0.89612      6.60797        -0.015933     -0.011918     -0.061965
      4.54241      3.39100      6.99039        -0.006853     -0.006191     -0.001489
     -4.60338     -1.83978      8.14794         0.000449      0.005833     -0.002834
     -1.87284     -0.24982      8.20129        -0.004775     -0.001882      0.000825
     -1.86754     -0.30527     11.36242         0.001260      0.006620     -0.006658
     -0.66319      5.03032      6.38471         0.016721     -0.019521     -0.022262
     -0.60742      1.96215      6.47281        -0.026194      0.011027      0.006200
     -0.56852      1.96899      3.34204        -0.034642      0.019721      0.004348
      0.73029     -1.93647      8.22370        -0.013861     -0.018029     -0.006922
      0.75633     -1.94217     11.43880        -0.003466      0.001856     -0.003489
      0.88296     -4.99668      8.30366         0.021477      0.010279      0.000651
      2.09068      0.23379      3.38879        -0.004127     -0.012760     -0.187213
      4.92871      1.87864      6.46490         0.011301      0.011411     -0.005369
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.36656086 eV

  ML energy  without entropy=     -319.36656086  ML energy(sigma->0) =     -319.36656086

      MLFF:  cpu time      0.0100: real time      0.0164
     LOOP+:  cpu time      0.0100: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.13876250 E(eV): -.31936656E+03


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




--------------------------------------- Ionic step       77  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.13495   -13.86372   -13.11213     1.32855    -0.78494    -0.24740
  in kB     -28.14733   -27.60722   -26.11055     2.64558    -1.56307    -0.49265
  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.   -28.147     -27.607     -26.111       2.646      -1.563      -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)
 -----------------------------------------------------------------------------------
      2.12502      0.22935      6.51371         0.003512      0.025305      0.182459
      0.31875     -4.19256      4.76522        -0.064062     -0.354085     -0.081793
      1.26183     -2.25127      4.80823         0.472914      1.132479      0.024763
      0.26358     -1.98299      5.15972         0.030916     -0.004813     -0.007319
      1.43485     -2.43186      3.74965         0.007048      0.021625      0.031033
      1.95706     -2.66216      5.53601         0.005409      0.041219     -0.019196
     -5.02618     -1.76502      9.71715        -0.004041     -0.004563     -0.000201
     -4.20386     -3.37892      7.78911         0.003931     -0.005545      0.003491
     -3.33696     -0.86682      7.87133         0.008103     -0.019948     -0.009413
     -1.75523      0.13033      9.79161         0.015620     -0.025401     -0.000327
     -1.74409      1.34448      2.42584        -0.002058     -0.008108     -0.000584
     -1.71563      1.12082      7.34435         0.023620     -0.022298     -0.020510
     -1.04200      1.89662      4.89506         0.006850     -0.000001      0.000405
     -0.78612      3.52122      6.96732         0.014550      0.001842     -0.001640
     -0.73893     -1.33813      7.78512         0.005249      0.005220      0.001942
     -0.52660     -1.04459     11.90049        -0.002677     -0.002306      0.000512
     -4.48969      1.91629      9.65143        -0.305036     -0.228848      0.015533
      0.72495     -3.49392      7.69389        -0.007678     -0.005476      0.040781
      0.84548      5.57084      6.65887        -0.005414      0.005336      0.003495
      0.77352      1.09957      3.07988         0.005302     -0.024062      0.075846
      0.88056     -1.86714      9.83233         0.003427      0.002542     -0.002001
      0.88029      1.42530      6.68836         0.008399     -0.022268     -0.063076
      1.47767     -4.92089      9.80446        -0.007867     -0.009933      0.004495
      1.92766     -1.14754      7.53208        -0.000633      0.009003      0.000267
      1.94000     -0.54377      4.84933        -0.139596     -0.436396     -0.026238
     -2.09057      1.05551     12.22673        -0.005290     -0.017600      0.024966
     -5.85302     -1.32860      7.24018        -0.000885     -0.004700     -0.001226
     -1.74903      5.95577      7.16784         0.014091      0.010301     -0.015309
      3.38337      1.19772      3.38996        -0.024375     -0.054577      0.128315
      3.69432      0.89611      6.60791        -0.016117     -0.012055     -0.062743
      4.54240      3.39100      6.99039        -0.006939     -0.006269     -0.001511
     -4.60338     -1.83978      8.14794         0.000443      0.005879     -0.002876
     -1.87284     -0.24982      8.20129        -0.004811     -0.001975      0.000820
     -1.86753     -0.30527     11.36242         0.001306      0.006643     -0.006712
     -0.66319      5.03031      6.38470         0.016948     -0.019799     -0.022543
     -0.60744      1.96216      6.47281        -0.026485      0.011161      0.006239
     -0.56854      1.96900      3.34204        -0.035082      0.019967      0.004402
      0.73028     -1.93648      8.22370        -0.014037     -0.018252     -0.007014
      0.75633     -1.94217     11.43880        -0.003510      0.001869     -0.003537
      0.88298     -4.99667      8.30366         0.021731      0.010353      0.000732
      2.09068      0.23378      3.38870        -0.004202     -0.013004     -0.189291
      4.92872      1.87865      6.46490         0.011423      0.011534     -0.005438
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.36889243 eV

  ML energy  without entropy=     -319.36889243  ML energy(sigma->0) =     -319.36889243

      MLFF:  cpu time      0.0099: real time      0.0144
     LOOP+:  cpu time      0.0099: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.14040559 E(eV): -.31936889E+03


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




--------------------------------------- Ionic step       78  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.13353   -13.86438   -13.10888     1.32805    -0.78223    -0.24671
  in kB     -28.14450   -27.60854   -26.10408     2.64458    -1.55768    -0.49128
  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.   -28.144     -27.608     -26.104       2.645      -1.558      -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)
 -----------------------------------------------------------------------------------
      2.12502      0.22937      6.51380         0.003542      0.025500      0.184479
      0.31868     -4.19298      4.76512        -0.064738     -0.356537     -0.082774
      1.26238     -2.24994      4.80826         0.477174      1.143092      0.025061
      0.26373     -1.98302      5.15969         0.031517     -0.004799     -0.007412
      1.43488     -2.43176      3.74980         0.007051      0.021948      0.031613
      1.95708     -2.66197      5.53592         0.005318      0.041760     -0.019543
     -5.02618     -1.76502      9.71715        -0.004072     -0.004580     -0.000207
     -4.20385     -3.37893      7.78911         0.003987     -0.005610      0.003526
     -3.33695     -0.86684      7.87132         0.008187     -0.020157     -0.009513
     -1.75521      0.13031      9.79161         0.015855     -0.025764     -0.000331
     -1.74409      1.34448      2.42584        -0.002081     -0.008214     -0.000597
     -1.71561      1.12080      7.34433         0.023908     -0.022580     -0.020754
     -1.04199      1.89662      4.89506         0.006909      0.000011      0.000407
     -0.78611      3.52122      6.96732         0.014726      0.001842     -0.001653
     -0.73893     -1.33812      7.78512         0.005318      0.005264      0.001942
     -0.52660     -1.04459     11.90049        -0.002701     -0.002340      0.000520
     -4.48996      1.91609      9.65144        -0.307543     -0.230565      0.015714
      0.72495     -3.49393      7.69393        -0.007800     -0.005572      0.041309
      0.84548      5.57084      6.65887        -0.005486      0.005424      0.003536
      0.77353      1.09955      3.07994         0.005355     -0.024318      0.076763
      0.88056     -1.86714      9.83233         0.003468      0.002576     -0.002030
      0.88030      1.42528      6.68831         0.008493     -0.022528     -0.063870
      1.47766     -4.92090      9.80447        -0.007954     -0.010053      0.004556
      1.92766     -1.14753      7.53208        -0.000645      0.009062      0.000271
      1.93988     -0.54415      4.84930        -0.141155     -0.441108     -0.026573
     -2.09057      1.05550     12.22675        -0.005359     -0.017828      0.025274
     -5.85302     -1.32860      7.24018        -0.000896     -0.004749     -0.001234
     -1.74902      5.95577      7.16783         0.014267      0.010396     -0.015539
      3.38335      1.19768      3.39007        -0.024630     -0.055225      0.129805
      3.69430      0.89610      6.60786        -0.016298     -0.012191     -0.063517
      4.54239      3.39099      6.99038        -0.007026     -0.006347     -0.001532
     -4.60338     -1.83977      8.14794         0.000437      0.005925     -0.002918
     -1.87285     -0.24982      8.20129        -0.004847     -0.002068      0.000814
     -1.86753     -0.30527     11.36241         0.001353      0.006665     -0.006765
     -0.66318      5.03030      6.38469         0.017175     -0.020076     -0.022823
     -0.60745      1.96216      6.47281        -0.026773      0.011294      0.006277
     -0.56856      1.96901      3.34204        -0.035520      0.020212      0.004455
      0.73028     -1.93649      8.22369        -0.014212     -0.018473     -0.007105
      0.75633     -1.94217     11.43880        -0.003554      0.001881     -0.003586
      0.88299     -4.99667      8.30366         0.021984      0.010424      0.000815
      2.09068      0.23377      3.38860        -0.004278     -0.013250     -0.191351
      4.92873      1.87866      6.46490         0.011544      0.011656     -0.005508
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.37123753 eV

  ML energy  without entropy=     -319.37123753  ML energy(sigma->0) =     -319.37123753

      MLFF:  cpu time      0.0111: real time      0.0120
     LOOP+:  cpu time      0.0111: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.14204295 E(eV): -.31937124E+03


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




--------------------------------------- Ionic step       79  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.13215   -13.86509   -13.10565     1.32748    -0.77954    -0.24603
  in kB     -28.14176   -27.60995   -26.09765     2.64345    -1.55231    -0.48992
  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.   -28.142     -27.609     -26.098       2.644      -1.552      -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)
 -----------------------------------------------------------------------------------
      2.12502      0.22938      6.51390         0.003572      0.025691      0.186483
      0.31860     -4.19339      4.76503        -0.065411     -0.358939     -0.083751
      1.26294     -2.24862      4.80829         0.481380      1.153577      0.025356
      0.26387     -1.98304      5.15965         0.032119     -0.004782     -0.007506
      1.43491     -2.43166      3.74994         0.007053      0.022272      0.032193
      1.95711     -2.66177      5.53583         0.005225      0.042302     -0.019890
     -5.02618     -1.76502      9.71715        -0.004103     -0.004597     -0.000213
     -4.20385     -3.37893      7.78912         0.004043     -0.005675      0.003562
     -3.33695     -0.86686      7.87131         0.008270     -0.020365     -0.009613
     -1.75520      0.13029      9.79161         0.016090     -0.026127     -0.000335
     -1.74409      1.34447      2.42584        -0.002105     -0.008320     -0.000611
     -1.71559      1.12078      7.34431         0.024194     -0.022861     -0.020997
     -1.04198      1.89662      4.89506         0.006968      0.000024      0.000409
     -0.78610      3.52122      6.96732         0.014901      0.001841     -0.001666
     -0.73893     -1.33812      7.78513         0.005387      0.005306      0.001941
     -0.52660     -1.04460     11.90049        -0.002726     -0.002375      0.000528
     -4.49023      1.91589      9.65146        -0.310014     -0.232253      0.015894
      0.72494     -3.49393      7.69397        -0.007922     -0.005668      0.041836
      0.84548      5.57085      6.65887        -0.005558      0.005512      0.003576
      0.77353      1.09953      3.08001         0.005408     -0.024571      0.077676
      0.88056     -1.86713      9.83233         0.003510      0.002610     -0.002060
      0.88031      1.42526      6.68825         0.008586     -0.022786     -0.064660
      1.47765     -4.92091      9.80447        -0.008040     -0.010172      0.004616
      1.92766     -1.14752      7.53208        -0.000656      0.009121      0.000275
      1.93975     -0.54453      4.84928        -0.142702     -0.445777     -0.026909
     -2.09058      1.05548     12.22677        -0.005427     -0.018055      0.025580
     -5.85302     -1.32861      7.24018        -0.000907     -0.004797     -0.001243
     -1.74900      5.95578      7.16781         0.014442      0.010490     -0.015771
      3.38333      1.19763      3.39019        -0.024883     -0.055870      0.131287
      3.69429      0.89609      6.60780        -0.016479     -0.012325     -0.064289
      4.54239      3.39099      6.99038        -0.007112     -0.006424     -0.001553
     -4.60338     -1.83977      8.14794         0.000431      0.005970     -0.002960
     -1.87285     -0.24982      8.20129        -0.004881     -0.002164      0.000808
     -1.86753     -0.30526     11.36241         0.001400      0.006685     -0.006817
     -0.66317      5.03029      6.38468         0.017401     -0.020353     -0.023102
     -0.60746      1.96217      6.47282        -0.027059      0.011425      0.006313
     -0.56858      1.96902      3.34204        -0.035956      0.020456      0.004509
      0.73027     -1.93650      8.22369        -0.014387     -0.018694     -0.007196
      0.75633     -1.94217     11.43879        -0.003598      0.001893     -0.003634
      0.88300     -4.99666      8.30366         0.022234      0.010493      0.000900
      2.09068      0.23377      3.38851        -0.004353     -0.013497     -0.193392
      4.92873      1.87866      6.46490         0.011664      0.011777     -0.005577
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.37359606 eV

  ML energy  without entropy=     -319.37359606  ML energy(sigma->0) =     -319.37359606

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.14367483 E(eV): -.31937360E+03


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




--------------------------------------- Ionic step       80  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.13082   -13.86584   -13.10244     1.32684    -0.77685    -0.24535
  in kB     -28.13911   -27.61145   -26.09126     2.64218    -1.54697    -0.48858
  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.   -28.139     -27.611     -26.091       2.642      -1.547      -0.489
  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)
 -----------------------------------------------------------------------------------
      2.12502      0.22939      6.51399         0.003602      0.025878      0.188472
      0.31853     -4.19380      4.76493        -0.066081     -0.361291     -0.084722
      1.26349     -2.24731      4.80831         0.485531      1.163933      0.025648
      0.26402     -1.98306      5.15962         0.032724     -0.004760     -0.007600
      1.43495     -2.43156      3.75009         0.007055      0.022598      0.032774
      1.95713     -2.66158      5.53574         0.005130      0.042844     -0.020238
     -5.02619     -1.76503      9.71715        -0.004134     -0.004613     -0.000219
     -4.20385     -3.37894      7.78912         0.004099     -0.005739      0.003597
     -3.33694     -0.86687      7.87130         0.008352     -0.020572     -0.009711
     -1.75519      0.13027      9.79161         0.016325     -0.026489     -0.000339
     -1.74409      1.34446      2.42584        -0.002128     -0.008426     -0.000624
     -1.71557      1.12076      7.34429         0.024479     -0.023141     -0.021239
     -1.04198      1.89662      4.89506         0.007026      0.000037      0.000412
     -0.78609      3.52122      6.96732         0.015075      0.001840     -0.001678
     -0.73892     -1.33811      7.78513         0.005455      0.005348      0.001940
     -0.52660     -1.04460     11.90049        -0.002750     -0.002410      0.000536
     -4.49050      1.91569      9.65147        -0.312449     -0.233911      0.016075
      0.72493     -3.49394      7.69400        -0.008044     -0.005765      0.042361
      0.84547      5.57085      6.65887        -0.005630      0.005600      0.003617
      0.77354      1.09951      3.08008         0.005460     -0.024822      0.078585
      0.88057     -1.86713      9.83232         0.003551      0.002644     -0.002089
      0.88031      1.42524      6.68820         0.008678     -0.023042     -0.065448
      1.47765     -4.92092      9.80448        -0.008125     -0.010291      0.004677
      1.92766     -1.14752      7.53208        -0.000667      0.009178      0.000281
      1.93963     -0.54491      4.84926        -0.144237     -0.450400     -0.027244
     -2.09058      1.05546     12.22679        -0.005496     -0.018281      0.025885
     -5.85302     -1.32861      7.24018        -0.000918     -0.004845     -0.001251
     -1.74899      5.95579      7.16780         0.014617      0.010583     -0.016004
      3.38331      1.19758      3.39030        -0.025133     -0.056511      0.132761
      3.69428      0.89608      6.60775        -0.016657     -0.012459     -0.065057
      4.54238      3.39098      6.99038        -0.007198     -0.006502     -0.001574
     -4.60337     -1.83977      8.14794         0.000425      0.006014     -0.003001
     -1.87285     -0.24982      8.20129        -0.004914     -0.002260      0.000801
     -1.86753     -0.30526     11.36241         0.001448      0.006704     -0.006869
     -0.66316      5.03028      6.38467         0.017626     -0.020629     -0.023381
     -0.60748      1.96217      6.47282        -0.027342      0.011556      0.006348
     -0.56860      1.96903      3.34204        -0.036390      0.020699      0.004563
      0.73026     -1.93651      8.22369        -0.014561     -0.018913     -0.007286
      0.75633     -1.94217     11.43879        -0.003642      0.001905     -0.003682
      0.88301     -4.99666      8.30366         0.022483      0.010560      0.000986
      2.09068      0.23376      3.38841        -0.004429     -0.013746     -0.195415
      4.92874      1.87867      6.46489         0.011784      0.011897     -0.005646
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.37596778 eV

  ML energy  without entropy=     -319.37596778  ML energy(sigma->0) =     -319.37596778

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.14530132 E(eV): -.31937597E+03


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




--------------------------------------- Ionic step       81  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12953   -13.86665   -13.09924     1.32614    -0.77419    -0.24469
  in kB     -28.13654   -27.61305   -26.08490     2.64078    -1.54166    -0.48725
  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.   -28.136     -27.613     -26.085       2.641      -1.542      -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)
 -----------------------------------------------------------------------------------
      2.12503      0.22941      6.51409         0.003631      0.026061      0.190446
      0.31845     -4.19421      4.76483        -0.066749     -0.363594     -0.085688
      1.26403     -2.24599      4.80834         0.489628      1.174162      0.025936
      0.26416     -1.98308      5.15959         0.033330     -0.004734     -0.007694
      1.43498     -2.43146      3.75023         0.007057      0.022926      0.033356
      1.95716     -2.66139      5.53565         0.005034      0.043387     -0.020585
     -5.02619     -1.76503      9.71715        -0.004164     -0.004628     -0.000226
     -4.20384     -3.37894      7.78912         0.004155     -0.005804      0.003632
     -3.33693     -0.86689      7.87129         0.008434     -0.020776     -0.009809
     -1.75517      0.13024      9.79161         0.016560     -0.026852     -0.000343
     -1.74410      1.34445      2.42584        -0.002152     -0.008531     -0.000637
     -1.71555      1.12074      7.34427         0.024763     -0.023420     -0.021479
     -1.04197      1.89662      4.89506         0.007083      0.000051      0.000414
     -0.78607      3.52122      6.96731         0.015249      0.001838     -0.001691
     -0.73892     -1.33811      7.78513         0.005524      0.005389      0.001938
     -0.52661     -1.04460     11.90049        -0.002774     -0.002444      0.000544
     -4.49076      1.91549      9.65148        -0.314849     -0.235541      0.016254
      0.72493     -3.49394      7.69404        -0.008167     -0.005863      0.042885
      0.84547      5.57086      6.65888        -0.005701      0.005688      0.003656
      0.77354      1.09949      3.08014         0.005511     -0.025070      0.079489
      0.88057     -1.86713      9.83232         0.003593      0.002678     -0.002118
      0.88032      1.42522      6.68814         0.008769     -0.023296     -0.066233
      1.47764     -4.92093      9.80448        -0.008209     -0.010409      0.004737
      1.92766     -1.14751      7.53208        -0.000678      0.009234      0.000287
      1.93951     -0.54529      4.84923        -0.145761     -0.454979     -0.027580
     -2.09059      1.05545     12.22681        -0.005564     -0.018507      0.026189
     -5.85302     -1.32862      7.24018        -0.000929     -0.004892     -0.001260
     -1.74898      5.95580      7.16779         0.014791      0.010675     -0.016237
      3.38329      1.19753      3.39041        -0.025380     -0.057148      0.134228
      3.69426      0.89607      6.60769        -0.016834     -0.012592     -0.065822
      4.54238      3.39098      6.99038        -0.007283     -0.006579     -0.001595
     -4.60337     -1.83977      8.14794         0.000419      0.006057     -0.003043
     -1.87285     -0.24982      8.20129        -0.004947     -0.002358      0.000794
     -1.86753     -0.30526     11.36240         0.001497      0.006721     -0.006920
     -0.66315      5.03027      6.38466         0.017852     -0.020906     -0.023659
     -0.60749      1.96218      6.47282        -0.027624      0.011687      0.006382
     -0.56861      1.96904      3.34205        -0.036823      0.020941      0.004616
      0.73025     -1.93651      8.22368        -0.014734     -0.019132     -0.007376
      0.75632     -1.94217     11.43879        -0.003686      0.001917     -0.003731
      0.88302     -4.99665      8.30366         0.022730      0.010625      0.001073
      2.09067      0.23375      3.38832        -0.004505     -0.013996     -0.197419
      4.92874      1.87867      6.46489         0.011902      0.012016     -0.005715
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.37835255 eV

  ML energy  without entropy=     -319.37835255  ML energy(sigma->0) =     -319.37835255

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.14692261 E(eV): -.31937835E+03


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




--------------------------------------- Ionic step       82  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12828   -13.86750   -13.09607     1.32537    -0.77153    -0.24403
  in kB     -28.13406   -27.61474   -26.07858     2.63925    -1.53637    -0.48594
  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.   -28.134     -27.614     -26.079       2.639      -1.536      -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)
 -----------------------------------------------------------------------------------
      2.12503      0.22942      6.51418         0.003660      0.026240      0.192404
      0.31838     -4.19462      4.76474        -0.067414     -0.365848     -0.086649
      1.26458     -2.24469      4.80837         0.493672      1.184266      0.026222
      0.26431     -1.98310      5.15955         0.033939     -0.004704     -0.007788
      1.43501     -2.43135      3.75038         0.007059      0.023255      0.033938
      1.95718     -2.66119      5.53556         0.004937      0.043932     -0.020933
     -5.02619     -1.76504      9.71715        -0.004194     -0.004642     -0.000233
     -4.20384     -3.37895      7.78913         0.004212     -0.005868      0.003667
     -3.33693     -0.86691      7.87129         0.008516     -0.020979     -0.009905
     -1.75516      0.13022      9.79161         0.016795     -0.027214     -0.000347
     -1.74410      1.34445      2.42583        -0.002175     -0.008636     -0.000650
     -1.71553      1.12072      7.34426         0.025045     -0.023698     -0.021719
     -1.04197      1.89662      4.89506         0.007139      0.000065      0.000416
     -0.78606      3.52123      6.96731         0.015422      0.001835     -0.001703
     -0.73891     -1.33810      7.78513         0.005592      0.005430      0.001936
     -0.52661     -1.04460     11.90050        -0.002797     -0.002479      0.000553
     -4.49102      1.91529      9.65150        -0.317214     -0.237143      0.016434
      0.72492     -3.49395      7.69407        -0.008290     -0.005960      0.043408
      0.84546      5.57086      6.65888        -0.005772      0.005776      0.003696
      0.77354      1.09947      3.08021         0.005561     -0.025316      0.080390
      0.88057     -1.86713      9.83232         0.003634      0.002712     -0.002146
      0.88033      1.42520      6.68808         0.008859     -0.023549     -0.067015
      1.47763     -4.92094      9.80448        -0.008293     -0.010527      0.004797
      1.92766     -1.14750      7.53208        -0.000689      0.009289      0.000295
      1.93939     -0.54567      4.84921        -0.147272     -0.459513     -0.027915
     -2.09059      1.05543     12.22684        -0.005632     -0.018733      0.026492
     -5.85302     -1.32862      7.24017        -0.000940     -0.004939     -0.001268
     -1.74897      5.95581      7.16777         0.014964      0.010766     -0.016472
      3.38327      1.19749      3.39052        -0.025625     -0.057782      0.135688
      3.69425      0.89606      6.60764        -0.017009     -0.012724     -0.066584
      4.54237      3.39097      6.99038        -0.007369     -0.006655     -0.001617
     -4.60337     -1.83976      8.14794         0.000413      0.006100     -0.003085
     -1.87285     -0.24982      8.20130        -0.004978     -0.002457      0.000787
     -1.86753     -0.30525     11.36240         0.001547      0.006736     -0.006970
     -0.66314      5.03026      6.38465         0.018077     -0.021182     -0.023936
     -0.60750      1.96218      6.47283        -0.027903      0.011816      0.006415
     -0.56863      1.96905      3.34205        -0.037254      0.021181      0.004670
      0.73025     -1.93652      8.22368        -0.014907     -0.019349     -0.007465
      0.75632     -1.94217     11.43879        -0.003729      0.001928     -0.003779
      0.88303     -4.99665      8.30366         0.022975      0.010688      0.001162
      2.09067      0.23375      3.38823        -0.004582     -0.014248     -0.199406
      4.92875      1.87868      6.46489         0.012020      0.012134     -0.005784
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.38075013 eV

  ML energy  without entropy=     -319.38075013  ML energy(sigma->0) =     -319.38075013

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.14853881 E(eV): -.31938075E+03


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




--------------------------------------- Ionic step       83  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12708   -13.86839   -13.09291     1.32454    -0.76889    -0.24338
  in kB     -28.13165   -27.61652   -26.07229     2.63760    -1.53111    -0.48465
  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.   -28.132     -27.616     -26.072       2.638      -1.531      -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)
 -----------------------------------------------------------------------------------
      2.12503      0.22943      6.51428         0.003688      0.026416      0.194348
      0.31831     -4.19502      4.76464        -0.068076     -0.368054     -0.087606
      1.26512     -2.24338      4.80840         0.497663      1.194244      0.026504
      0.26446     -1.98313      5.15952         0.034550     -0.004669     -0.007883
      1.43504     -2.43125      3.75053         0.007061      0.023586      0.034520
      1.95720     -2.66100      5.53547         0.004839      0.044477     -0.021280
     -5.02620     -1.76504      9.71715        -0.004223     -0.004656     -0.000240
     -4.20384     -3.37895      7.78913         0.004268     -0.005933      0.003702
     -3.33692     -0.86693      7.87128         0.008596     -0.021181     -0.010001
     -1.75514      0.13020      9.79161         0.017030     -0.027576     -0.000352
     -1.74410      1.34444      2.42583        -0.002199     -0.008741     -0.000663
     -1.71551      1.12070      7.34424         0.025327     -0.023976     -0.021957
     -1.04196      1.89662      4.89506         0.007195      0.000079      0.000419
     -0.78605      3.52123      6.96731         0.015595      0.001832     -0.001715
     -0.73891     -1.33810      7.78513         0.005660      0.005470      0.001933
     -0.52661     -1.04460     11.90050        -0.002820     -0.002513      0.000561
     -4.49129      1.91510      9.65151        -0.319545     -0.238717      0.016614
      0.72491     -3.49395      7.69411        -0.008413     -0.006058      0.043929
      0.84546      5.57087      6.65888        -0.005843      0.005864      0.003735
      0.77355      1.09945      3.08028         0.005610     -0.025559      0.081286
      0.88058     -1.86712      9.83232         0.003675      0.002746     -0.002175
      0.88034      1.42518      6.68803         0.008949     -0.023800     -0.067793
      1.47763     -4.92094      9.80449        -0.008375     -0.010645      0.004857
      1.92765     -1.14749      7.53208        -0.000699      0.009342      0.000305
      1.93927     -0.54605      4.84919        -0.148771     -0.464001     -0.028252
     -2.09060      1.05542     12.22686        -0.005701     -0.018958      0.026793
     -5.85302     -1.32863      7.24017        -0.000951     -0.004986     -0.001276
     -1.74895      5.95582      7.16776         0.015137      0.010856     -0.016708
      3.38324      1.19744      3.39063        -0.025868     -0.058413      0.137140
      3.69423      0.89605      6.60758        -0.017183     -0.012855     -0.067343
      4.54236      3.39097      6.99038        -0.007454     -0.006732     -0.001638
     -4.60337     -1.83976      8.14793         0.000407      0.006141     -0.003127
     -1.87286     -0.24982      8.20130        -0.005009     -0.002558      0.000779
     -1.86753     -0.30525     11.36240         0.001597      0.006750     -0.007019
     -0.66313      5.03025      6.38463         0.018301     -0.021458     -0.024213
     -0.60751      1.96219      6.47283        -0.028181      0.011945      0.006446
     -0.56865      1.96906      3.34205        -0.037684      0.021421      0.004724
      0.73024     -1.93653      8.22368        -0.015080     -0.019566     -0.007554
      0.75632     -1.94217     11.43879        -0.003772      0.001939     -0.003827
      0.88304     -4.99664      8.30366         0.023219      0.010749      0.001253
      2.09067      0.23374      3.38813        -0.004658     -0.014502     -0.201374
      4.92875      1.87868      6.46489         0.012137      0.012251     -0.005854
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.38316040 eV

  ML energy  without entropy=     -319.38316040  ML energy(sigma->0) =     -319.38316040

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.15015009 E(eV): -.31938316E+03


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




--------------------------------------- Ionic step       84  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12591   -13.86932   -13.08977     1.32365    -0.76626    -0.24274
  in kB     -28.12934   -27.61837   -26.06604     2.63582    -1.52587    -0.48338
  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.   -28.129     -27.618     -26.066       2.636      -1.526      -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)
 -----------------------------------------------------------------------------------
      2.12503      0.22945      6.51437         0.003716      0.026587      0.196277
      0.31823     -4.19542      4.76455        -0.068736     -0.370213     -0.088558
      1.26566     -2.24208      4.80843         0.501601      1.204099      0.026783
      0.26461     -1.98315      5.15948         0.035163     -0.004630     -0.007977
      1.43507     -2.43115      3.75068         0.007063      0.023919      0.035102
      1.95722     -2.66081      5.53537         0.004740      0.045023     -0.021627
     -5.02620     -1.76504      9.71715        -0.004252     -0.004669     -0.000247
     -4.20383     -3.37896      7.78913         0.004325     -0.005998      0.003737
     -3.33691     -0.86694      7.87127         0.008676     -0.021381     -0.010096
     -1.75513      0.13018      9.79161         0.017266     -0.027937     -0.000356
     -1.74410      1.34443      2.42583        -0.002222     -0.008846     -0.000676
     -1.71549      1.12068      7.34422         0.025607     -0.024252     -0.022194
     -1.04195      1.89662      4.89506         0.007249      0.000094      0.000421
     -0.78604      3.52123      6.96731         0.015768      0.001828     -0.001727
     -0.73890     -1.33810      7.78513         0.005728      0.005509      0.001929
     -0.52661     -1.04461     11.90050        -0.002843     -0.002548      0.000570
     -4.49155      1.91490      9.65152        -0.321842     -0.240264      0.016793
      0.72491     -3.49396      7.69414        -0.008536     -0.006156      0.044449
      0.84545      5.57087      6.65889        -0.005914      0.005952      0.003774
      0.77355      1.09942      3.08034         0.005658     -0.025800      0.082178
      0.88058     -1.86712      9.83232         0.003715      0.002780     -0.002204
      0.88034      1.42516      6.68797         0.009037     -0.024049     -0.068569
      1.47762     -4.92095      9.80449        -0.008457     -0.010762      0.004918
      1.92765     -1.14748      7.53208        -0.000709      0.009395      0.000315
      1.93915     -0.54643      4.84917        -0.150258     -0.468445     -0.028588
     -2.09060      1.05540     12.22688        -0.005769     -0.019183      0.027094
     -5.85303     -1.32863      7.24017        -0.000961     -0.005032     -0.001284
     -1.74894      5.95583      7.16774         0.015309      0.010945     -0.016945
      3.38322      1.19739      3.39075        -0.026108     -0.059040      0.138586
      3.69422      0.89604      6.60753        -0.017354     -0.012985     -0.068099
      4.54236      3.39096      6.99038        -0.007539     -0.006807     -0.001659
     -4.60337     -1.83976      8.14793         0.000401      0.006182     -0.003170
     -1.87286     -0.24982      8.20130        -0.005039     -0.002660      0.000770
     -1.86753     -0.30525     11.36239         0.001647      0.006763     -0.007067
     -0.66313      5.03024      6.38462         0.018526     -0.021734     -0.024489
     -0.60753      1.96220      6.47283        -0.028456      0.012072      0.006477
     -0.56867      1.96907      3.34205        -0.038111      0.021659      0.004778
      0.73023     -1.93654      8.22367        -0.015252     -0.019781     -0.007642
      0.75632     -1.94217     11.43879        -0.003815      0.001950     -0.003875
      0.88305     -4.99664      8.30366         0.023461      0.010808      0.001345
      2.09067      0.23373      3.38804        -0.004735     -0.014757     -0.203324
      4.92876      1.87869      6.46488         0.012252      0.012367     -0.005923
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.38558313 eV

  ML energy  without entropy=     -319.38558313  ML energy(sigma->0) =     -319.38558313

      MLFF:  cpu time      0.0099: real time      0.0152
     LOOP+:  cpu time      0.0099: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.15175655 E(eV): -.31938558E+03


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




--------------------------------------- Ionic step       85  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12479   -13.87029   -13.08665     1.32269    -0.76364    -0.24211
  in kB     -28.12709   -27.62031   -26.05982     2.63392    -1.52065    -0.48212
  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.   -28.127     -27.620     -26.060       2.634      -1.521      -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)
 -----------------------------------------------------------------------------------
      2.12503      0.22946      6.51447         0.003743      0.026755      0.198192
      0.31816     -4.19582      4.76445        -0.069393     -0.372326     -0.089505
      1.26620     -2.24079      4.80846         0.505487      1.213829      0.027059
      0.26476     -1.98317      5.15945         0.035777     -0.004587     -0.008071
      1.43510     -2.43105      3.75083         0.007065      0.024254      0.035685
      1.95724     -2.66061      5.53528         0.004640      0.045570     -0.021974
     -5.02620     -1.76505      9.71715        -0.004281     -0.004681     -0.000255
     -4.20383     -3.37896      7.78913         0.004382     -0.006062      0.003771
     -3.33690     -0.86696      7.87126         0.008756     -0.021579     -0.010190
     -1.75512      0.13015      9.79161         0.017501     -0.028298     -0.000361
     -1.74410      1.34443      2.42583        -0.002245     -0.008950     -0.000689
     -1.71547      1.12066      7.34420         0.025886     -0.024528     -0.022430
     -1.04195      1.89662      4.89506         0.007303      0.000109      0.000423
     -0.78602      3.52123      6.96731         0.015940      0.001823     -0.001739
     -0.73890     -1.33809      7.78514         0.005796      0.005547      0.001925
     -0.52662     -1.04461     11.90050        -0.002865     -0.002583      0.000579
     -4.49181      1.91471      9.65154        -0.324106     -0.241784      0.016972
      0.72490     -3.49396      7.69418        -0.008659     -0.006255      0.044968
      0.84545      5.57088      6.65889        -0.005984      0.006041      0.003812
      0.77356      1.09940      3.08041         0.005706     -0.026039      0.083066
      0.88058     -1.86712      9.83231         0.003756      0.002815     -0.002233
      0.88035      1.42514      6.68792         0.009125     -0.024296     -0.069342
      1.47761     -4.92096      9.80450        -0.008538     -0.010879      0.004978
      1.92765     -1.14748      7.53208        -0.000719      0.009446      0.000327
      1.93902     -0.54681      4.84914        -0.151733     -0.472843     -0.028925
     -2.09061      1.05539     12.22690        -0.005838     -0.019407      0.027393
     -5.85303     -1.32863      7.24017        -0.000972     -0.005078     -0.001292
     -1.74893      5.95584      7.16773         0.015481      0.011032     -0.017183
      3.38320      1.19734      3.39086        -0.026345     -0.059664      0.140024
      3.69421      0.89603      6.60747        -0.017525     -0.013114     -0.068851
      4.54235      3.39095      6.99037        -0.007624     -0.006883     -0.001680
     -4.60337     -1.83975      8.14793         0.000394      0.006222     -0.003212
     -1.87286     -0.24983      8.20130        -0.005068     -0.002763      0.000762
     -1.86753     -0.30524     11.36239         0.001699      0.006774     -0.007115
     -0.66312      5.03023      6.38461         0.018750     -0.022009     -0.024764
     -0.60754      1.96220      6.47284        -0.028729      0.012199      0.006506
     -0.56868      1.96908      3.34206        -0.038537      0.021896      0.004831
      0.73023     -1.93655      8.22367        -0.015423     -0.019996     -0.007730
      0.75632     -1.94217     11.43878        -0.003858      0.001960     -0.003923
      0.88306     -4.99663      8.30366         0.023701      0.010865      0.001438
      2.09067      0.23373      3.38794        -0.004812     -0.015013     -0.205256
      4.92876      1.87870      6.46488         0.012367      0.012482     -0.005992
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.38801816 eV

  ML energy  without entropy=     -319.38801816  ML energy(sigma->0) =     -319.38801816

      MLFF:  cpu time      0.0098: real time      0.0154
     LOOP+:  cpu time      0.0098: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.15335833 E(eV): -.31938802E+03


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




--------------------------------------- Ionic step       86  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12370   -13.87130   -13.08355     1.32168    -0.76103    -0.24149
  in kB     -28.12493   -27.62232   -26.05364     2.63190    -1.51546    -0.48088
  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.   -28.125     -27.622     -26.054       2.632      -1.515      -0.481
  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)
 -----------------------------------------------------------------------------------
      2.12504      0.22947      6.51456         0.003770      0.026918      0.200091
      0.31808     -4.19622      4.76436        -0.070048     -0.374393     -0.090447
      1.26674     -2.23949      4.80849         0.509321      1.223436      0.027333
      0.26491     -1.98319      5.15941         0.036394     -0.004539     -0.008166
      1.43513     -2.43094      3.75098         0.007067      0.024591      0.036267
      1.95726     -2.66042      5.53519         0.004539      0.046118     -0.022321
     -5.02621     -1.76505      9.71715        -0.004310     -0.004693     -0.000262
     -4.20382     -3.37897      7.78914         0.004439     -0.006127      0.003805
     -3.33690     -0.86698      7.87125         0.008835     -0.021776     -0.010284
     -1.75510      0.13013      9.79161         0.017737     -0.028659     -0.000365
     -1.74410      1.34442      2.42583        -0.002269     -0.009054     -0.000702
     -1.71544      1.12064      7.34418         0.026164     -0.024804     -0.022665
     -1.04194      1.89662      4.89506         0.007356      0.000124      0.000426
     -0.78601      3.52123      6.96731         0.016112      0.001818     -0.001751
     -0.73889     -1.33809      7.78514         0.005864      0.005585      0.001921
     -0.52662     -1.04461     11.90050        -0.002887     -0.002617      0.000588
     -4.49207      1.91452      9.65155        -0.326337     -0.243278      0.017151
      0.72489     -3.49397      7.69422        -0.008783     -0.006354      0.045486
      0.84544      5.57088      6.65889        -0.006054      0.006129      0.003850
      0.77356      1.09938      3.08048         0.005752     -0.026275      0.083950
      0.88058     -1.86712      9.83231         0.003796      0.002849     -0.002262
      0.88036      1.42512      6.68786         0.009211     -0.024541     -0.070112
      1.47761     -4.92097      9.80450        -0.008618     -0.010996      0.005038
      1.92765     -1.14747      7.53208        -0.000729      0.009497      0.000340
      1.93890     -0.54719      4.84912        -0.153195     -0.477195     -0.029262
     -2.09061      1.05537     12.22692        -0.005907     -0.019631      0.027690
     -5.85303     -1.32864      7.24017        -0.000982     -0.005124     -0.001299
     -1.74892      5.95585      7.16772         0.015653      0.011119     -0.017422
      3.38318      1.19730      3.39097        -0.026579     -0.060285      0.141455
      3.69419      0.89602      6.60742        -0.017693     -0.013242     -0.069601
      4.54234      3.39095      6.99037        -0.007709     -0.006958     -0.001701
     -4.60337     -1.83975      8.14793         0.000388      0.006261     -0.003254
     -1.87286     -0.24983      8.20130        -0.005097     -0.002867      0.000753
     -1.86753     -0.30524     11.36239         0.001751      0.006784     -0.007162
     -0.66311      5.03022      6.38460         0.018974     -0.022285     -0.025038
     -0.60755      1.96221      6.47284        -0.029001      0.012325      0.006534
     -0.56870      1.96909      3.34206        -0.038962      0.022132      0.004885
      0.73022     -1.93656      8.22367        -0.015594     -0.020210     -0.007817
      0.75632     -1.94216     11.43878        -0.003901      0.001971     -0.003971
      0.88307     -4.99663      8.30366         0.023939      0.010920      0.001533
      2.09066      0.23372      3.38785        -0.004889     -0.015271     -0.207171
      4.92877      1.87870      6.46488         0.012481      0.012596     -0.006061
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.39046530 eV

  ML energy  without entropy=     -319.39046530  ML energy(sigma->0) =     -319.39046530

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.15495554 E(eV): -.31939047E+03


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




--------------------------------------- Ionic step       87  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12265   -13.87234   -13.08046     1.32061    -0.75843    -0.24087
  in kB     -28.12284   -27.62439   -26.04749     2.62977    -1.51029    -0.47965
  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.   -28.123     -27.624     -26.047       2.630      -1.510      -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)
 -----------------------------------------------------------------------------------
      2.12504      0.22948      6.51465         0.003796      0.027078      0.201976
      0.31801     -4.19661      4.76426        -0.070700     -0.376414     -0.091385
      1.26728     -2.23821      4.80852         0.513104      1.232921      0.027603
      0.26507     -1.98321      5.15938         0.037012     -0.004486     -0.008260
      1.43516     -2.43084      3.75114         0.007069      0.024930      0.036850
      1.95728     -2.66023      5.53509         0.004437      0.046667     -0.022668
     -5.02621     -1.76505      9.71715        -0.004338     -0.004704     -0.000270
     -4.20382     -3.37897      7.78914         0.004496     -0.006191      0.003840
     -3.33689     -0.86700      7.87125         0.008913     -0.021971     -0.010376
     -1.75509      0.13011      9.79161         0.017973     -0.029020     -0.000370
     -1.74411      1.34441      2.42583        -0.002292     -0.009158     -0.000714
     -1.71542      1.12062      7.34417         0.026441     -0.025078     -0.022898
     -1.04194      1.89662      4.89506         0.007408      0.000140      0.000428
     -0.78600      3.52123      6.96731         0.016283      0.001813     -0.001763
     -0.73889     -1.33808      7.78514         0.005932      0.005622      0.001916
     -0.52662     -1.04461     11.90050        -0.002908     -0.002652      0.000598
     -4.49232      1.91432      9.65156        -0.328536     -0.244745      0.017329
      0.72489     -3.49397      7.69425        -0.008906     -0.006453      0.046002
      0.84544      5.57089      6.65890        -0.006124      0.006217      0.003888
      0.77357      1.09936      3.08054         0.005798     -0.026508      0.084829
      0.88059     -1.86712      9.83231         0.003837      0.002883     -0.002290
      0.88037      1.42510      6.68781         0.009297     -0.024785     -0.070879
      1.47760     -4.92098      9.80450        -0.008698     -0.011112      0.005098
      1.92765     -1.14746      7.53208        -0.000738      0.009546      0.000355
      1.93878     -0.54757      4.84910        -0.154644     -0.481502     -0.029600
     -2.09062      1.05536     12.22695        -0.005975     -0.019854      0.027987
     -5.85303     -1.32864      7.24017        -0.000993     -0.005169     -0.001307
     -1.74891      5.95586      7.16770         0.015823      0.011205     -0.017663
      3.38316      1.19725      3.39108        -0.026811     -0.060902      0.142879
      3.69418      0.89601      6.60736        -0.017860     -0.013369     -0.070348
      4.54234      3.39094      6.99037        -0.007794     -0.007033     -0.001722
     -4.60337     -1.83975      8.14793         0.000382      0.006299     -0.003297
     -1.87287     -0.24983      8.20130        -0.005124     -0.002973      0.000743
     -1.86753     -0.30524     11.36238         0.001803      0.006792     -0.007208
     -0.66310      5.03021      6.38459         0.019198     -0.022560     -0.025312
     -0.60757      1.96221      6.47284        -0.029270      0.012450      0.006561
     -0.56872      1.96910      3.34206        -0.039385      0.022367      0.004940
      0.73021     -1.93657      8.22366        -0.015764     -0.020423     -0.007904
      0.75631     -1.94216     11.43878        -0.003943      0.001981     -0.004019
      0.88308     -4.99662      8.30366         0.024176      0.010973      0.001630
      2.09066      0.23371      3.38776        -0.004966     -0.015530     -0.209067
      4.92878      1.87871      6.46487         0.012594      0.012710     -0.006130
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.39292438 eV

  ML energy  without entropy=     -319.39292438  ML energy(sigma->0) =     -319.39292438

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.15654831 E(eV): -.31939292E+03


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




--------------------------------------- Ionic step       88  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12164   -13.87342   -13.07738     1.31948    -0.75585    -0.24026
  in kB     -28.12082   -27.62654   -26.04136     2.62752    -1.50514    -0.47845
  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.   -28.121     -27.626     -26.041       2.628      -1.505      -0.478
  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)
 -----------------------------------------------------------------------------------
      2.12504      0.22950      6.51475         0.003822      0.027235      0.203846
      0.31794     -4.19700      4.76417        -0.071351     -0.378392     -0.092318
      1.26781     -2.23692      4.80854         0.516835      1.242284      0.027870
      0.26522     -1.98322      5.15935         0.037632     -0.004429     -0.008354
      1.43519     -2.43074      3.75129         0.007071      0.025271      0.037433
      1.95730     -2.66003      5.53500         0.004335      0.047218     -0.023014
     -5.02621     -1.76506      9.71714        -0.004366     -0.004714     -0.000279
     -4.20382     -3.37898      7.78914         0.004553     -0.006256      0.003874
     -3.33688     -0.86701      7.87124         0.008990     -0.022165     -0.010468
     -1.75507      0.13009      9.79161         0.018208     -0.029380     -0.000375
     -1.74411      1.34440      2.42583        -0.002316     -0.009262     -0.000727
     -1.71540      1.12060      7.34415         0.026717     -0.025352     -0.023131
     -1.04193      1.89662      4.89507         0.007459      0.000157      0.000430
     -0.78598      3.52124      6.96730         0.016454      0.001806     -0.001775
     -0.73888     -1.33808      7.78514         0.005999      0.005658      0.001910
     -0.52662     -1.04461     11.90050        -0.002930     -0.002686      0.000607
     -4.49258      1.91413      9.65158        -0.330702     -0.246187      0.017508
      0.72488     -3.49398      7.69429        -0.009030     -0.006552      0.046517
      0.84543      5.57089      6.65890        -0.006194      0.006306      0.003926
      0.77357      1.09934      3.08061         0.005842     -0.026739      0.085705
      0.88059     -1.86711      9.83231         0.003877      0.002917     -0.002319
      0.88037      1.42508      6.68775         0.009382     -0.025027     -0.071643
      1.47759     -4.92099      9.80451        -0.008776     -0.011228      0.005158
      1.92765     -1.14745      7.53208        -0.000747      0.009594      0.000371
      1.93866     -0.54794      4.84907        -0.156081     -0.485763     -0.029938
     -2.09062      1.05534     12.22697        -0.006044     -0.020077      0.028282
     -5.85303     -1.32865      7.24017        -0.001003     -0.005214     -0.001315
     -1.74889      5.95586      7.16769         0.015994      0.011289     -0.017905
      3.38314      1.19720      3.39119        -0.027041     -0.061516      0.144296
      3.69416      0.89600      6.60731        -0.018026     -0.013495     -0.071092
      4.54233      3.39094      6.99037        -0.007879     -0.007108     -0.001743
     -4.60337     -1.83975      8.14793         0.000375      0.006336     -0.003339
     -1.87287     -0.24983      8.20130        -0.005151     -0.003080      0.000733
     -1.86753     -0.30523     11.36238         0.001856      0.006799     -0.007254
     -0.66309      5.03020      6.38458         0.019421     -0.022835     -0.025586
     -0.60758      1.96222      6.47284        -0.029537      0.012574      0.006587
     -0.56874      1.96911      3.34206        -0.039806      0.022601      0.004994
      0.73021     -1.93658      8.22366        -0.015934     -0.020635     -0.007990
      0.75631     -1.94216     11.43878        -0.003986      0.001990     -0.004067
      0.88309     -4.99662      8.30366         0.024411      0.011024      0.001728
      2.09066      0.23371      3.38767        -0.005043     -0.015791     -0.210946
      4.92878      1.87871      6.46487         0.012707      0.012822     -0.006199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.39539520 eV

  ML energy  without entropy=     -319.39539520  ML energy(sigma->0) =     -319.39539520

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.15813673 E(eV): -.31939540E+03


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




--------------------------------------- Ionic step       89  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.12066   -13.87453   -13.07432     1.31829    -0.75327    -0.23967
  in kB     -28.11887   -27.62874   -26.03527     2.62516    -1.50002    -0.47725
  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.   -28.119     -27.628     -26.035       2.625      -1.500      -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)
 -----------------------------------------------------------------------------------
      2.12504      0.22951      6.51484         0.003848      0.027387      0.205702
      0.31786     -4.19739      4.76407        -0.071999     -0.380325     -0.093247
      1.26835     -2.23564      4.80857         0.520515      1.251525      0.028134
      0.26537     -1.98324      5.15931         0.038254     -0.004368     -0.008448
      1.43522     -2.43063      3.75144         0.007074      0.025615      0.038015
      1.95732     -2.65984      5.53490         0.004232      0.047769     -0.023359
     -5.02622     -1.76506      9.71714        -0.004394     -0.004724     -0.000287
     -4.20381     -3.37898      7.78915         0.004611     -0.006320      0.003908
     -3.33688     -0.86703      7.87123         0.009068     -0.022357     -0.010559
     -1.75506      0.13006      9.79161         0.018444     -0.029740     -0.000379
     -1.74411      1.34440      2.42583        -0.002339     -0.009365     -0.000739
     -1.71538      1.12058      7.34413         0.026991     -0.025625     -0.023362
     -1.04193      1.89662      4.89507         0.007509      0.000173      0.000433
     -0.78597      3.52124      6.96730         0.016625      0.001800     -0.001787
     -0.73888     -1.33807      7.78514         0.006067      0.005694      0.001904
     -0.52662     -1.04462     11.90050        -0.002951     -0.002721      0.000617
     -4.49284      1.91394      9.65159        -0.332838     -0.247603      0.017686
      0.72487     -3.49398      7.69432        -0.009154     -0.006652      0.047031
      0.84543      5.57090      6.65890        -0.006263      0.006394      0.003963
      0.77358      1.09932      3.08067         0.005886     -0.026968      0.086577
      0.88059     -1.86711      9.83231         0.003917      0.002952     -0.002348
      0.88038      1.42506      6.68770         0.009466     -0.025267     -0.072405
      1.47759     -4.92100      9.80451        -0.008854     -0.011343      0.005218
      1.92765     -1.14745      7.53208        -0.000756      0.009641      0.000388
      1.93854     -0.54832      4.84905        -0.157505     -0.489977     -0.030276
     -2.09062      1.05532     12.22699        -0.006112     -0.020300      0.028577
     -5.85303     -1.32865      7.24017        -0.001013     -0.005259     -0.001322
     -1.74888      5.95587      7.16768         0.016164      0.011373     -0.018148
      3.38312      1.19715      3.39131        -0.027267     -0.062126      0.145706
      3.69415      0.89598      6.60725        -0.018189     -0.013621     -0.071832
      4.54233      3.39093      6.99037        -0.007963     -0.007182     -0.001764
     -4.60337     -1.83974      8.14793         0.000368      0.006373     -0.003382
     -1.87287     -0.24983      8.20130        -0.005177     -0.003188      0.000723
     -1.86753     -0.30523     11.36238         0.001910      0.006804     -0.007299
     -0.66308      5.03019      6.38457         0.019645     -0.023110     -0.025858
     -0.60759      1.96222      6.47285        -0.029803      0.012698      0.006612
     -0.56875      1.96912      3.34206        -0.040225      0.022833      0.005048
      0.73020     -1.93659      8.22366        -0.016104     -0.020846     -0.008075
      0.75631     -1.94216     11.43878        -0.004028      0.002000     -0.004115
      0.88311     -4.99661      8.30367         0.024644      0.011074      0.001827
      2.09066      0.23370      3.38757        -0.005121     -0.016053     -0.212806
      4.92879      1.87872      6.46487         0.012818      0.012933     -0.006268
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.39787761 eV

  ML energy  without entropy=     -319.39787761  ML energy(sigma->0) =     -319.39787761

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.15972093 E(eV): -.31939788E+03


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




--------------------------------------- Ionic step       90  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11972   -13.87566   -13.07127     1.31706    -0.75071    -0.23908
  in kB     -28.11700   -27.63101   -26.02920     2.62269    -1.49492    -0.47608
  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.   -28.117     -27.630     -26.029       2.623      -1.495      -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)
 -----------------------------------------------------------------------------------
      2.12504      0.22952      6.51493         0.003873      0.027536      0.207543
      0.31779     -4.19778      4.76398        -0.072645     -0.382215     -0.094171
      1.26888     -2.23436      4.80860         0.524145      1.260646      0.028396
      0.26553     -1.98326      5.15928         0.038877     -0.004301     -0.008542
      1.43525     -2.43053      3.75160         0.007076      0.025960      0.038597
      1.95734     -2.65964      5.53481         0.004129      0.048322     -0.023704
     -5.02622     -1.76507      9.71714        -0.004421     -0.004732     -0.000296
     -4.20381     -3.37899      7.78915         0.004668     -0.006384      0.003941
     -3.33687     -0.86705      7.87122         0.009144     -0.022548     -0.010649
     -1.75505      0.13004      9.79161         0.018680     -0.030100     -0.000384
     -1.74411      1.34439      2.42583        -0.002363     -0.009468     -0.000752
     -1.71536      1.12056      7.34411         0.027265     -0.025897     -0.023593
     -1.04192      1.89662      4.89507         0.007559      0.000191      0.000435
     -0.78596      3.52124      6.96730         0.016795      0.001792     -0.001798
     -0.73887     -1.33807      7.78514         0.006134      0.005729      0.001897
     -0.52663     -1.04462     11.90050        -0.002971     -0.002756      0.000626
     -4.49309      1.91375      9.65161        -0.334942     -0.248995      0.017864
      0.72487     -3.49399      7.69436        -0.009279     -0.006752      0.047543
      0.84542      5.57090      6.65890        -0.006332      0.006483      0.003999
      0.77358      1.09930      3.08074         0.005928     -0.027194      0.087445
      0.88060     -1.86711      9.83231         0.003957      0.002986     -0.002376
      0.88039      1.42504      6.68764         0.009549     -0.025505     -0.073163
      1.47758     -4.92100      9.80452        -0.008930     -0.011458      0.005278
      1.92765     -1.14744      7.53208        -0.000765      0.009687      0.000407
      1.93842     -0.54869      4.84903        -0.158916     -0.494145     -0.030615
     -2.09063      1.05531     12.22701        -0.006181     -0.020522      0.028870
     -5.85303     -1.32865      7.24017        -0.001023     -0.005303     -0.001329
     -1.74887      5.95588      7.16766         0.016333      0.011456     -0.018393
      3.38310      1.19710      3.39142        -0.027491     -0.062733      0.147109
      3.69414      0.89597      6.60720        -0.018351     -0.013745     -0.072570
      4.54232      3.39093      6.99037        -0.008047     -0.007256     -0.001785
     -4.60337     -1.83974      8.14792         0.000362      0.006408     -0.003424
     -1.87287     -0.24983      8.20130        -0.005202     -0.003297      0.000712
     -1.86752     -0.30523     11.36237         0.001964      0.006809     -0.007343
     -0.66307      5.03018      6.38456         0.019868     -0.023384     -0.026130
     -0.60761      1.96223      6.47285        -0.030066      0.012820      0.006636
     -0.56877      1.96913      3.34207        -0.040643      0.023065      0.005102
      0.73019     -1.93660      8.22365        -0.016273     -0.021056     -0.008160
      0.75631     -1.94216     11.43877        -0.004070      0.002009     -0.004162
      0.88312     -4.99661      8.30367         0.024876      0.011121      0.001928
      2.09065      0.23369      3.38748        -0.005198     -0.016316     -0.214650
      4.92879      1.87872      6.46487         0.012929      0.013044     -0.006337
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.40037141 eV

  ML energy  without entropy=     -319.40037141  ML energy(sigma->0) =     -319.40037141

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.16130101 E(eV): -.31940037E+03


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




--------------------------------------- Ionic step       91  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11881   -13.87683   -13.06824     1.31576    -0.74816    -0.23849
  in kB     -28.11519   -27.63332   -26.02316     2.62012    -1.48984    -0.47492
  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.   -28.115     -27.633     -26.023       2.620      -1.490      -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)
 -----------------------------------------------------------------------------------
      2.12504      0.22953      6.51503         0.003897      0.027681      0.209370
      0.31772     -4.19817      4.76388        -0.073290     -0.384062     -0.095091
      1.26941     -2.23309      4.80863         0.527724      1.269646      0.028654
      0.26569     -1.98328      5.15924         0.039502     -0.004230     -0.008636
      1.43528     -2.43042      3.75175         0.007079      0.026307      0.039179
      1.95735     -2.65945      5.53471         0.004025      0.048876     -0.024049
     -5.02622     -1.76507      9.71714        -0.004449     -0.004741     -0.000305
     -4.20381     -3.37899      7.78915         0.004726     -0.006449      0.003975
     -3.33686     -0.86706      7.87121         0.009220     -0.022737     -0.010739
     -1.75503      0.13002      9.79161         0.018916     -0.030459     -0.000389
     -1.74411      1.34438      2.42583        -0.002386     -0.009571     -0.000764
     -1.71534      1.12054      7.34410         0.027537     -0.026169     -0.023822
     -1.04191      1.89662      4.89507         0.007607      0.000208      0.000437
     -0.78595      3.52124      6.96730         0.016965      0.001784     -0.001810
     -0.73887     -1.33806      7.78514         0.006201      0.005764      0.001890
     -0.52663     -1.04462     11.90050        -0.002992     -0.002790      0.000636
     -4.49335      1.91356      9.65162        -0.337015     -0.250361      0.018042
      0.72486     -3.49399      7.69440        -0.009403     -0.006853      0.048055
      0.84542      5.57091      6.65891        -0.006401      0.006572      0.004036
      0.77359      1.09928      3.08081         0.005970     -0.027417      0.088308
      0.88060     -1.86711      9.83230         0.003997      0.003021     -0.002404
      0.88039      1.42502      6.68759         0.009631     -0.025741     -0.073919
      1.47757     -4.92101      9.80452        -0.009006     -0.011573      0.005338
      1.92765     -1.14743      7.53208        -0.000773      0.009732      0.000428
      1.93830     -0.54907      4.84900        -0.160314     -0.498266     -0.030955
     -2.09063      1.05529     12.22703        -0.006250     -0.020743      0.029161
     -5.85303     -1.32866      7.24016        -0.001033     -0.005347     -0.001336
     -1.74886      5.95589      7.16765         0.016502      0.011538     -0.018639
      3.38308      1.19706      3.39153        -0.027712     -0.063337      0.148506
      3.69412      0.89596      6.60714        -0.018512     -0.013868     -0.073305
      4.54231      3.39092      6.99037        -0.008131     -0.007330     -0.001806
     -4.60337     -1.83974      8.14792         0.000355      0.006443     -0.003467
     -1.87288     -0.24983      8.20130        -0.005227     -0.003407      0.000701
     -1.86752     -0.30522     11.36237         0.002019      0.006811     -0.007387
     -0.66307      5.03017      6.38454         0.020091     -0.023659     -0.026402
     -0.60762      1.96223      6.47285        -0.030327      0.012942      0.006658
     -0.56879      1.96914      3.34207        -0.041059      0.023295      0.005157
      0.73018     -1.93661      8.22365        -0.016441     -0.021265     -0.008245
      0.75631     -1.94216     11.43877        -0.004112      0.002017     -0.004210
      0.88313     -4.99660      8.30367         0.025105      0.011166      0.002030
      2.09065      0.23368      3.38739        -0.005276     -0.016581     -0.216475
      4.92880      1.87873      6.46486         0.013038      0.013153     -0.006406
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.40287643 eV

  ML energy  without entropy=     -319.40287643  ML energy(sigma->0) =     -319.40287643

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.16287705 E(eV): -.31940288E+03


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




--------------------------------------- Ionic step       92  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11793   -13.87801   -13.06522     1.31442    -0.74562    -0.23792
  in kB     -28.11344   -27.63569   -26.01715     2.61744    -1.48478    -0.47377
  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.   -28.113     -27.635     -26.017       2.618      -1.485      -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)
 -----------------------------------------------------------------------------------
      2.12505      0.22955      6.51512         0.003922      0.027823      0.211182
      0.31764     -4.19855      4.76379        -0.073932     -0.385867     -0.096007
      1.26994     -2.23182      4.80866         0.531253      1.278526      0.028910
      0.26584     -1.98330      5.15921         0.040128     -0.004154     -0.008730
      1.43531     -2.43032      3.75191         0.007083      0.026657      0.039760
      1.95737     -2.65925      5.53462         0.003921      0.049431     -0.024393
     -5.02623     -1.76507      9.71714        -0.004475     -0.004748     -0.000314
     -4.20380     -3.37900      7.78916         0.004784     -0.006513      0.004009
     -3.33686     -0.86708      7.87121         0.009296     -0.022925     -0.010827
     -1.75502      0.13000      9.79161         0.019152     -0.030818     -0.000394
     -1.74411      1.34438      2.42583        -0.002410     -0.009674     -0.000776
     -1.71532      1.12052      7.34408         0.027808     -0.026440     -0.024050
     -1.04191      1.89662      4.89507         0.007655      0.000226      0.000440
     -0.78593      3.52124      6.96730         0.017135      0.001776     -0.001821
     -0.73887     -1.33806      7.78515         0.006269      0.005798      0.001883
     -0.52663     -1.04462     11.90050        -0.003012     -0.002825      0.000646
     -4.49360      1.91337      9.65163        -0.339058     -0.251704      0.018219
      0.72485     -3.49400      7.69443        -0.009528     -0.006954      0.048565
      0.84541      5.57091      6.65891        -0.006470      0.006660      0.004072
      0.77359      1.09926      3.08087         0.006011     -0.027639      0.089168
      0.88060     -1.86710      9.83230         0.004036      0.003055     -0.002433
      0.88040      1.42501      6.68753         0.009713     -0.025976     -0.074671
      1.47756     -4.92102      9.80452        -0.009081     -0.011687      0.005398
      1.92765     -1.14743      7.53208        -0.000781      0.009775      0.000450
      1.93818     -0.54944      4.84898        -0.161699     -0.502339     -0.031295
     -2.09064      1.05528     12.22706        -0.006319     -0.020965      0.029452
     -5.85303     -1.32866      7.24016        -0.001043     -0.005391     -0.001343
     -1.74884      5.95590      7.16763         0.016671      0.011619     -0.018887
      3.38306      1.19701      3.39164        -0.027931     -0.063937      0.149896
      3.69411      0.89595      6.60709        -0.018671     -0.013990     -0.074037
      4.54231      3.39092      6.99037        -0.008215     -0.007403     -0.001827
     -4.60337     -1.83973      8.14792         0.000348      0.006477     -0.003510
     -1.87288     -0.24984      8.20130        -0.005250     -0.003519      0.000689
     -1.86752     -0.30522     11.36237         0.002075      0.006813     -0.007430
     -0.66306      5.03016      6.38453         0.020314     -0.023933     -0.026673
     -0.60763      1.96224      6.47286        -0.030586      0.013063      0.006679
     -0.56881      1.96915      3.34207        -0.041474      0.023524      0.005211
      0.73018     -1.93661      8.22365        -0.016610     -0.021474     -0.008329
      0.75630     -1.94216     11.43877        -0.004153      0.002026     -0.004258
      0.88314     -4.99660      8.30367         0.025333      0.011209      0.002134
      2.09065      0.23368      3.38729        -0.005353     -0.016847     -0.218283
      4.92880      1.87874      6.46486         0.013147      0.013262     -0.006475
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.40539249 eV

  ML energy  without entropy=     -319.40539249  ML energy(sigma->0) =     -319.40539249

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.16444917 E(eV): -.31940539E+03


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




--------------------------------------- Ionic step       93  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11709   -13.87923   -13.06222     1.31302    -0.74309    -0.23735
  in kB     -28.11176   -27.63810   -26.01116     2.61466    -1.47974    -0.47265
  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.   -28.112     -27.638     -26.011       2.615      -1.480      -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)
 -----------------------------------------------------------------------------------
      2.12505      0.22956      6.51521         0.003945      0.027960      0.212979
      0.31757     -4.19894      4.76369        -0.074572     -0.387631     -0.096919
      1.27046     -2.23055      4.80869         0.534732      1.287286      0.029163
      0.26600     -1.98331      5.15917         0.040755     -0.004074     -0.008823
      1.43534     -2.43021      3.75207         0.007086      0.027009      0.040341
      1.95739     -2.65906      5.53452         0.003817      0.049988     -0.024736
     -5.02623     -1.76508      9.71714        -0.004502     -0.004755     -0.000324
     -4.20380     -3.37900      7.78916         0.004842     -0.006577      0.004042
     -3.33685     -0.86710      7.87120         0.009371     -0.023112     -0.010915
     -1.75500      0.12997      9.79161         0.019388     -0.031177     -0.000399
     -1.74412      1.34437      2.42583        -0.002434     -0.009776     -0.000788
     -1.71530      1.12050      7.34406         0.028079     -0.026710     -0.024277
     -1.04190      1.89662      4.89507         0.007702      0.000244      0.000442
     -0.78592      3.52124      6.96730         0.017304      0.001767     -0.001833
     -0.73886     -1.33806      7.78515         0.006336      0.005831      0.001875
     -0.52663     -1.04462     11.90050        -0.003032     -0.002860      0.000656
     -4.49385      1.91319      9.65165        -0.341071     -0.253022      0.018397
      0.72484     -3.49400      7.69447        -0.009653     -0.007055      0.049073
      0.84541      5.57092      6.65891        -0.006538      0.006749      0.004107
      0.77359      1.09924      3.08094         0.006050     -0.027857      0.090023
      0.88061     -1.86710      9.83230         0.004076      0.003090     -0.002461
      0.88041      1.42499      6.68748         0.009793     -0.026208     -0.075421
      1.47756     -4.92103      9.80453        -0.009155     -0.011801      0.005458
      1.92765     -1.14742      7.53208        -0.000789      0.009818      0.000474
      1.93806     -0.54981      4.84896        -0.163070     -0.506365     -0.031635
     -2.09064      1.05526     12.22708        -0.006387     -0.021185      0.029741
     -5.85303     -1.32867      7.24016        -0.001053     -0.005435     -0.001350
     -1.74883      5.95591      7.16762         0.016839      0.011699     -0.019136
      3.38303      1.19696      3.39175        -0.028147     -0.064534      0.151279
      3.69409      0.89594      6.60703        -0.018828     -0.014111     -0.074766
      4.54230      3.39091      6.99036        -0.008299     -0.007476     -0.001848
     -4.60337     -1.83973      8.14792         0.000341      0.006510     -0.003553
     -1.87288     -0.24984      8.20130        -0.005273     -0.003632      0.000677
     -1.86752     -0.30522     11.36237         0.002130      0.006813     -0.007472
     -0.66305      5.03015      6.38452         0.020536     -0.024207     -0.026943
     -0.60764      1.96225      6.47286        -0.030844      0.013183      0.006700
     -0.56882      1.96916      3.34207        -0.041887      0.023752      0.005266
      0.73017     -1.93662      8.22364        -0.016777     -0.021682     -0.008412
      0.75630     -1.94216     11.43877        -0.004195      0.002034     -0.004306
      0.88315     -4.99659      8.30367         0.025560      0.011251      0.002239
      2.09065      0.23367      3.38720        -0.005431     -0.017114     -0.220073
      4.92881      1.87874      6.46486         0.013255      0.013370     -0.006544
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.40791942 eV

  ML energy  without entropy=     -319.40791942  ML energy(sigma->0) =     -319.40791942

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.16601745 E(eV): -.31940792E+03


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




--------------------------------------- Ionic step       94  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11627   -13.88046   -13.05922     1.31158    -0.74057    -0.23680
  in kB     -28.11014   -27.64055   -26.00520     2.61178    -1.47473    -0.47154
  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.   -28.110     -27.640     -26.005       2.612      -1.475      -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)
 -----------------------------------------------------------------------------------
      2.12505      0.22957      6.51531         0.003969      0.028095      0.214762
      0.31750     -4.19932      4.76360        -0.075211     -0.389353     -0.097826
      1.27099     -2.22929      4.80872         0.538161      1.295927      0.029414
      0.26616     -1.98333      5.15914         0.041384     -0.003988     -0.008916
      1.43536     -2.43011      3.75222         0.007090      0.027363      0.040922
      1.95740     -2.65886      5.53443         0.003713      0.050546     -0.025078
     -5.02623     -1.76508      9.71714        -0.004528     -0.004762     -0.000334
     -4.20380     -3.37901      7.78916         0.004900     -0.006641      0.004075
     -3.33684     -0.86711      7.87119         0.009445     -0.023297     -0.011002
     -1.75499      0.12995      9.79161         0.019624     -0.031535     -0.000405
     -1.74412      1.34436      2.42583        -0.002457     -0.009878     -0.000800
     -1.71528      1.12048      7.34404         0.028348     -0.026979     -0.024503
     -1.04190      1.89662      4.89507         0.007748      0.000263      0.000445
     -0.78591      3.52124      6.96730         0.017474      0.001757     -0.001844
     -0.73886     -1.33805      7.78515         0.006402      0.005864      0.001866
     -0.52664     -1.04463     11.90050        -0.003051     -0.002894      0.000667
     -4.49410      1.91300      9.65166        -0.343054     -0.254317      0.018574
      0.72484     -3.49401      7.69450        -0.009778     -0.007156      0.049581
      0.84540      5.57092      6.65892        -0.006607      0.006838      0.004143
      0.77360      1.09922      3.08100         0.006089     -0.028074      0.090875
      0.88061     -1.86710      9.83230         0.004115      0.003125     -0.002489
      0.88042      1.42497      6.68742         0.009872     -0.026439     -0.076168
      1.47755     -4.92104      9.80453        -0.009229     -0.011914      0.005518
      1.92765     -1.14741      7.53208        -0.000796      0.009860      0.000499
      1.93794     -0.55019      4.84893        -0.164428     -0.510343     -0.031976
     -2.09065      1.05525     12.22710        -0.006456     -0.021406      0.030030
     -5.85303     -1.32867      7.24016        -0.001063     -0.005478     -0.001357
     -1.74882      5.95592      7.16761         0.017006      0.011778     -0.019387
      3.38301      1.19691      3.39186        -0.028360     -0.065128      0.152655
      3.69408      0.89593      6.60698        -0.018983     -0.014232     -0.075492
      4.54230      3.39091      6.99036        -0.008383     -0.007549     -0.001869
     -4.60337     -1.83973      8.14792         0.000334      0.006543     -0.003596
     -1.87288     -0.24984      8.20130        -0.005295     -0.003746      0.000665
     -1.86752     -0.30522     11.36236         0.002187      0.006811     -0.007513
     -0.66304      5.03014      6.38451         0.020759     -0.024481     -0.027213
     -0.60766      1.96225      6.47286        -0.031099      0.013302      0.006719
     -0.56884      1.96917      3.34208        -0.042299      0.023979      0.005321
      0.73016     -1.93663      8.22364        -0.016945     -0.021889     -0.008494
      0.75630     -1.94216     11.43877        -0.004236      0.002042     -0.004353
      0.88316     -4.99659      8.30367         0.025784      0.011290      0.002345
      2.09065      0.23366      3.38711        -0.005508     -0.017382     -0.221845
      4.92882      1.87875      6.46486         0.013361      0.013477     -0.006613
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.41045703 eV

  ML energy  without entropy=     -319.41045703  ML energy(sigma->0) =     -319.41045703

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.16758198 E(eV): -.31941046E+03


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




--------------------------------------- Ionic step       95  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11549   -13.88171   -13.05624     1.31008    -0.73807    -0.23625
  in kB     -28.10858   -27.64304   -25.99926     2.60880    -1.46973    -0.47044
  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.   -28.108     -27.643     -25.999       2.609      -1.470      -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)
 -----------------------------------------------------------------------------------
      2.12505      0.22958      6.51540         0.003992      0.028225      0.216531
      0.31742     -4.19970      4.76350        -0.075848     -0.391035     -0.098729
      1.27151     -2.22803      4.80874         0.541540      1.304448      0.029661
      0.26632     -1.98334      5.15910         0.042014     -0.003898     -0.009009
      1.43539     -2.43000      3.75238         0.007095      0.027720      0.041502
      1.95742     -2.65866      5.53433         0.003609      0.051105     -0.025420
     -5.02624     -1.76508      9.71714        -0.004554     -0.004768     -0.000344
     -4.20379     -3.37901      7.78916         0.004958     -0.006705      0.004108
     -3.33683     -0.86713      7.87118         0.009519     -0.023481     -0.011089
     -1.75498      0.12993      9.79161         0.019860     -0.031893     -0.000410
     -1.74412      1.34435      2.42583        -0.002481     -0.009980     -0.000811
     -1.71526      1.12046      7.34402         0.028616     -0.027248     -0.024728
     -1.04189      1.89662      4.89507         0.007793      0.000282      0.000447
     -0.78590      3.52124      6.96729         0.017642      0.001747     -0.001856
     -0.73885     -1.33805      7.78515         0.006469      0.005896      0.001857
     -0.52664     -1.04463     11.90050        -0.003070     -0.002929      0.000677
     -4.49435      1.91281      9.65167        -0.345009     -0.255588      0.018751
      0.72483     -3.49401      7.69454        -0.009903     -0.007257      0.050087
      0.84540      5.57093      6.65892        -0.006675      0.006926      0.004178
      0.77360      1.09920      3.08107         0.006126     -0.028288      0.091723
      0.88061     -1.86710      9.83230         0.004154      0.003160     -0.002517
      0.88042      1.42495      6.68736         0.009951     -0.026668     -0.076912
      1.47754     -4.92105      9.80454        -0.009301     -0.012027      0.005578
      1.92765     -1.14740      7.53208        -0.000803      0.009901      0.000526
      1.93782     -0.55056      4.84891        -0.165771     -0.514272     -0.032318
     -2.09065      1.05523     12.22712        -0.006525     -0.021626      0.030317
     -5.85303     -1.32867      7.24016        -0.001072     -0.005521     -0.001364
     -1.74881      5.95592      7.16759         0.017173      0.011857     -0.019639
      3.38299      1.19687      3.39197        -0.028570     -0.065718      0.154024
      3.69407      0.89592      6.60692        -0.019136     -0.014351     -0.076214
      4.54229      3.39090      6.99036        -0.008466     -0.007621     -0.001889
     -4.60337     -1.83973      8.14792         0.000327      0.006574     -0.003639
     -1.87288     -0.24984      8.20130        -0.005317     -0.003861      0.000652
     -1.86752     -0.30521     11.36236         0.002244      0.006809     -0.007554
     -0.66303      5.03013      6.38450         0.020981     -0.024754     -0.027483
     -0.60767      1.96226      6.47286        -0.031353      0.013421      0.006736
     -0.56886      1.96918      3.34208        -0.042709      0.024205      0.005376
      0.73016     -1.93664      8.22363        -0.017112     -0.022095     -0.008576
      0.75630     -1.94216     11.43877        -0.004277      0.002050     -0.004401
      0.88317     -4.99658      8.30367         0.026007      0.011327      0.002453
      2.09064      0.23366      3.38702        -0.005586     -0.017651     -0.223600
      4.92882      1.87875      6.46485         0.013467      0.013582     -0.006682
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.41300516 eV

  ML energy  without entropy=     -319.41300516  ML energy(sigma->0) =     -319.41300516

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.16914285 E(eV): -.31941301E+03


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




--------------------------------------- Ionic step       96  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11474   -13.88298   -13.05327     1.30854    -0.73557    -0.23570
  in kB     -28.10708   -27.64557   -25.99335     2.60573    -1.46476    -0.46936
  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.   -28.107     -27.645     -25.993       2.606      -1.465      -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)
 -----------------------------------------------------------------------------------
      2.12505      0.22959      6.51549         0.004015      0.028352      0.218285
      0.31735     -4.20007      4.76341        -0.076483     -0.392677     -0.099628
      1.27203     -2.22677      4.80877         0.544870      1.312850      0.029906
      0.26648     -1.98336      5.15907         0.042646     -0.003802     -0.009101
      1.43542     -2.42990      3.75254         0.007100      0.028078      0.042081
      1.95743     -2.65847      5.53423         0.003505      0.051665     -0.025761
     -5.02624     -1.76509      9.71714        -0.004580     -0.004773     -0.000355
     -4.20379     -3.37902      7.78917         0.005016     -0.006768      0.004142
     -3.33683     -0.86715      7.87117         0.009592     -0.023663     -0.011175
     -1.75496      0.12990      9.79161         0.020096     -0.032251     -0.000415
     -1.74412      1.34435      2.42583        -0.002505     -0.010082     -0.000823
     -1.71524      1.12044      7.34401         0.028883     -0.027516     -0.024952
     -1.04189      1.89662      4.89507         0.007837      0.000302      0.000449
     -0.78588      3.52125      6.96729         0.017811      0.001737     -0.001867
     -0.73885     -1.33804      7.78515         0.006536      0.005927      0.001847
     -0.52664     -1.04463     11.90050        -0.003089     -0.002964      0.000688
     -4.49460      1.91263      9.65169        -0.346934     -0.256836      0.018927
      0.72482     -3.49402      7.69458        -0.010029     -0.007359      0.050592
      0.84539      5.57093      6.65892        -0.006742      0.007015      0.004213
      0.77361      1.09918      3.08114         0.006163     -0.028499      0.092566
      0.88061     -1.86710      9.83229         0.004193      0.003194     -0.002545
      0.88043      1.42493      6.68731         0.010028     -0.026895     -0.077653
      1.47754     -4.92106      9.80454        -0.009372     -0.012140      0.005638
      1.92765     -1.14740      7.53208        -0.000810      0.009940      0.000555
      1.93770     -0.55093      4.84889        -0.167101     -0.518153     -0.032661
     -2.09066      1.05522     12.22714        -0.006594     -0.021845      0.030603
     -5.85303     -1.32868      7.24016        -0.001082     -0.005563     -0.001371
     -1.74879      5.95593      7.16758         0.017340      0.011934     -0.019892
      3.38297      1.19682      3.39208        -0.028778     -0.066305      0.155387
      3.69405      0.89591      6.60687        -0.019288     -0.014469     -0.076934
      4.54228      3.39089      6.99036        -0.008550     -0.007693     -0.001910
     -4.60337     -1.83972      8.14792         0.000320      0.006605     -0.003682
     -1.87289     -0.24984      8.20130        -0.005337     -0.003978      0.000639
     -1.86752     -0.30521     11.36236         0.002301      0.006805     -0.007594
     -0.66302      5.03012      6.38449         0.021203     -0.025028     -0.027752
     -0.60768      1.96226      6.47287        -0.031604      0.013538      0.006753
     -0.56888      1.96919      3.34208        -0.043117      0.024429      0.005431
      0.73015     -1.93665      8.22363        -0.017278     -0.022300     -0.008657
      0.75630     -1.94216     11.43876        -0.004319      0.002057     -0.004448
      0.88318     -4.99658      8.30367         0.026228      0.011363      0.002563
      2.09064      0.23365      3.38693        -0.005664     -0.017922     -0.225337
      4.92883      1.87876      6.46485         0.013573      0.013687     -0.006751
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.41556362 eV

  ML energy  without entropy=     -319.41556362  ML energy(sigma->0) =     -319.41556362

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.17070014 E(eV): -.31941556E+03


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




--------------------------------------- Ionic step       97  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11401   -13.88426   -13.05031     1.30695    -0.73308    -0.23517
  in kB     -28.10563   -27.64812   -25.98746     2.60257    -1.45981    -0.46830
  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.   -28.106     -27.648     -25.987       2.603      -1.460      -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)
 -----------------------------------------------------------------------------------
      2.12505      0.22961      6.51558         0.004037      0.028476      0.220025
      0.31728     -4.20045      4.76331        -0.077116     -0.394279     -0.100523
      1.27255     -2.22552      4.80880         0.548150      1.321133      0.030149
      0.26665     -1.98337      5.15903         0.043278     -0.003702     -0.009193
      1.43545     -2.42979      3.75270         0.007105      0.028439      0.042659
      1.95744     -2.65827      5.53413         0.003401      0.052228     -0.026100
     -5.02624     -1.76509      9.71714        -0.004605     -0.004778     -0.000365
     -4.20379     -3.37902      7.78917         0.005075     -0.006832      0.004174
     -3.33682     -0.86717      7.87117         0.009665     -0.023844     -0.011260
     -1.75495      0.12988      9.79161         0.020332     -0.032608     -0.000421
     -1.74412      1.34434      2.42583        -0.002528     -0.010184     -0.000835
     -1.71522      1.12042      7.34399         0.029148     -0.027784     -0.025175
     -1.04188      1.89662      4.89507         0.007880      0.000322      0.000452
     -0.78587      3.52125      6.96729         0.017979      0.001726     -0.001878
     -0.73884     -1.33804      7.78515         0.006603      0.005958      0.001837
     -0.52664     -1.04463     11.90050        -0.003107     -0.002999      0.000699
     -4.49485      1.91244      9.65170        -0.348830     -0.258062      0.019104
      0.72482     -3.49402      7.69461        -0.010155     -0.007461      0.051095
      0.84539      5.57094      6.65893        -0.006810      0.007104      0.004247
      0.77361      1.09916      3.08120         0.006198     -0.028708      0.093406
      0.88062     -1.86709      9.83229         0.004232      0.003229     -0.002573
      0.88044      1.42491      6.68725         0.010105     -0.027119     -0.078392
      1.47753     -4.92107      9.80454        -0.009443     -0.012252      0.005698
      1.92765     -1.14739      7.53208        -0.000817      0.009979      0.000585
      1.93758     -0.55130      4.84886        -0.168417     -0.521984     -0.033004
     -2.09066      1.05520     12.22716        -0.006663     -0.022065      0.030888
     -5.85304     -1.32868      7.24016        -0.001091     -0.005606     -0.001377
     -1.74878      5.95594      7.16756         0.017506      0.012011     -0.020148
      3.38295      1.19677      3.39220        -0.028983     -0.066888      0.156744
      3.69404      0.89590      6.60681        -0.019439     -0.014586     -0.077651
      4.54228      3.39089      6.99036        -0.008633     -0.007764     -0.001931
     -4.60337     -1.83972      8.14791         0.000313      0.006635     -0.003725
     -1.87289     -0.24984      8.20130        -0.005357     -0.004095      0.000626
     -1.86752     -0.30521     11.36235         0.002359      0.006799     -0.007633
     -0.66301      5.03011      6.38448         0.021425     -0.025301     -0.028020
     -0.60770      1.96227      6.47287        -0.031854      0.013655      0.006769
     -0.56889      1.96920      3.34208        -0.043524      0.024653      0.005486
      0.73014     -1.93666      8.22363        -0.017444     -0.022504     -0.008738
      0.75630     -1.94216     11.43876        -0.004359      0.002065     -0.004496
      0.88319     -4.99657      8.30367         0.026447      0.011396      0.002673
      2.09064      0.23364      3.38683        -0.005741     -0.018193     -0.227057
      4.92883      1.87876      6.46485         0.013677      0.013791     -0.006820
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.41813224 eV

  ML energy  without entropy=     -319.41813224  ML energy(sigma->0) =     -319.41813224

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.17225393 E(eV): -.31941813E+03


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




--------------------------------------- Ionic step       98  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11331   -13.88556   -13.04736     1.30532    -0.73061    -0.23464
  in kB     -28.10424   -27.65071   -25.98159     2.59932    -1.45488    -0.46725
  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.   -28.104     -27.650     -25.982       2.600      -1.455      -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)
 -----------------------------------------------------------------------------------
      2.12506      0.22962      6.51568         0.004059      0.028596      0.221750
      0.31720     -4.20082      4.76322        -0.077748     -0.395842     -0.101414
      1.27307     -2.22427      4.80883         0.551381      1.329298      0.030388
      0.26681     -1.98339      5.15900         0.043911     -0.003597     -0.009284
      1.43547     -2.42968      3.75286         0.007111      0.028803      0.043236
      1.95746     -2.65807      5.53403         0.003298      0.052791     -0.026439
     -5.02625     -1.76509      9.71714        -0.004631     -0.004782     -0.000376
     -4.20378     -3.37903      7.78917         0.005133     -0.006895      0.004207
     -3.33681     -0.86718      7.87116         0.009737     -0.024024     -0.011344
     -1.75493      0.12986      9.79161         0.020568     -0.032965     -0.000426
     -1.74413      1.34433      2.42583        -0.002552     -0.010285     -0.000846
     -1.71520      1.12040      7.34397         0.029413     -0.028051     -0.025397
     -1.04187      1.89662      4.89507         0.007923      0.000342      0.000454
     -0.78586      3.52125      6.96729         0.018147      0.001714     -0.001889
     -0.73884     -1.33803      7.78515         0.006669      0.005989      0.001827
     -0.52664     -1.04464     11.90050        -0.003125     -0.003034      0.000710
     -4.49510      1.91226      9.65171        -0.350699     -0.259265      0.019280
      0.72481     -3.49403      7.69465        -0.010281     -0.007564      0.051597
      0.84538      5.57094      6.65893        -0.006877      0.007193      0.004281
      0.77362      1.09914      3.08127         0.006232     -0.028914      0.094241
      0.88062     -1.86709      9.83229         0.004271      0.003264     -0.002601
      0.88044      1.42489      6.68720         0.010180     -0.027343     -0.079127
      1.47752     -4.92107      9.80455        -0.009513     -0.012364      0.005758
      1.92765     -1.14738      7.53208        -0.000823      0.010017      0.000617
      1.93746     -0.55167      4.84884        -0.169718     -0.525766     -0.033347
     -2.09067      1.05518     12.22719        -0.006732     -0.022283      0.031171
     -5.85304     -1.32869      7.24016        -0.001101     -0.005648     -0.001384
     -1.74877      5.95595      7.16755         0.017672      0.012086     -0.020405
      3.38293      1.19672      3.39231        -0.029185     -0.067468      0.158093
      3.69403      0.89589      6.60676        -0.019587     -0.014702     -0.078365
      4.54227      3.39088      6.99036        -0.008716     -0.007836     -0.001952
     -4.60337     -1.83972      8.14791         0.000306      0.006665     -0.003768
     -1.87289     -0.24984      8.20130        -0.005377     -0.004214      0.000612
     -1.86752     -0.30521     11.36235         0.002418      0.006793     -0.007672
     -0.66301      5.03010      6.38446         0.021647     -0.025574     -0.028288
     -0.60771      1.96227      6.47287        -0.032101      0.013771      0.006784
     -0.56891      1.96921      3.34208        -0.043929      0.024875      0.005541
      0.73013     -1.93667      8.22362        -0.017610     -0.022708     -0.008817
      0.75629     -1.94215     11.43876        -0.004400      0.002071     -0.004543
      0.88320     -4.99657      8.30367         0.026664      0.011428      0.002785
      2.09064      0.23363      3.38674        -0.005819     -0.018466     -0.228758
      4.92884      1.87877      6.46484         0.013780      0.013894     -0.006890
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.42071085 eV

  ML energy  without entropy=     -319.42071085  ML energy(sigma->0) =     -319.42071085

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.17380431 E(eV): -.31942071E+03


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




--------------------------------------- Ionic step       99  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11264   -13.88686   -13.04442     1.30364    -0.72814    -0.23413
  in kB     -28.10290   -27.65331   -25.97574     2.59598    -1.44996    -0.46622
  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.   -28.103     -27.653     -25.976       2.596      -1.450      -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)
 -----------------------------------------------------------------------------------
      2.12506      0.22963      6.51577         0.004081      0.028713      0.223461
      0.31713     -4.20120      4.76312        -0.078378     -0.397367     -0.102301
      1.27359     -2.22302      4.80886         0.554562      1.337344      0.030625
      0.26697     -1.98340      5.15896         0.044546     -0.003487     -0.009375
      1.43550     -2.42957      3.75303         0.007117      0.029169      0.043813
      1.95747     -2.65787      5.53393         0.003195      0.053356     -0.026777
     -5.02625     -1.76510      9.71714        -0.004656     -0.004785     -0.000388
     -4.20378     -3.37903      7.78918         0.005192     -0.006959      0.004240
     -3.33681     -0.86720      7.87115         0.009809     -0.024202     -0.011427
     -1.75492      0.12983      9.79161         0.020804     -0.033321     -0.000432
     -1.74413      1.34433      2.42583        -0.002576     -0.010386     -0.000857
     -1.71518      1.12038      7.34395         0.029677     -0.028317     -0.025617
     -1.04187      1.89662      4.89507         0.007964      0.000363      0.000457
     -0.78584      3.52125      6.96729         0.018315      0.001702     -0.001900
     -0.73883     -1.33803      7.78516         0.006735      0.006018      0.001816
     -0.52665     -1.04464     11.90050        -0.003143     -0.003068      0.000721
     -4.49535      1.91208      9.65173        -0.352539     -0.260445      0.019456
      0.72480     -3.49403      7.69469        -0.010407     -0.007666      0.052098
      0.84538      5.57095      6.65893        -0.006944      0.007282      0.004315
      0.77362      1.09912      3.08134         0.006266     -0.029119      0.095073
      0.88062     -1.86709      9.83229         0.004310      0.003299     -0.002629
      0.88045      1.42487      6.68714         0.010255     -0.027564     -0.079860
      1.47752     -4.92108      9.80455        -0.009581     -0.012476      0.005818
      1.92765     -1.14738      7.53208        -0.000829      0.010053      0.000651
      1.93734     -0.55204      4.84882        -0.171005     -0.529498     -0.033692
     -2.09067      1.05517     12.22721        -0.006801     -0.022502      0.031454
     -5.85304     -1.32869      7.24016        -0.001110     -0.005690     -0.001390
     -1.74876      5.95596      7.16754         0.017837      0.012161     -0.020664
      3.38291      1.19668      3.39242        -0.029384     -0.068045      0.159436
      3.69401      0.89588      6.60670        -0.019734     -0.014817     -0.079076
      4.54227      3.39088      6.99036        -0.008799     -0.007907     -0.001973
     -4.60337     -1.83972      8.14791         0.000299      0.006693     -0.003812
     -1.87289     -0.24985      8.20130        -0.005395     -0.004333      0.000598
     -1.86752     -0.30520     11.36235         0.002477      0.006785     -0.007710
     -0.66300      5.03009      6.38445         0.021868     -0.025847     -0.028555
     -0.60772      1.96228      6.47288        -0.032347      0.013886      0.006797
     -0.56893      1.96922      3.34209        -0.044332      0.025096      0.005597
      0.73013     -1.93668      8.22362        -0.017776     -0.022911     -0.008896
      0.75629     -1.94215     11.43876        -0.004441      0.002078     -0.004591
      0.88321     -4.99657      8.30367         0.026880      0.011457      0.002899
      2.09063      0.23363      3.38665        -0.005896     -0.018740     -0.230443
      4.92884      1.87877      6.46484         0.013882      0.013997     -0.006959
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.42329927 eV

  ML energy  without entropy=     -319.42329927  ML energy(sigma->0) =     -319.42329927

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.17535134 E(eV): -.31942330E+03


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




--------------------------------------- Ionic step      100  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11199   -13.88818   -13.04150     1.30192    -0.72568    -0.23362
  in kB     -28.10162   -27.65593   -25.96990     2.59255    -1.44507    -0.46521
  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.   -28.102     -27.655     -25.970       2.593      -1.445      -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)
 -----------------------------------------------------------------------------------
      2.12506      0.22964      6.51586         0.004102      0.028826      0.225158
      0.31706     -4.20157      4.76303        -0.079007     -0.398854     -0.103184
      1.27411     -2.22177      4.80889         0.557695      1.345272      0.030860
      0.26714     -1.98342      5.15893         0.045181     -0.003371     -0.009466
      1.43553     -2.42946      3.75319         0.007124      0.029537      0.044388
      1.95748     -2.65768      5.53383         0.003092      0.053922     -0.027114
     -5.02625     -1.76510      9.71714        -0.004680     -0.004788     -0.000399
     -4.20378     -3.37904      7.78918         0.005251     -0.007022      0.004272
     -3.33680     -0.86722      7.87114         0.009880     -0.024379     -0.011510
     -1.75490      0.12981      9.79161         0.021040     -0.033678     -0.000437
     -1.74413      1.34432      2.42582        -0.002600     -0.010487     -0.000869
     -1.71516      1.12037      7.34393         0.029939     -0.028582     -0.025837
     -1.04186      1.89662      4.89507         0.008005      0.000384      0.000459
     -0.78583      3.52125      6.96729         0.018483      0.001689     -0.001912
     -0.73883     -1.33803      7.78516         0.006802      0.006048      0.001805
     -0.52665     -1.04464     11.90050        -0.003161     -0.003103      0.000732
     -4.49560      1.91190      9.65174        -0.354352     -0.261604      0.019632
      0.72479     -3.49404      7.69472        -0.010534     -0.007769      0.052598
      0.84537      5.57095      6.65893        -0.007010      0.007371      0.004349
      0.77363      1.09910      3.08140         0.006298     -0.029320      0.095901
      0.88063     -1.86709      9.83229         0.004348      0.003334     -0.002657
      0.88046      1.42485      6.68709         0.010329     -0.027783     -0.080590
      1.47751     -4.92109      9.80456        -0.009649     -0.012587      0.005877
      1.92764     -1.14737      7.53208        -0.000835      0.010089      0.000687
      1.93722     -0.55241      4.84879        -0.172276     -0.533180     -0.034037
     -2.09068      1.05515     12.22723        -0.006870     -0.022720      0.031735
     -5.85304     -1.32869      7.24016        -0.001119     -0.005731     -0.001397
     -1.74874      5.95597      7.16752         0.018002      0.012235     -0.020924
      3.38289      1.19663      3.39253        -0.029580     -0.068618      0.160773
      3.69400      0.89587      6.60665        -0.019879     -0.014931     -0.079784
      4.54226      3.39087      6.99035        -0.008882     -0.007977     -0.001994
     -4.60337     -1.83971      8.14791         0.000292      0.006721     -0.003855
     -1.87290     -0.24985      8.20130        -0.005413     -0.004454      0.000584
     -1.86752     -0.30520     11.36234         0.002537      0.006776     -0.007748
     -0.66299      5.03008      6.38444         0.022090     -0.026119     -0.028822
     -0.60774      1.96228      6.47288        -0.032591      0.014000      0.006809
     -0.56895      1.96923      3.34209        -0.044734      0.025316      0.005652
      0.73012     -1.93669      8.22362        -0.017941     -0.023113     -0.008975
      0.75629     -1.94215     11.43876        -0.004481      0.002084     -0.004638
      0.88322     -4.99656      8.30368         0.027094      0.011485      0.003014
      2.09063      0.23362      3.38656        -0.005973     -0.019014     -0.232109
      4.92885      1.87878      6.46484         0.013984      0.014098     -0.007028
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.42589733 eV

  ML energy  without entropy=     -319.42589733  ML energy(sigma->0) =     -319.42589733

      MLFF:  cpu time      0.0099: real time      0.0149
     LOOP+:  cpu time      0.0099: real time      0.0149

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.17689511 E(eV): -.31942590E+03


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




--------------------------------------- Ionic step      101  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11134   -13.88938   -13.03855     1.30009    -0.72330    -0.23308
  in kB     -28.10031   -27.65831   -25.96403     2.58890    -1.44033    -0.46415
  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.   -28.100     -27.658     -25.964       2.589      -1.440      -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)
 -----------------------------------------------------------------------------------
      2.12506      0.22965      6.51595         0.004123      0.028936      0.226840
      0.31699     -4.20193      4.76293        -0.079634     -0.400303     -0.104064
      1.27462     -2.22053      4.80892         0.560779      1.353081      0.031091
      0.26731     -1.98343      5.15889         0.045817     -0.003251     -0.009556
      1.43555     -2.42936      3.75335         0.007132      0.029908      0.044962
      1.95749     -2.65748      5.53373         0.002990      0.054490     -0.027449
     -5.02626     -1.76510      9.71714        -0.004705     -0.004791     -0.000411
     -4.20377     -3.37904      7.78918         0.005293     -0.007053      0.004290
     -3.33679     -0.86723      7.87113         0.009951     -0.024555     -0.011592
     -1.75489      0.12979      9.79160         0.021276     -0.034033     -0.000443
     -1.74413      1.34431      2.42582        -0.002623     -0.010587     -0.000880
     -1.71513      1.12035      7.34392         0.030201     -0.028847     -0.026055
     -1.04186      1.89662      4.89507         0.008045      0.000406      0.000462
     -0.78582      3.52125      6.96729         0.018650      0.001676     -0.001923
     -0.73882     -1.33802      7.78516         0.006868      0.006076      0.001793
     -0.52665     -1.04464     11.90050        -0.003178     -0.003138      0.000744
     -4.49584      1.91171      9.65175        -0.356138     -0.262741      0.019807
      0.72479     -3.49404      7.69476        -0.010661     -0.007872      0.053096
      0.84537      5.57096      6.65894        -0.007076      0.007459      0.004382
      0.77363      1.09908      3.08147         0.006328     -0.029519      0.096724
      0.88063     -1.86708      9.83229         0.004387      0.003370     -0.002684
      0.88047      1.42483      6.68703         0.010401     -0.028000     -0.081316
      1.47750     -4.92110      9.80456        -0.009716     -0.012698      0.005937
      1.92764     -1.14736      7.53208        -0.000840      0.010123      0.000724
      1.93710     -0.55278      4.84877        -0.173517     -0.536842     -0.034367
     -2.09068      1.05514     12.22725        -0.006940     -0.022937      0.032016
     -5.85304     -1.32870      7.24016        -0.001128     -0.005773     -0.001403
     -1.74873      5.95598      7.16751         0.018167      0.012309     -0.021186
      3.38287      1.19658      3.39264        -0.029774     -0.069188      0.162103
      3.69398      0.89586      6.60659        -0.020022     -0.015044     -0.080489
      4.54225      3.39087      6.99035        -0.008965     -0.008047     -0.002014
     -4.60337     -1.83971      8.14791         0.000284      0.006747     -0.003899
     -1.87290     -0.24985      8.20130        -0.005430     -0.004576      0.000569
     -1.86751     -0.30520     11.36234         0.002597      0.006766     -0.007785
     -0.66298      5.03007      6.38443         0.022311     -0.026392     -0.029088
     -0.60775      1.96229      6.47288        -0.032833      0.014113      0.006820
     -0.56896      1.96924      3.34209        -0.045135      0.025535      0.005708
      0.73011     -1.93670      8.22361        -0.018105     -0.023314     -0.009052
      0.75629     -1.94215     11.43876        -0.004522      0.002090     -0.004686
      0.88323     -4.99656      8.30368         0.027306      0.011510      0.003130
      2.09063      0.23361      3.38647        -0.006050     -0.019290     -0.233759
      4.92885      1.87879      6.46484         0.014084      0.014198     -0.007097
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.42850486 eV

  ML energy  without entropy=     -319.42850486  ML energy(sigma->0) =     -319.42850486

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.17843568 E(eV): -.31942850E+03


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




--------------------------------------- Ionic step      102  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11072   -13.89070   -13.03561     1.29828    -0.72086    -0.23261
  in kB     -28.09907   -27.66095   -25.95819     2.58530    -1.43547    -0.46321
  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.   -28.099     -27.660     -25.958       2.586      -1.435      -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)
 -----------------------------------------------------------------------------------
      2.12506      0.22967      6.51605         0.004144      0.029042      0.228508
      0.31691     -4.20230      4.76284        -0.080260     -0.401715     -0.104939
      1.27514     -2.21929      4.80894         0.563815      1.360772      0.031319
      0.26747     -1.98344      5.15886         0.046453     -0.003125     -0.009645
      1.43558     -2.42925      3.75352         0.007140      0.030281      0.045535
      1.95750     -2.65728      5.53363         0.002891      0.055059     -0.027786
     -5.02626     -1.76511      9.71714        -0.004730     -0.004793     -0.000422
     -4.20377     -3.37905      7.78919         0.005352     -0.007116      0.004322
     -3.33679     -0.86725      7.87113         0.010021     -0.024729     -0.011674
     -1.75487      0.12976      9.79160         0.021512     -0.034389     -0.000449
     -1.74413      1.34430      2.42582        -0.002647     -0.010688     -0.000891
     -1.71511      1.12033      7.34390         0.030461     -0.029111     -0.026273
     -1.04185      1.89662      4.89507         0.008083      0.000428      0.000464
     -0.78581      3.52125      6.96729         0.018818      0.001662     -0.001934
     -0.73882     -1.33802      7.78516         0.006934      0.006104      0.001781
     -0.52665     -1.04464     11.90050        -0.003195     -0.003173      0.000755
     -4.49609      1.91153      9.65177        -0.357896     -0.263857      0.019983
      0.72478     -3.49405      7.69479        -0.010788     -0.007976      0.053593
      0.84536      5.57096      6.65894        -0.007145      0.007549      0.004418
      0.77363      1.09905      3.08154         0.006358     -0.029716      0.097544
      0.88063     -1.86708      9.83228         0.004425      0.003405     -0.002712
      0.88047      1.42481      6.68698         0.010473     -0.028215     -0.082040
      1.47750     -4.92111      9.80456        -0.009782     -0.012808      0.005997
      1.92764     -1.14735      7.53208        -0.000845      0.010157      0.000764
      1.93698     -0.55315      4.84875        -0.174758     -0.540421     -0.034713
     -2.09069      1.05512     12.22727        -0.007009     -0.023154      0.032295
     -5.85304     -1.32870      7.24015        -0.001137     -0.005814     -0.001409
     -1.74872      5.95598      7.16749         0.018331      0.012381     -0.021450
      3.38285      1.19653      3.39275        -0.029964     -0.069754      0.163426
      3.69397      0.89585      6.60654        -0.020163     -0.015156     -0.081191
      4.54225      3.39086      6.99035        -0.009047     -0.008117     -0.002035
     -4.60337     -1.83971      8.14791         0.000277      0.006774     -0.003942
     -1.87290     -0.24985      8.20130        -0.005447     -0.004699      0.000554
     -1.86751     -0.30519     11.36234         0.002657      0.006754     -0.007821
     -0.66297      5.03006      6.38442         0.022532     -0.026664     -0.029354
     -0.60776      1.96229      6.47288        -0.033073      0.014225      0.006830
     -0.56898      1.96925      3.34209        -0.045533      0.025753      0.005764
      0.73011     -1.93671      8.22361        -0.018270     -0.023515     -0.009129
      0.75629     -1.94215     11.43875        -0.004562      0.002096     -0.004733
      0.88324     -4.99655      8.30368         0.027516      0.011534      0.003248
      2.09063      0.23360      3.38637        -0.006127     -0.019566     -0.235390
      4.92886      1.87879      6.46483         0.014184      0.014297     -0.007167
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.43112168 eV

  ML energy  without entropy=     -319.43112168  ML energy(sigma->0) =     -319.43112168

      MLFF:  cpu time      0.0113: real time      0.0118
     LOOP+:  cpu time      0.0113: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.17997313 E(eV): -.31943112E+03


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




--------------------------------------- Ionic step      103  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.11011   -13.89203   -13.03271     1.29644    -0.71843    -0.23212
  in kB     -28.09787   -27.66359   -25.95241     2.58164    -1.43063    -0.46222
  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.   -28.098     -27.663     -25.952       2.582      -1.431      -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)
 -----------------------------------------------------------------------------------
      2.12506      0.22968      6.51614         0.004164      0.029145      0.230161
      0.31684     -4.20267      4.76274        -0.080885     -0.403090     -0.105810
      1.27565     -2.21805      4.80897         0.566801      1.368344      0.031546
      0.26764     -1.98345      5.15882         0.047094     -0.002994     -0.009733
      1.43561     -2.42914      3.75368         0.007149      0.030656      0.046106
      1.95752     -2.65708      5.53353         0.002790      0.055629     -0.028119
     -5.02626     -1.76511      9.71714        -0.004754     -0.004795     -0.000435
     -4.20376     -3.37905      7.78919         0.005411     -0.007179      0.004354
     -3.33678     -0.86727      7.87112         0.010091     -0.024902     -0.011754
     -1.75486      0.12974      9.79160         0.021748     -0.034744     -0.000455
     -1.74413      1.34430      2.42582        -0.002671     -0.010788     -0.000902
     -1.71509      1.12031      7.34388         0.030720     -0.029374     -0.026489
     -1.04185      1.89662      4.89507         0.008121      0.000450      0.000467
     -0.78579      3.52125      6.96728         0.018985      0.001648     -0.001945
     -0.73881     -1.33801      7.78516         0.007000      0.006132      0.001768
     -0.52666     -1.04465     11.90051        -0.003211     -0.003208      0.000767
     -4.49633      1.91135      9.65178        -0.359628     -0.264952      0.020158
      0.72477     -3.49405      7.69483        -0.010918     -0.008080      0.054088
      0.84536      5.57097      6.65894        -0.007211      0.007638      0.004450
      0.77364      1.09903      3.08160         0.006386     -0.029910      0.098359
      0.88064     -1.86708      9.83228         0.004463      0.003440     -0.002739
      0.88048      1.42479      6.68692         0.010543     -0.028429     -0.082761
      1.47749     -4.92112      9.80457        -0.009847     -0.012919      0.006057
      1.92764     -1.14735      7.53208        -0.000850      0.010190      0.000805
      1.93686     -0.55352      4.84872        -0.175984     -0.543948     -0.035060
     -2.09069      1.05511     12.22730        -0.007078     -0.023371      0.032573
     -5.85304     -1.32871      7.24015        -0.001147     -0.005854     -0.001415
     -1.74871      5.95599      7.16748         0.018494      0.012453     -0.021716
      3.38283      1.19649      3.39286        -0.030152     -0.070316      0.164743
      3.69396      0.89584      6.60648        -0.020303     -0.015267     -0.081890
      4.54224      3.39086      6.99035        -0.009130     -0.008187     -0.002056
     -4.60337     -1.83970      8.14791         0.000269      0.006800     -0.003986
     -1.87290     -0.24985      8.20130        -0.005463     -0.004823      0.000539
     -1.86751     -0.30519     11.36233         0.002718      0.006741     -0.007856
     -0.66296      5.03005      6.38441         0.022754     -0.026935     -0.029620
     -0.60777      1.96230      6.47289        -0.033311      0.014337      0.006839
     -0.56900      1.96926      3.34210        -0.045931      0.025969      0.005820
      0.73010     -1.93671      8.22361        -0.018433     -0.023715     -0.009205
      0.75629     -1.94215     11.43875        -0.004602      0.002101     -0.004780
      0.88326     -4.99655      8.30368         0.027724      0.011556      0.003367
      2.09062      0.23360      3.38628        -0.006204     -0.019844     -0.237004
      4.92886      1.87880      6.46483         0.014283      0.014395     -0.007236
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.43374762 eV

  ML energy  without entropy=     -319.43374762  ML energy(sigma->0) =     -319.43374762

      MLFF:  cpu time      0.0098: real time      0.0177
     LOOP+:  cpu time      0.0098: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.18150752 E(eV): -.31943375E+03


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




--------------------------------------- Ionic step      104  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10956   -13.89335   -13.02982     1.29456    -0.71602    -0.23164
  in kB     -28.09677   -27.66624   -25.94664     2.57789    -1.42582    -0.46127
  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.   -28.097     -27.666     -25.947       2.578      -1.426      -0.461
  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)
 -----------------------------------------------------------------------------------
      2.12507      0.22969      6.51623         0.004184      0.029244      0.231800
      0.31677     -4.20303      4.76265        -0.081508     -0.404429     -0.106678
      1.27616     -2.21682      4.80900         0.569739      1.375799      0.031770
      0.26781     -1.98346      5.15879         0.047732     -0.002858     -0.009821
      1.43563     -2.42903      3.75385         0.007159      0.031034      0.046677
      1.95753     -2.65688      5.53343         0.002691      0.056201     -0.028451
     -5.02627     -1.76511      9.71714        -0.004778     -0.004796     -0.000448
     -4.20376     -3.37906      7.78919         0.005469     -0.007242      0.004386
     -3.33677     -0.86728      7.87111         0.010160     -0.025074     -0.011834
     -1.75485      0.12972      9.79160         0.021984     -0.035098     -0.000460
     -1.74414      1.34429      2.42582        -0.002695     -0.010888     -0.000913
     -1.71507      1.12029      7.34386         0.030979     -0.029637     -0.026705
     -1.04184      1.89662      4.89507         0.008158      0.000473      0.000469
     -0.78578      3.52126      6.96728         0.019152      0.001633     -0.001956
     -0.73881     -1.33801      7.78516         0.007066      0.006159      0.001755
     -0.52666     -1.04465     11.90051        -0.003228     -0.003243      0.000779
     -4.49657      1.91117      9.65180        -0.361334     -0.266026      0.020332
      0.72476     -3.49406      7.69487        -0.011046     -0.008184      0.054582
      0.84536      5.57097      6.65895        -0.007276      0.007727      0.004483
      0.77364      1.09901      3.08167         0.006414     -0.030102      0.099170
      0.88064     -1.86708      9.83228         0.004501      0.003475     -0.002766
      0.88049      1.42477      6.68686         0.010613     -0.028640     -0.083479
      1.47748     -4.92113      9.80457        -0.009911     -0.013028      0.006117
      1.92764     -1.14734      7.53209        -0.000854      0.010221      0.000848
      1.93674     -0.55389      4.84870        -0.177195     -0.547424     -0.035408
     -2.09070      1.05509     12.22732        -0.007147     -0.023588      0.032849
     -5.85304     -1.32871      7.24015        -0.001156     -0.005895     -0.001422
     -1.74869      5.95600      7.16746         0.018658      0.012524     -0.021983
      3.38281      1.19644      3.39298        -0.030337     -0.070876      0.166053
      3.69394      0.89583      6.60643        -0.020441     -0.015377     -0.082585
      4.54223      3.39085      6.99035        -0.009212     -0.008256     -0.002077
     -4.60337     -1.83970      8.14790         0.000262      0.006824     -0.004030
     -1.87290     -0.24986      8.20130        -0.005478     -0.004948      0.000523
     -1.86751     -0.30519     11.36233         0.002779      0.006727     -0.007891
     -0.66295      5.03004      6.38440         0.022975     -0.027207     -0.029885
     -0.60779      1.96231      6.47289        -0.033547      0.014448      0.006847
     -0.56902      1.96927      3.34210        -0.046326      0.026185      0.005876
      0.73009     -1.93672      8.22360        -0.018597     -0.023913     -0.009280
      0.75628     -1.94215     11.43875        -0.004642      0.002107     -0.004827
      0.88327     -4.99654      8.30368         0.027931      0.011575      0.003488
      2.09062      0.23359      3.38619        -0.006280     -0.020122     -0.238600
      4.92887      1.87880      6.46483         0.014380      0.014493     -0.007306
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.43638251 eV

  ML energy  without entropy=     -319.43638251  ML energy(sigma->0) =     -319.43638251

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.18303893 E(eV): -.31943638E+03


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




--------------------------------------- Ionic step      105  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10903   -13.89468   -13.02693     1.29263    -0.71361    -0.23117
  in kB     -28.09571   -27.66887   -25.94090     2.57406    -1.42104    -0.46033
  external pressure =      -27.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.23 kB
  Total+kin.   -28.096     -27.668     -25.941       2.574      -1.421      -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)
 -----------------------------------------------------------------------------------
      2.12507      0.22970      6.51632         0.004204      0.029341      0.233425
      0.31669     -4.20339      4.76255        -0.082130     -0.405733     -0.107542
      1.27667     -2.21559      4.80903         0.572628      1.383135      0.031992
      0.26798     -1.98347      5.15875         0.048370     -0.002716     -0.009908
      1.43566     -2.42892      3.75401         0.007170      0.031415      0.047245
      1.95754     -2.65668      5.53333         0.002592      0.056775     -0.028781
     -5.02627     -1.76512      9.71714        -0.004801     -0.004796     -0.000461
     -4.20376     -3.37906      7.78919         0.005528     -0.007304      0.004417
     -3.33677     -0.86730      7.87110         0.010229     -0.025245     -0.011914
     -1.75483      0.12969      9.79160         0.022220     -0.035452     -0.000466
     -1.74414      1.34428      2.42582        -0.002719     -0.010988     -0.000923
     -1.71505      1.12027      7.34384         0.031236     -0.029899     -0.026919
     -1.04184      1.89662      4.89507         0.008194      0.000496      0.000472
     -0.78577      3.52126      6.96728         0.019318      0.001617     -0.001967
     -0.73880     -1.33801      7.78516         0.007132      0.006185      0.001741
     -0.52666     -1.04465     11.90051        -0.003244     -0.003278      0.000791
     -4.49682      1.91099      9.65181        -0.363013     -0.267079      0.020507
      0.72476     -3.49407      7.69490        -0.011174     -0.008288      0.055075
      0.84535      5.57098      6.65895        -0.007341      0.007816      0.004515
      0.77365      1.09899      3.08174         0.006439     -0.030291      0.099978
      0.88064     -1.86707      9.83228         0.004539      0.003511     -0.002793
      0.88049      1.42476      6.68681         0.010681     -0.028849     -0.084194
      1.47748     -4.92114      9.80458        -0.009974     -0.013137      0.006177
      1.92764     -1.14733      7.53209        -0.000858      0.010252      0.000893
      1.93663     -0.55426      4.84868        -0.178389     -0.550847     -0.035756
     -2.09070      1.05507     12.22734        -0.007217     -0.023804      0.033125
     -5.85304     -1.32871      7.24015        -0.001165     -0.005935     -0.001428
     -1.74868      5.95601      7.16745         0.018820      0.012594     -0.022253
      3.38279      1.19639      3.39309        -0.030519     -0.071431      0.167357
      3.69393      0.89582      6.60637        -0.020577     -0.015485     -0.083278
      4.54223      3.39084      6.99035        -0.009294     -0.008325     -0.002098
     -4.60337     -1.83970      8.14790         0.000254      0.006849     -0.004074
     -1.87291     -0.24986      8.20130        -0.005492     -0.005074      0.000507
     -1.86751     -0.30519     11.36233         0.002841      0.006712     -0.007925
     -0.66294      5.03003      6.38439         0.023196     -0.027478     -0.030150
     -0.60780      1.96231      6.47289        -0.033781      0.014558      0.006854
     -0.56903      1.96928      3.34210        -0.046720      0.026399      0.005932
      0.73009     -1.93673      8.22360        -0.018760     -0.024112     -0.009354
      0.75628     -1.94215     11.43875        -0.004682      0.002111     -0.004875
      0.88328     -4.99654      8.30368         0.028136      0.011593      0.003610
      2.09062      0.23358      3.38610        -0.006357     -0.020401     -0.240179
      4.92888      1.87881      6.46483         0.014477      0.014589     -0.007375
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.43902615 eV

  ML energy  without entropy=     -319.43902615  ML energy(sigma->0) =     -319.43902615

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.18456740 E(eV): -.31943903E+03


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




--------------------------------------- Ionic step      106  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10851   -13.89600   -13.02405     1.29068    -0.71122    -0.23071
  in kB     -28.09469   -27.67150   -25.93516     2.57016    -1.41627    -0.45941
  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.   -28.095     -27.671     -25.935       2.570      -1.416      -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)
 -----------------------------------------------------------------------------------
      2.12507      0.22971      6.51642         0.004223      0.029434      0.235035
      0.31662     -4.20375      4.76246        -0.082751     -0.407000     -0.108402
      1.27718     -2.21436      4.80906         0.575468      1.390353      0.032211
      0.26815     -1.98348      5.15872         0.049009     -0.002570     -0.009995
      1.43568     -2.42880      3.75418         0.007181      0.031798      0.047812
      1.95754     -2.65647      5.53323         0.002494      0.057350     -0.029110
     -5.02627     -1.76512      9.71714        -0.004824     -0.004797     -0.000474
     -4.20375     -3.37906      7.78920         0.005587     -0.007366      0.004448
     -3.33676     -0.86732      7.87109         0.010297     -0.025414     -0.011993
     -1.75482      0.12967      9.79160         0.022456     -0.035806     -0.000473
     -1.74414      1.34427      2.42582        -0.002743     -0.011087     -0.000934
     -1.71503      1.12025      7.34383         0.031492     -0.030161     -0.027132
     -1.04183      1.89662      4.89507         0.008229      0.000520      0.000475
     -0.78575      3.52126      6.96728         0.019485      0.001602     -0.001977
     -0.73880     -1.33800      7.78516         0.007198      0.006211      0.001727
     -0.52666     -1.04465     11.90051        -0.003260     -0.003313      0.000803
     -4.49706      1.91082      9.65182        -0.364666     -0.268112      0.020681
      0.72475     -3.49407      7.69494        -0.011301     -0.008392      0.055566
      0.84535      5.57098      6.65895        -0.007406      0.007904      0.004547
      0.77365      1.09897      3.08180         0.006464     -0.030478      0.100781
      0.88064     -1.86707      9.83228         0.004577      0.003546     -0.002820
      0.88050      1.42474      6.68675         0.010749     -0.029057     -0.084906
      1.47747     -4.92114      9.80458        -0.010036     -0.013246      0.006237
      1.92764     -1.14733      7.53209        -0.000862      0.010282      0.000941
      1.93651     -0.55462      4.84865        -0.179567     -0.554216     -0.036104
     -2.09071      1.05506     12.22736        -0.007286     -0.024019      0.033399
     -5.85304     -1.32872      7.24015        -0.001173     -0.005975     -0.001433
     -1.74867      5.95602      7.16743         0.018983      0.012664     -0.022524
      3.38277      1.19634      3.39320        -0.030698     -0.071983      0.168654
      3.69392      0.89581      6.60631        -0.020711     -0.015593     -0.083968
      4.54222      3.39084      6.99035        -0.009376     -0.008394     -0.002118
     -4.60337     -1.83970      8.14790         0.000246      0.006872     -0.004118
     -1.87291     -0.24986      8.20130        -0.005506     -0.005201      0.000490
     -1.86751     -0.30518     11.36233         0.002903      0.006696     -0.007959
     -0.66294      5.03002      6.38437         0.023417     -0.027749     -0.030414
     -0.60781      1.96232      6.47289        -0.034013      0.014667      0.006860
     -0.56905      1.96929      3.34210        -0.047112      0.026613      0.005988
      0.73008     -1.93674      8.22360        -0.018923     -0.024309     -0.009428
      0.75628     -1.94215     11.43875        -0.004722      0.002116     -0.004922
      0.88329     -4.99653      8.30368         0.028339      0.011609      0.003733
      2.09062      0.23357      3.38601        -0.006433     -0.020681     -0.241739
      4.92888      1.87881      6.46482         0.014573      0.014685     -0.007445
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.44167840 eV

  ML energy  without entropy=     -319.44167840  ML energy(sigma->0) =     -319.44167840

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.18609300 E(eV): -.31944168E+03


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




--------------------------------------- Ionic step      107  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10802   -13.89731   -13.02117     1.28868    -0.70883    -0.23025
  in kB     -28.09371   -27.67412   -25.92944     2.56619    -1.41152    -0.45851
  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.   -28.094     -27.674     -25.929       2.566      -1.411      -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)
 -----------------------------------------------------------------------------------
      2.12507      0.22972      6.51651         0.004243      0.029523      0.236631
      0.31655     -4.20411      4.76236        -0.083371     -0.408233     -0.109258
      1.27768     -2.21313      4.80909         0.578260      1.397452      0.032428
      0.26833     -1.98349      5.15868         0.049647     -0.002418     -0.010081
      1.43571     -2.42869      3.75435         0.007193      0.032183      0.048378
      1.95755     -2.65627      5.53313         0.002397      0.057927     -0.029437
     -5.02628     -1.76512      9.71714        -0.004847     -0.004796     -0.000488
     -4.20375     -3.37907      7.78920         0.005645     -0.007427      0.004479
     -3.33675     -0.86733      7.87109         0.010365     -0.025582     -0.012071
     -1.75480      0.12965      9.79160         0.022692     -0.036159     -0.000479
     -1.74414      1.34427      2.42582        -0.002767     -0.011186     -0.000945
     -1.71501      1.12023      7.34381         0.031747     -0.030421     -0.027344
     -1.04182      1.89662      4.89507         0.008264      0.000544      0.000477
     -0.78574      3.52126      6.96728         0.019651      0.001585     -0.001988
     -0.73880     -1.33800      7.78516         0.007263      0.006237      0.001713
     -0.52666     -1.04465     11.90051        -0.003275     -0.003349      0.000815
     -4.49730      1.91064      9.65184        -0.366294     -0.269124      0.020855
      0.72474     -3.49408      7.69498        -0.011430     -0.008496      0.056057
      0.84534      5.57099      6.65896        -0.007470      0.007993      0.004578
      0.77366      1.09895      3.08187         0.006488     -0.030662      0.101580
      0.88065     -1.86707      9.83227         0.004615      0.003582     -0.002847
      0.88051      1.42472      6.68670         0.010815     -0.029262     -0.085616
      1.47746     -4.92115      9.80459        -0.010097     -0.013355      0.006297
      1.92764     -1.14732      7.53209        -0.000865      0.010310      0.000990
      1.93639     -0.55499      4.84863        -0.180728     -0.557532     -0.036453
     -2.09071      1.05504     12.22738        -0.007355     -0.024234      0.033673
     -5.85304     -1.32872      7.24015        -0.001182     -0.006015     -0.001439
     -1.74866      5.95603      7.16742         0.019144      0.012733     -0.022797
      3.38275      1.19630      3.39331        -0.030874     -0.072532      0.169944
      3.69390      0.89580      6.60626        -0.020843     -0.015699     -0.084654
      4.54222      3.39083      6.99034        -0.009458     -0.008462     -0.002139
     -4.60337     -1.83969      8.14790         0.000238      0.006895     -0.004162
     -1.87291     -0.24986      8.20130        -0.005519     -0.005330      0.000474
     -1.86751     -0.30518     11.36232         0.002966      0.006678     -0.007992
     -0.66293      5.03001      6.38436         0.023637     -0.028020     -0.030677
     -0.60783      1.96232      6.47290        -0.034243      0.014775      0.006864
     -0.56907      1.96930      3.34210        -0.047503      0.026825      0.006045
      0.73007     -1.93675      8.22359        -0.019086     -0.024506     -0.009501
      0.75628     -1.94215     11.43874        -0.004761      0.002120     -0.004969
      0.88330     -4.99653      8.30368         0.028539      0.011622      0.003858
      2.09062      0.23357      3.38592        -0.006508     -0.020962     -0.243283
      4.92889      1.87882      6.46482         0.014668      0.014779     -0.007515
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.44433905 eV

  ML energy  without entropy=     -319.44433905  ML energy(sigma->0) =     -319.44433905

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.18761580 E(eV): -.31944434E+03


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




--------------------------------------- Ionic step      108  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10747   -13.89862   -13.01827     1.28666    -0.70645    -0.22975
  in kB     -28.09261   -27.67672   -25.92365     2.56216    -1.40678    -0.45751
  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.   -28.093     -27.676     -25.924       2.562      -1.407      -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)
 -----------------------------------------------------------------------------------
      2.12507      0.22974      6.51660         0.004262      0.029610      0.238212
      0.31648     -4.20447      4.76226        -0.083989     -0.409432     -0.110111
      1.27819     -2.21191      4.80911         0.581003      1.404433      0.032642
      0.26850     -1.98350      5.15865         0.050286     -0.002261     -0.010166
      1.43573     -2.42858      3.75452         0.007206      0.032571      0.048941
      1.95756     -2.65607      5.53302         0.002301      0.058505     -0.029762
     -5.02628     -1.76513      9.71714        -0.004870     -0.004796     -0.000502
     -4.20375     -3.37907      7.78920         0.005704     -0.007487      0.004510
     -3.33675     -0.86735      7.87108         0.010433     -0.025749     -0.012148
     -1.75479      0.12962      9.79160         0.022927     -0.036512     -0.000485
     -1.74414      1.34426      2.42582        -0.002792     -0.011286     -0.000955
     -1.71499      1.12021      7.34379         0.032001     -0.030681     -0.027555
     -1.04182      1.89662      4.89507         0.008297      0.000568      0.000480
     -0.78573      3.52126      6.96728         0.019818      0.001568     -0.001999
     -0.73879     -1.33799      7.78517         0.007329      0.006261      0.001698
     -0.52667     -1.04466     11.90051        -0.003290     -0.003384      0.000828
     -4.49754      1.91046      9.65185        -0.367897     -0.270117      0.021029
      0.72473     -3.49408      7.69501        -0.011558     -0.008601      0.056545
      0.84534      5.57099      6.65896        -0.007535      0.008082      0.004610
      0.77366      1.09893      3.08193         0.006510     -0.030844      0.102375
      0.88065     -1.86707      9.83227         0.004653      0.003617     -0.002874
      0.88052      1.42470      6.68664         0.010869     -0.029466     -0.086330
      1.47746     -4.92116      9.80459        -0.010157     -0.013463      0.006357
      1.92764     -1.14731      7.53209        -0.000868      0.010338      0.001041
      1.93627     -0.55536      4.84860        -0.181873     -0.560794     -0.036802
     -2.09071      1.05503     12.22741        -0.007425     -0.024449      0.033945
     -5.85304     -1.32873      7.24015        -0.001191     -0.006054     -0.001445
     -1.74864      5.95603      7.16740         0.019306      0.012801     -0.023073
      3.38273      1.19625      3.39342        -0.031046     -0.073077      0.171228
      3.69389      0.89579      6.60620        -0.020973     -0.015804     -0.085338
      4.54221      3.39083      6.99034        -0.009539     -0.008529     -0.002160
     -4.60337     -1.83969      8.14790         0.000231      0.006917     -0.004206
     -1.87291     -0.24986      8.20130        -0.005532     -0.005459      0.000457
     -1.86751     -0.30518     11.36232         0.003029      0.006659     -0.008024
     -0.66292      5.03000      6.38435         0.023858     -0.028291     -0.030941
     -0.60784      1.96233      6.47290        -0.034460      0.014883      0.006876
     -0.56909      1.96931      3.34211        -0.047892      0.027035      0.006102
      0.73006     -1.93676      8.22359        -0.019248     -0.024702     -0.009572
      0.75628     -1.94215     11.43874        -0.004800      0.002124     -0.005016
      0.88331     -4.99653      8.30369         0.028739      0.011634      0.003984
      2.09061      0.23356      3.38583        -0.006584     -0.021243     -0.244809
      4.92889      1.87882      6.46482         0.014762      0.014873     -0.007585
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.44700796 eV

  ML energy  without entropy=     -319.44700796  ML energy(sigma->0) =     -319.44700796

      MLFF:  cpu time      0.0103: real time      0.0126
     LOOP+:  cpu time      0.0103: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.18913585 E(eV): -.31944701E+03


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




--------------------------------------- Ionic step      109  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10701   -13.89991   -13.01540     1.28460    -0.70409    -0.22931
  in kB     -28.09170   -27.67929   -25.91794     2.55805    -1.40207    -0.45663
  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.   -28.092     -27.679     -25.918       2.558      -1.402      -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)
 -----------------------------------------------------------------------------------
      2.12507      0.22975      6.51669         0.004280      0.029693      0.239779
      0.31640     -4.20483      4.76217        -0.084607     -0.410596     -0.110960
      1.27870     -2.21069      4.80914         0.583697      1.411295      0.032853
      0.26867     -1.98351      5.15861         0.050926     -0.002098     -0.010251
      1.43576     -2.42847      3.75469         0.007219      0.032962      0.049503
      1.95757     -2.65587      5.53292         0.002207      0.059084     -0.030086
     -5.02628     -1.76513      9.71714        -0.004892     -0.004795     -0.000517
     -4.20374     -3.37908      7.78921         0.005762     -0.007547      0.004540
     -3.33674     -0.86737      7.87107         0.010499     -0.025914     -0.012225
     -1.75477      0.12960      9.79160         0.023163     -0.036864     -0.000491
     -1.74415      1.34425      2.42582        -0.002816     -0.011384     -0.000965
     -1.71497      1.12019      7.34377         0.032253     -0.030941     -0.027765
     -1.04181      1.89662      4.89507         0.008329      0.000593      0.000483
     -0.78572      3.52126      6.96728         0.019984      0.001551     -0.002010
     -0.73879     -1.33799      7.78517         0.007394      0.006286      0.001683
     -0.52667     -1.04466     11.90051        -0.003305     -0.003419      0.000840
     -4.49778      1.91029      9.65186        -0.369474     -0.271091      0.021203
      0.72473     -3.49409      7.69505        -0.011686     -0.008706      0.057032
      0.84533      5.57100      6.65896        -0.007599      0.008171      0.004640
      0.77366      1.09891      3.08200         0.006530     -0.031024      0.103166
      0.88065     -1.86707      9.83227         0.004690      0.003653     -0.002901
      0.88052      1.42468      6.68658         0.010933     -0.029667     -0.087034
      1.47745     -4.92117      9.80459        -0.010217     -0.013571      0.006417
      1.92764     -1.14731      7.53209        -0.000870      0.010365      0.001094
      1.93615     -0.55572      4.84858        -0.183001     -0.564001     -0.037152
     -2.09072      1.05501     12.22743        -0.007494     -0.024664      0.034216
     -5.85304     -1.32873      7.24015        -0.001200     -0.006093     -0.001451
     -1.74863      5.95604      7.16739         0.019467      0.012868     -0.023350
      3.38271      1.19620      3.39353        -0.031216     -0.073618      0.172506
      3.69387      0.89578      6.60615        -0.021102     -0.015908     -0.086018
      4.54220      3.39082      6.99034        -0.009621     -0.008597     -0.002180
     -4.60337     -1.83969      8.14790         0.000223      0.006938     -0.004250
     -1.87291     -0.24986      8.20130        -0.005543     -0.005589      0.000439
     -1.86751     -0.30518     11.36232         0.003093      0.006639     -0.008055
     -0.66291      5.02999      6.38434         0.024079     -0.028561     -0.031204
     -0.60785      1.96233      6.47290        -0.034687      0.014989      0.006878
     -0.56911      1.96932      3.34211        -0.048280      0.027245      0.006159
      0.73006     -1.93677      8.22358        -0.019410     -0.024897     -0.009643
      0.75627     -1.94215     11.43874        -0.004840      0.002128     -0.005063
      0.88332     -4.99652      8.30369         0.028936      0.011644      0.004111
      2.09061      0.23355      3.38574        -0.006659     -0.021524     -0.246317
      4.92890      1.87883      6.46481         0.014855      0.014965     -0.007655
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.44968494 eV

  ML energy  without entropy=     -319.44968494  ML energy(sigma->0) =     -319.44968494

      MLFF:  cpu time      0.0110: real time      0.0118
     LOOP+:  cpu time      0.0110: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.19065322 E(eV): -.31944968E+03


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




--------------------------------------- Ionic step      110  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10657   -13.90119   -13.01254     1.28250    -0.70174    -0.22888
  in kB     -28.09082   -27.68185   -25.91225     2.55388    -1.39739    -0.45577
  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.   -28.091     -27.681     -25.912       2.554      -1.397      -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)
 -----------------------------------------------------------------------------------
      2.12508      0.22976      6.51678         0.004299      0.029774      0.241331
      0.31633     -4.20518      4.76207        -0.085223     -0.411726     -0.111805
      1.27920     -2.20947      4.80917         0.586343      1.418039      0.033063
      0.26885     -1.98352      5.15858         0.051565     -0.001930     -0.010335
      1.43578     -2.42835      3.75486         0.007234      0.033355      0.050063
      1.95758     -2.65566      5.53282         0.002114      0.059665     -0.030408
     -5.02629     -1.76513      9.71714        -0.004915     -0.004793     -0.000531
     -4.20374     -3.37908      7.78921         0.005820     -0.007607      0.004570
     -3.33673     -0.86738      7.87106         0.010566     -0.026078     -0.012301
     -1.75476      0.12958      9.79160         0.023399     -0.037216     -0.000498
     -1.74415      1.34424      2.42582        -0.002840     -0.011483     -0.000976
     -1.71495      1.12017      7.34376         0.032505     -0.031200     -0.027974
     -1.04181      1.89662      4.89507         0.008360      0.000618      0.000485
     -0.78570      3.52126      6.96728         0.020150      0.001533     -0.002021
     -0.73878     -1.33798      7.78517         0.007460      0.006310      0.001667
     -0.52667     -1.04466     11.90051        -0.003320     -0.003454      0.000853
     -4.49802      1.91011      9.65188        -0.371027     -0.272044      0.021376
      0.72472     -3.49409      7.69509        -0.011815     -0.008811      0.057518
      0.84533      5.57100      6.65896        -0.007662      0.008260      0.004671
      0.77367      1.09889      3.08207         0.006550     -0.031200      0.103952
      0.88066     -1.86706      9.83227         0.004728      0.003689     -0.002927
      0.88053      1.42466      6.68653         0.010997     -0.029866     -0.087734
      1.47744     -4.92118      9.80460        -0.010275     -0.013678      0.006477
      1.92764     -1.14730      7.53209        -0.000873      0.010391      0.001150
      1.93603     -0.55609      4.84856        -0.184112     -0.567152     -0.037503
     -2.09072      1.05499     12.22745        -0.007564     -0.024878      0.034486
     -5.85305     -1.32873      7.24015        -0.001208     -0.006132     -0.001456
     -1.74862      5.95605      7.16737         0.019627      0.012935     -0.023629
      3.38269      1.19615      3.39364        -0.031383     -0.074156      0.173777
      3.69386      0.89577      6.60609        -0.021229     -0.016011     -0.086695
      4.54220      3.39082      6.99034        -0.009702     -0.008664     -0.002201
     -4.60337     -1.83969      8.14789         0.000215      0.006958     -0.004295
     -1.87292     -0.24987      8.20130        -0.005555     -0.005720      0.000422
     -1.86751     -0.30517     11.36231         0.003157      0.006618     -0.008086
     -0.66290      5.02998      6.38433         0.024299     -0.028831     -0.031466
     -0.60786      1.96234      6.47290        -0.034912      0.015095      0.006879
     -0.56912      1.96933      3.34211        -0.048666      0.027453      0.006216
      0.73005     -1.93678      8.22358        -0.019571     -0.025091     -0.009713
      0.75627     -1.94214     11.43874        -0.004879      0.002131     -0.005111
      0.88333     -4.99652      8.30369         0.029131      0.011651      0.004240
      2.09061      0.23354      3.38565        -0.006734     -0.021806     -0.247807
      4.92890      1.87884      6.46481         0.014947      0.015057     -0.007725
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.45236982 eV

  ML energy  without entropy=     -319.45236982  ML energy(sigma->0) =     -319.45236982

      MLFF:  cpu time      0.0130: real time      0.0132
     LOOP+:  cpu time      0.0130: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.19216795 E(eV): -.31945237E+03


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




--------------------------------------- Ionic step      111  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10615   -13.90246   -13.00969     1.28037    -0.69939    -0.22845
  in kB     -28.08997   -27.68437   -25.90657     2.54964    -1.39272    -0.45493
  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.   -28.090     -27.684     -25.907       2.550      -1.393      -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)
 -----------------------------------------------------------------------------------
      2.12508      0.22977      6.51688         0.004317      0.029851      0.242869
      0.31626     -4.20554      4.76198        -0.085838     -0.412824     -0.112647
      1.27970     -2.20826      4.80920         0.588940      1.424663      0.033269
      0.26903     -1.98352      5.15854         0.052204     -0.001756     -0.010417
      1.43581     -2.42824      3.75503         0.007249      0.033750      0.050621
      1.95759     -2.65546      5.53271         0.002022      0.060248     -0.030728
     -5.02629     -1.76514      9.71714        -0.004937     -0.004791     -0.000547
     -4.20373     -3.37909      7.78921         0.005878     -0.007666      0.004600
     -3.33673     -0.86740      7.87105         0.010632     -0.026241     -0.012376
     -1.75474      0.12955      9.79160         0.023634     -0.037567     -0.000504
     -1.74415      1.34424      2.42582        -0.002865     -0.011581     -0.000986
     -1.71493      1.12015      7.34374         0.032755     -0.031458     -0.028182
     -1.04180      1.89662      4.89507         0.008391      0.000644      0.000488
     -0.78569      3.52126      6.96727         0.020316      0.001515     -0.002032
     -0.73878     -1.33798      7.78517         0.007525      0.006333      0.001651
     -0.52667     -1.04466     11.90051        -0.003334     -0.003490      0.000866
     -4.49826      1.90993      9.65189        -0.372555     -0.272979      0.021549
      0.72471     -3.49410      7.69512        -0.011944     -0.008916      0.058003
      0.84532      5.57101      6.65897        -0.007726      0.008348      0.004702
      0.77367      1.09887      3.08214         0.006568     -0.031375      0.104735
      0.88066     -1.86706      9.83227         0.004765      0.003724     -0.002954
      0.88054      1.42464      6.68647         0.011059     -0.030063     -0.088431
      1.47744     -4.92119      9.80460        -0.010332     -0.013785      0.006537
      1.92764     -1.14729      7.53209        -0.000875      0.010415      0.001207
      1.93591     -0.55645      4.84853        -0.185205     -0.570248     -0.037854
     -2.09073      1.05498     12.22747        -0.007633     -0.025091      0.034754
     -5.85305     -1.32874      7.24015        -0.001217     -0.006171     -0.001462
     -1.74861      5.95606      7.16736         0.019787      0.013001     -0.023910
      3.38267      1.19611      3.39376        -0.031546     -0.074690      0.175041
      3.69385      0.89576      6.60604        -0.021353     -0.016113     -0.087369
      4.54219      3.39081      6.99034        -0.009784     -0.008731     -0.002222
     -4.60337     -1.83968      8.14789         0.000207      0.006977     -0.004339
     -1.87292     -0.24987      8.20130        -0.005565     -0.005852      0.000404
     -1.86750     -0.30517     11.36231         0.003221      0.006596     -0.008117
     -0.66289      5.02997      6.38432         0.024520     -0.029101     -0.031728
     -0.60788      1.96234      6.47291        -0.035135      0.015199      0.006879
     -0.56914      1.96934      3.34211        -0.049050      0.027660      0.006273
      0.73004     -1.93679      8.22358        -0.019733     -0.025285     -0.009782
      0.75627     -1.94214     11.43874        -0.004918      0.002134     -0.005158
      0.88334     -4.99651      8.30369         0.029324      0.011657      0.004370
      2.09061      0.23353      3.38555        -0.006809     -0.022089     -0.249280
      4.92891      1.87884      6.46481         0.015038      0.015147     -0.007795
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.45506243 eV

  ML energy  without entropy=     -319.45506243  ML energy(sigma->0) =     -319.45506243

      MLFF:  cpu time      0.0146: real time      0.0177
     LOOP+:  cpu time      0.0146: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.19368010 E(eV): -.31945506E+03


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




--------------------------------------- Ionic step      112  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10574   -13.90371   -13.00684     1.27821    -0.69706    -0.22804
  in kB     -28.08915   -27.68686   -25.90090     2.54534    -1.38807    -0.45410
  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.   -28.089     -27.686     -25.901       2.546      -1.388      -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)
 -----------------------------------------------------------------------------------
      2.12508      0.22978      6.51697         0.004335      0.029925      0.244393
      0.31618     -4.20589      4.76188        -0.086453     -0.413888     -0.113485
      1.28021     -2.20704      4.80923         0.591488      1.431169      0.033474
      0.26920     -1.98353      5.15851         0.052843     -0.001577     -0.010499
      1.43583     -2.42812      3.75520         0.007266      0.034148      0.051176
      1.95759     -2.65525      5.53261         0.001932      0.060832     -0.031047
     -5.02629     -1.76514      9.71714        -0.004958     -0.004789     -0.000562
     -4.20373     -3.37909      7.78921         0.005936     -0.007725      0.004630
     -3.33672     -0.86742      7.87105         0.010697     -0.026403     -0.012451
     -1.75473      0.12953      9.79160         0.023869     -0.037918     -0.000511
     -1.74415      1.34423      2.42582        -0.002889     -0.011680     -0.000996
     -1.71491      1.12013      7.34372         0.033005     -0.031715     -0.028388
     -1.04180      1.89662      4.89507         0.008420      0.000670      0.000491
     -0.78568      3.52126      6.96727         0.020481      0.001496     -0.002043
     -0.73877     -1.33798      7.78517         0.007590      0.006356      0.001635
     -0.52667     -1.04467     11.90051        -0.003348     -0.003525      0.000879
     -4.49850      1.90976      9.65190        -0.374059     -0.273895      0.021722
      0.72470     -3.49410      7.69516        -0.012073     -0.009022      0.058485
      0.84532      5.57101      6.65897        -0.007789      0.008437      0.004732
      0.77368      1.09885      3.08220         0.006585     -0.031547      0.105513
      0.88066     -1.86706      9.83226         0.004802      0.003760     -0.002980
      0.88054      1.42462      6.68641         0.011120     -0.030258     -0.089125
      1.47743     -4.92120      9.80461        -0.010388     -0.013891      0.006597
      1.92764     -1.14729      7.53209        -0.000876      0.010439      0.001267
      1.93580     -0.55682      4.84851        -0.186281     -0.573287     -0.038205
     -2.09073      1.05496     12.22750        -0.007703     -0.025305      0.035022
     -5.85305     -1.32874      7.24014        -0.001225     -0.006210     -0.001468
     -1.74859      5.95607      7.16734         0.019947      0.013066     -0.024194
      3.38265      1.19606      3.39387        -0.031707     -0.075220      0.176299
      3.69383      0.89575      6.60598        -0.021476     -0.016214     -0.088040
      4.54218      3.39081      6.99034        -0.009865     -0.008797     -0.002242
     -4.60337     -1.83968      8.14789         0.000199      0.006996     -0.004384
     -1.87292     -0.24987      8.20130        -0.005575     -0.005986      0.000385
     -1.86750     -0.30517     11.36231         0.003286      0.006573     -0.008146
     -0.66288      5.02996      6.38430         0.024740     -0.029370     -0.031990
     -0.60789      1.96235      6.47291        -0.035356      0.015303      0.006877
     -0.56916      1.96935      3.34212        -0.049432      0.027865      0.006330
      0.73004     -1.93680      8.22357        -0.019894     -0.025478     -0.009850
      0.75627     -1.94214     11.43873        -0.004957      0.002137     -0.005205
      0.88335     -4.99651      8.30369         0.029516      0.011661      0.004502
      2.09060      0.23353      3.38546        -0.006883     -0.022372     -0.250735
      4.92891      1.87885      6.46481         0.015128      0.015237     -0.007865
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.45776259 eV

  ML energy  without entropy=     -319.45776259  ML energy(sigma->0) =     -319.45776259

      MLFF:  cpu time      0.0177: real time      0.0183
     LOOP+:  cpu time      0.0177: real time      0.0183

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.19518973 E(eV): -.31945776E+03


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




--------------------------------------- Ionic step      113  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10534   -13.90494   -13.00400     1.27603    -0.69473    -0.22763
  in kB     -28.08837   -27.68931   -25.89523     2.54099    -1.38344    -0.45328
  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.   -28.088     -27.689     -25.895       2.541      -1.383      -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)
 -----------------------------------------------------------------------------------
      2.12508      0.22979      6.51706         0.004353      0.029996      0.245902
      0.31611     -4.20624      4.76179        -0.087066     -0.414919     -0.114320
      1.28071     -2.20583      4.80926         0.593988      1.437556      0.033676
      0.26938     -1.98354      5.15847         0.053482     -0.001393     -0.010580
      1.43586     -2.42801      3.75538         0.007283      0.034549      0.051730
      1.95760     -2.65505      5.53250         0.001844      0.061417     -0.031363
     -5.02630     -1.76514      9.71714        -0.004980     -0.004786     -0.000578
     -4.20373     -3.37910      7.78922         0.005994     -0.007783      0.004659
     -3.33671     -0.86744      7.87104         0.010762     -0.026564     -0.012525
     -1.75471      0.12950      9.79160         0.024105     -0.038269     -0.000517
     -1.74415      1.34422      2.42582        -0.002914     -0.011778     -0.001006
     -1.71488      1.12011      7.34370         0.033253     -0.031972     -0.028594
     -1.04179      1.89662      4.89507         0.008448      0.000697      0.000494
     -0.78566      3.52126      6.96727         0.020647      0.001477     -0.002053
     -0.73877     -1.33797      7.78517         0.007655      0.006378      0.001618
     -0.52668     -1.04467     11.90051        -0.003362     -0.003561      0.000892
     -4.49874      1.90959      9.65192        -0.375539     -0.274792      0.021895
      0.72470     -3.49411      7.69520        -0.012203     -0.009127      0.058967
      0.84531      5.57102      6.65897        -0.007851      0.008526      0.004762
      0.77368      1.09883      3.08227         0.006600     -0.031716      0.106287
      0.88067     -1.86706      9.83226         0.004839      0.003796     -0.003006
      0.88055      1.42460      6.68636         0.011180     -0.030451     -0.089816
      1.47742     -4.92121      9.80461        -0.010443     -0.013997      0.006657
      1.92764     -1.14728      7.53209        -0.000877      0.010462      0.001329
      1.93568     -0.55718      4.84848        -0.187339     -0.576268     -0.038557
     -2.09074      1.05495     12.22752        -0.007773     -0.025517      0.035288
     -5.85305     -1.32874      7.24014        -0.001234     -0.006248     -0.001473
     -1.74858      5.95608      7.16733         0.020106      0.013131     -0.024479
      3.38263      1.19601      3.39398        -0.031864     -0.075747      0.177550
      3.69382      0.89574      6.60592        -0.021597     -0.016313     -0.088707
      4.54218      3.39080      6.99034        -0.009946     -0.008863     -0.002263
     -4.60337     -1.83968      8.14789         0.000191      0.007014     -0.004428
     -1.87292     -0.24987      8.20130        -0.005584     -0.006120      0.000367
     -1.86750     -0.30517     11.36230         0.003351      0.006548     -0.008175
     -0.66287      5.02994      6.38429         0.024960     -0.029639     -0.032251
     -0.60790      1.96236      6.47291        -0.035575      0.015405      0.006875
     -0.56918      1.96936      3.34212        -0.049813      0.028070      0.006388
      0.73003     -1.93681      8.22357        -0.020054     -0.025670     -0.009917
      0.75627     -1.94214     11.43873        -0.004996      0.002139     -0.005252
      0.88336     -4.99650      8.30369         0.029705      0.011662      0.004634
      2.09060      0.23352      3.38537        -0.006956     -0.022656     -0.252173
      4.92892      1.87885      6.46480         0.015218      0.015325     -0.007935
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.46047013 eV

  ML energy  without entropy=     -319.46047013  ML energy(sigma->0) =     -319.46047013

      MLFF:  cpu time      0.0176: real time      0.0193
     LOOP+:  cpu time      0.0176: real time      0.0193

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.19669689 E(eV): -.31946047E+03


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




--------------------------------------- Ionic step      114  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10496   -13.90615   -13.00115     1.27381    -0.69242    -0.22723
  in kB     -28.08760   -27.69172   -25.88957     2.53658    -1.37883    -0.45248
  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.   -28.088     -27.691     -25.890       2.537      -1.379      -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)
 -----------------------------------------------------------------------------------
      2.12508      0.22980      6.51715         0.004370      0.030064      0.247396
      0.31604     -4.20659      4.76169        -0.087678     -0.415919     -0.115151
      1.28121     -2.20462      4.80928         0.596439      1.443823      0.033875
      0.26956     -1.98354      5.15844         0.054121     -0.001203     -0.010660
      1.43588     -2.42789      3.75555         0.007301      0.034952      0.052281
      1.95761     -2.65484      5.53240         0.001757      0.062004     -0.031677
     -5.02630     -1.76514      9.71714        -0.005001     -0.004783     -0.000594
     -4.20372     -3.37910      7.78922         0.006052     -0.007840      0.004688
     -3.33670     -0.86745      7.87103         0.010827     -0.026723     -0.012598
     -1.75470      0.12948      9.79160         0.024340     -0.038618     -0.000524
     -1.74415      1.34422      2.42582        -0.002938     -0.011875     -0.001015
     -1.71486      1.12009      7.34368         0.033500     -0.032229     -0.028798
     -1.04179      1.89662      4.89507         0.008476      0.000724      0.000497
     -0.78565      3.52127      6.96727         0.020812      0.001457     -0.002064
     -0.73876     -1.33797      7.78517         0.007720      0.006400      0.001601
     -0.52668     -1.04467     11.90051        -0.003375     -0.003596      0.000906
     -4.49897      1.90941      9.65193        -0.376995     -0.275670      0.022067
      0.72469     -3.49412      7.69524        -0.012332     -0.009233      0.059447
      0.84531      5.57102      6.65898        -0.007914      0.008614      0.004791
      0.77369      1.09881      3.08234         0.006614     -0.031883      0.107057
      0.88067     -1.86705      9.83226         0.004876      0.003832     -0.003032
      0.88056      1.42458      6.68630         0.011239     -0.030642     -0.090504
      1.47742     -4.92121      9.80461        -0.010497     -0.014103      0.006717
      1.92764     -1.14727      7.53209        -0.000878      0.010484      0.001393
      1.93556     -0.55755      4.84846        -0.188379     -0.579192     -0.038909
     -2.09074      1.05493     12.22754        -0.007842     -0.025730      0.035553
     -5.85305     -1.32875      7.24014        -0.001242     -0.006286     -0.001478
     -1.74857      5.95608      7.16731         0.020265      0.013195     -0.024766
      3.38261      1.19596      3.39409        -0.032018     -0.076269      0.178795
      3.69381      0.89573      6.60587        -0.021716     -0.016411     -0.089372
      4.54217      3.39079      6.99033        -0.010026     -0.008928     -0.002284
     -4.60337     -1.83968      8.14789         0.000183      0.007032     -0.004473
     -1.87292     -0.24988      8.20130        -0.005593     -0.006255      0.000348
     -1.86750     -0.30516     11.36230         0.003416      0.006523     -0.008204
     -0.66286      5.02993      6.38428         0.025181     -0.029908     -0.032512
     -0.60791      1.96236      6.47291        -0.035792      0.015507      0.006871
     -0.56919      1.96937      3.34212        -0.050192      0.028273      0.006446
      0.73002     -1.93682      8.22357        -0.020215     -0.025861     -0.009984
      0.75627     -1.94214     11.43873        -0.005034      0.002141     -0.005299
      0.88337     -4.99650      8.30370         0.029892      0.011662      0.004769
      2.09060      0.23351      3.38528        -0.007030     -0.022940     -0.253592
      4.92893      1.87886      6.46480         0.015306      0.015413     -0.008005
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.46318488 eV

  ML energy  without entropy=     -319.46318488  ML energy(sigma->0) =     -319.46318488

      MLFF:  cpu time      0.0157: real time      0.0159
     LOOP+:  cpu time      0.0157: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.19820163 E(eV): -.31946318E+03


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




--------------------------------------- Ionic step      115  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10459   -13.90734   -12.99831     1.27157    -0.69011    -0.22683
  in kB     -28.08687   -27.69408   -25.88391     2.53211    -1.37424    -0.45170
  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.   -28.087     -27.694     -25.884       2.532      -1.374      -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)
 -----------------------------------------------------------------------------------
      2.12508      0.22982      6.51724         0.004387      0.030129      0.248876
      0.31596     -4.20694      4.76159        -0.088290     -0.416886     -0.115979
      1.28170     -2.20342      4.80931         0.598842      1.449970      0.034073
      0.26974     -1.98355      5.15840         0.054759     -0.001008     -0.010739
      1.43591     -2.42778      3.75572         0.007320      0.035357      0.052829
      1.95761     -2.65463      5.53229         0.001672      0.062592     -0.031990
     -5.02630     -1.76515      9.71714        -0.005022     -0.004780     -0.000611
     -4.20372     -3.37911      7.78922         0.006110     -0.007897      0.004717
     -3.33670     -0.86747      7.87102         0.010891     -0.026881     -0.012671
     -1.75468      0.12946      9.79160         0.024575     -0.038968     -0.000531
     -1.74416      1.34421      2.42582        -0.002963     -0.011973     -0.001025
     -1.71484      1.12007      7.34367         0.033746     -0.032484     -0.029002
     -1.04178      1.89662      4.89507         0.008502      0.000751      0.000500
     -0.78564      3.52127      6.96727         0.020978      0.001437     -0.002075
     -0.73876     -1.33796      7.78517         0.007785      0.006421      0.001583
     -0.52668     -1.04467     11.90051        -0.003388     -0.003632      0.000919
     -4.49921      1.90924      9.65195        -0.378427     -0.276530      0.022239
      0.72468     -3.49412      7.69527        -0.012462     -0.009339      0.059925
      0.84530      5.57103      6.65898        -0.007976      0.008703      0.004820
      0.77369      1.09879      3.08240         0.006627     -0.032047      0.107823
      0.88067     -1.86705      9.83226         0.004913      0.003868     -0.003058
      0.88057      1.42456      6.68624         0.011297     -0.030830     -0.091188
      1.47741     -4.92122      9.80462        -0.010550     -0.014208      0.006777
      1.92764     -1.14727      7.53209        -0.000878      0.010505      0.001459
      1.93544     -0.55791      4.84843        -0.189400     -0.582058     -0.039262
     -2.09075      1.05491     12.22756        -0.007912     -0.025942      0.035817
     -5.85305     -1.32875      7.24014        -0.001251     -0.006324     -0.001484
     -1.74856      5.95609      7.16730         0.020423      0.013258     -0.025056
      3.38259      1.19592      3.39420        -0.032169     -0.076789      0.180033
      3.69379      0.89572      6.60581        -0.021833     -0.016508     -0.090033
      4.54217      3.39079      6.99033        -0.010107     -0.008993     -0.002304
     -4.60337     -1.83967      8.14789         0.000174      0.007048     -0.004518
     -1.87293     -0.24988      8.20130        -0.005601     -0.006391      0.000329
     -1.86750     -0.30516     11.36230         0.003482      0.006496     -0.008232
     -0.66286      5.02992      6.38427         0.025401     -0.030176     -0.032772
     -0.60793      1.96237      6.47292        -0.036007      0.015608      0.006866
     -0.56921      1.96938      3.34212        -0.050569      0.028475      0.006504
      0.73001     -1.93683      8.22356        -0.020375     -0.026052     -0.010049
      0.75626     -1.94214     11.43873        -0.005073      0.002143     -0.005346
      0.88338     -4.99650      8.30370         0.030078      0.011659      0.004904
      2.09060      0.23350      3.38519        -0.007103     -0.023224     -0.254994
      4.92893      1.87886      6.46480         0.015393      0.015499     -0.008076
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.46590666 eV

  ML energy  without entropy=     -319.46590666  ML energy(sigma->0) =     -319.46590666

      MLFF:  cpu time      0.0161: real time      0.0181
     LOOP+:  cpu time      0.0161: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.19970400 E(eV): -.31946591E+03


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




--------------------------------------- Ionic step      116  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10423   -13.90850   -12.99547     1.26930    -0.68781    -0.22645
  in kB     -28.08616   -27.69639   -25.87826     2.52760    -1.36966    -0.45093
  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.   -28.086     -27.696     -25.878       2.528      -1.370      -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)
 -----------------------------------------------------------------------------------
      2.12509      0.22983      6.51734         0.004405      0.030191      0.250341
      0.31589     -4.20728      4.76150        -0.088901     -0.417822     -0.116803
      1.28220     -2.20221      4.80934         0.601196      1.455998      0.034267
      0.26992     -1.98355      5.15836         0.055397     -0.000807     -0.010817
      1.43593     -2.42766      3.75590         0.007341      0.035765      0.053375
      1.95762     -2.65443      5.53219         0.001589      0.063182     -0.032300
     -5.02631     -1.76515      9.71714        -0.005043     -0.004776     -0.000627
     -4.20372     -3.37911      7.78923         0.006168     -0.007954      0.004746
     -3.33669     -0.86749      7.87101         0.010955     -0.027038     -0.012744
     -1.75466      0.12943      9.79160         0.024810     -0.039316     -0.000538
     -1.74416      1.34420      2.42581        -0.002987     -0.012070     -0.001035
     -1.71482      1.12005      7.34365         0.033991     -0.032739     -0.029204
     -1.04178      1.89662      4.89507         0.008527      0.000779      0.000503
     -0.78563      3.52127      6.96727         0.021143      0.001417     -0.002086
     -0.73875     -1.33796      7.78517         0.007850      0.006442      0.001565
     -0.52668     -1.04467     11.90051        -0.003401     -0.003667      0.000933
     -4.49945      1.90907      9.65196        -0.379836     -0.277372      0.022411
      0.72467     -3.49413      7.69531        -0.012592     -0.009445      0.060402
      0.84530      5.57104      6.65898        -0.008037      0.008791      0.004850
      0.77369      1.09877      3.08247         0.006638     -0.032209      0.108584
      0.88067     -1.86705      9.83226         0.004950      0.003905     -0.003084
      0.88057      1.42454      6.68619         0.011353     -0.031017     -0.091870
      1.47740     -4.92123      9.80462        -0.010602     -0.014312      0.006837
      1.92764     -1.14726      7.53209        -0.000879      0.010525      0.001527
      1.93532     -0.55827      4.84841        -0.190402     -0.584864     -0.039616
     -2.09075      1.05490     12.22758        -0.007982     -0.026154      0.036080
     -5.85305     -1.32876      7.24014        -0.001259     -0.006362     -0.001489
     -1.74854      5.95610      7.16728         0.020581      0.013320     -0.025348
      3.38257      1.19587      3.39432        -0.032317     -0.077304      0.181264
      3.69378      0.89571      6.60576        -0.021948     -0.016604     -0.090691
      4.54216      3.39078      6.99033        -0.010188     -0.009058     -0.002325
     -4.60337     -1.83967      8.14788         0.000166      0.007064     -0.004563
     -1.87293     -0.24988      8.20130        -0.005608     -0.006528      0.000309
     -1.86750     -0.30516     11.36230         0.003548      0.006468     -0.008259
     -0.66285      5.02991      6.38426         0.025621     -0.030444     -0.033032
     -0.60794      1.96237      6.47292        -0.036220      0.015708      0.006860
     -0.56923      1.96939      3.34212        -0.050945      0.028676      0.006562
      0.73001     -1.93683      8.22356        -0.020534     -0.026242     -0.010113
      0.75626     -1.94214     11.43873        -0.005111      0.002145     -0.005392
      0.88339     -4.99649      8.30370         0.030261      0.011655      0.005041
      2.09059      0.23349      3.38510        -0.007175     -0.023508     -0.256378
      4.92894      1.87887      6.46479         0.015479      0.015585     -0.008146
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.46863529 eV

  ML energy  without entropy=     -319.46863529  ML energy(sigma->0) =     -319.46863529

      MLFF:  cpu time      0.0132: real time      0.0174
     LOOP+:  cpu time      0.0132: real time      0.0174

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.20120404 E(eV): -.31946864E+03


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




--------------------------------------- Ionic step      117  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10388   -13.90963   -12.99264     1.26701    -0.68553    -0.22607
  in kB     -28.08546   -27.69865   -25.87261     2.52303    -1.36511    -0.45018
  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.   -28.085     -27.698     -25.873       2.523      -1.365      -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)
 -----------------------------------------------------------------------------------
      2.12509      0.22984      6.51743         0.004422      0.030250      0.251792
      0.31582     -4.20763      4.76140        -0.089511     -0.418727     -0.117623
      1.28270     -2.20101      4.80937         0.603501      1.461906      0.034460
      0.27010     -1.98355      5.15833         0.056034     -0.000600     -0.010894
      1.43596     -2.42754      3.75607         0.007362      0.036175      0.053919
      1.95762     -2.65422      5.53208         0.001507      0.063773     -0.032608
     -5.02631     -1.76515      9.71714        -0.005064     -0.004772     -0.000645
     -4.20371     -3.37912      7.78923         0.006225     -0.008010      0.004774
     -3.33668     -0.86750      7.87101         0.011018     -0.027194     -0.012815
     -1.75465      0.12941      9.79160         0.025044     -0.039665     -0.000545
     -1.74416      1.34419      2.42581        -0.003012     -0.012167     -0.001044
     -1.71480      1.12003      7.34363         0.034235     -0.032993     -0.029406
     -1.04177      1.89662      4.89507         0.008552      0.000807      0.000506
     -0.78561      3.52127      6.96727         0.021308      0.001395     -0.002097
     -0.73875     -1.33796      7.78518         0.007915      0.006462      0.001547
     -0.52669     -1.04468     11.90051        -0.003414     -0.003703      0.000947
     -4.49968      1.90889      9.65197        -0.381222     -0.278197      0.022582
      0.72467     -3.49413      7.69535        -0.012723     -0.009551      0.060877
      0.84529      5.57104      6.65899        -0.008099      0.008879      0.004878
      0.77370      1.09875      3.08254         0.006647     -0.032368      0.109341
      0.88068     -1.86705      9.83226         0.004986      0.003941     -0.003109
      0.88058      1.42452      6.68613         0.011409     -0.031201     -0.092548
      1.47740     -4.92124      9.80463        -0.010653     -0.014417      0.006897
      1.92764     -1.14725      7.53209        -0.000878      0.010544      0.001598
      1.93520     -0.55863      4.84839        -0.191386     -0.587611     -0.039970
     -2.09076      1.05488     12.22761        -0.008051     -0.026365      0.036342
     -5.85305     -1.32876      7.24014        -0.001267     -0.006400     -0.001494
     -1.74853      5.95611      7.16727         0.020738      0.013382     -0.025642
      3.38255      1.19582      3.39443        -0.032461     -0.077815      0.182489
      3.69377      0.89570      6.60570        -0.022061     -0.016699     -0.091345
      4.54215      3.39078      6.99033        -0.010268     -0.009123     -0.002345
     -4.60337     -1.83967      8.14788         0.000158      0.007079     -0.004608
     -1.87293     -0.24988      8.20130        -0.005615     -0.006666      0.000289
     -1.86750     -0.30516     11.36229         0.003615      0.006439     -0.008285
     -0.66284      5.02990      6.38425         0.025841     -0.030712     -0.033291
     -0.60795      1.96238      6.47292        -0.036431      0.015807      0.006853
     -0.56925      1.96940      3.34213        -0.051319      0.028875      0.006621
      0.73000     -1.93684      8.22356        -0.020694     -0.026431     -0.010176
      0.75626     -1.94214     11.43873        -0.005149      0.002146     -0.005439
      0.88340     -4.99649      8.30370         0.030443      0.011648      0.005180
      2.09059      0.23349      3.38501        -0.007247     -0.023793     -0.257744
      4.92894      1.87887      6.46479         0.015564      0.015669     -0.008217
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.47137061 eV

  ML energy  without entropy=     -319.47137061  ML energy(sigma->0) =     -319.47137061

      MLFF:  cpu time      0.0104: real time      0.0128
     LOOP+:  cpu time      0.0104: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.20270181 E(eV): -.31947137E+03


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




--------------------------------------- Ionic step      118  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10355   -13.91075   -12.98980     1.26469    -0.68325    -0.22570
  in kB     -28.08479   -27.70088   -25.86697     2.51841    -1.36058    -0.44944
  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.   -28.085     -27.700     -25.867       2.519      -1.361      -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)
 -----------------------------------------------------------------------------------
      2.12509      0.22985      6.51752         0.004439      0.030306      0.253228
      0.31574     -4.20797      4.76131        -0.090120     -0.419601     -0.118440
      1.28319     -2.19981      4.80940         0.605757      1.467695      0.034651
      0.27029     -1.98355      5.15829         0.056671     -0.000388     -0.010970
      1.43598     -2.42742      3.75625         0.007384      0.036588      0.054459
      1.95763     -2.65401      5.53197         0.001428      0.064365     -0.032914
     -5.02631     -1.76516      9.71714        -0.005084     -0.004767     -0.000662
     -4.20371     -3.37912      7.78923         0.006283     -0.008066      0.004802
     -3.33668     -0.86752      7.87100         0.011081     -0.027349     -0.012886
     -1.75463      0.12938      9.79160         0.025279     -0.040012     -0.000552
     -1.74416      1.34419      2.42581        -0.003037     -0.012264     -0.001053
     -1.71478      1.12000      7.34361         0.034478     -0.033247     -0.029606
     -1.04177      1.89662      4.89507         0.008575      0.000836      0.000509
     -0.78560      3.52127      6.96726         0.021474      0.001374     -0.002107
     -0.73874     -1.33795      7.78518         0.007980      0.006482      0.001528
     -0.52669     -1.04468     11.90051        -0.003426     -0.003739      0.000961
     -4.49992      1.90872      9.65199        -0.382585     -0.279003      0.022753
      0.72466     -3.49414      7.69539        -0.012853     -0.009657      0.061351
      0.84529      5.57105      6.65899        -0.008160      0.008966      0.004906
      0.77370      1.09873      3.08260         0.006656     -0.032525      0.110094
      0.88068     -1.86704      9.83225         0.005023      0.003977     -0.003135
      0.88059      1.42451      6.68607         0.011463     -0.031382     -0.093224
      1.47739     -4.92125      9.80463        -0.010703     -0.014521      0.006957
      1.92763     -1.14725      7.53210        -0.000878      0.010562      0.001671
      1.93509     -0.55900      4.84836        -0.192350     -0.590297     -0.040325
     -2.09076      1.05487     12.22763        -0.008121     -0.026576      0.036602
     -5.85305     -1.32876      7.24014        -0.001275     -0.006437     -0.001499
     -1.74852      5.95612      7.16725         0.020895      0.013444     -0.025938
      3.38253      1.19577      3.39454        -0.032602     -0.078323      0.183707
      3.69375      0.89569      6.60564        -0.022172     -0.016792     -0.091997
      4.54215      3.39077      6.99033        -0.010348     -0.009187     -0.002366
     -4.60337     -1.83967      8.14788         0.000150      0.007094     -0.004653
     -1.87293     -0.24988      8.20130        -0.005621     -0.006805      0.000269
     -1.86750     -0.30516     11.36229         0.003682      0.006410     -0.008311
     -0.66283      5.02989      6.38424         0.026061     -0.030979     -0.033551
     -0.60797      1.96238      6.47292        -0.036641      0.015905      0.006845
     -0.56927      1.96941      3.34213        -0.051691      0.029073      0.006679
      0.72999     -1.93685      8.22355        -0.020853     -0.026620     -0.010238
      0.75626     -1.94214     11.43872        -0.005187      0.002146     -0.005486
      0.88342     -4.99648      8.30370         0.030622      0.011639      0.005319
      2.09059      0.23348      3.38492        -0.007318     -0.024078     -0.259092
      4.92895      1.87888      6.46479         0.015649      0.015753     -0.008288
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.47411244 eV

  ML energy  without entropy=     -319.47411244  ML energy(sigma->0) =     -319.47411244

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.20419735 E(eV): -.31947411E+03


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




--------------------------------------- Ionic step      119  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10322   -13.91183   -12.98697     1.26235    -0.68098    -0.22533
  in kB     -28.08414   -27.70302   -25.86133     2.51375    -1.35606    -0.44871
  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.   -28.084     -27.703     -25.861       2.514      -1.356      -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)
 -----------------------------------------------------------------------------------
      2.12509      0.22986      6.51761         0.004455      0.030360      0.254649
      0.31567     -4.20831      4.76121        -0.090728     -0.420444     -0.119254
      1.28369     -2.19861      4.80943         0.607964      1.473362      0.034838
      0.27047     -1.98356      5.15826         0.057307     -0.000170     -0.011045
      1.43600     -2.42730      3.75643         0.007408      0.037003      0.054997
      1.95763     -2.65380      5.53187         0.001351      0.064959     -0.033217
     -5.02631     -1.76516      9.71714        -0.005105     -0.004763     -0.000680
     -4.20370     -3.37913      7.78924         0.006340     -0.008122      0.004830
     -3.33667     -0.86754      7.87099         0.011143     -0.027502     -0.012956
     -1.75462      0.12936      9.79160         0.025513     -0.040359     -0.000559
     -1.74416      1.34418      2.42581        -0.003062     -0.012361     -0.001063
     -1.71476      1.11998      7.34359         0.034719     -0.033500     -0.029805
     -1.04176      1.89663      4.89507         0.008597      0.000865      0.000512
     -0.78559      3.52127      6.96726         0.021639      0.001352     -0.002118
     -0.73874     -1.33795      7.78518         0.008044      0.006502      0.001509
     -0.52669     -1.04468     11.90051        -0.003438     -0.003774      0.000975
     -4.50015      1.90855      9.65200        -0.383926     -0.279792      0.022924
      0.72465     -3.49415      7.69542        -0.012984     -0.009764      0.061823
      0.84528      5.57105      6.65899        -0.008220      0.009054      0.004935
      0.77371      1.09871      3.08267         0.006662     -0.032679      0.110842
      0.88068     -1.86704      9.83225         0.005059      0.004013     -0.003160
      0.88059      1.42449      6.68602         0.011516     -0.031562     -0.093896
      1.47739     -4.92126      9.80464        -0.010751     -0.014624      0.007017
      1.92763     -1.14724      7.53210        -0.000877      0.010579      0.001746
      1.93497     -0.55936      4.84834        -0.193295     -0.592923     -0.040680
     -2.09077      1.05485     12.22765        -0.008191     -0.026786      0.036861
     -5.85305     -1.32877      7.24014        -0.001284     -0.006474     -0.001505
     -1.74850      5.95613      7.16723         0.021051      0.013505     -0.026236
      3.38251      1.19572      3.39465        -0.032740     -0.078827      0.184919
      3.69374      0.89567      6.60559        -0.022281     -0.016884     -0.092645
      4.54214      3.39077      6.99033        -0.010428     -0.009250     -0.002387
     -4.60337     -1.83966      8.14788         0.000141      0.007107     -0.004698
     -1.87293     -0.24989      8.20130        -0.005627     -0.006945      0.000249
     -1.86749     -0.30515     11.36229         0.003749      0.006379     -0.008336
     -0.66282      5.02988      6.38422         0.026281     -0.031246     -0.033809
     -0.60798      1.96239      6.47293        -0.036848      0.016002      0.006836
     -0.56928      1.96942      3.34213        -0.052062      0.029269      0.006738
      0.72998     -1.93686      8.22355        -0.021012     -0.026808     -0.010299
      0.75626     -1.94214     11.43872        -0.005226      0.002147     -0.005533
      0.88343     -4.99648      8.30370         0.030799      0.011628      0.005460
      2.09059      0.23347      3.38483        -0.007389     -0.024363     -0.260423
      4.92895      1.87888      6.46479         0.015732      0.015835     -0.008359
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.47686061 eV

  ML energy  without entropy=     -319.47686061  ML energy(sigma->0) =     -319.47686061

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.20569071 E(eV): -.31947686E+03


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




--------------------------------------- Ionic step      120  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10290   -13.91287   -12.98414     1.25999    -0.67872    -0.22498
  in kB     -28.08351   -27.70510   -25.85568     2.50905    -1.35156    -0.44800
  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.   -28.083     -27.705     -25.856       2.509      -1.352      -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)
 -----------------------------------------------------------------------------------
      2.12509      0.22987      6.51770         0.004472      0.030410      0.256056
      0.31560     -4.20866      4.76111        -0.091336     -0.421258     -0.120064
      1.28418     -2.19742      4.80945         0.610123      1.478908      0.035024
      0.27066     -1.98356      5.15822         0.057942      0.000054     -0.011118
      1.43603     -2.42718      3.75661         0.007432      0.037421      0.055532
      1.95764     -2.65359      5.53176         0.001276      0.065553     -0.033518
     -5.02632     -1.76516      9.71714        -0.005125     -0.004757     -0.000699
     -4.20370     -3.37913      7.78924         0.006397     -0.008176      0.004858
     -3.33666     -0.86755      7.87098         0.011205     -0.027655     -0.013026
     -1.75460      0.12933      9.79160         0.025748     -0.040706     -0.000566
     -1.74417      1.34417      2.42581        -0.003087     -0.012457     -0.001072
     -1.71474      1.11996      7.34357         0.034960     -0.033752     -0.030003
     -1.04176      1.89663      4.89508         0.008618      0.000894      0.000515
     -0.78557      3.52127      6.96726         0.021804      0.001329     -0.002129
     -0.73873     -1.33794      7.78518         0.008109      0.006520      0.001489
     -0.52669     -1.04468     11.90051        -0.003450     -0.003810      0.000989
     -4.50038      1.90838      9.65202        -0.385244     -0.280564      0.023095
      0.72464     -3.49415      7.69546        -0.013115     -0.009870      0.062294
      0.84528      5.57106      6.65899        -0.008281      0.009142      0.004963
      0.77371      1.09869      3.08274         0.006667     -0.032830      0.111586
      0.88069     -1.86704      9.83225         0.005095      0.004050     -0.003185
      0.88060      1.42447      6.68596         0.011568     -0.031739     -0.094565
      1.47738     -4.92127      9.80464        -0.010799     -0.014727      0.007078
      1.92763     -1.14723      7.53210        -0.000875      0.010595      0.001824
      1.93485     -0.55972      4.84831        -0.194219     -0.595486     -0.041035
     -2.09077      1.05483     12.22767        -0.008260     -0.026996      0.037119
     -5.85305     -1.32877      7.24014        -0.001292     -0.006511     -0.001510
     -1.74849      5.95613      7.16722         0.021207      0.013565     -0.026537
      3.38249      1.19568      3.39477        -0.032875     -0.079327      0.186124
      3.69372      0.89566      6.60553        -0.022388     -0.016975     -0.093289
      4.54213      3.39076      6.99033        -0.010508     -0.009313     -0.002407
     -4.60337     -1.83966      8.14788         0.000133      0.007120     -0.004743
     -1.87294     -0.24989      8.20130        -0.005632     -0.007085      0.000228
     -1.86749     -0.30515     11.36228         0.003817      0.006346     -0.008361
     -0.66281      5.02987      6.38421         0.026501     -0.031513     -0.034068
     -0.60799      1.96239      6.47293        -0.037053      0.016098      0.006825
     -0.56930      1.96943      3.34213        -0.052431      0.029465      0.006797
      0.72998     -1.93687      8.22355        -0.021170     -0.026995     -0.010359
      0.75625     -1.94214     11.43872        -0.005263      0.002147     -0.005580
      0.88344     -4.99647      8.30371         0.030974      0.011615      0.005603
      2.09058      0.23346      3.38474        -0.007460     -0.024648     -0.261735
      4.92896      1.87889      6.46478         0.015814      0.015917     -0.008430
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.47961493 eV

  ML energy  without entropy=     -319.47961493  ML energy(sigma->0) =     -319.47961493

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.20718194 E(eV): -.31947961E+03


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




--------------------------------------- Ionic step      121  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10259   -13.91388   -12.98130     1.25760    -0.67647    -0.22463
  in kB     -28.08289   -27.70711   -25.85004     2.50430    -1.34708    -0.44731
  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.   -28.083     -27.707     -25.850       2.505      -1.347      -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)
 -----------------------------------------------------------------------------------
      2.12509      0.22988      6.51780         0.004488      0.030458      0.257448
      0.31552     -4.20900      4.76102        -0.091943     -0.422041     -0.120871
      1.28467     -2.19622      4.80948         0.612232      1.484333      0.035207
      0.27084     -1.98356      5.15819         0.058576      0.000283     -0.011191
      1.43605     -2.42706      3.75679         0.007458      0.037841      0.056064
      1.95764     -2.65338      5.53165         0.001203      0.066150     -0.033817
     -5.02632     -1.76516      9.71713        -0.005144     -0.004752     -0.000717
     -4.20370     -3.37914      7.78924         0.006454     -0.008231      0.004885
     -3.33666     -0.86757      7.87097         0.011267     -0.027806     -0.013095
     -1.75459      0.12931      9.79160         0.025982     -0.041052     -0.000573
     -1.74417      1.34416      2.42581        -0.003112     -0.012554     -0.001081
     -1.71472      1.11994      7.34356         0.035199     -0.034004     -0.030200
     -1.04175      1.89663      4.89508         0.008638      0.000924      0.000518
     -0.78556      3.52127      6.96726         0.021969      0.001306     -0.002140
     -0.73873     -1.33794      7.78518         0.008173      0.006539      0.001470
     -0.52669     -1.04469     11.90052        -0.003461     -0.003846      0.001003
     -4.50062      1.90821      9.65203        -0.386539     -0.281318      0.023265
      0.72463     -3.49416      7.69550        -0.013246     -0.009977      0.062762
      0.84527      5.57106      6.65900        -0.008341      0.009229      0.004990
      0.77371      1.09867      3.08281         0.006671     -0.032979      0.112326
      0.88069     -1.86704      9.83225         0.005131      0.004086     -0.003210
      0.88061      1.42445      6.68590         0.011618     -0.031914     -0.095231
      1.47737     -4.92128      9.80464        -0.010845     -0.014829      0.007138
      1.92763     -1.14723      7.53210        -0.000873      0.010611      0.001904
      1.93473     -0.56008      4.84829        -0.195124     -0.597987     -0.041391
     -2.09078      1.05482     12.22770        -0.008330     -0.027206      0.037376
     -5.85305     -1.32878      7.24014        -0.001300     -0.006547     -0.001515
     -1.74848      5.95614      7.16720         0.021363      0.013624     -0.026840
      3.38247      1.19563      3.39488        -0.033006     -0.079822      0.187322
      3.69371      0.89565      6.60548        -0.022493     -0.017064     -0.093931
      4.54213      3.39076      6.99032        -0.010588     -0.009376     -0.002428
     -4.60337     -1.83966      8.14788         0.000124      0.007133     -0.004789
     -1.87294     -0.24989      8.20130        -0.005636     -0.007227      0.000207
     -1.86749     -0.30515     11.36228         0.003885      0.006313     -0.008385
     -0.66280      5.02986      6.38420         0.026721     -0.031779     -0.034326
     -0.60800      1.96240      6.47293        -0.037256      0.016193      0.006814
     -0.56932      1.96944      3.34214        -0.052797      0.029659      0.006856
      0.72997     -1.93688      8.22354        -0.021329     -0.027181     -0.010418
      0.75625     -1.94214     11.43872        -0.005301      0.002147     -0.005627
      0.88345     -4.99647      8.30371         0.031147      0.011600      0.005747
      2.09058      0.23345      3.38465        -0.007529     -0.024933     -0.263029
      4.92896      1.87890      6.46478         0.015895      0.015997     -0.008501
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.48237525 eV

  ML energy  without entropy=     -319.48237525  ML energy(sigma->0) =     -319.48237525

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.20867107 E(eV): -.31948238E+03


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




--------------------------------------- Ionic step      122  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10228   -13.91485   -12.97847     1.25520    -0.67423    -0.22429
  in kB     -28.08228   -27.70904   -25.84440     2.49952    -1.34262    -0.44663
  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.   -28.082     -27.709     -25.844       2.500      -1.343      -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)
 -----------------------------------------------------------------------------------
      2.12510      0.22989      6.51789         0.004505      0.030503      0.258826
      0.31545     -4.20933      4.76092        -0.092550     -0.422795     -0.121675
      1.28516     -2.19503      4.80951         0.614293      1.489637      0.035388
      0.27103     -1.98356      5.15815         0.059208      0.000518     -0.011262
      1.43608     -2.42694      3.75697         0.007485      0.038264      0.056593
      1.95765     -2.65317      5.53154         0.001132      0.066747     -0.034113
     -5.02632     -1.76517      9.71713        -0.005164     -0.004746     -0.000737
     -4.20369     -3.37914      7.78924         0.006511     -0.008285      0.004912
     -3.33665     -0.86759      7.87097         0.011328     -0.027956     -0.013164
     -1.75457      0.12928      9.79160         0.026216     -0.041397     -0.000580
     -1.74417      1.34416      2.42581        -0.003137     -0.012650     -0.001090
     -1.71470      1.11992      7.34354         0.035437     -0.034255     -0.030395
     -1.04175      1.89663      4.89508         0.008658      0.000955      0.000521
     -0.78555      3.52127      6.96726         0.022133      0.001283     -0.002150
     -0.73872     -1.33794      7.78518         0.008237      0.006557      0.001449
     -0.52670     -1.04469     11.90052        -0.003472     -0.003882      0.001018
     -4.50085      1.90804      9.65204        -0.387813     -0.282056      0.023435
      0.72463     -3.49416      7.69554        -0.013377     -0.010084      0.063230
      0.84527      5.57107      6.65900        -0.008400      0.009317      0.005017
      0.77372      1.09865      3.08287         0.006673     -0.033126      0.113061
      0.88069     -1.86703      9.83225         0.005168      0.004123     -0.003235
      0.88061      1.42443      6.68584         0.011667     -0.032087     -0.095893
      1.47737     -4.92129      9.80465        -0.010891     -0.014931      0.007198
      1.92763     -1.14722      7.53210        -0.000871      0.010625      0.001987
      1.93462     -0.56044      4.84826        -0.196009     -0.600426     -0.041747
     -2.09078      1.05480     12.22772        -0.008400     -0.027415      0.037632
     -5.85305     -1.32878      7.24014        -0.001308     -0.006584     -0.001520
     -1.74847      5.95615      7.16719         0.021518      0.013683     -0.027145
      3.38245      1.19558      3.39499        -0.033133     -0.080314      0.188513
      3.69370      0.89564      6.60542        -0.022595     -0.017153     -0.094568
      4.54212      3.39075      6.99032        -0.010667     -0.009438     -0.002448
     -4.60337     -1.83966      8.14787         0.000116      0.007144     -0.004834
     -1.87294     -0.24989      8.20130        -0.005640     -0.007369      0.000186
     -1.86749     -0.30515     11.36228         0.003953      0.006279     -0.008408
     -0.66279      5.02985      6.38419         0.026941     -0.032045     -0.034583
     -0.60802      1.96241      6.47293        -0.037458      0.016287      0.006801
     -0.56934      1.96945      3.34214        -0.053163      0.029851      0.006916
      0.72996     -1.93689      8.22354        -0.021487     -0.027366     -0.010476
      0.75625     -1.94214     11.43872        -0.005339      0.002147     -0.005673
      0.88346     -4.99647      8.30371         0.031318      0.011583      0.005892
      2.09058      0.23344      3.38456        -0.007599     -0.025218     -0.264306
      4.92897      1.87890      6.46478         0.015975      0.016076     -0.008572
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.48514137 eV

  ML energy  without entropy=     -319.48514137  ML energy(sigma->0) =     -319.48514137

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.21015815 E(eV): -.31948514E+03


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




--------------------------------------- Ionic step      123  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10199   -13.91578   -12.97564     1.25278    -0.67200    -0.22396
  in kB     -28.08169   -27.71090   -25.83876     2.49470    -1.33818    -0.44597
  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.   -28.082     -27.710     -25.839       2.495      -1.338      -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)
 -----------------------------------------------------------------------------------
      2.12510      0.22990      6.51798         0.004521      0.030546      0.260188
      0.31538     -4.20967      4.76082        -0.093156     -0.423520     -0.122475
      1.28566     -2.19384      4.80954         0.616304      1.494819      0.035567
      0.27122     -1.98356      5.15811         0.059840      0.000758     -0.011332
      1.43610     -2.42682      3.75715         0.007513      0.038689      0.057119
      1.95765     -2.65295      5.53143         0.001064      0.067346     -0.034406
     -5.02633     -1.76517      9.71713        -0.005183     -0.004740     -0.000756
     -4.20369     -3.37915      7.78925         0.006568     -0.008338      0.004939
     -3.33664     -0.86760      7.87096         0.011389     -0.028105     -0.013232
     -1.75456      0.12926      9.79160         0.026449     -0.041742     -0.000588
     -1.74417      1.34415      2.42581        -0.003163     -0.012745     -0.001098
     -1.71467      1.11990      7.34352         0.035674     -0.034505     -0.030590
     -1.04174      1.89663      4.89508         0.008675      0.000985      0.000524
     -0.78553      3.52127      6.96726         0.022298      0.001259     -0.002161
     -0.73872     -1.33793      7.78518         0.008301      0.006574      0.001429
     -0.52670     -1.04469     11.90052        -0.003483     -0.003918      0.001032
     -4.50108      1.90787      9.65206        -0.389065     -0.282777      0.023605
      0.72462     -3.49417      7.69557        -0.013509     -0.010191      0.063695
      0.84526      5.57107      6.65900        -0.008459      0.009404      0.005044
      0.77372      1.09863      3.08294         0.006673     -0.033269      0.113791
      0.88070     -1.86703      9.83224         0.005203      0.004159     -0.003259
      0.88062      1.42441      6.68579         0.011715     -0.032258     -0.096552
      1.47736     -4.92129      9.80465        -0.010935     -0.015033      0.007258
      1.92763     -1.14721      7.53210        -0.000868      0.010638      0.002072
      1.93450     -0.56080      4.84824        -0.196872     -0.602800     -0.042104
     -2.09079      1.05478     12.22774        -0.008470     -0.027624      0.037886
     -5.85306     -1.32878      7.24013        -0.001316     -0.006620     -0.001525
     -1.74845      5.95616      7.16717         0.021672      0.013741     -0.027452
      3.38243      1.19553      3.39510        -0.033258     -0.080802      0.189698
      3.69368      0.89563      6.60536        -0.022696     -0.017240     -0.095203
      4.54212      3.39074      6.99032        -0.010747     -0.009500     -0.002468
     -4.60337     -1.83965      8.14787         0.000107      0.007155     -0.004880
     -1.87294     -0.24990      8.20130        -0.005643     -0.007513      0.000164
     -1.86749     -0.30514     11.36228         0.004021      0.006244     -0.008431
     -0.66278      5.02984      6.38418         0.027161     -0.032311     -0.034841
     -0.60803      1.96241      6.47294        -0.037657      0.016380      0.006787
     -0.56936      1.96946      3.34214        -0.053526      0.030043      0.006975
      0.72996     -1.93690      8.22353        -0.021644     -0.027551     -0.010533
      0.75625     -1.94213     11.43871        -0.005376      0.002146     -0.005720
      0.88347     -4.99646      8.30371         0.031487      0.011564      0.006038
      2.09058      0.23343      3.38447        -0.007667     -0.025503     -0.265564
      4.92897      1.87891      6.46477         0.016054      0.016154     -0.008643
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.48791312 eV

  ML energy  without entropy=     -319.48791312  ML energy(sigma->0) =     -319.48791312

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.21164322 E(eV): -.31948791E+03


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




--------------------------------------- Ionic step      124  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10169   -13.91668   -12.97280     1.25034    -0.66978    -0.22363
  in kB     -28.08111   -27.71268   -25.83311     2.48984    -1.33375    -0.44532
  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.   -28.081     -27.712     -25.833       2.490      -1.334      -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)
 -----------------------------------------------------------------------------------
      2.12510      0.22991      6.51807         0.004537      0.030586      0.261536
      0.31530     -4.21001      4.76072        -0.093761     -0.424217     -0.123271
      1.28614     -2.19265      4.80957         0.618266      1.499880      0.035743
      0.27141     -1.98355      5.15808         0.060471      0.001005     -0.011400
      1.43612     -2.42670      3.75733         0.007542      0.039116      0.057641
      1.95765     -2.65274      5.53132         0.000998      0.067945     -0.034697
     -5.02633     -1.76517      9.71713        -0.005202     -0.004734     -0.000776
     -4.20368     -3.37915      7.78925         0.006625     -0.008391      0.004966
     -3.33664     -0.86762      7.87095         0.011449     -0.028252     -0.013299
     -1.75454      0.12923      9.79160         0.026683     -0.042086     -0.000595
     -1.74417      1.34414      2.42581        -0.003188     -0.012841     -0.001107
     -1.71465      1.11988      7.34350         0.035910     -0.034755     -0.030784
     -1.04173      1.89663      4.89508         0.008692      0.001017      0.000528
     -0.78552      3.52127      6.96726         0.022463      0.001235     -0.002172
     -0.73871     -1.33793      7.78518         0.008366      0.006591      0.001408
     -0.52670     -1.04469     11.90052        -0.003494     -0.003954      0.001047
     -4.50131      1.90770      9.65207        -0.390295     -0.283481      0.023774
      0.72461     -3.49418      7.69561        -0.013640     -0.010298      0.064159
      0.84526      5.57108      6.65901        -0.008518      0.009490      0.005071
      0.77373      1.09861      3.08301         0.006672     -0.033410      0.114517
      0.88070     -1.86703      9.83224         0.005239      0.004196     -0.003283
      0.88063      1.42439      6.68573         0.011762     -0.032426     -0.097208
      1.47735     -4.92130      9.80466        -0.010978     -0.015134      0.007318
      1.92763     -1.14721      7.53210        -0.000865      0.010650      0.002159
      1.93438     -0.56116      4.84821        -0.197715     -0.605110     -0.042461
     -2.09079      1.05477     12.22776        -0.008539     -0.027833      0.038139
     -5.85306     -1.32879      7.24013        -0.001324     -0.006656     -0.001530
     -1.74844      5.95617      7.16715         0.021826      0.013799     -0.027762
      3.38241      1.19548      3.39522        -0.033378     -0.081286      0.190876
      3.69367      0.89562      6.60531        -0.022794     -0.017325     -0.095834
      4.54211      3.39074      6.99032        -0.010826     -0.009562     -0.002489
     -4.60337     -1.83965      8.14787         0.000099      0.007165     -0.004926
     -1.87294     -0.24990      8.20130        -0.005646     -0.007657      0.000142
     -1.86749     -0.30514     11.36227         0.004090      0.006208     -0.008453
     -0.66277      5.02983      6.38416         0.027381     -0.032576     -0.035097
     -0.60804      1.96242      6.47294        -0.037854      0.016472      0.006772
     -0.56937      1.96947      3.34214        -0.053887      0.030233      0.007035
      0.72995     -1.93691      8.22353        -0.021802     -0.027735     -0.010588
      0.75625     -1.94213     11.43871        -0.005414      0.002145     -0.005767
      0.88348     -4.99646      8.30371         0.031654      0.011542      0.006186
      2.09057      0.23343      3.38438        -0.007735     -0.025788     -0.266805
      4.92898      1.87891      6.46477         0.016132      0.016232     -0.008715
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.49069033 eV

  ML energy  without entropy=     -319.49069033  ML energy(sigma->0) =     -319.49069033

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.21312632 E(eV): -.31949069E+03


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




--------------------------------------- Ionic step      125  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10140   -13.91752   -12.96993     1.24789    -0.66755    -0.22330
  in kB     -28.08053   -27.71436   -25.82739     2.48495    -1.32931    -0.44467
  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.   -28.080     -27.714     -25.827       2.485      -1.329      -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)
 -----------------------------------------------------------------------------------
      2.12510      0.22992      6.51816         0.004554      0.030623      0.262869
      0.31523     -4.21034      4.76063        -0.094366     -0.424884     -0.124065
      1.28663     -2.19147      4.80960         0.620178      1.504818      0.035917
      0.27160     -1.98355      5.15804         0.061100      0.001257     -0.011467
      1.43615     -2.42657      3.75751         0.007574      0.039548      0.058165
      1.95766     -2.65253      5.53121         0.000935      0.068546     -0.034985
     -5.02633     -1.76518      9.71713        -0.005221     -0.004728     -0.000797
     -4.20368     -3.37916      7.78925         0.006681     -0.008443      0.004992
     -3.33663     -0.86764      7.87094         0.011509     -0.028399     -0.013366
     -1.75452      0.12921      9.79160         0.026916     -0.042430     -0.000603
     -1.74418      1.34413      2.42581        -0.003213     -0.012936     -0.001116
     -1.71463      1.11986      7.34348         0.036144     -0.035004     -0.030976
     -1.04173      1.89663      4.89508         0.008708      0.001048      0.000531
     -0.78551      3.52127      6.96726         0.022628      0.001210     -0.002183
     -0.73871     -1.33792      7.78518         0.008429      0.006608      0.001386
     -0.52670     -1.04470     11.90052        -0.003504     -0.003990      0.001062
     -4.50155      1.90754      9.65209        -0.391504     -0.284169      0.023943
      0.72460     -3.49418      7.69565        -0.013772     -0.010405      0.064621
      0.84525      5.57109      6.65901        -0.008576      0.009577      0.005098
      0.77373      1.09859      3.08308         0.006669     -0.033549      0.115239
      0.88070     -1.86703      9.83224         0.005275      0.004233     -0.003308
      0.88064      1.42437      6.68567         0.011807     -0.032591     -0.097860
      1.47735     -4.92131      9.80466        -0.011020     -0.015234      0.007379
      1.92763     -1.14720      7.53210        -0.000862      0.010662      0.002249
      1.93426     -0.56152      4.84819        -0.198537     -0.607356     -0.042818
     -2.09080      1.05475     12.22779        -0.008609     -0.028041      0.038391
     -5.85306     -1.32879      7.24013        -0.001332     -0.006692     -0.001534
     -1.74843      5.95617      7.16714         0.021979      0.013856     -0.028074
      3.38239      1.19544      3.39533        -0.033495     -0.081766      0.192047
      3.69366      0.89561      6.60525        -0.022892     -0.017412     -0.096466
      4.54210      3.39073      6.99032        -0.010905     -0.009623     -0.002509
     -4.60337     -1.83965      8.14787         0.000090      0.007175     -0.004971
     -1.87295     -0.24990      8.20130        -0.005648     -0.007802      0.000120
     -1.86749     -0.30514     11.36227         0.004159      0.006170     -0.008475
     -0.66276      5.02981      6.38415         0.027601     -0.032840     -0.035354
     -0.60806      1.96242      6.47294        -0.038049      0.016563      0.006755
     -0.56939      1.96948      3.34215        -0.054247      0.030421      0.007095
      0.72994     -1.93692      8.22353        -0.021959     -0.027919     -0.010642
      0.75625     -1.94213     11.43871        -0.005451      0.002143     -0.005813
      0.88349     -4.99646      8.30372         0.031818      0.011519      0.006335
      2.09057      0.23342      3.38429        -0.007802     -0.026072     -0.268027
      4.92899      1.87892      6.46477         0.016209      0.016308     -0.008786
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.49347282 eV

  ML energy  without entropy=     -319.49347282  ML energy(sigma->0) =     -319.49347282

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.21460749 E(eV): -.31949347E+03


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




--------------------------------------- Ionic step      126  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10116   -13.91833   -12.96709     1.24543    -0.66535    -0.22300
  in kB     -28.08004   -27.71596   -25.82174     2.48006    -1.32492    -0.44407
  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.   -28.080     -27.715     -25.822       2.480      -1.325      -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)
 -----------------------------------------------------------------------------------
      2.12510      0.22994      6.51826         0.004570      0.030657      0.264187
      0.31515     -4.21068      4.76053        -0.094976     -0.425522     -0.124856
      1.28712     -2.19029      4.80962         0.622041      1.509634      0.036090
      0.27179     -1.98355      5.15801         0.061727      0.001515     -0.011533
      1.43617     -2.42645      3.75769         0.007606      0.039979      0.058680
      1.95766     -2.65231      5.53110         0.000875      0.069148     -0.035270
     -5.02634     -1.76518      9.71713        -0.005240     -0.004721     -0.000817
     -4.20368     -3.37916      7.78926         0.006738     -0.008495      0.005018
     -3.33662     -0.86765      7.87094         0.011568     -0.028544     -0.013432
     -1.75451      0.12918      9.79160         0.027149     -0.042772     -0.000611
     -1.74418      1.34412      2.42581        -0.003239     -0.013031     -0.001124
     -1.71461      1.11984      7.34347         0.036378     -0.035252     -0.031167
     -1.04172      1.89663      4.89508         0.008723      0.001081      0.000534
     -0.78549      3.52128      6.96725         0.022792      0.001185     -0.002193
     -0.73870     -1.33792      7.78518         0.008493      0.006624      0.001364
     -0.52670     -1.04470     11.90052        -0.003514     -0.004026      0.001077
     -4.50178      1.90737      9.65210        -0.392691     -0.284841      0.024112
      0.72459     -3.49419      7.69569        -0.013904     -0.010512      0.065082
      0.84525      5.57109      6.65901        -0.008634      0.009663      0.005124
      0.77373      1.09857      3.08315         0.006665     -0.033685      0.115956
      0.88071     -1.86702      9.83224         0.005311      0.004270     -0.003331
      0.88064      1.42435      6.68561         0.011851     -0.032755     -0.098509
      1.47734     -4.92132      9.80467        -0.011060     -0.015335      0.007439
      1.92763     -1.14720      7.53210        -0.000858      0.010672      0.002341
      1.93415     -0.56188      4.84816        -0.199337     -0.609535     -0.043176
     -2.09080      1.05474     12.22781        -0.008679     -0.028248      0.038642
     -5.85306     -1.32880      7.24013        -0.001339     -0.006728     -0.001539
     -1.74841      5.95618      7.16712         0.022132      0.013913     -0.028389
      3.38237      1.19539      3.39544        -0.033609     -0.082242      0.193211
      3.69364      0.89560      6.60519        -0.022986     -0.017495     -0.097090
      4.54210      3.39073      6.99032        -0.010984     -0.009683     -0.002530
     -4.60337     -1.83965      8.14787         0.000081      0.007183     -0.005017
     -1.87295     -0.24990      8.20130        -0.005649     -0.007948      0.000098
     -1.86748     -0.30514     11.36227         0.004229      0.006132     -0.008496
     -0.66276      5.02980      6.38414         0.027820     -0.033105     -0.035610
     -0.60807      1.96243      6.47294        -0.038242      0.016653      0.006738
     -0.56941      1.96949      3.34215        -0.054605      0.030608      0.007155
      0.72993     -1.93693      8.22352        -0.022110     -0.028103     -0.010694
      0.75624     -1.94213     11.43871        -0.005488      0.002141     -0.005860
      0.88350     -4.99645      8.30372         0.031981      0.011493      0.006486
      2.09057      0.23341      3.38420        -0.007869     -0.026356     -0.269232
      4.92899      1.87892      6.46476         0.016285      0.016383     -0.008858
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.49626042 eV

  ML energy  without entropy=     -319.49626042  ML energy(sigma->0) =     -319.49626042

      MLFF:  cpu time      0.0103: real time      0.0134
     LOOP+:  cpu time      0.0103: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.21608678 E(eV): -.31949626E+03


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




--------------------------------------- Ionic step      127  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10088   -13.91908   -12.96425     1.24294    -0.66315    -0.22270
  in kB     -28.07948   -27.71747   -25.81608     2.47511    -1.32055    -0.44347
  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.   -28.079     -27.717     -25.816       2.475      -1.321      -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)
 -----------------------------------------------------------------------------------
      2.12510      0.22995      6.51835         0.004586      0.030689      0.265491
      0.31508     -4.21101      4.76043        -0.095579     -0.426134     -0.125643
      1.28761     -2.18910      4.80965         0.623855      1.514326      0.036260
      0.27199     -1.98354      5.15797         0.062353      0.001778     -0.011598
      1.43620     -2.42633      3.75788         0.007639      0.040413      0.059192
      1.95766     -2.65209      5.53099         0.000817      0.069752     -0.035552
     -5.02634     -1.76518      9.71713        -0.005259     -0.004714     -0.000839
     -4.20367     -3.37917      7.78926         0.006794     -0.008547      0.005044
     -3.33662     -0.86767      7.87093         0.011627     -0.028689     -0.013498
     -1.75449      0.12916      9.79160         0.027382     -0.043115     -0.000618
     -1.74418      1.34412      2.42581        -0.003265     -0.013126     -0.001132
     -1.71459      1.11982      7.34345         0.036610     -0.035500     -0.031358
     -1.04172      1.89663      4.89508         0.008736      0.001113      0.000538
     -0.78548      3.52128      6.96725         0.022957      0.001159     -0.002204
     -0.73870     -1.33792      7.78518         0.008557      0.006639      0.001342
     -0.52671     -1.04470     11.90052        -0.003524     -0.004063      0.001093
     -4.50201      1.90720      9.65211        -0.393858     -0.285496      0.024281
      0.72459     -3.49419      7.69573        -0.014036     -0.010619      0.065540
      0.84524      5.57110      6.65902        -0.008692      0.009749      0.005150
      0.77374      1.09855      3.08321         0.006659     -0.033818      0.116669
      0.88071     -1.86702      9.83224         0.005346      0.004307     -0.003355
      0.88065      1.42433      6.68556         0.011893     -0.032916     -0.099155
      1.47733     -4.92133      9.80467        -0.011100     -0.015434      0.007499
      1.92763     -1.14719      7.53211        -0.000854      0.010681      0.002436
      1.93403     -0.56223      4.84814        -0.200115     -0.611648     -0.043534
     -2.09081      1.05472     12.22783        -0.008748     -0.028455      0.038891
     -5.85306     -1.32880      7.24013        -0.001347     -0.006763     -0.001544
     -1.74840      5.95619      7.16710         0.022285      0.013969     -0.028706
      3.38235      1.19534      3.39556        -0.033719     -0.082713      0.194368
      3.69363      0.89559      6.60514        -0.023078     -0.017576     -0.097710
      4.54209      3.39072      6.99032        -0.011063     -0.009744     -0.002550
     -4.60337     -1.83964      8.14787         0.000072      0.007191     -0.005063
     -1.87295     -0.24991      8.20130        -0.005650     -0.008095      0.000075
     -1.86748     -0.30514     11.36226         0.004298      0.006093     -0.008516
     -0.66275      5.02979      6.38413         0.028040     -0.033368     -0.035866
     -0.60808      1.96243      6.47295        -0.038433      0.016743      0.006719
     -0.56943      1.96950      3.34215        -0.054961      0.030794      0.007216
      0.72993     -1.93694      8.22352        -0.022267     -0.028285     -0.010746
      0.75624     -1.94213     11.43871        -0.005525      0.002139     -0.005906
      0.88351     -4.99645      8.30372         0.032141      0.011465      0.006638
      2.09056      0.23340      3.38411        -0.007934     -0.026640     -0.270418
      4.92900      1.87893      6.46476         0.016360      0.016457     -0.008930
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.49905295 eV

  ML energy  without entropy=     -319.49905295  ML energy(sigma->0) =     -319.49905295

      MLFF:  cpu time      0.0100: real time      0.0140
     LOOP+:  cpu time      0.0100: real time      0.0140

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.21756423 E(eV): -.31949905E+03


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




--------------------------------------- Ionic step      128  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10060   -13.91979   -12.96140     1.24044    -0.66096    -0.22240
  in kB     -28.07893   -27.71887   -25.81041     2.47013    -1.31619    -0.44288
  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.   -28.079     -27.718     -25.810       2.470      -1.316      -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)
 -----------------------------------------------------------------------------------
      2.12511      0.22996      6.51844         0.004602      0.030719      0.266779
      0.31501     -4.21134      4.76033        -0.096182     -0.426718     -0.126426
      1.28809     -2.18792      4.80968         0.625619      1.518895      0.036427
      0.27218     -1.98354      5.15793         0.062978      0.002048     -0.011661
      1.43622     -2.42620      3.75806         0.007673      0.040849      0.059699
      1.95766     -2.65188      5.53088         0.000762      0.070356     -0.035832
     -5.02634     -1.76518      9.71713        -0.005277     -0.004707     -0.000860
     -4.20367     -3.37917      7.78926         0.006850     -0.008598      0.005070
     -3.33661     -0.86769      7.87092         0.011686     -0.028832     -0.013563
     -1.75448      0.12913      9.79160         0.027615     -0.043456     -0.000626
     -1.74418      1.34411      2.42581        -0.003290     -0.013220     -0.001140
     -1.71457      1.11980      7.34343         0.036841     -0.035747     -0.031547
     -1.04171      1.89663      4.89508         0.008749      0.001146      0.000541
     -0.78547      3.52128      6.96725         0.023122      0.001133     -0.002215
     -0.73869     -1.33791      7.78519         0.008621      0.006654      0.001320
     -0.52671     -1.04470     11.90052        -0.003534     -0.004099      0.001108
     -4.50224      1.90703      9.65213        -0.395004     -0.286136      0.024449
      0.72458     -3.49420      7.69576        -0.014169     -0.010726      0.065997
      0.84524      5.57110      6.65902        -0.008749      0.009835      0.005175
      0.77374      1.09854      3.08328         0.006651     -0.033949      0.117376
      0.88071     -1.86702      9.83223         0.005382      0.004344     -0.003379
      0.88066      1.42431      6.68550         0.011935     -0.033074     -0.099797
      1.47733     -4.92134      9.80467        -0.011138     -0.015533      0.007559
      1.92763     -1.14718      7.53211        -0.000850      0.010690      0.002533
      1.93391     -0.56259      4.84811        -0.200871     -0.613694     -0.043892
     -2.09081      1.05470     12.22785        -0.008818     -0.028662      0.039140
     -5.85306     -1.32880      7.24013        -0.001355     -0.006799     -0.001549
     -1.74839      5.95620      7.16709         0.022436      0.014024     -0.029025
      3.38233      1.19529      3.39567        -0.033826     -0.083181      0.195518
      3.69362      0.89558      6.60508        -0.023167     -0.017657     -0.098327
      4.54208      3.39072      6.99031        -0.011142     -0.009803     -0.002570
     -4.60337     -1.83964      8.14787         0.000063      0.007198     -0.005109
     -1.87295     -0.24991      8.20130        -0.005650     -0.008242      0.000052
     -1.86748     -0.30513     11.36226         0.004368      0.006053     -0.008535
     -0.66274      5.02978      6.38412         0.028260     -0.033632     -0.036121
     -0.60809      1.96244      6.47295        -0.038622      0.016831      0.006700
     -0.56945      1.96951      3.34215        -0.055315      0.030978      0.007277
      0.72992     -1.93695      8.22352        -0.022423     -0.028466     -0.010797
      0.75624     -1.94213     11.43870        -0.005562      0.002136     -0.005953
      0.88352     -4.99644      8.30372         0.032299      0.011435      0.006791
      2.09056      0.23339      3.38402        -0.007999     -0.026924     -0.271586
      4.92900      1.87893      6.46476         0.016433      0.016530     -0.009002
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.50185023 eV

  ML energy  without entropy=     -319.50185023  ML energy(sigma->0) =     -319.50185023

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.21903986 E(eV): -.31950185E+03


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




--------------------------------------- Ionic step      129  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10032   -13.92044   -12.95855     1.23793    -0.65878    -0.22211
  in kB     -28.07837   -27.72017   -25.80473     2.46512    -1.31186    -0.44230
  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.   -28.078     -27.720     -25.805       2.465      -1.312      -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)
 -----------------------------------------------------------------------------------
      2.12511      0.22997      6.51853         0.004618      0.030746      0.268053
      0.31493     -4.21168      4.76024        -0.096785     -0.427274     -0.127207
      1.28858     -2.18675      4.80971         0.627333      1.523340      0.036593
      0.27237     -1.98353      5.15790         0.063600      0.002323     -0.011722
      1.43624     -2.42607      3.75824         0.007708      0.041288      0.060203
      1.95767     -2.65166      5.53077         0.000709      0.070961     -0.036108
     -5.02635     -1.76519      9.71713        -0.005295     -0.004699     -0.000882
     -4.20367     -3.37918      7.78926         0.006906     -0.008648      0.005095
     -3.33660     -0.86770      7.87091         0.011744     -0.028974     -0.013627
     -1.75446      0.12911      9.79160         0.027847     -0.043797     -0.000634
     -1.74418      1.34410      2.42581        -0.003316     -0.013315     -0.001148
     -1.71455      1.11978      7.34341         0.037071     -0.035993     -0.031735
     -1.04171      1.89663      4.89508         0.008760      0.001180      0.000545
     -0.78545      3.52128      6.96725         0.023286      0.001107     -0.002225
     -0.73869     -1.33791      7.78519         0.008684      0.006669      0.001297
     -0.52671     -1.04470     11.90052        -0.003543     -0.004135      0.001124
     -4.50247      1.90687      9.65214        -0.396129     -0.286761      0.024617
      0.72457     -3.49421      7.69580        -0.014301     -0.010834      0.066452
      0.84523      5.57111      6.65902        -0.008806      0.009921      0.005200
      0.77375      1.09852      3.08335         0.006641     -0.034077      0.118080
      0.88072     -1.86702      9.83223         0.005417      0.004381     -0.003402
      0.88066      1.42429      6.68544         0.011975     -0.033230     -0.100436
      1.47732     -4.92135      9.80468        -0.011175     -0.015632      0.007620
      1.92763     -1.14718      7.53211        -0.000845      0.010697      0.002633
      1.93380     -0.56295      4.84809        -0.201605     -0.615672     -0.044251
     -2.09082      1.05469     12.22788        -0.008888     -0.028868      0.039387
     -5.85306     -1.32881      7.24013        -0.001363     -0.006834     -0.001554
     -1.74838      5.95621      7.16707         0.022588      0.014079     -0.029347
      3.38231      1.19524      3.39578        -0.033928     -0.083644      0.196662
      3.69360      0.89557      6.60502        -0.023255     -0.017736     -0.098940
      4.54208      3.39071      6.99031        -0.011220     -0.009863     -0.002591
     -4.60337     -1.83964      8.14786         0.000054      0.007205     -0.005156
     -1.87295     -0.24991      8.20130        -0.005650     -0.008391      0.000029
     -1.86748     -0.30513     11.36226         0.004438      0.006011     -0.008554
     -0.66273      5.02977      6.38411         0.028479     -0.033895     -0.036376
     -0.60811      1.96244      6.47295        -0.038809      0.016917      0.006678
     -0.56947      1.96952      3.34216        -0.055667      0.031161      0.007337
      0.72991     -1.93696      8.22351        -0.022579     -0.028646     -0.010847
      0.75624     -1.94213     11.43870        -0.005599      0.002134     -0.005999
      0.88353     -4.99644      8.30373         0.032454      0.011403      0.006946
      2.09056      0.23338      3.38393        -0.008063     -0.027206     -0.272736
      4.92901      1.87894      6.46476         0.016506      0.016601     -0.009074
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.50465207 eV

  ML energy  without entropy=     -319.50465207  ML energy(sigma->0) =     -319.50465207

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.22051372 E(eV): -.31950465E+03


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




--------------------------------------- Ionic step      130  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.10004   -13.92104   -12.95569     1.23541    -0.65662    -0.22183
  in kB     -28.07782   -27.72136   -25.79904     2.46010    -1.30754    -0.44174
  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.   -28.078     -27.721     -25.799       2.460      -1.308      -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)
 -----------------------------------------------------------------------------------
      2.12511      0.22998      6.51862         0.004634      0.030771      0.269312
      0.31486     -4.21201      4.76014        -0.097388     -0.427804     -0.127984
      1.28906     -2.18557      4.80974         0.628998      1.527661      0.036756
      0.27257     -1.98352      5.15786         0.064221      0.002604     -0.011782
      1.43627     -2.42595      3.75843         0.007745      0.041728      0.060704
      1.95767     -2.65144      5.53066         0.000660      0.071567     -0.036381
     -5.02635     -1.76519      9.71713        -0.005313     -0.004692     -0.000905
     -4.20366     -3.37918      7.78927         0.006962     -0.008698      0.005121
     -3.33660     -0.86772      7.87090         0.011802     -0.029115     -0.013691
     -1.75445      0.12908      9.79160         0.028080     -0.044137     -0.000642
     -1.74418      1.34409      2.42581        -0.003342     -0.013409     -0.001156
     -1.71452      1.11976      7.34339         0.037299     -0.036239     -0.031921
     -1.04170      1.89663      4.89508         0.008770      0.001214      0.000548
     -0.78544      3.52128      6.96725         0.023451      0.001080     -0.002236
     -0.73868     -1.33791      7.78519         0.008748      0.006683      0.001274
     -0.52671     -1.04471     11.90052        -0.003552     -0.004172      0.001139
     -4.50270      1.90670      9.65216        -0.397234     -0.287370      0.024784
      0.72456     -3.49421      7.69584        -0.014434     -0.010941      0.066905
      0.84523      5.57111      6.65903        -0.008862      0.010007      0.005226
      0.77375      1.09850      3.08342         0.006630     -0.034202      0.118778
      0.88072     -1.86701      9.83223         0.005452      0.004418     -0.003425
      0.88067      1.42427      6.68538         0.012013     -0.033384     -0.101071
      1.47731     -4.92136      9.80468        -0.011210     -0.015730      0.007680
      1.92763     -1.14717      7.53211        -0.000839      0.010703      0.002735
      1.93368     -0.56331      4.84806        -0.202316     -0.617581     -0.044610
     -2.09082      1.05467     12.22790        -0.008957     -0.029074      0.039632
     -5.85306     -1.32881      7.24013        -0.001371     -0.006869     -0.001558
     -1.74836      5.95622      7.16705         0.022739      0.014133     -0.029671
      3.38229      1.19519      3.39590        -0.034028     -0.084103      0.197798
      3.69359      0.89556      6.60496        -0.023340     -0.017813     -0.099550
      4.54207      3.39070      6.99031        -0.011298     -0.009921     -0.002611
     -4.60337     -1.83964      8.14786         0.000046      0.007211     -0.005202
     -1.87296     -0.24991      8.20130        -0.005649     -0.008540      0.000005
     -1.86748     -0.30513     11.36226         0.004508      0.005969     -0.008572
     -0.66272      5.02976      6.38409         0.028699     -0.034157     -0.036630
     -0.60812      1.96245      6.47295        -0.038994      0.017003      0.006656
     -0.56948      1.96953      3.34216        -0.056017      0.031342      0.007399
      0.72990     -1.93697      8.22351        -0.022735     -0.028826     -0.010895
      0.75624     -1.94213     11.43870        -0.005636      0.002130     -0.006045
      0.88354     -4.99644      8.30373         0.032607      0.011368      0.007102
      2.09056      0.23337      3.38384        -0.008127     -0.027489     -0.273868
      4.92901      1.87895      6.46475         0.016578      0.016672     -0.009146
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.50745831 eV

  ML energy  without entropy=     -319.50745831  ML energy(sigma->0) =     -319.50745831

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.22198584 E(eV): -.31950746E+03


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




--------------------------------------- Ionic step      131  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09977   -13.92158   -12.95283     1.23287    -0.65445    -0.22156
  in kB     -28.07727   -27.72244   -25.79334     2.45505    -1.30323    -0.44120
  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.   -28.077     -27.722     -25.793       2.455      -1.303      -0.441
  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)
 -----------------------------------------------------------------------------------
      2.12511      0.22999      6.51872         0.004650      0.030793      0.270555
      0.31478     -4.21233      4.76004        -0.097990     -0.428307     -0.128757
      1.28955     -2.18440      4.80976         0.630612      1.531857      0.036916
      0.27277     -1.98352      5.15783         0.064839      0.002891     -0.011841
      1.43629     -2.42582      3.75862         0.007783      0.042171      0.061200
      1.95767     -2.65122      5.53055         0.000614      0.072174     -0.036651
     -5.02635     -1.76519      9.71713        -0.005330     -0.004684     -0.000928
     -4.20366     -3.37919      7.78927         0.007018     -0.008748      0.005146
     -3.33659     -0.86774      7.87090         0.011859     -0.029255     -0.013754
     -1.75443      0.12906      9.79160         0.028312     -0.044477     -0.000650
     -1.74419      1.34409      2.42580        -0.003368     -0.013502     -0.001164
     -1.71450      1.11974      7.34337         0.037527     -0.036484     -0.032107
     -1.04170      1.89663      4.89508         0.008779      0.001248      0.000552
     -0.78543      3.52128      6.96725         0.023615      0.001053     -0.002247
     -0.73868     -1.33790      7.78519         0.008811      0.006697      0.001250
     -0.52671     -1.04471     11.90052        -0.003561     -0.004208      0.001155
     -4.50293      1.90654      9.65217        -0.398318     -0.287963      0.024951
      0.72455     -3.49422      7.69588        -0.014567     -0.011048      0.067357
      0.84522      5.57112      6.65903        -0.008918      0.010093      0.005250
      0.77375      1.09848      3.08349         0.006617     -0.034325      0.119472
      0.88072     -1.86701      9.83223         0.005487      0.004455     -0.003448
      0.88068      1.42426      6.68532         0.012050     -0.033535     -0.101703
      1.47731     -4.92137      9.80469        -0.011245     -0.015827      0.007740
      1.92763     -1.14716      7.53211        -0.000833      0.010709      0.002840
      1.93356     -0.56366      4.84803        -0.203004     -0.619421     -0.044969
     -2.09083      1.05465     12.22792        -0.009027     -0.029280      0.039877
     -5.85306     -1.32882      7.24013        -0.001378     -0.006903     -0.001563
     -1.74835      5.95622      7.16704         0.022889      0.014187     -0.029997
      3.38227      1.19515      3.39601        -0.034123     -0.084558      0.198928
      3.69358      0.89555      6.60491        -0.023423     -0.017889     -0.100156
      4.54206      3.39070      6.99031        -0.011376     -0.009980     -0.002631
     -4.60337     -1.83963      8.14786         0.000037      0.007216     -0.005248
     -1.87296     -0.24992      8.20130        -0.005647     -0.008690     -0.000018
     -1.86748     -0.30513     11.36225         0.004579      0.005926     -0.008590
     -0.66271      5.02975      6.38408         0.028918     -0.034419     -0.036884
     -0.60813      1.96246      6.47295        -0.039177      0.017088      0.006633
     -0.56950      1.96954      3.34216        -0.056366      0.031522      0.007460
      0.72990     -1.93697      8.22351        -0.022891     -0.029005     -0.010942
      0.75623     -1.94213     11.43870        -0.005672      0.002127     -0.006092
      0.88355     -4.99643      8.30373         0.032758      0.011332      0.007260
      2.09055      0.23336      3.38375        -0.008189     -0.027770     -0.274982
      4.92902      1.87895      6.46475         0.016648      0.016741     -0.009219
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.51026876 eV

  ML energy  without entropy=     -319.51026876  ML energy(sigma->0) =     -319.51026876

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.22345626 E(eV): -.31951027E+03


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




--------------------------------------- Ionic step      132  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09949   -13.92206   -12.94996     1.23033    -0.65230    -0.22129
  in kB     -28.07671   -27.72340   -25.78763     2.44998    -1.29895    -0.44067
  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.   -28.077     -27.723     -25.788       2.450      -1.299      -0.441
  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)
 -----------------------------------------------------------------------------------
      2.12511      0.23000      6.51881         0.004666      0.030813      0.271784
      0.31471     -4.21266      4.75994        -0.098591     -0.428784     -0.129528
      1.29003     -2.18323      4.80979         0.632177      1.535928      0.037075
      0.27297     -1.98351      5.15779         0.065456      0.003183     -0.011898
      1.43631     -2.42569      3.75880         0.007822      0.042616      0.061692
      1.95767     -2.65100      5.53044         0.000571      0.072781     -0.036918
     -5.02635     -1.76520      9.71713        -0.005348     -0.004676     -0.000951
     -4.20365     -3.37919      7.78927         0.007073     -0.008797      0.005170
     -3.33658     -0.86775      7.87089         0.011917     -0.029393     -0.013817
     -1.75441      0.12903      9.79159         0.028543     -0.044815     -0.000658
     -1.74419      1.34408      2.42580        -0.003394     -0.013596     -0.001172
     -1.71448      1.11972      7.34336         0.037753     -0.036728     -0.032292
     -1.04169      1.89663      4.89508         0.008787      0.001283      0.000555
     -0.78541      3.52128      6.96725         0.023779      0.001025     -0.002257
     -0.73867     -1.33790      7.78519         0.008875      0.006710      0.001226
     -0.52672     -1.04471     11.90052        -0.003569     -0.004245      0.001171
     -4.50316      1.90637      9.65219        -0.399382     -0.288541      0.025118
      0.72454     -3.49422      7.69592        -0.014700     -0.011156      0.067806
      0.84522      5.57113      6.65903        -0.008973      0.010179      0.005275
      0.77376      1.09846      3.08356         0.006602     -0.034445      0.120161
      0.88072     -1.86701      9.83223         0.005522      0.004492     -0.003471
      0.88068      1.42424      6.68527         0.012086     -0.033684     -0.102332
      1.47730     -4.92138      9.80469        -0.011278     -0.015924      0.007801
      1.92763     -1.14716      7.53211        -0.000827      0.010713      0.002948
      1.93345     -0.56402      4.84801        -0.203668     -0.621191     -0.045328
     -2.09083      1.05464     12.22795        -0.009096     -0.029485      0.040120
     -5.85306     -1.32882      7.24013        -0.001386     -0.006938     -0.001568
     -1.74834      5.95623      7.16702         0.023039      0.014240     -0.030327
      3.38225      1.19510      3.39613        -0.034215     -0.085008      0.200051
      3.69356      0.89554      6.60485        -0.023503     -0.017964     -0.100758
      4.54206      3.39069      6.99031        -0.011454     -0.010038     -0.002651
     -4.60337     -1.83963      8.14786         0.000027      0.007221     -0.005295
     -1.87296     -0.24992      8.20130        -0.005645     -0.008841     -0.000042
     -1.86748     -0.30513     11.36225         0.004650      0.005882     -0.008607
     -0.66270      5.02974      6.38407         0.029138     -0.034680     -0.037138
     -0.60814      1.96246      6.47296        -0.039357      0.017172      0.006608
     -0.56952      1.96955      3.34216        -0.056712      0.031701      0.007522
      0.72989     -1.93698      8.22350        -0.023046     -0.029183     -0.010988
      0.75623     -1.94213     11.43870        -0.005709      0.002123     -0.006138
      0.88357     -4.99643      8.30373         0.032907      0.011293      0.007419
      2.09055      0.23336      3.38366        -0.008251     -0.028051     -0.276077
      4.92902      1.87896      6.46475         0.016717      0.016810     -0.009291
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.51308325 eV

  ML energy  without entropy=     -319.51308325  ML energy(sigma->0) =     -319.51308325

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.22492503 E(eV): -.31951308E+03


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




--------------------------------------- Ionic step      133  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09920   -13.92248   -12.94709     1.22777    -0.65016    -0.22104
  in kB     -28.07615   -27.72423   -25.78191     2.44490    -1.29468    -0.44016
  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.   -28.076     -27.724     -25.782       2.445      -1.295      -0.440
  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)
 -----------------------------------------------------------------------------------
      2.12511      0.23001      6.51890         0.004682      0.030831      0.272998
      0.31463     -4.21299      4.75984        -0.099193     -0.429235     -0.130295
      1.29051     -2.18206      4.80982         0.633691      1.539873      0.037231
      0.27316     -1.98350      5.15775         0.066070      0.003482     -0.011953
      1.43634     -2.42556      3.75899         0.007863      0.043063      0.062180
      1.95768     -2.65078      5.53032         0.000531      0.073390     -0.037182
     -5.02636     -1.76520      9.71713        -0.005365     -0.004667     -0.000975
     -4.20365     -3.37920      7.78928         0.007128     -0.008845      0.005195
     -3.33658     -0.86777      7.87088         0.011973     -0.029531     -0.013879
     -1.75440      0.12901      9.79159         0.028775     -0.045153     -0.000667
     -1.74419      1.34407      2.42580        -0.003420     -0.013689     -0.001179
     -1.71446      1.11970      7.34334         0.037977     -0.036972     -0.032475
     -1.04169      1.89663      4.89508         0.008793      0.001318      0.000559
     -0.78540      3.52128      6.96725         0.023944      0.000997     -0.002268
     -0.73867     -1.33789      7.78519         0.008938      0.006722      0.001202
     -0.52672     -1.04471     11.90052        -0.003577     -0.004281      0.001188
     -4.50338      1.90620      9.65220        -0.400427     -0.289105      0.025285
      0.72454     -3.49423      7.69596        -0.014833     -0.011263      0.068254
      0.84521      5.57113      6.65903        -0.009028      0.010264      0.005299
      0.77376      1.09844      3.08362         0.006586     -0.034562      0.120846
      0.88073     -1.86701      9.83222         0.005557      0.004530     -0.003493
      0.88069      1.42422      6.68521         0.012120     -0.033830     -0.102956
      1.47729     -4.92138      9.80470        -0.011310     -0.016021      0.007861
      1.92763     -1.14715      7.53212        -0.000821      0.010716      0.003058
      1.93333     -0.56437      4.84798        -0.204309     -0.622890     -0.045687
     -2.09084      1.05462     12.22797        -0.009166     -0.029690      0.040362
     -5.85306     -1.32882      7.24013        -0.001394     -0.006972     -0.001572
     -1.74832      5.95624      7.16700         0.023188      0.014293     -0.030658
      3.38223      1.19505      3.39624        -0.034303     -0.085454      0.201166
      3.69355      0.89553      6.60479        -0.023582     -0.018037     -0.101357
      4.54205      3.39069      6.99031        -0.011532     -0.010095     -0.002671
     -4.60337     -1.83963      8.14786         0.000018      0.007224     -0.005342
     -1.87296     -0.24992      8.20130        -0.005643     -0.008992     -0.000067
     -1.86747     -0.30512     11.36225         0.004721      0.005836     -0.008623
     -0.66269      5.02973      6.38406         0.029357     -0.034941     -0.037392
     -0.60816      1.96247      6.47296        -0.039536      0.017255      0.006582
     -0.56954      1.96956      3.34217        -0.057056      0.031878      0.007583
      0.72988     -1.93699      8.22350        -0.023201     -0.029360     -0.011032
      0.75623     -1.94213     11.43869        -0.005745      0.002119     -0.006184
      0.88358     -4.99642      8.30373         0.033053      0.011252      0.007579
      2.09055      0.23335      3.38357        -0.008312     -0.028332     -0.277154
      4.92903      1.87896      6.46474         0.016785      0.016877     -0.009364
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.51590159 eV

  ML energy  without entropy=     -319.51590159  ML energy(sigma->0) =     -319.51590159

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.22639216 E(eV): -.31951590E+03


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




--------------------------------------- Ionic step      134  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09892   -13.92284   -12.94421     1.22521    -0.64802    -0.22078
  in kB     -28.07558   -27.72494   -25.77618     2.43980    -1.29042    -0.43965
  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.   -28.075     -27.724     -25.776       2.440      -1.290      -0.440
  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)
 -----------------------------------------------------------------------------------
      2.12512      0.23002      6.51899         0.004698      0.030847      0.274197
      0.31456     -4.21332      4.75974        -0.099794     -0.429659     -0.131059
      1.29099     -2.18089      4.80985         0.635155      1.543693      0.037385
      0.27336     -1.98349      5.15772         0.066682      0.003786     -0.012007
      1.43636     -2.42543      3.75918         0.007905      0.043512      0.062663
      1.95768     -2.65056      5.53021         0.000494      0.073999     -0.037442
     -5.02636     -1.76520      9.71713        -0.005382     -0.004659     -0.000999
     -4.20364     -3.37920      7.78928         0.007183     -0.008893      0.005219
     -3.33657     -0.86779      7.87087         0.012029     -0.029668     -0.013941
     -1.75438      0.12898      9.79159         0.029006     -0.045491     -0.000675
     -1.74419      1.34406      2.42580        -0.003446     -0.013782     -0.001187
     -1.71444      1.11967      7.34332         0.038201     -0.037215     -0.032657
     -1.04168      1.89663      4.89508         0.008799      0.001354      0.000563
     -0.78539      3.52128      6.96724         0.024108      0.000968     -0.002279
     -0.73866     -1.33789      7.78519         0.009001      0.006735      0.001177
     -0.52672     -1.04472     11.90052        -0.003585     -0.004318      0.001204
     -4.50361      1.90604      9.65221        -0.401451     -0.289653      0.025451
      0.72453     -3.49424      7.69600        -0.014967     -0.011371      0.068700
      0.84521      5.57114      6.65904        -0.009083      0.010350      0.005323
      0.77376      1.09842      3.08369         0.006567     -0.034677      0.121525
      0.88073     -1.86700      9.83222         0.005592      0.004567     -0.003516
      0.88070      1.42420      6.68515         0.012153     -0.033974     -0.103577
      1.47729     -4.92139      9.80470        -0.011341     -0.016117      0.007921
      1.92763     -1.14715      7.53212        -0.000814      0.010719      0.003171
      1.93321     -0.56473      4.84796        -0.204926     -0.624518     -0.046047
     -2.09085      1.05460     12.22799        -0.009235     -0.029894      0.040603
     -5.85306     -1.32883      7.24012        -0.001401     -0.007007     -0.001577
     -1.74831      5.95625      7.16698         0.023336      0.014345     -0.030992
      3.38221      1.19500      3.39635        -0.034387     -0.085896      0.202274
      3.69354      0.89552      6.60473        -0.023658     -0.018109     -0.101952
      4.54204      3.39068      6.99031        -0.011610     -0.010152     -0.002692
     -4.60337     -1.83963      8.14785         0.000009      0.007227     -0.005388
     -1.87296     -0.24993      8.20130        -0.005639     -0.009145     -0.000092
     -1.86747     -0.30512     11.36224         0.004792      0.005790     -0.008639
     -0.66268      5.02971      6.38405         0.029577     -0.035201     -0.037645
     -0.60817      1.96247      6.47296        -0.039712      0.017336      0.006555
     -0.56956      1.96957      3.34217        -0.057399      0.032053      0.007645
      0.72987     -1.93700      8.22350        -0.023355     -0.029537     -0.011075
      0.75623     -1.94213     11.43869        -0.005781      0.002114     -0.006230
      0.88359     -4.99642      8.30374         0.033197      0.011208      0.007741
      2.09055      0.23334      3.38348        -0.008371     -0.028611     -0.278213
      4.92903      1.87897      6.46474         0.016853      0.016943     -0.009437
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.51872361 eV

  ML energy  without entropy=     -319.51872361  ML energy(sigma->0) =     -319.51872361

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.22785770 E(eV): -.31951872E+03


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




--------------------------------------- Ionic step      135  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09863   -13.92313   -12.94133     1.22265    -0.64589    -0.22054
  in kB     -28.07501   -27.72552   -25.77043     2.43469    -1.28618    -0.43917
  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.   -28.075     -27.725     -25.770       2.435      -1.286      -0.439
  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)
 -----------------------------------------------------------------------------------
      2.12512      0.23003      6.51908         0.004715      0.030860      0.275380
      0.31448     -4.21364      4.75965        -0.100395     -0.430059     -0.131820
      1.29147     -2.17972      4.80988         0.636568      1.547387      0.037536
      0.27357     -1.98348      5.15768         0.067292      0.004096     -0.012059
      1.43639     -2.42530      3.75937         0.007948      0.043963      0.063142
      1.95768     -2.65033      5.53010         0.000460      0.074609     -0.037699
     -5.02636     -1.76520      9.71713        -0.005399     -0.004650     -0.001024
     -4.20364     -3.37921      7.78928         0.007238     -0.008941      0.005243
     -3.33656     -0.86780      7.87086         0.012085     -0.029803     -0.014002
     -1.75436      0.12896      9.79159         0.029237     -0.045827     -0.000684
     -1.74419      1.34406      2.42580        -0.003473     -0.013875     -0.001194
     -1.71442      1.11965      7.34330         0.038423     -0.037458     -0.032838
     -1.04168      1.89664      4.89508         0.008803      0.001390      0.000567
     -0.78537      3.52128      6.96724         0.024272      0.000939     -0.002289
     -0.73866     -1.33789      7.78519         0.009064      0.006747      0.001152
     -0.52672     -1.04472     11.90052        -0.003593     -0.004355      0.001220
     -4.50384      1.90588      9.65223        -0.402456     -0.290187      0.025617
      0.72452     -3.49424      7.69603        -0.015100     -0.011478      0.069144
      0.84520      5.57114      6.65904        -0.009137      0.010435      0.005347
      0.77377      1.09840      3.08376         0.006547     -0.034789      0.122200
      0.88073     -1.86700      9.83222         0.005626      0.004604     -0.003538
      0.88071      1.42418      6.68509         0.012185     -0.034115     -0.104195
      1.47728     -4.92140      9.80471        -0.011370     -0.016212      0.007982
      1.92763     -1.14714      7.53212        -0.000806      0.010720      0.003286
      1.93310     -0.56508      4.84793        -0.205519     -0.626073     -0.046406
     -2.09085      1.05458     12.22801        -0.009305     -0.030098      0.040842
     -5.85306     -1.32883      7.24012        -0.001409     -0.007041     -0.001581
     -1.74830      5.95626      7.16697         0.023484      0.014397     -0.031329
      3.38219      1.19495      3.39647        -0.034467     -0.086333      0.203376
      3.69352      0.89551      6.60468        -0.023731     -0.018180     -0.102543
      4.54204      3.39068      6.99030        -0.011687     -0.010209     -0.002712
     -4.60337     -1.83963      8.14785        -0.000000      0.007230     -0.005435
     -1.87296     -0.24993      8.20130        -0.005635     -0.009298     -0.000116
     -1.86747     -0.30512     11.36224         0.004863      0.005743     -0.008654
     -0.66267      5.02970      6.38403         0.029796     -0.035461     -0.037897
     -0.60818      1.96248      6.47296        -0.039886      0.017417      0.006527
     -0.56958      1.96958      3.34217        -0.057739      0.032227      0.007708
      0.72987     -1.93701      8.22349        -0.023510     -0.029713     -0.011117
      0.75623     -1.94213     11.43869        -0.005817      0.002109     -0.006277
      0.88360     -4.99642      8.30374         0.033339      0.011163      0.007904
      2.09054      0.23333      3.38339        -0.008430     -0.028890     -0.279254
      4.92904      1.87897      6.46474         0.016918      0.017008     -0.009510
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.52154913 eV

  ML energy  without entropy=     -319.52154913  ML energy(sigma->0) =     -319.52154913

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.22932168 E(eV): -.31952155E+03


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




--------------------------------------- Ionic step      136  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09834   -13.92335   -12.93843     1.22007    -0.64377    -0.22030
  in kB     -28.07443   -27.72597   -25.76467     2.42957    -1.28196    -0.43870
  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.   -28.074     -27.725     -25.765       2.430      -1.282      -0.439
  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)
 -----------------------------------------------------------------------------------
      2.12512      0.23004      6.51918         0.004731      0.030871      0.276549
      0.31441     -4.21396      4.75955        -0.100996     -0.430433     -0.132578
      1.29195     -2.17856      4.80991         0.637931      1.550954      0.037686
      0.27377     -1.98347      5.15764         0.067899      0.004411     -0.012110
      1.43641     -2.42517      3.75956         0.007993      0.044416      0.063617
      1.95768     -2.65011      5.52999         0.000430      0.075219     -0.037952
     -5.02637     -1.76521      9.71713        -0.005416     -0.004642     -0.001049
     -4.20364     -3.37921      7.78929         0.007293     -0.008988      0.005266
     -3.33656     -0.86782      7.87086         0.012141     -0.029937     -0.014062
     -1.75435      0.12893      9.79159         0.029467     -0.046163     -0.000692
     -1.74420      1.34405      2.42580        -0.003499     -0.013967     -0.001201
     -1.71440      1.11963      7.34328         0.038644     -0.037699     -0.033018
     -1.04167      1.89664      4.89508         0.008806      0.001427      0.000570
     -0.78536      3.52128      6.96724         0.024437      0.000910     -0.002300
     -0.73865     -1.33788      7.78519         0.009127      0.006758      0.001127
     -0.52672     -1.04472     11.90052        -0.003600     -0.004392      0.001237
     -4.50407      1.90571      9.65224        -0.403442     -0.290706      0.025782
      0.72451     -3.49425      7.69607        -0.015234     -0.011586      0.069586
      0.84519      5.57115      6.65904        -0.009191      0.010520      0.005371
      0.77377      1.09838      3.08383         0.006525     -0.034898      0.122869
      0.88074     -1.86700      9.83222         0.005661      0.004642     -0.003559
      0.88071      1.42416      6.68503         0.012215     -0.034254     -0.104809
      1.47727     -4.92141      9.80471        -0.011398     -0.016307      0.008042
      1.92763     -1.14713      7.53212        -0.000798      0.010720      0.003404
      1.93298     -0.56543      4.84790        -0.206087     -0.627555     -0.046766
     -2.09086      1.05457     12.22804        -0.009374     -0.030301      0.041080
     -5.85307     -1.32884      7.24012        -0.001417     -0.007074     -0.001586
     -1.74828      5.95626      7.16695         0.023632      0.014448     -0.031668
      3.38217      1.19490      3.39658        -0.034544     -0.086766      0.204470
      3.69351      0.89550      6.60462        -0.023803     -0.018249     -0.103130
      4.54203      3.39067      6.99030        -0.011764     -0.010264     -0.002732
     -4.60337     -1.83962      8.14785        -0.000009      0.007231     -0.005482
     -1.87297     -0.24993      8.20130        -0.005631     -0.009452     -0.000142
     -1.86747     -0.30512     11.36224         0.004935      0.005695     -0.008668
     -0.66266      5.02969      6.38402         0.030015     -0.035720     -0.038149
     -0.60820      1.96248      6.47296        -0.040059      0.017496      0.006498
     -0.56960      1.96959      3.34217        -0.058077      0.032399      0.007770
      0.72986     -1.93702      8.22349        -0.023664     -0.029888     -0.011157
      0.75623     -1.94213     11.43869        -0.005853      0.002103     -0.006323
      0.88361     -4.99641      8.30374         0.033478      0.011115      0.008068
      2.09054      0.23332      3.38330        -0.008488     -0.029167     -0.280276
      4.92905      1.87898      6.46473         0.016983      0.017072     -0.009583
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.52437796 eV

  ML energy  without entropy=     -319.52437796  ML energy(sigma->0) =     -319.52437796

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.23078414 E(eV): -.31952438E+03


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




--------------------------------------- Ionic step      137  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09805   -13.92351   -12.93553     1.21750    -0.64166    -0.22008
  in kB     -28.07384   -27.72628   -25.75889     2.42443    -1.27776    -0.43824
  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.   -28.074     -27.726     -25.759       2.425      -1.278      -0.438
  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)
 -----------------------------------------------------------------------------------
      2.12512      0.23005      6.51927         0.004748      0.030881      0.277702
      0.31433     -4.21429      4.75945        -0.101596     -0.430781     -0.133332
      1.29243     -2.17739      4.80993         0.639243      1.554394      0.037833
      0.27397     -1.98345      5.15761         0.068503      0.004733     -0.012158
      1.43643     -2.42503      3.75975         0.008039      0.044870      0.064087
      1.95768     -2.64988      5.52987         0.000403      0.075830     -0.038202
     -5.02637     -1.76521      9.71713        -0.005432     -0.004633     -0.001075
     -4.20363     -3.37922      7.78929         0.007347     -0.009034      0.005290
     -3.33655     -0.86784      7.87085         0.012196     -0.030071     -0.014122
     -1.75433      0.12890      9.79159         0.029698     -0.046498     -0.000701
     -1.74420      1.34404      2.42580        -0.003526     -0.014060     -0.001208
     -1.71437      1.11961      7.34326         0.038864     -0.037940     -0.033197
     -1.04167      1.89664      4.89508         0.008808      0.001464      0.000574
     -0.78534      3.52128      6.96724         0.024601      0.000880     -0.002311
     -0.73865     -1.33788      7.78519         0.009189      0.006769      0.001101
     -0.52673     -1.04472     11.90053        -0.003607     -0.004428      0.001254
     -4.50429      1.90555      9.65226        -0.404408     -0.291211      0.025948
      0.72450     -3.49426      7.69611        -0.015368     -0.011693      0.070025
      0.84519      5.57115      6.65905        -0.009244      0.010605      0.005394
      0.77378      1.09836      3.08390         0.006501     -0.035005      0.123534
      0.88074     -1.86700      9.83222         0.005695      0.004680     -0.003581
      0.88072      1.42414      6.68497         0.012243     -0.034390     -0.105419
      1.47727     -4.92142      9.80471        -0.011425     -0.016401      0.008103
      1.92763     -1.14713      7.53212        -0.000790      0.010720      0.003525
      1.93287     -0.56579      4.84788        -0.206630     -0.628963     -0.047126
     -2.09086      1.05455     12.22806        -0.009443     -0.030504      0.041317
     -5.85307     -1.32884      7.24012        -0.001424     -0.007108     -0.001590
     -1.74827      5.95627      7.16693         0.023778      0.014499     -0.032010
      3.38215      1.19485      3.39670        -0.034616     -0.087195      0.205557
      3.69350      0.89549      6.60456        -0.023872     -0.018316     -0.103714
      4.54202      3.39066      6.99030        -0.011841     -0.010320     -0.002752
     -4.60337     -1.83962      8.14785        -0.000019      0.007232     -0.005529
     -1.87297     -0.24994      8.20130        -0.005626     -0.009607     -0.000167
     -1.86747     -0.30512     11.36224         0.005007      0.005646     -0.008682
     -0.66265      5.02968      6.38401         0.030235     -0.035979     -0.038401
     -0.60821      1.96249      6.47297        -0.040228      0.017574      0.006467
     -0.56961      1.96960      3.34217        -0.058414      0.032570      0.007833
      0.72985     -1.93703      8.22348        -0.023818     -0.030062     -0.011196
      0.75622     -1.94213     11.43869        -0.005889      0.002098     -0.006369
      0.88362     -4.99641      8.30374         0.033614      0.011064      0.008234
      2.09054      0.23331      3.38321        -0.008545     -0.029444     -0.281279
      4.92905      1.87898      6.46473         0.017047      0.017134     -0.009656
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.52720992 eV

  ML energy  without entropy=     -319.52720992  ML energy(sigma->0) =     -319.52720992

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.23224510 E(eV): -.31952721E+03


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




--------------------------------------- Ionic step      138  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09774   -13.92359   -12.93262     1.21492    -0.63956    -0.21985
  in kB     -28.07324   -27.72645   -25.75310     2.41930    -1.27357    -0.43780
  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.   -28.073     -27.726     -25.753       2.419      -1.274      -0.438
  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)
 -----------------------------------------------------------------------------------
      2.12512      0.23006      6.51936         0.004764      0.030888      0.278840
      0.31426     -4.21461      4.75935        -0.102196     -0.431105     -0.134084
      1.29291     -2.17623      4.80996         0.640505      1.557706      0.037978
      0.27418     -1.98344      5.15757         0.069104      0.005060     -0.012205
      1.43646     -2.42490      3.75994         0.008087      0.045327      0.064552
      1.95768     -2.64966      5.52976         0.000380      0.076442     -0.038448
     -5.02637     -1.76521      9.71713        -0.005448     -0.004624     -0.001101
     -4.20363     -3.37922      7.78929         0.007402     -0.009080      0.005313
     -3.33654     -0.86785      7.87084         0.012251     -0.030203     -0.014182
     -1.75431      0.12888      9.79159         0.029928     -0.046833     -0.000709
     -1.74420      1.34403      2.42580        -0.003553     -0.014152     -0.001215
     -1.71435      1.11959      7.34324         0.039083     -0.038181     -0.033374
     -1.04166      1.89664      4.89508         0.008808      0.001502      0.000578
     -0.78533      3.52128      6.96724         0.024765      0.000850     -0.002321
     -0.73864     -1.33787      7.78519         0.009252      0.006779      0.001075
     -0.52673     -1.04473     11.90053        -0.003614     -0.004465      0.001271
     -4.50452      1.90538      9.65227        -0.405355     -0.291701      0.026112
      0.72449     -3.49426      7.69615        -0.015502     -0.011801      0.070463
      0.84518      5.57116      6.65905        -0.009296      0.010689      0.005417
      0.77378      1.09834      3.08397         0.006475     -0.035108      0.124194
      0.88074     -1.86699      9.83221         0.005730      0.004717     -0.003602
      0.88073      1.42412      6.68491         0.012270     -0.034523     -0.106025
      1.47726     -4.92143      9.80472        -0.011450     -0.016495      0.008163
      1.92762     -1.14712      7.53212        -0.000782      0.010718      0.003649
      1.93275     -0.56614      4.84785        -0.207148     -0.630297     -0.047485
     -2.09087      1.05453     12.22808        -0.009513     -0.030706      0.041552
     -5.85307     -1.32884      7.24012        -0.001432     -0.007142     -0.001595
     -1.74826      5.95628      7.16691         0.023924      0.014549     -0.032354
      3.38213      1.19481      3.39681        -0.034685     -0.087618      0.206636
      3.69348      0.89548      6.60450        -0.023938     -0.018382     -0.104293
      4.54202      3.39066      6.99030        -0.011918     -0.010375     -0.002772
     -4.60337     -1.83962      8.14785        -0.000028      0.007232     -0.005576
     -1.87297     -0.24994      8.20130        -0.005620     -0.009763     -0.000193
     -1.86747     -0.30511     11.36223         0.005079      0.005596     -0.008695
     -0.66264      5.02967      6.38400         0.030454     -0.036237     -0.038653
     -0.60822      1.96249      6.47297        -0.040396      0.017651      0.006435
     -0.56963      1.96961      3.34218        -0.058748      0.032739      0.007896
      0.72984     -1.93704      8.22348        -0.023971     -0.030236     -0.011234
      0.75622     -1.94212     11.43868        -0.005925      0.002091     -0.006415
      0.88363     -4.99641      8.30375         0.033749      0.011012      0.008401
      2.09054      0.23330      3.38312        -0.008601     -0.029719     -0.282265
      4.92906      1.87899      6.46473         0.017109      0.017196     -0.009730
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.53004484 eV

  ML energy  without entropy=     -319.53004484  ML energy(sigma->0) =     -319.53004484

      MLFF:  cpu time      0.0098: real time      0.0144
     LOOP+:  cpu time      0.0098: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.23370461 E(eV): -.31953004E+03


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




--------------------------------------- Ionic step      139  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09743   -13.92360   -12.92970     1.21233    -0.63746    -0.21964
  in kB     -28.07262   -27.72646   -25.74729     2.41415    -1.26940    -0.43737
  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.   -28.073     -27.726     -25.747       2.414      -1.269      -0.437
  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)
 -----------------------------------------------------------------------------------
      2.12512      0.23007      6.51945         0.004781      0.030893      0.279963
      0.31418     -4.21493      4.75925        -0.102796     -0.431405     -0.134832
      1.29338     -2.17507      4.80999         0.641715      1.560890      0.038121
      0.27438     -1.98342      5.15753         0.069703      0.005394     -0.012251
      1.43648     -2.42477      3.76013         0.008136      0.045785      0.065012
      1.95768     -2.64943      5.52964         0.000360      0.077054     -0.038691
     -5.02638     -1.76521      9.71713        -0.005464     -0.004615     -0.001128
     -4.20362     -3.37923      7.78929         0.007456     -0.009126      0.005336
     -3.33653     -0.86787      7.87083         0.012305     -0.030334     -0.014240
     -1.75430      0.12885      9.79159         0.030157     -0.047166     -0.000718
     -1.74420      1.34402      2.42580        -0.003579     -0.014243     -0.001221
     -1.71433      1.11957      7.34323         0.039300     -0.038420     -0.033550
     -1.04166      1.89664      4.89508         0.008807      0.001540      0.000582
     -0.78532      3.52128      6.96724         0.024930      0.000819     -0.002332
     -0.73864     -1.33787      7.78519         0.009315      0.006789      0.001049
     -0.52673     -1.04473     11.90053        -0.003621     -0.004502      0.001288
     -4.50475      1.90522      9.65229        -0.406284     -0.292178      0.026277
      0.72449     -3.49427      7.69619        -0.015636     -0.011908      0.070899
      0.84518      5.57117      6.65905        -0.009349      0.010773      0.005440
      0.77378      1.09832      3.08404         0.006448     -0.035210      0.124849
      0.88075     -1.86699      9.83221         0.005764      0.004755     -0.003623
      0.88073      1.42410      6.68485         0.012296     -0.034654     -0.106628
      1.47726     -4.92144      9.80472        -0.011474     -0.016588      0.008224
      1.92762     -1.14712      7.53213        -0.000773      0.010715      0.003775
      1.93263     -0.56649      4.84783        -0.207641     -0.631555     -0.047845
     -2.09087      1.05452     12.22811        -0.009582     -0.030908      0.041786
     -5.85307     -1.32885      7.24012        -0.001439     -0.007175     -0.001599
     -1.74824      5.95629      7.16690         0.024070      0.014599     -0.032701
      3.38211      1.19476      3.39693        -0.034750     -0.088038      0.207709
      3.69347      0.89547      6.60444        -0.024002     -0.018447     -0.104869
      4.54201      3.39065      6.99030        -0.011994     -0.010429     -0.002792
     -4.60337     -1.83962      8.14785        -0.000037      0.007232     -0.005624
     -1.87297     -0.24994      8.20130        -0.005614     -0.009919     -0.000219
     -1.86747     -0.30511     11.36223         0.005151      0.005545     -0.008707
     -0.66263      5.02966      6.38398         0.030673     -0.036494     -0.038904
     -0.60823      1.96250      6.47297        -0.040562      0.017727      0.006402
     -0.56965      1.96963      3.34218        -0.059080      0.032906      0.007959
      0.72984     -1.93705      8.22348        -0.024124     -0.030408     -0.011270
      0.75622     -1.94212     11.43868        -0.005960      0.002085     -0.006461
      0.88364     -4.99640      8.30375         0.033880      0.010957      0.008570
      2.09053      0.23329      3.38303        -0.008656     -0.029994     -0.283231
      4.92906      1.87899      6.46473         0.017171      0.017256     -0.009804
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.53288253 eV

  ML energy  without entropy=     -319.53288253  ML energy(sigma->0) =     -319.53288253

      MLFF:  cpu time      0.0101: real time      0.0135
     LOOP+:  cpu time      0.0101: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.23516270 E(eV): -.31953288E+03


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




--------------------------------------- Ionic step      140  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09712   -13.92354   -12.92678     1.20975    -0.63538    -0.21943
  in kB     -28.07199   -27.72634   -25.74146     2.40900    -1.26524    -0.43696
  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.   -28.072     -27.726     -25.741       2.409      -1.265      -0.437
  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)
 -----------------------------------------------------------------------------------
      2.12512      0.23008      6.51955         0.004798      0.030896      0.281070
      0.31410     -4.21525      4.75915        -0.103396     -0.431680     -0.135577
      1.29386     -2.17391      4.81002         0.642874      1.563946      0.038261
      0.27459     -1.98341      5.15750         0.070298      0.005733     -0.012294
      1.43651     -2.42463      3.76032         0.008186      0.046245      0.065467
      1.95768     -2.64920      5.52953         0.000344      0.077666     -0.038929
     -5.02638     -1.76522      9.71712        -0.005480     -0.004605     -0.001155
     -4.20362     -3.37923      7.78930         0.007510     -0.009170      0.005359
     -3.33653     -0.86789      7.87082         0.012359     -0.030464     -0.014299
     -1.75428      0.12883      9.79159         0.030387     -0.047499     -0.000727
     -1.74420      1.34402      2.42580        -0.003606     -0.014335     -0.001228
     -1.71431      1.11955      7.34321         0.039516     -0.038659     -0.033726
     -1.04165      1.89664      4.89508         0.008805      0.001579      0.000586
     -0.78530      3.52128      6.96724         0.025094      0.000788     -0.002343
     -0.73863     -1.33787      7.78519         0.009377      0.006799      0.001022
     -0.52673     -1.04473     11.90053        -0.003627     -0.004540      0.001305
     -4.50497      1.90506      9.65230        -0.407193     -0.292640      0.026441
      0.72448     -3.49428      7.69623        -0.015770     -0.012016      0.071333
      0.84517      5.57117      6.65906        -0.009400      0.010858      0.005462
      0.77379      1.09830      3.08411         0.006418     -0.035308      0.125499
      0.88075     -1.86699      9.83221         0.005798      0.004793     -0.003644
      0.88074      1.42408      6.68480         0.012320     -0.034782     -0.107226
      1.47725     -4.92145      9.80473        -0.011496     -0.016681      0.008284
      1.92762     -1.14711      7.53213        -0.000763      0.010712      0.003904
      1.93252     -0.56685      4.84780        -0.208107     -0.632738     -0.048204
     -2.09088      1.05450     12.22813        -0.009651     -0.031109      0.042019
     -5.85307     -1.32885      7.24012        -0.001447     -0.007208     -0.001604
     -1.74823      5.95630      7.16688         0.024215      0.014648     -0.033051
      3.38209      1.19471      3.39704        -0.034810     -0.088452      0.208774
      3.69346      0.89546      6.60439        -0.024064     -0.018510     -0.105441
      4.54200      3.39065      6.99030        -0.012071     -0.010483     -0.002812
     -4.60337     -1.83961      8.14784        -0.000047      0.007231     -0.005671
     -1.87297     -0.24994      8.20130        -0.005608     -0.010076     -0.000245
     -1.86746     -0.30511     11.36223         0.005223      0.005494     -0.008719
     -0.66262      5.02965      6.38397         0.030892     -0.036751     -0.039154
     -0.60825      1.96251      6.47297        -0.040725      0.017802      0.006367
     -0.56967      1.96964      3.34218        -0.059410      0.033072      0.008023
      0.72983     -1.93706      8.22347        -0.024277     -0.030581     -0.011304
      0.75622     -1.94212     11.43868        -0.005996      0.002078     -0.006506
      0.88365     -4.99640      8.30375         0.034009      0.010900      0.008740
      2.09053      0.23328      3.38294        -0.008709     -0.030267     -0.284179
      4.92907      1.87900      6.46472         0.017231      0.017315     -0.009878
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.53572280 eV

  ML energy  without entropy=     -319.53572280  ML energy(sigma->0) =     -319.53572280

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.23661938 E(eV): -.31953572E+03


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




--------------------------------------- Ionic step      141  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09679   -13.92339   -12.92384     1.20716    -0.63330    -0.21923
  in kB     -28.07135   -27.72605   -25.73561     2.40386    -1.26111    -0.43656
  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.   -28.071     -27.726     -25.736       2.404      -1.261      -0.437
  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)
 -----------------------------------------------------------------------------------
      2.12513      0.23009      6.51964         0.004815      0.030897      0.282162
      0.31403     -4.21557      4.75905        -0.103996     -0.431932     -0.136319
      1.29434     -2.17276      4.81005         0.643982      1.566873      0.038400
      0.27479     -1.98339      5.15746         0.070891      0.006077     -0.012335
      1.43653     -2.42449      3.76052         0.008238      0.046707      0.065918
      1.95769     -2.64897      5.52941         0.000332      0.078279     -0.039164
     -5.02638     -1.76522      9.71712        -0.005496     -0.004596     -0.001183
     -4.20362     -3.37924      7.78930         0.007564     -0.009215      0.005381
     -3.33652     -0.86790      7.87082         0.012413     -0.030593     -0.014356
     -1.75426      0.12880      9.79159         0.030616     -0.047831     -0.000736
     -1.74421      1.34401      2.42580        -0.003633     -0.014426     -0.001234
     -1.71429      1.11953      7.34319         0.039731     -0.038898     -0.033900
     -1.04165      1.89664      4.89508         0.008802      0.001618      0.000591
     -0.78529      3.52128      6.96724         0.025258      0.000757     -0.002353
     -0.73863     -1.33786      7.78519         0.009439      0.006808      0.000995
     -0.52673     -1.04473     11.90053        -0.003633     -0.004577      0.001322
     -4.50520      1.90490      9.65232        -0.408084     -0.293089      0.026605
      0.72447     -3.49428      7.69627        -0.015904     -0.012123      0.071765
      0.84517      5.57118      6.65906        -0.009452      0.010942      0.005484
      0.77379      1.09828      3.08418         0.006386     -0.035403      0.126143
      0.88075     -1.86699      9.83221         0.005832      0.004831     -0.003664
      0.88075      1.42406      6.68474         0.012342     -0.034907     -0.107821
      1.47724     -4.92146      9.80473        -0.011517     -0.016773      0.008345
      1.92762     -1.14710      7.53213        -0.000753      0.010707      0.004036
      1.93240     -0.56720      4.84777        -0.208548     -0.633844     -0.048564
     -2.09088      1.05448     12.22815        -0.009720     -0.031310      0.042251
     -5.85307     -1.32886      7.24012        -0.001454     -0.007241     -0.001608
     -1.74822      5.95631      7.16686         0.024359      0.014697     -0.033403
      3.38207      1.19466      3.39716        -0.034867     -0.088862      0.209831
      3.69344      0.89545      6.60433        -0.024123     -0.018571     -0.106009
      4.54200      3.39064      6.99029        -0.012147     -0.010537     -0.002832
     -4.60337     -1.83961      8.14784        -0.000056      0.007229     -0.005719
     -1.87298     -0.24995      8.20130        -0.005600     -0.010234     -0.000272
     -1.86746     -0.30511     11.36222         0.005296      0.005441     -0.008730
     -0.66261      5.02963      6.38396         0.031111     -0.037007     -0.039405
     -0.60826      1.96251      6.47297        -0.040886      0.017875      0.006331
     -0.56969      1.96965      3.34218        -0.059738      0.033237      0.008087
      0.72982     -1.93707      8.22347        -0.024430     -0.030752     -0.011338
      0.75622     -1.94212     11.43868        -0.006031      0.002071     -0.006552
      0.88366     -4.99640      8.30376         0.034136      0.010840      0.008911
      2.09053      0.23327      3.38285        -0.008762     -0.030538     -0.285109
      4.92907      1.87901      6.46472         0.017290      0.017373     -0.009952
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.53856548 eV

  ML energy  without entropy=     -319.53856548  ML energy(sigma->0) =     -319.53856548

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.23807471 E(eV): -.31953857E+03


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




--------------------------------------- Ionic step      142  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09646   -13.92317   -12.92089     1.20458    -0.63123    -0.21904
  in kB     -28.07068   -27.72560   -25.72974     2.39871    -1.25698    -0.43618
  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.   -28.071     -27.725     -25.730       2.399      -1.257      -0.436
  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)
 -----------------------------------------------------------------------------------
      2.12513      0.23010      6.51973         0.004832      0.030897      0.283239
      0.31395     -4.21589      4.75895        -0.104596     -0.432159     -0.137057
      1.29481     -2.17160      4.81008         0.645039      1.569671      0.038536
      0.27500     -1.98337      5.15743         0.071480      0.006428     -0.012375
      1.43655     -2.42436      3.76071         0.008291      0.047171      0.066363
      1.95769     -2.64874      5.52930         0.000323      0.078891     -0.039395
     -5.02639     -1.76522      9.71712        -0.005511     -0.004586     -0.001211
     -4.20361     -3.37924      7.78930         0.007617     -0.009258      0.005403
     -3.33651     -0.86792      7.87081         0.012466     -0.030721     -0.014413
     -1.75425      0.12877      9.79159         0.030844     -0.048162     -0.000745
     -1.74421      1.34400      2.42580        -0.003661     -0.014517     -0.001240
     -1.71426      1.11950      7.34317         0.039944     -0.039135     -0.034072
     -1.04164      1.89664      4.89508         0.008797      0.001658      0.000595
     -0.78528      3.52128      6.96723         0.025422      0.000725     -0.002364
     -0.73862     -1.33786      7.78519         0.009501      0.006817      0.000968
     -0.52674     -1.04474     11.90053        -0.003639     -0.004614      0.001340
     -4.50543      1.90473      9.65233        -0.408957     -0.293524      0.026768
      0.72446     -3.49429      7.69631        -0.016038     -0.012230      0.072194
      0.84516      5.57118      6.65906        -0.009502      0.011025      0.005506
      0.77379      1.09826      3.08425         0.006353     -0.035496      0.126783
      0.88076     -1.86698      9.83221         0.005866      0.004869     -0.003685
      0.88075      1.42404      6.68468         0.012363     -0.035030     -0.108412
      1.47724     -4.92147      9.80474        -0.011537     -0.016864      0.008405
      1.92762     -1.14710      7.53213        -0.000743      0.010701      0.004170
      1.93229     -0.56755      4.84775        -0.208962     -0.634872     -0.048923
     -2.09089      1.05446     12.22818        -0.009788     -0.031511      0.042481
     -5.85307     -1.32886      7.24012        -0.001462     -0.007274     -0.001613
     -1.74820      5.95631      7.16684         0.024503      0.014745     -0.033758
      3.38205      1.19461      3.39728        -0.034919     -0.089268      0.210882
      3.69343      0.89544      6.60427        -0.024179     -0.018631     -0.106572
      4.54199      3.39063      6.99029        -0.012223     -0.010590     -0.002851
     -4.60337     -1.83961      8.14784        -0.000066      0.007226     -0.005766
     -1.87298     -0.24995      8.20130        -0.005593     -0.010392     -0.000299
     -1.86746     -0.30511     11.36222         0.005368      0.005388     -0.008740
     -0.66260      5.02962      6.38395         0.031330     -0.037263     -0.039654
     -0.60827      1.96252      6.47298        -0.041045      0.017947      0.006294
     -0.56971      1.96966      3.34219        -0.060063      0.033399      0.008150
      0.72981     -1.93708      8.22347        -0.024582     -0.030922     -0.011369
      0.75621     -1.94212     11.43868        -0.006067      0.002063     -0.006598
      0.88367     -4.99639      8.30376         0.034260      0.010778      0.009084
      2.09052      0.23326      3.38276        -0.008814     -0.030809     -0.286020
      4.92908      1.87901      6.46472         0.017347      0.017430     -0.010026
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.54141038 eV

  ML energy  without entropy=     -319.54141038  ML energy(sigma->0) =     -319.54141038

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.23952870 E(eV): -.31954141E+03


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




--------------------------------------- Ionic step      143  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09611   -13.92286   -12.91793     1.20199    -0.62917    -0.21885
  in kB     -28.07000   -27.72500   -25.72384     2.39356    -1.25288    -0.43581
  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.   -28.070     -27.725     -25.724       2.394      -1.253      -0.436
  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)
 -----------------------------------------------------------------------------------
      2.12513      0.23011      6.51982         0.004850      0.030895      0.284301
      0.31387     -4.21621      4.75885        -0.105195     -0.432363     -0.137793
      1.29528     -2.17045      4.81010         0.646044      1.572339      0.038669
      0.27521     -1.98336      5.15739         0.072066      0.006784     -0.012413
      1.43658     -2.42422      3.76091         0.008345      0.047636      0.066802
      1.95769     -2.64851      5.52918         0.000318      0.079504     -0.039622
     -5.02639     -1.76522      9.71712        -0.005527     -0.004577     -0.001240
     -4.20361     -3.37925      7.78931         0.007670     -0.009302      0.005425
     -3.33651     -0.86794      7.87080         0.012519     -0.030848     -0.014470
     -1.75423      0.12875      9.79159         0.031073     -0.048493     -0.000754
     -1.74421      1.34399      2.42580        -0.003688     -0.014607     -0.001247
     -1.71424      1.11948      7.34315         0.040156     -0.039372     -0.034244
     -1.04164      1.89664      4.89508         0.008791      0.001698      0.000599
     -0.78526      3.52128      6.96723         0.025586      0.000693     -0.002374
     -0.73862     -1.33786      7.78519         0.009563      0.006825      0.000940
     -0.52674     -1.04474     11.90053        -0.003644     -0.004651      0.001357
     -4.50565      1.90457      9.65235        -0.409811     -0.293945      0.026931
      0.72445     -3.49430      7.69635        -0.016173     -0.012337      0.072622
      0.84516      5.57119      6.65906        -0.009553      0.011109      0.005528
      0.77380      1.09824      3.08432         0.006317     -0.035586      0.127417
      0.88076     -1.86698      9.83220         0.005899      0.004907     -0.003705
      0.88076      1.42402      6.68462         0.012382     -0.035150     -0.109000
      1.47723     -4.92148      9.80474        -0.011555     -0.016955      0.008466
      1.92762     -1.14709      7.53214        -0.000732      0.010694      0.004307
      1.93217     -0.56790      4.84772        -0.209349     -0.635822     -0.049282
     -2.09089      1.05445     12.22820        -0.009857     -0.031711      0.042709
     -5.85307     -1.32886      7.24012        -0.001469     -0.007306     -0.001617
     -1.74819      5.95632      7.16682         0.024646      0.014793     -0.034115
      3.38204      1.19456      3.39739        -0.034967     -0.089668      0.211924
      3.69342      0.89543      6.60421        -0.024234     -0.018690     -0.107132
      4.54198      3.39063      6.99029        -0.012299     -0.010642     -0.002871
     -4.60337     -1.83961      8.14784        -0.000076      0.007223     -0.005814
     -1.87298     -0.24995      8.20130        -0.005584     -0.010551     -0.000326
     -1.86746     -0.30511     11.36222         0.005441      0.005333     -0.008750
     -0.66259      5.02961      6.38393         0.031549     -0.037517     -0.039904
     -0.60829      1.96252      6.47298        -0.041202      0.018018      0.006256
     -0.56973      1.96967      3.34219        -0.060387      0.033560      0.008215
      0.72981     -1.93709      8.22346        -0.024734     -0.031092     -0.011400
      0.75621     -1.94212     11.43867        -0.006102      0.002055     -0.006644
      0.88368     -4.99639      8.30376         0.034381      0.010714      0.009258
      2.09052      0.23325      3.38267        -0.008864     -0.031078     -0.286913
      4.92908      1.87902      6.46471         0.017404      0.017485     -0.010100
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.54425731 eV

  ML energy  without entropy=     -319.54425731  ML energy(sigma->0) =     -319.54425731

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.24098140 E(eV): -.31954426E+03


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




--------------------------------------- Ionic step      144  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09576   -13.92248   -12.91496     1.19941    -0.62711    -0.21868
  in kB     -28.06929   -27.72422   -25.71793     2.38842    -1.24878    -0.43546
  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.   -28.069     -27.724     -25.718       2.389      -1.249      -0.435
  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)
 -----------------------------------------------------------------------------------
      2.12513      0.23012      6.51992         0.004867      0.030891      0.285347
      0.31380     -4.21652      4.75875        -0.105795     -0.432544     -0.138525
      1.29576     -2.16930      4.81013         0.646997      1.574877      0.038801
      0.27542     -1.98334      5.15735         0.072648      0.007146     -0.012448
      1.43660     -2.42408      3.76110         0.008401      0.048102      0.067237
      1.95769     -2.64828      5.52907         0.000317      0.080117     -0.039845
     -5.02639     -1.76523      9.71712        -0.005542     -0.004567     -0.001269
     -4.20360     -3.37925      7.78931         0.007723     -0.009344      0.005446
     -3.33650     -0.86796      7.87079         0.012572     -0.030973     -0.014526
     -1.75421      0.12872      9.79159         0.031301     -0.048822     -0.000764
     -1.74421      1.34398      2.42580        -0.003715     -0.014697     -0.001252
     -1.71422      1.11946      7.34313         0.040366     -0.039608     -0.034414
     -1.04163      1.89664      4.89508         0.008783      0.001739      0.000604
     -0.78525      3.52129      6.96723         0.025750      0.000661     -0.002385
     -0.73861     -1.33785      7.78520         0.009625      0.006832      0.000912
     -0.52674     -1.04474     11.90053        -0.003650     -0.004689      0.001375
     -4.50588      1.90441      9.65236        -0.410647     -0.294354      0.027094
      0.72444     -3.49430      7.69639        -0.016308     -0.012445      0.073047
      0.84515      5.57120      6.65907        -0.009602      0.011192      0.005549
      0.77380      1.09822      3.08439         0.006280     -0.035673      0.128047
      0.88076     -1.86698      9.83220         0.005933      0.004945     -0.003724
      0.88077      1.42401      6.68456         0.012400     -0.035268     -0.109583
      1.47722     -4.92149      9.80475        -0.011572     -0.017045      0.008526
      1.92762     -1.14709      7.53214        -0.000721      0.010686      0.004447
      1.93206     -0.56825      4.84769        -0.209709     -0.636693     -0.049641
     -2.09090      1.05443     12.22822        -0.009926     -0.031911      0.042937
     -5.85307     -1.32887      7.24012        -0.001476     -0.007339     -0.001622
     -1.74818      5.95633      7.16680         0.024788      0.014840     -0.034475
      3.38202      1.19451      3.39751        -0.035012     -0.090064      0.212960
      3.69340      0.89542      6.60415        -0.024285     -0.018747     -0.107687
      4.54198      3.39062      6.99029        -0.012374     -0.010694     -0.002891
     -4.60337     -1.83960      8.14784        -0.000085      0.007219     -0.005862
     -1.87298     -0.24996      8.20130        -0.005575     -0.010711     -0.000353
     -1.86746     -0.30510     11.36222         0.005514      0.005278     -0.008759
     -0.66258      5.02960      6.38392         0.031768     -0.037771     -0.040153
     -0.60830      1.96253      6.47298        -0.041356      0.018088      0.006217
     -0.56975      1.96968      3.34219        -0.060708      0.033719      0.008279
      0.72980     -1.93710      8.22346        -0.024886     -0.031261     -0.011429
      0.75621     -1.94212     11.43867        -0.006137      0.002046     -0.006689
      0.88369     -4.99639      8.30376         0.034500      0.010647      0.009434
      2.09052      0.23324      3.38258        -0.008913     -0.031345     -0.287787
      4.92909      1.87902      6.46471         0.017459      0.017539     -0.010175
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.54710610 eV

  ML energy  without entropy=     -319.54710610  ML energy(sigma->0) =     -319.54710610

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.24243282 E(eV): -.31954711E+03


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




--------------------------------------- Ionic step      145  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09539   -13.92200   -12.91198     1.19683    -0.62506    -0.21851
  in kB     -28.06856   -27.72328   -25.71199     2.38329    -1.24471    -0.43512
  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.   -28.068     -27.723     -25.712       2.383      -1.245      -0.435
  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)
 -----------------------------------------------------------------------------------
      2.12513      0.23013      6.52001         0.004885      0.030885      0.286378
      0.31372     -4.21684      4.75865        -0.106395     -0.432702     -0.139255
      1.29623     -2.16815      4.81016         0.647898      1.577284      0.038931
      0.27564     -1.98332      5.15732         0.073227      0.007514     -0.012482
      1.43663     -2.42394      3.76130         0.008459      0.048570      0.067665
      1.95769     -2.64804      5.52895         0.000320      0.080730     -0.040064
     -5.02639     -1.76523      9.71712        -0.005556     -0.004557     -0.001299
     -4.20360     -3.37926      7.78931         0.007776     -0.009386      0.005468
     -3.33649     -0.86797      7.87079         0.012624     -0.031098     -0.014582
     -1.75420      0.12869      9.79159         0.031528     -0.049151     -0.000773
     -1.74421      1.34398      2.42580        -0.003743     -0.014787     -0.001258
     -1.71420      1.11944      7.34311         0.040576     -0.039844     -0.034583
     -1.04163      1.89664      4.89508         0.008775      0.001780      0.000608
     -0.78523      3.52129      6.96723         0.025914      0.000628     -0.002395
     -0.73861     -1.33785      7.78520         0.009687      0.006840      0.000883
     -0.52674     -1.04474     11.90053        -0.003655     -0.004726      0.001393
     -4.50610      1.90425      9.65237        -0.411465     -0.294749      0.027256
      0.72443     -3.49431      7.69643        -0.016442     -0.012552      0.073470
      0.84515      5.57120      6.65907        -0.009652      0.011275      0.005570
      0.77380      1.09820      3.08446         0.006240     -0.035758      0.128671
      0.88077     -1.86697      9.83220         0.005967      0.004983     -0.003744
      0.88077      1.42399      6.68450         0.012416     -0.035382     -0.110162
      1.47722     -4.92150      9.80475        -0.011587     -0.017134      0.008587
      1.92762     -1.14708      7.53214        -0.000710      0.010677      0.004590
      1.93194     -0.56860      4.84766        -0.210042     -0.637484     -0.049999
     -2.09090      1.05441     12.22825        -0.009994     -0.032110      0.043163
     -5.85307     -1.32887      7.24011        -0.001484     -0.007371     -0.001626
     -1.74816      5.95634      7.16678         0.024930      0.014887     -0.034838
      3.38200      1.19446      3.39762        -0.035052     -0.090455      0.213988
      3.69339      0.89541      6.60409        -0.024334     -0.018802     -0.108239
      4.54197      3.39062      6.99029        -0.012450     -0.010745     -0.002911
     -4.60337     -1.83960      8.14784        -0.000095      0.007214     -0.005910
     -1.87298     -0.24996      8.20130        -0.005566     -0.010872     -0.000381
     -1.86746     -0.30510     11.36221         0.005587      0.005222     -0.008767
     -0.66257      5.02959      6.38391         0.031987     -0.038025     -0.040401
     -0.60831      1.96253      6.47298        -0.041508      0.018157      0.006176
     -0.56976      1.96969      3.34220        -0.061027      0.033877      0.008344
      0.72979     -1.93711      8.22346        -0.025038     -0.031429     -0.011456
      0.75621     -1.94212     11.43867        -0.006172      0.002037     -0.006735
      0.88370     -4.99638      8.30377         0.034616      0.010578      0.009611
      2.09052      0.23323      3.38249        -0.008961     -0.031611     -0.288642
      4.92909      1.87903      6.46471         0.017513      0.017592     -0.010249
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.54995655 eV

  ML energy  without entropy=     -319.54995655  ML energy(sigma->0) =     -319.54995655

      MLFF:  cpu time      0.0099: real time      0.0188
     LOOP+:  cpu time      0.0099: real time      0.0188

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.24388301 E(eV): -.31954996E+03


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




--------------------------------------- Ionic step      146  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09502   -13.92144   -12.90898     1.19426    -0.62303    -0.21834
  in kB     -28.06781   -27.72215   -25.70602     2.37816    -1.24065    -0.43479
  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.   -28.068     -27.722     -25.706       2.378      -1.241      -0.435
  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)
 -----------------------------------------------------------------------------------
      2.12513      0.23014      6.52010         0.004904      0.030878      0.287393
      0.31364     -4.21715      4.75854        -0.106994     -0.432837     -0.139981
      1.29670     -2.16700      4.81019         0.648747      1.579560      0.039058
      0.27585     -1.98330      5.15728         0.073801      0.007887     -0.012514
      1.43665     -2.42380      3.76149         0.008517      0.049039      0.068088
      1.95769     -2.64781      5.52883         0.000328      0.081343     -0.040279
     -5.02640     -1.76523      9.71712        -0.005571     -0.004548     -0.001329
     -4.20360     -3.37926      7.78932         0.007828     -0.009428      0.005489
     -3.33649     -0.86799      7.87078         0.012676     -0.031222     -0.014637
     -1.75418      0.12867      9.79159         0.031756     -0.049479     -0.000782
     -1.74422      1.34397      2.42579        -0.003770     -0.014877     -0.001264
     -1.71418      1.11942      7.34309         0.040783     -0.040079     -0.034751
     -1.04163      1.89664      4.89508         0.008765      0.001822      0.000612
     -0.78522      3.52129      6.96723         0.026079      0.000595     -0.002405
     -0.73860     -1.33784      7.78520         0.009749      0.006847      0.000854
     -0.52674     -1.04475     11.90053        -0.003659     -0.004764      0.001411
     -4.50633      1.90409      9.65239        -0.412265     -0.295130      0.027418
      0.72442     -3.49432      7.69647        -0.016577     -0.012659      0.073891
      0.84514      5.57121      6.65907        -0.009700      0.011358      0.005591
      0.77381      1.09818      3.08453         0.006198     -0.035839      0.129289
      0.88077     -1.86697      9.83220         0.006000      0.005021     -0.003763
      0.88078      1.42397      6.68444         0.012431     -0.035494     -0.110737
      1.47721     -4.92150      9.80476        -0.011601     -0.017223      0.008647
      1.92762     -1.14707      7.53214        -0.000698      0.010667      0.004736
      1.93183     -0.56894      4.84764        -0.210347     -0.638194     -0.050357
     -2.09091      1.05439     12.22827        -0.010063     -0.032308      0.043388
     -5.85307     -1.32888      7.24011        -0.001491     -0.007403     -0.001630
     -1.74815      5.95635      7.16677         0.025071      0.014933     -0.035203
      3.38198      1.19441      3.39774        -0.035087     -0.090841      0.215008
      3.69338      0.89540      6.60403        -0.024381     -0.018856     -0.108786
      4.54196      3.39061      6.99029        -0.012525     -0.010796     -0.002930
     -4.60337     -1.83960      8.14783        -0.000105      0.007209     -0.005958
     -1.87298     -0.24996      8.20130        -0.005555     -0.011033     -0.000409
     -1.86745     -0.30510     11.36221         0.005660      0.005164     -0.008775
     -0.66256      5.02958      6.38390         0.032206     -0.038278     -0.040650
     -0.60832      1.96254      6.47298        -0.041658      0.018224      0.006134
     -0.56978      1.96970      3.34220        -0.061343      0.034033      0.008409
      0.72978     -1.93712      8.22345        -0.025189     -0.031597     -0.011481
      0.75621     -1.94212     11.43867        -0.006207      0.002028     -0.006780
      0.88372     -4.99638      8.30377         0.034729      0.010506      0.009789
      2.09051      0.23322      3.38240        -0.009008     -0.031875     -0.289479
      4.92910      1.87903      6.46470         0.017566      0.017644     -0.010324
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.55280849 eV

  ML energy  without entropy=     -319.55280849  ML energy(sigma->0) =     -319.55280849

      MLFF:  cpu time      0.0103: real time      0.0127
     LOOP+:  cpu time      0.0103: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.24533199 E(eV): -.31955281E+03


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




--------------------------------------- Ionic step      147  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09463   -13.92078   -12.90597     1.19169    -0.62100    -0.21819
  in kB     -28.06703   -27.72086   -25.70003     2.37304    -1.23661    -0.43448
  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.   -28.067     -27.720     -25.700       2.373      -1.237      -0.434
  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)
 -----------------------------------------------------------------------------------
      2.12514      0.23015      6.52019         0.004922      0.030869      0.288393
      0.31356     -4.21747      4.75844        -0.107594     -0.432949     -0.140704
      1.29717     -2.16585      4.81022         0.649545      1.581704      0.039183
      0.27606     -1.98327      5.15724         0.074372      0.008267     -0.012543
      1.43668     -2.42366      3.76169         0.008578      0.049510      0.068506
      1.95769     -2.64757      5.52872         0.000339      0.081956     -0.040489
     -5.02640     -1.76523      9.71712        -0.005585     -0.004538     -0.001360
     -4.20359     -3.37927      7.78932         0.007881     -0.009469      0.005510
     -3.33648     -0.86801      7.87077         0.012727     -0.031344     -0.014691
     -1.75416      0.12864      9.79159         0.031982     -0.049805     -0.000792
     -1.74422      1.34396      2.42579        -0.003798     -0.014966     -0.001269
     -1.71415      1.11940      7.34308         0.040990     -0.040313     -0.034918
     -1.04162      1.89665      4.89508         0.008753      0.001864      0.000617
     -0.78520      3.52129      6.96723         0.026243      0.000561     -0.002416
     -0.73859     -1.33784      7.78520         0.009810      0.006853      0.000825
     -0.52675     -1.04475     11.90053        -0.003664     -0.004801      0.001430
     -4.50655      1.90393      9.65240        -0.413047     -0.295499      0.027579
      0.72441     -3.49432      7.69651        -0.016712     -0.012765      0.074309
      0.84514      5.57122      6.65908        -0.009748      0.011440      0.005612
      0.77381      1.09816      3.08460         0.006154     -0.035918      0.129903
      0.88077     -1.86697      9.83220         0.006033      0.005059     -0.003781
      0.88079      1.42395      6.68438         0.012444     -0.035603     -0.111309
      1.47720     -4.92151      9.80476        -0.011613     -0.017311      0.008708
      1.92762     -1.14707      7.53214        -0.000686      0.010656      0.004884
      1.93171     -0.56929      4.84761        -0.210623     -0.638824     -0.050715
     -2.09091      1.05438     12.22829        -0.010131     -0.032506      0.043611
     -5.85307     -1.32888      7.24011        -0.001498     -0.007435     -0.001635
     -1.74814      5.95635      7.16675         0.025211      0.014979     -0.035571
      3.38196      1.19436      3.39786        -0.035119     -0.091222      0.216020
      3.69336      0.89539      6.60397        -0.024424     -0.018908     -0.109329
      4.54196      3.39061      6.99029        -0.012600     -0.010846     -0.002950
     -4.60337     -1.83960      8.14783        -0.000114      0.007202     -0.006007
     -1.87299     -0.24997      8.20130        -0.005545     -0.011196     -0.000437
     -1.86745     -0.30510     11.36221         0.005733      0.005106     -0.008782
     -0.66255      5.02956      6.38388         0.032425     -0.038530     -0.040897
     -0.60834      1.96255      6.47299        -0.041805      0.018291      0.006090
     -0.56980      1.96971      3.34220        -0.061658      0.034187      0.008474
      0.72977     -1.93713      8.22345        -0.025340     -0.031763     -0.011506
      0.75620     -1.94212     11.43867        -0.006241      0.002018     -0.006826
      0.88373     -4.99638      8.30377         0.034840      0.010432      0.009969
      2.09051      0.23321      3.38231        -0.009053     -0.032137     -0.290297
      4.92910      1.87904      6.46470         0.017618      0.017694     -0.010399
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.55566172 eV

  ML energy  without entropy=     -319.55566172  ML energy(sigma->0) =     -319.55566172

      MLFF:  cpu time      0.0111: real time      0.0119
     LOOP+:  cpu time      0.0111: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.24677978 E(eV): -.31955566E+03


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




--------------------------------------- Ionic step      148  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09422   -13.92004   -12.90295     1.18912    -0.61897    -0.21804
  in kB     -28.06623   -27.71937   -25.69402     2.36794    -1.23258    -0.43418
  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.   -28.066     -27.719     -25.694       2.368      -1.233      -0.434
  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)
 -----------------------------------------------------------------------------------
      2.12514      0.23016      6.52029         0.004941      0.030858      0.289377
      0.31349     -4.21778      4.75834        -0.108193     -0.433038     -0.141424
      1.29764     -2.16471      4.81025         0.650290      1.583717      0.039306
      0.27628     -1.98325      5.15721         0.074939      0.008651     -0.012571
      1.43670     -2.42351      3.76189         0.008639      0.049982      0.068917
      1.95769     -2.64734      5.52860         0.000354      0.082569     -0.040695
     -5.02640     -1.76524      9.71712        -0.005600     -0.004528     -0.001391
     -4.20359     -3.37927      7.78932         0.007933     -0.009509      0.005530
     -3.33647     -0.86802      7.87076         0.012778     -0.031466     -0.014745
     -1.75414      0.12861      9.79159         0.032209     -0.050132     -0.000802
     -1.74422      1.34395      2.42579        -0.003826     -0.015055     -0.001275
     -1.71413      1.11937      7.34306         0.041195     -0.040546     -0.035083
     -1.04162      1.89665      4.89508         0.008740      0.001907      0.000622
     -0.78519      3.52129      6.96723         0.026407      0.000527     -0.002426
     -0.73859     -1.33784      7.78520         0.009872      0.006859      0.000796
     -0.52675     -1.04475     11.90053        -0.003668     -0.004839      0.001448
     -4.50678      1.90377      9.65242        -0.413812     -0.295855      0.027740
      0.72441     -3.49433      7.69655        -0.016847     -0.012872      0.074726
      0.84513      5.57122      6.65908        -0.009796      0.011522      0.005632
      0.77381      1.09814      3.08467         0.006108     -0.035994      0.130511
      0.88078     -1.86697      9.83219         0.006066      0.005098     -0.003800
      0.88079      1.42393      6.68432         0.012455     -0.035709     -0.111876
      1.47720     -4.92152      9.80477        -0.011624     -0.017399      0.008768
      1.92762     -1.14706      7.53215        -0.000673      0.010643      0.005036
      1.93160     -0.56964      4.84758        -0.210872     -0.639371     -0.051072
     -2.09092      1.05436     12.22832        -0.010199     -0.032704      0.043833
     -5.85308     -1.32888      7.24011        -0.001506     -0.007467     -0.001639
     -1.74812      5.95636      7.16673         0.025350      0.015025     -0.035942
      3.38194      1.19431      3.39798        -0.035146     -0.091599      0.217025
      3.69335      0.89538      6.60391        -0.024466     -0.018958     -0.109868
      4.54195      3.39060      6.99028        -0.012675     -0.010895     -0.002969
     -4.60337     -1.83960      8.14783        -0.000124      0.007195     -0.006055
     -1.87299     -0.24997      8.20130        -0.005533     -0.011358     -0.000466
     -1.86745     -0.30510     11.36221         0.005806      0.005048     -0.008788
     -0.66254      5.02955      6.38387         0.032644     -0.038781     -0.041145
     -0.60835      1.96255      6.47299        -0.041950      0.018355      0.006045
     -0.56982      1.96972      3.34220        -0.061970      0.034339      0.008540
      0.72977     -1.93714      8.22345        -0.025490     -0.031929     -0.011528
      0.75620     -1.94212     11.43866        -0.006276      0.002008     -0.006871
      0.88374     -4.99637      8.30378         0.034948      0.010355      0.010151
      2.09051      0.23320      3.38222        -0.009097     -0.032398     -0.291096
      4.92911      1.87904      6.46470         0.017668      0.017744     -0.010475
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.55851606 eV

  ML energy  without entropy=     -319.55851606  ML energy(sigma->0) =     -319.55851606

      MLFF:  cpu time      0.0110: real time      0.0210
     LOOP+:  cpu time      0.0110: real time      0.0210

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.24822643 E(eV): -.31955852E+03


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




--------------------------------------- Ionic step      149  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09380   -13.91920   -12.89991     1.18657    -0.61696    -0.21789
  in kB     -28.06539   -27.71770   -25.68797     2.36285    -1.22856    -0.43390
  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.   -28.065     -27.717     -25.688       2.363      -1.229      -0.434
  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)
 -----------------------------------------------------------------------------------
      2.12514      0.23017      6.52038         0.004960      0.030846      0.290345
      0.31341     -4.21810      4.75824        -0.108793     -0.433106     -0.142141
      1.29811     -2.16356      4.81027         0.650982      1.585597      0.039427
      0.27649     -1.98322      5.15717         0.075502      0.009042     -0.012597
      1.43673     -2.42337      3.76209         0.008702      0.050455      0.069322
      1.95769     -2.64710      5.52848         0.000374      0.083181     -0.040896
     -5.02641     -1.76524      9.71712        -0.005614     -0.004518     -0.001423
     -4.20358     -3.37928      7.78932         0.007984     -0.009549      0.005550
     -3.33647     -0.86804      7.87075         0.012829     -0.031586     -0.014799
     -1.75413      0.12859      9.79159         0.032435     -0.050457     -0.000811
     -1.74422      1.34394      2.42579        -0.003854     -0.015144     -0.001280
     -1.71411      1.11935      7.34304         0.041399     -0.040779     -0.035247
     -1.04161      1.89665      4.89508         0.008726      0.001951      0.000626
     -0.78518      3.52129      6.96722         0.026571      0.000493     -0.002436
     -0.73858     -1.33783      7.78520         0.009933      0.006864      0.000766
     -0.52675     -1.04475     11.90053        -0.003672     -0.004877      0.001467
     -4.50700      1.90361      9.65243        -0.414560     -0.296198      0.027901
      0.72440     -3.49434      7.69659        -0.016982     -0.012979      0.075140
      0.84513      5.57123      6.65908        -0.009843      0.011604      0.005652
      0.77382      1.09812      3.08474         0.006060     -0.036067      0.131113
      0.88078     -1.86696      9.83219         0.006099      0.005136     -0.003818
      0.88080      1.42391      6.68426         0.012465     -0.035813     -0.112439
      1.47719     -4.92153      9.80477        -0.011633     -0.017486      0.008829
      1.92762     -1.14706      7.53215        -0.000660      0.010630      0.005190
      1.93148     -0.56999      4.84755        -0.211091     -0.639835     -0.051429
     -2.09093      1.05434     12.22834        -0.010267     -0.032901      0.044053
     -5.85308     -1.32889      7.24011        -0.001513     -0.007499     -0.001644
     -1.74811      5.95637      7.16671         0.025489      0.015070     -0.036315
      3.38192      1.19426      3.39809        -0.035169     -0.091970      0.218022
      3.69334      0.89537      6.60386        -0.024504     -0.019007     -0.110402
      4.54194      3.39059      6.99028        -0.012749     -0.010944     -0.002989
     -4.60337     -1.83959      8.14783        -0.000134      0.007188     -0.006104
     -1.87299     -0.24997      8.20130        -0.005522     -0.011522     -0.000495
     -1.86745     -0.30510     11.36220         0.005880      0.004988     -0.008793
     -0.66253      5.02954      6.38386         0.032863     -0.039031     -0.041391
     -0.60836      1.96256      6.47299        -0.042093      0.018419      0.005999
     -0.56984      1.96973      3.34221        -0.062279      0.034489      0.008606
      0.72976     -1.93715      8.22344        -0.025641     -0.032094     -0.011549
      0.75620     -1.94212     11.43866        -0.006310      0.001997     -0.006916
      0.88375     -4.99637      8.30378         0.035053      0.010276      0.010333
      2.09050      0.23319      3.38213        -0.009140     -0.032657     -0.291877
      4.92912      1.87905      6.46469         0.017717      0.017791     -0.010550
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.56137132 eV

  ML energy  without entropy=     -319.56137132  ML energy(sigma->0) =     -319.56137132

      MLFF:  cpu time      0.0144: real time      0.0153
     LOOP+:  cpu time      0.0144: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.24967195 E(eV): -.31956137E+03


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




--------------------------------------- Ionic step      150  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09337   -13.91826   -12.89686     1.18402    -0.61495    -0.21776
  in kB     -28.06453   -27.71584   -25.68189     2.35777    -1.22457    -0.43363
  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.   -28.064     -27.715     -25.682       2.358      -1.225      -0.434
  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)
 -----------------------------------------------------------------------------------
      2.12514      0.23018      6.52047         0.004979      0.030833      0.291298
      0.31333     -4.21841      4.75814        -0.109392     -0.433151     -0.142855
      1.29858     -2.16242      4.81030         0.651622      1.587344      0.039545
      0.27671     -1.98320      5.15713         0.076061      0.009438     -0.012620
      1.43675     -2.42322      3.76229         0.008767      0.050929      0.069722
      1.95769     -2.64686      5.52836         0.000398      0.083793     -0.041094
     -5.02641     -1.76524      9.71712        -0.005627     -0.004508     -0.001456
     -4.20358     -3.37928      7.78933         0.008036     -0.009588      0.005570
     -3.33646     -0.86806      7.87075         0.012880     -0.031706     -0.014852
     -1.75411      0.12856      9.79159         0.032661     -0.050781     -0.000821
     -1.74422      1.34394      2.42579        -0.003882     -0.015232     -0.001285
     -1.71409      1.11933      7.34302         0.041601     -0.041011     -0.035410
     -1.04161      1.89665      4.89508         0.008710      0.001994      0.000631
     -0.78516      3.52129      6.96722         0.026735      0.000459     -0.002446
     -0.73858     -1.33783      7.78520         0.009994      0.006869      0.000735
     -0.52675     -1.04476     11.90054        -0.003676     -0.004915      0.001485
     -4.50722      1.90345      9.65245        -0.415290     -0.296529      0.028061
      0.72439     -3.49435      7.69663        -0.017117     -0.013085      0.075552
      0.84512      5.57123      6.65909        -0.009890      0.011686      0.005672
      0.77382      1.09810      3.08481         0.006010     -0.036137      0.131710
      0.88078     -1.86696      9.83219         0.006132      0.005175     -0.003836
      0.88081      1.42389      6.68419         0.012473     -0.035914     -0.112998
      1.47719     -4.92154      9.80477        -0.011640     -0.017572      0.008890
      1.92762     -1.14705      7.53215        -0.000647      0.010616      0.005347
      1.93137     -0.57033      4.84753        -0.211282     -0.640216     -0.051785
     -2.09093      1.05432     12.22837        -0.010335     -0.033098      0.044272
     -5.85308     -1.32889      7.24011        -0.001521     -0.007530     -0.001648
     -1.74809      5.95638      7.16669         0.025627      0.015114     -0.036692
      3.38190      1.19421      3.39821        -0.035187     -0.092336      0.219011
      3.69332      0.89536      6.60380        -0.024540     -0.019054     -0.110932
      4.54194      3.39059      6.99028        -0.012823     -0.010993     -0.003008
     -4.60337     -1.83959      8.14783        -0.000144      0.007179     -0.006152
     -1.87299     -0.24998      8.20130        -0.005509     -0.011686     -0.000524
     -1.86745     -0.30509     11.36220         0.005953      0.004927     -0.008798
     -0.66252      5.02953      6.38385         0.033081     -0.039281     -0.041638
     -0.60838      1.96256      6.47299        -0.042233      0.018481      0.005952
     -0.56986      1.96974      3.34221        -0.062586      0.034638      0.008672
      0.72975     -1.93716      8.22344        -0.025791     -0.032258     -0.011568
      0.75620     -1.94212     11.43866        -0.006345      0.001986     -0.006961
      0.88376     -4.99637      8.30378         0.035155      0.010195      0.010518
      2.09050      0.23318      3.38204        -0.009181     -0.032913     -0.292639
      4.92912      1.87905      6.46469         0.017765      0.017838     -0.010626
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.56422732 eV

  ML energy  without entropy=     -319.56422732  ML energy(sigma->0) =     -319.56422732

      MLFF:  cpu time      0.0100: real time      0.0181
     LOOP+:  cpu time      0.0100: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.25111638 E(eV): -.31956423E+03


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




--------------------------------------- Ionic step      151  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09292   -13.91723   -12.89380     1.18148    -0.61295    -0.21763
  in kB     -28.06363   -27.71378   -25.67579     2.35271    -1.22059    -0.43338
  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.   -28.064     -27.713     -25.676       2.353      -1.221      -0.433
  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)
 -----------------------------------------------------------------------------------
      2.12514      0.23019      6.52057         0.004999      0.030819      0.292236
      0.31325     -4.21872      4.75803        -0.109992     -0.433175     -0.143566
      1.29905     -2.16128      4.81033         0.652209      1.588957      0.039661
      0.27693     -1.98317      5.15710         0.076615      0.009840     -0.012641
      1.43678     -2.42308      3.76249         0.008833      0.051404      0.070115
      1.95770     -2.64662      5.52825         0.000426      0.084404     -0.041286
     -5.02641     -1.76524      9.71712        -0.005641     -0.004498     -0.001489
     -4.20357     -3.37929      7.78933         0.008087     -0.009627      0.005590
     -3.33645     -0.86807      7.87074         0.012930     -0.031824     -0.014904
     -1.75409      0.12853      9.79159         0.032886     -0.051104     -0.000831
     -1.74423      1.34393      2.42579        -0.003911     -0.015320     -0.001290
     -1.71406      1.11931      7.34300         0.041802     -0.041242     -0.035572
     -1.04160      1.89665      4.89509         0.008693      0.002039      0.000636
     -0.78515      3.52129      6.96722         0.026898      0.000424     -0.002457
     -0.73857     -1.33783      7.78520         0.010055      0.006874      0.000705
     -0.52675     -1.04476     11.90054        -0.003679     -0.004953      0.001504
     -4.50745      1.90329      9.65246        -0.416003     -0.296847      0.028221
      0.72438     -3.49435      7.69667        -0.017252     -0.013192      0.075961
      0.84512      5.57124      6.65909        -0.009936      0.011767      0.005691
      0.77382      1.09808      3.08488         0.005958     -0.036204      0.132302
      0.88079     -1.86696      9.83219         0.006165      0.005213     -0.003853
      0.88081      1.42387      6.68413         0.012479     -0.036011     -0.113552
      1.47718     -4.92155      9.80478        -0.011646     -0.017657      0.008950
      1.92762     -1.14705      7.53216        -0.000633      0.010600      0.005507
      1.93126     -0.57068      4.84750        -0.211443     -0.640512     -0.052140
     -2.09094      1.05431     12.22839        -0.010403     -0.033294      0.044490
     -5.85308     -1.32890      7.24011        -0.001528     -0.007561     -0.001653
     -1.74808      5.95639      7.16667         0.025764      0.015159     -0.037070
      3.38188      1.19416      3.39833        -0.035201     -0.092698      0.219993
      3.69331      0.89535      6.60374        -0.024573     -0.019100     -0.111458
      4.54193      3.39058      6.99028        -0.012897     -0.011040     -0.003028
     -4.60337     -1.83959      8.14782        -0.000154      0.007170     -0.006201
     -1.87299     -0.24998      8.20130        -0.005496     -0.011851     -0.000553
     -1.86744     -0.30509     11.36220         0.006026      0.004866     -0.008802
     -0.66251      5.02952      6.38383         0.033300     -0.039530     -0.041884
     -0.60839      1.96257      6.47299        -0.042371      0.018542      0.005903
     -0.56988      1.96975      3.34221        -0.062891      0.034785      0.008738
      0.72974     -1.93717      8.22343        -0.025940     -0.032422     -0.011586
      0.75620     -1.94212     11.43866        -0.006379      0.001975     -0.007006
      0.88377     -4.99636      8.30379         0.035255      0.010110      0.010703
      2.09050      0.23317      3.38195        -0.009222     -0.033168     -0.293382
      4.92913      1.87906      6.46469         0.017811      0.017883     -0.010701
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.56708387 eV

  ML energy  without entropy=     -319.56708387  ML energy(sigma->0) =     -319.56708387

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.25255975 E(eV): -.31956708E+03


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




--------------------------------------- Ionic step      152  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09245   -13.91610   -12.89072     1.17895    -0.61096    -0.21751
  in kB     -28.06270   -27.71152   -25.66965     2.34767    -1.21662    -0.43314
  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.   -28.063     -27.711     -25.670       2.348      -1.217      -0.433
  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)
 -----------------------------------------------------------------------------------
      2.12514      0.23020      6.52066         0.005019      0.030803      0.293157
      0.31317     -4.21903      4.75793        -0.110592     -0.433178     -0.144274
      1.29952     -2.16014      4.81036         0.652743      1.590437      0.039776
      0.27715     -1.98314      5.15706         0.077165      0.010248     -0.012660
      1.43680     -2.42293      3.76269         0.008900      0.051880      0.070502
      1.95770     -2.64638      5.52813         0.000459      0.085015     -0.041474
     -5.02642     -1.76525      9.71712        -0.005654     -0.004488     -0.001523
     -4.20357     -3.37930      7.78933         0.008138     -0.009664      0.005609
     -3.33645     -0.86809      7.87073         0.012980     -0.031941     -0.014956
     -1.75407      0.12850      9.79159         0.033111     -0.051427     -0.000841
     -1.74423      1.34392      2.42579        -0.003939     -0.015408     -0.001294
     -1.71404      1.11929      7.34298         0.042001     -0.041472     -0.035732
     -1.04160      1.89665      4.89509         0.008674      0.002084      0.000641
     -0.78513      3.52129      6.96722         0.027062      0.000388     -0.002467
     -0.73857     -1.33782      7.78520         0.010116      0.006878      0.000674
     -0.52676     -1.04476     11.90054        -0.003682     -0.004991      0.001523
     -4.50767      1.90313      9.65248        -0.416699     -0.297153      0.028380
      0.72437     -3.49436      7.69671        -0.017387     -0.013298      0.076368
      0.84511      5.57125      6.65909        -0.009981      0.011848      0.005710
      0.77383      1.09806      3.08495         0.005903     -0.036269      0.132888
      0.88079     -1.86696      9.83219         0.006198      0.005252     -0.003871
      0.88082      1.42385      6.68407         0.012483     -0.036106     -0.114103
      1.47717     -4.92156      9.80478        -0.011650     -0.017742      0.009011
      1.92762     -1.14704      7.53216        -0.000618      0.010583      0.005670
      1.93114     -0.57102      4.84747        -0.211575     -0.640724     -0.052495
     -2.09094      1.05429     12.22841        -0.010470     -0.033489      0.044706
     -5.85308     -1.32890      7.24011        -0.001535     -0.007593     -0.001657
     -1.74807      5.95639      7.16665         0.025901      0.015202     -0.037452
      3.38186      1.19411      3.39845        -0.035211     -0.093054      0.220966
      3.69330      0.89534      6.60368        -0.024603     -0.019143     -0.111979
      4.54192      3.39058      6.99028        -0.012971     -0.011088     -0.003047
     -4.60337     -1.83959      8.14782        -0.000164      0.007160     -0.006250
     -1.87299     -0.24999      8.20130        -0.005483     -0.012016     -0.000583
     -1.86744     -0.30509     11.36219         0.006100      0.004804     -0.008806
     -0.66250      5.02950      6.38382         0.033518     -0.039778     -0.042130
     -0.60840      1.96257      6.47300        -0.042507      0.018602      0.005853
     -0.56990      1.96976      3.34221        -0.063194      0.034930      0.008805
      0.72973     -1.93718      8.22343        -0.026090     -0.032585     -0.011602
      0.75619     -1.94212     11.43865        -0.006413      0.001963     -0.007051
      0.88378     -4.99636      8.30379         0.035351      0.010024      0.010890
      2.09050      0.23316      3.38186        -0.009260     -0.033420     -0.294106
      4.92913      1.87907      6.46468         0.017856      0.017927     -0.010777
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.56994077 eV

  ML energy  without entropy=     -319.56994077  ML energy(sigma->0) =     -319.56994077

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.25400208 E(eV): -.31956994E+03


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




--------------------------------------- Ionic step      153  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09197   -13.91486   -12.88762     1.17643    -0.60898    -0.21740
  in kB     -28.06173   -27.70906   -25.66348     2.34265    -1.21267    -0.43291
  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.   -28.062     -27.709     -25.663       2.343      -1.213      -0.433
  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)
 -----------------------------------------------------------------------------------
      2.12515      0.23021      6.52075         0.005039      0.030786      0.294063
      0.31309     -4.21934      4.75783        -0.111192     -0.433158     -0.144979
      1.29998     -2.15900      4.81039         0.653224      1.591783      0.039888
      0.27737     -1.98312      5.15703         0.077710      0.010661     -0.012677
      1.43683     -2.42278      3.76289         0.008969      0.052357      0.070882
      1.95770     -2.64614      5.52801         0.000496      0.085625     -0.041658
     -5.02642     -1.76525      9.71712        -0.005668     -0.004478     -0.001557
     -4.20356     -3.37930      7.78934         0.008189     -0.009702      0.005629
     -3.33644     -0.86811      7.87072         0.013029     -0.032058     -0.015008
     -1.75406      0.12848      9.79159         0.033336     -0.051748     -0.000851
     -1.74423      1.34391      2.42579        -0.003968     -0.015495     -0.001299
     -1.71402      1.11926      7.34296         0.042199     -0.041702     -0.035891
     -1.04159      1.89665      4.89509         0.008654      0.002129      0.000646
     -0.78512      3.52129      6.96722         0.027226      0.000353     -0.002477
     -0.73856     -1.33782      7.78520         0.010176      0.006881      0.000642
     -0.52676     -1.04477     11.90054        -0.003685     -0.005029      0.001543
     -4.50790      1.90297      9.65250        -0.417378     -0.297446      0.028539
      0.72436     -3.49437      7.69675        -0.017522     -0.013404      0.076772
      0.84511      5.57125      6.65909        -0.010026      0.011929      0.005729
      0.77383      1.09805      3.08502         0.005847     -0.036331      0.133468
      0.88079     -1.86695      9.83218         0.006230      0.005291     -0.003888
      0.88083      1.42383      6.68401         0.012486     -0.036198     -0.114649
      1.47717     -4.92157      9.80479        -0.011653     -0.017826      0.009071
      1.92762     -1.14703      7.53216        -0.000604      0.010565      0.005836
      1.93103     -0.57137      4.84744        -0.211677     -0.640850     -0.052849
     -2.09095      1.05427     12.22844        -0.010537     -0.033684      0.044921
     -5.85308     -1.32890      7.24011        -0.001542     -0.007624     -0.001661
     -1.74805      5.95640      7.16663         0.026036      0.015246     -0.037836
      3.38184      1.19406      3.39857        -0.035216     -0.093405      0.221932
      3.69328      0.89533      6.60362        -0.024631     -0.019186     -0.112496
      4.54192      3.39057      6.99028        -0.013045     -0.011134     -0.003066
     -4.60337     -1.83958      8.14782        -0.000174      0.007150     -0.006299
     -1.87300     -0.24999      8.20130        -0.005468     -0.012182     -0.000613
     -1.86744     -0.30509     11.36219         0.006173      0.004741     -0.008808
     -0.66249      5.02949      6.38381         0.033737     -0.040025     -0.042375
     -0.60842      1.96258      6.47300        -0.042640      0.018660      0.005802
     -0.56992      1.96977      3.34222        -0.063494      0.035073      0.008871
      0.72973     -1.93719      8.22343        -0.026239     -0.032746     -0.011616
      0.75619     -1.94211     11.43865        -0.006447      0.001951     -0.007096
      0.88379     -4.99636      8.30379         0.035445      0.009935      0.011079
      2.09049      0.23315      3.38177        -0.009298     -0.033671     -0.294812
      4.92914      1.87907      6.46468         0.017900      0.017970     -0.010854
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.57279784 eV

  ML energy  without entropy=     -319.57279784  ML energy(sigma->0) =     -319.57279784

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.25544340 E(eV): -.31957280E+03


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




--------------------------------------- Ionic step      154  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09146   -13.91352   -12.88450     1.17392    -0.60700    -0.21729
  in kB     -28.06073   -27.70639   -25.65728     2.33766    -1.20873    -0.43270
  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.   -28.061     -27.706     -25.657       2.338      -1.209      -0.433
  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)
 -----------------------------------------------------------------------------------
      2.12515      0.23022      6.52085         0.005060      0.030767      0.294953
      0.31302     -4.21965      4.75773        -0.111792     -0.433118     -0.145680
      1.30045     -2.15787      4.81042         0.653652      1.592993      0.039997
      0.27759     -1.98309      5.15699         0.078250      0.011079     -0.012691
      1.43685     -2.42263      3.76309         0.009040      0.052835      0.071256
      1.95770     -2.64589      5.52789         0.000538      0.086234     -0.041836
     -5.02642     -1.76525      9.71711        -0.005681     -0.004468     -0.001592
     -4.20356     -3.37931      7.78934         0.008239     -0.009738      0.005647
     -3.33643     -0.86813      7.87071         0.013078     -0.032173     -0.015059
     -1.75404      0.12845      9.79159         0.033560     -0.052069     -0.000861
     -1.74423      1.34390      2.42579        -0.003996     -0.015582     -0.001303
     -1.71400      1.11924      7.34294         0.042395     -0.041931     -0.036049
     -1.04159      1.89665      4.89509         0.008633      0.002175      0.000651
     -0.78510      3.52129      6.96722         0.027390      0.000317     -0.002487
     -0.73856     -1.33782      7.78520         0.010237      0.006884      0.000611
     -0.52676     -1.04477     11.90054        -0.003688     -0.005067      0.001562
     -4.50812      1.90281      9.65251        -0.418040     -0.297728      0.028698
      0.72435     -3.49437      7.69679        -0.017658     -0.013510      0.077174
      0.84510      5.57126      6.65910        -0.010070      0.012009      0.005747
      0.77383      1.09803      3.08509         0.005788     -0.036389      0.134043
      0.88080     -1.86695      9.83218         0.006263      0.005330     -0.003904
      0.88083      1.42381      6.68395         0.012487     -0.036287     -0.115191
      1.47716     -4.92158      9.80479        -0.011654     -0.017910      0.009132
      1.92762     -1.14703      7.53216        -0.000589      0.010546      0.006004
      1.93091     -0.57171      4.84741        -0.211748     -0.640889     -0.053202
     -2.09095      1.05425     12.22846        -0.010605     -0.033879      0.045134
     -5.85308     -1.32891      7.24011        -0.001550     -0.007654     -0.001666
     -1.74804      5.95641      7.16661         0.026171      0.015289     -0.038223
      3.38183      1.19401      3.39868        -0.035216     -0.093751      0.222889
      3.69327      0.89532      6.60356        -0.024656     -0.019226     -0.113008
      4.54191      3.39056      6.99027        -0.013118     -0.011180     -0.003085
     -4.60337     -1.83958      8.14782        -0.000184      0.007138     -0.006348
     -1.87300     -0.24999      8.20130        -0.005454     -0.012349     -0.000643
     -1.86744     -0.30509     11.36219         0.006247      0.004677     -0.008810
     -0.66248      5.02948      6.38379         0.033955     -0.040272     -0.042619
     -0.60843      1.96259      6.47300        -0.042771      0.018717      0.005749
     -0.56994      1.96978      3.34222        -0.063791      0.035214      0.008939
      0.72972     -1.93720      8.22342        -0.026388     -0.032907     -0.011629
      0.75619     -1.94211     11.43865        -0.006481      0.001938     -0.007141
      0.88380     -4.99635      8.30379         0.035536      0.009843      0.011269
      2.09049      0.23314      3.38168        -0.009333     -0.033918     -0.295498
      4.92914      1.87908      6.46468         0.017943      0.018011     -0.010930
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.57565490 eV

  ML energy  without entropy=     -319.57565490  ML energy(sigma->0) =     -319.57565490

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.25688374 E(eV): -.31957565E+03


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




--------------------------------------- Ionic step      155  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09094   -13.91207   -12.88137     1.17142    -0.60503    -0.21719
  in kB     -28.05969   -27.70350   -25.65104     2.33269    -1.20482    -0.43250
  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.   -28.060     -27.703     -25.651       2.333      -1.205      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12515      0.23023      6.52094         0.005082      0.030748      0.295828
      0.31294     -4.21996      4.75762        -0.112392     -0.433058     -0.146379
      1.30092     -2.15673      4.81044         0.654027      1.594069      0.040105
      0.27781     -1.98305      5.15695         0.078785      0.011503     -0.012703
      1.43688     -2.42248      3.76330         0.009111      0.053314      0.071623
      1.95770     -2.64565      5.52777         0.000584      0.086843     -0.042010
     -5.02642     -1.76525      9.71711        -0.005693     -0.004458     -0.001627
     -4.20356     -3.37931      7.78934         0.008289     -0.009775      0.005666
     -3.33642     -0.86814      7.87071         0.013127     -0.032287     -0.015109
     -1.75402      0.12842      9.79159         0.033783     -0.052389     -0.000872
     -1.74424      1.34389      2.42579        -0.004025     -0.015669     -0.001307
     -1.71397      1.11922      7.34292         0.042590     -0.042159     -0.036205
     -1.04158      1.89665      4.89509         0.008609      0.002222      0.000657
     -0.78509      3.52129      6.96722         0.027554      0.000281     -0.002497
     -0.73855     -1.33781      7.78520         0.010297      0.006887      0.000579
     -0.52676     -1.04477     11.90054        -0.003690     -0.005105      0.001582
     -4.50834      1.90265      9.65253        -0.418686     -0.297997      0.028856
      0.72434     -3.49438      7.69684        -0.017793     -0.013616      0.077574
      0.84509      5.57127      6.65910        -0.010113      0.012089      0.005766
      0.77384      1.09801      3.08517         0.005726     -0.036445      0.134612
      0.88080     -1.86695      9.83218         0.006295      0.005368     -0.003920
      0.88084      1.42379      6.68389         0.012487     -0.036373     -0.115728
      1.47715     -4.92159      9.80480        -0.011653     -0.017992      0.009193
      1.92762     -1.14702      7.53217        -0.000573      0.010526      0.006176
      1.93080     -0.57205      4.84739        -0.211789     -0.640841     -0.053554
     -2.09096      1.05423     12.22849        -0.010671     -0.034072      0.045345
     -5.85308     -1.32891      7.24011        -0.001557     -0.007685     -0.001670
     -1.74802      5.95642      7.16659         0.026305      0.015331     -0.038613
      3.38181      1.19396      3.39880        -0.035212     -0.094091      0.223838
      3.69326      0.89531      6.60350        -0.024678     -0.019265     -0.113516
      4.54190      3.39056      6.99027        -0.013191     -0.011225     -0.003104
     -4.60337     -1.83958      8.14782        -0.000194      0.007126     -0.006398
     -1.87300     -0.25000      8.20130        -0.005438     -0.012517     -0.000674
     -1.86744     -0.30509     11.36219         0.006321      0.004612     -0.008811
     -0.66247      5.02947      6.38378         0.034174     -0.040517     -0.042864
     -0.60844      1.96259      6.47300        -0.042899      0.018773      0.005695
     -0.56996      1.96979      3.34222        -0.064086      0.035353      0.009006
      0.72971     -1.93721      8.22342        -0.026536     -0.033067     -0.011640
      0.75619     -1.94211     11.43865        -0.006515      0.001925     -0.007186
      0.88381     -4.99635      8.30380         0.035624      0.009748      0.011461
      2.09049      0.23313      3.38159        -0.009368     -0.034164     -0.296166
      4.92915      1.87908      6.46467         0.017984      0.018051     -0.011007
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.57851174 eV

  ML energy  without entropy=     -319.57851174  ML energy(sigma->0) =     -319.57851174

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.25832313 E(eV): -.31957851E+03


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




--------------------------------------- Ionic step      156  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.09040   -13.91052   -12.87822     1.16894    -0.60307    -0.21710
  in kB     -28.05861   -27.70041   -25.64477     2.32774    -1.20091    -0.43232
  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.   -28.059     -27.700     -25.645       2.328      -1.201      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12515      0.23024      6.52103         0.005103      0.030727      0.296686
      0.31286     -4.22027      4.75752        -0.112993     -0.432976     -0.147075
      1.30138     -2.15560      4.81047         0.654348      1.595009      0.040211
      0.27804     -1.98302      5.15692         0.079316      0.011933     -0.012713
      1.43690     -2.42233      3.76350         0.009185      0.053793      0.071984
      1.95770     -2.64540      5.52765         0.000635      0.087450     -0.042179
     -5.02643     -1.76526      9.71711        -0.005706     -0.004448     -0.001663
     -4.20355     -3.37932      7.78935         0.008339     -0.009810      0.005684
     -3.33642     -0.86816      7.87070         0.013175     -0.032400     -0.015159
     -1.75400      0.12839      9.79158         0.034006     -0.052707     -0.000882
     -1.74424      1.34389      2.42579        -0.004054     -0.015756     -0.001311
     -1.71395      1.11920      7.34290         0.042784     -0.042387     -0.036361
     -1.04158      1.89666      4.89509         0.008585      0.002269      0.000662
     -0.78507      3.52129      6.96722         0.027718      0.000244     -0.002506
     -0.73855     -1.33781      7.78520         0.010357      0.006889      0.000546
     -0.52676     -1.04477     11.90054        -0.003692     -0.005144      0.001601
     -4.50857      1.90249      9.65254        -0.419315     -0.298255      0.029014
      0.72433     -3.49439      7.69688        -0.017928     -0.013721      0.077971
      0.84509      5.57127      6.65910        -0.010156      0.012169      0.005784
      0.77384      1.09799      3.08524         0.005663     -0.036498      0.135175
      0.88080     -1.86694      9.83218         0.006327      0.005407     -0.003936
      0.88085      1.42377      6.68383         0.012484     -0.036456     -0.116261
      1.47715     -4.92160      9.80480        -0.011651     -0.018074      0.009253
      1.92762     -1.14702      7.53217        -0.000557      0.010505      0.006350
      1.93069     -0.57240      4.84736        -0.211798     -0.640705     -0.053905
     -2.09096      1.05422     12.22851        -0.010738     -0.034266      0.045556
     -5.85308     -1.32892      7.24010        -0.001564     -0.007716     -0.001675
     -1.74801      5.95643      7.16657         0.026438      0.015373     -0.039005
      3.38179      1.19391      3.39892        -0.035204     -0.094427      0.224780
      3.69324      0.89529      6.60343        -0.024697     -0.019302     -0.114019
      4.54189      3.39055      6.99027        -0.013264     -0.011270     -0.003123
     -4.60337     -1.83958      8.14781        -0.000205      0.007113     -0.006447
     -1.87300     -0.25000      8.20130        -0.005422     -0.012685     -0.000704
     -1.86744     -0.30509     11.36218         0.006394      0.004546     -0.008812
     -0.66246      5.02945      6.38377         0.034392     -0.040762     -0.043107
     -0.60845      1.96260      6.47300        -0.043024      0.018827      0.005639
     -0.56998      1.96981      3.34222        -0.064379      0.035491      0.009074
      0.72970     -1.93722      8.22342        -0.026684     -0.033227     -0.011649
      0.75619     -1.94211     11.43865        -0.006549      0.001911     -0.007230
      0.88382     -4.99635      8.30380         0.035709      0.009651      0.011654
      2.09048      0.23312      3.38150        -0.009401     -0.034407     -0.296815
      4.92915      1.87909      6.46467         0.018024      0.018090     -0.011083
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.58136819 eV

  ML energy  without entropy=     -319.58136819  ML energy(sigma->0) =     -319.58136819

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.25976160 E(eV): -.31958137E+03


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




--------------------------------------- Ionic step      157  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08983   -13.90885   -12.87505     1.16647    -0.60112    -0.21702
  in kB     -28.05749   -27.69709   -25.63846     2.32283    -1.19702    -0.43215
  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.   -28.057     -27.697     -25.638       2.323      -1.197      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12515      0.23025      6.52113         0.005125      0.030706      0.297528
      0.31278     -4.22057      4.75741        -0.113593     -0.432873     -0.147767
      1.30185     -2.15447      4.81050         0.654615      1.595812      0.040314
      0.27826     -1.98299      5.15688         0.079841      0.012368     -0.012720
      1.43693     -2.42218      3.76370         0.009259      0.054272      0.072337
      1.95770     -2.64515      5.52753         0.000690      0.088056     -0.042343
     -5.02643     -1.76526      9.71711        -0.005718     -0.004439     -0.001700
     -4.20355     -3.37932      7.78935         0.008388     -0.009845      0.005702
     -3.33641     -0.86818      7.87069         0.013223     -0.032512     -0.015208
     -1.75398      0.12836      9.79158         0.034229     -0.053025     -0.000893
     -1.74424      1.34388      2.42579        -0.004083     -0.015841     -0.001315
     -1.71393      1.11917      7.34288         0.042976     -0.042614     -0.036515
     -1.04157      1.89666      4.89509         0.008558      0.002317      0.000667
     -0.78506      3.52129      6.96721         0.027881      0.000207     -0.002516
     -0.73854     -1.33780      7.78520         0.010417      0.006891      0.000513
     -0.52677     -1.04478     11.90054        -0.003694     -0.005182      0.001621
     -4.50879      1.90233      9.65256        -0.419927     -0.298501      0.029171
      0.72432     -3.49440      7.69692        -0.018064     -0.013827      0.078366
      0.84508      5.57128      6.65911        -0.010199      0.012248      0.005801
      0.77384      1.09797      3.08531         0.005597     -0.036548      0.135733
      0.88081     -1.86694      9.83218         0.006359      0.005446     -0.003951
      0.88085      1.42375      6.68377         0.012480     -0.036536     -0.116790
      1.47714     -4.92161      9.80481        -0.011647     -0.018155      0.009314
      1.92762     -1.14701      7.53217        -0.000541      0.010482      0.006527
      1.93058     -0.57274      4.84733        -0.211777     -0.640480     -0.054256
     -2.09097      1.05420     12.22853        -0.010804     -0.034458      0.045764
     -5.85308     -1.32892      7.24010        -0.001572     -0.007746     -0.001679
     -1.74800      5.95644      7.16655         0.026571      0.015415     -0.039400
      3.38177      1.19386      3.39904        -0.035190     -0.094757      0.225713
      3.69323      0.89528      6.60337        -0.024714     -0.019337     -0.114517
      4.54189      3.39055      6.99027        -0.013336     -0.011314     -0.003142
     -4.60337     -1.83958      8.14781        -0.000215      0.007100     -0.006497
     -1.87300     -0.25000      8.20130        -0.005406     -0.012854     -0.000736
     -1.86743     -0.30508     11.36218         0.006468      0.004480     -0.008812
     -0.66245      5.02944      6.38376         0.034610     -0.041006     -0.043351
     -0.60847      1.96260      6.47300        -0.043148      0.018880      0.005582
     -0.56999      1.96982      3.34223        -0.064669      0.035626      0.009142
      0.72969     -1.93723      8.22341        -0.026832     -0.033385     -0.011656
      0.75618     -1.94211     11.43864        -0.006582      0.001897     -0.007275
      0.88383     -4.99635      8.30381         0.035790      0.009552      0.011848
      2.09048      0.23311      3.38141        -0.009432     -0.034647     -0.297445
      4.92916      1.87909      6.46467         0.018063      0.018127     -0.011160
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.58422404 eV

  ML energy  without entropy=     -319.58422404  ML energy(sigma->0) =     -319.58422404

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.26119916 E(eV): -.31958422E+03


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




--------------------------------------- Ionic step      158  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08925   -13.90707   -12.87186     1.16402    -0.59917    -0.21694
  in kB     -28.05633   -27.69355   -25.63211     2.31794    -1.19315    -0.43199
  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.   -28.056     -27.693     -25.632       2.318      -1.193      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12515      0.23026      6.52122         0.005148      0.030683      0.298355
      0.31270     -4.22088      4.75731        -0.114194     -0.432751     -0.148457
      1.30231     -2.15333      4.81053         0.654828      1.596479      0.040415
      0.27849     -1.98295      5.15685         0.080361      0.012808     -0.012725
      1.43696     -2.42203      3.76391         0.009336      0.054753      0.072684
      1.95771     -2.64490      5.52741         0.000751      0.088662     -0.042502
     -5.02643     -1.76526      9.71711        -0.005731     -0.004429     -0.001737
     -4.20354     -3.37933      7.78935         0.008437     -0.009879      0.005720
     -3.33640     -0.86820      7.87068         0.013271     -0.032623     -0.015257
     -1.75397      0.12834      9.79158         0.034451     -0.053342     -0.000903
     -1.74424      1.34387      2.42579        -0.004113     -0.015927     -0.001318
     -1.71391      1.11915      7.34286         0.043166     -0.042840     -0.036667
     -1.04157      1.89666      4.89509         0.008531      0.002365      0.000673
     -0.78505      3.52129      6.96721         0.028045      0.000170     -0.002526
     -0.73854     -1.33780      7.78520         0.010477      0.006892      0.000480
     -0.52677     -1.04478     11.90054        -0.003696     -0.005221      0.001641
     -4.50901      1.90217      9.65257        -0.420524     -0.298735      0.029328
      0.72431     -3.49440      7.69696        -0.018199     -0.013932      0.078758
      0.84508      5.57128      6.65911        -0.010240      0.012327      0.005819
      0.77385      1.09795      3.08538         0.005529     -0.036595      0.136285
      0.88081     -1.86694      9.83217         0.006391      0.005485     -0.003967
      0.88086      1.42373      6.68370         0.012474     -0.036614     -0.117314
      1.47714     -4.92162      9.80481        -0.011641     -0.018236      0.009374
      1.92762     -1.14701      7.53218        -0.000524      0.010459      0.006708
      1.93046     -0.57308      4.84730        -0.211723     -0.640166     -0.054605
     -2.09098      1.05418     12.22856        -0.010870     -0.034651      0.045972
     -5.85308     -1.32892      7.24010        -0.001579     -0.007776     -0.001684
     -1.74798      5.95644      7.16653         0.026702      0.015456     -0.039798
      3.38175      1.19381      3.39916        -0.035172     -0.095081      0.226638
      3.69322      0.89527      6.60331        -0.024728     -0.019370     -0.115011
      4.54188      3.39054      6.99027        -0.013408     -0.011358     -0.003161
     -4.60337     -1.83957      8.14781        -0.000225      0.007085     -0.006547
     -1.87300     -0.25001      8.20130        -0.005389     -0.013023     -0.000767
     -1.86743     -0.30508     11.36218         0.006542      0.004413     -0.008811
     -0.66244      5.02943      6.38374         0.034828     -0.041248     -0.043593
     -0.60848      1.96261      6.47301        -0.043268      0.018931      0.005524
     -0.57001      1.96983      3.34223        -0.064956      0.035759      0.009210
      0.72969     -1.93724      8.22341        -0.026980     -0.033543     -0.011662
      0.75618     -1.94211     11.43864        -0.006616      0.001882     -0.007319
      0.88385     -4.99634      8.30381         0.035869      0.009449      0.012044
      2.09048      0.23310      3.38132        -0.009461     -0.034884     -0.298056
      4.92917      1.87910      6.46466         0.018100      0.018163     -0.011238
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.58707912 eV

  ML energy  without entropy=     -319.58707912  ML energy(sigma->0) =     -319.58707912

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.26263585 E(eV): -.31958708E+03


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




--------------------------------------- Ionic step      159  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08865   -13.90518   -12.86866     1.16158    -0.59724    -0.21687
  in kB     -28.05512   -27.68979   -25.62573     2.31308    -1.18929    -0.43185
  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.   -28.055     -27.689     -25.626       2.313      -1.189      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12515      0.23027      6.52131         0.005171      0.030660      0.299165
      0.31262     -4.22119      4.75720        -0.114795     -0.432608     -0.149143
      1.30277     -2.15221      4.81056         0.654988      1.597010      0.040514
      0.27871     -1.98292      5.15681         0.080875      0.013254     -0.012728
      1.43698     -2.42187      3.76411         0.009413      0.055233      0.073023
      1.95771     -2.64465      5.52729         0.000816      0.089266     -0.042656
     -5.02644     -1.76526      9.71711        -0.005743     -0.004419     -0.001775
     -4.20354     -3.37933      7.78935         0.008486     -0.009912      0.005737
     -3.33640     -0.86821      7.87067         0.013319     -0.032733     -0.015305
     -1.75395      0.12831      9.79158         0.034673     -0.053657     -0.000914
     -1.74424      1.34386      2.42579        -0.004142     -0.016012     -0.001322
     -1.71388      1.11913      7.34285         0.043355     -0.043065     -0.036818
     -1.04156      1.89666      4.89509         0.008501      0.002414      0.000678
     -0.78503      3.52129      6.96721         0.028209      0.000132     -0.002535
     -0.73853     -1.33780      7.78520         0.010537      0.006893      0.000447
     -0.52677     -1.04478     11.90054        -0.003697     -0.005259      0.001661
     -4.50924      1.90201      9.65259        -0.421104     -0.298957      0.029484
      0.72430     -3.49441      7.69700        -0.018334     -0.014037      0.079147
      0.84507      5.57129      6.65911        -0.010281      0.012406      0.005836
      0.77385      1.09793      3.08545         0.005458     -0.036639      0.136830
      0.88081     -1.86694      9.83217         0.006423      0.005525     -0.003981
      0.88087      1.42371      6.68364         0.012466     -0.036688     -0.117834
      1.47713     -4.92163      9.80482        -0.011634     -0.018315      0.009435
      1.92762     -1.14700      7.53218        -0.000507      0.010434      0.006891
      1.93035     -0.57342      4.84727        -0.211638     -0.639762     -0.054953
     -2.09098      1.05416     12.22858        -0.010937     -0.034842      0.046177
     -5.85308     -1.32893      7.24010        -0.001586     -0.007806     -0.001688
     -1.74797      5.95645      7.16651         0.026833      0.015497     -0.040199
      3.38173      1.19376      3.39928        -0.035150     -0.095400      0.227554
      3.69320      0.89526      6.60325        -0.024738     -0.019402     -0.115500
      4.54187      3.39053      6.99027        -0.013480     -0.011400     -0.003180
     -4.60337     -1.83957      8.14781        -0.000235      0.007070     -0.006597
     -1.87301     -0.25001      8.20130        -0.005371     -0.013193     -0.000799
     -1.86743     -0.30508     11.36218         0.006615      0.004344     -0.008809
     -0.66243      5.02942      6.38373         0.035046     -0.041490     -0.043836
     -0.60849      1.96261      6.47301        -0.043386      0.018981      0.005464
     -0.57003      1.96984      3.34223        -0.065240      0.035890      0.009279
      0.72968     -1.93725      8.22341        -0.027127     -0.033700     -0.011666
      0.75618     -1.94211     11.43864        -0.006649      0.001867     -0.007364
      0.88386     -4.99634      8.30381         0.035945      0.009345      0.012241
      2.09048      0.23309      3.38123        -0.009489     -0.035119     -0.298648
      4.92917      1.87910      6.46466         0.018136      0.018197     -0.011315
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.58993322 eV

  ML energy  without entropy=     -319.58993322  ML energy(sigma->0) =     -319.58993322

      MLFF:  cpu time      0.0099: real time      0.0159
     LOOP+:  cpu time      0.0099: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.26407170 E(eV): -.31958993E+03


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




--------------------------------------- Ionic step      160  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08802   -13.90318   -12.86543     1.15915    -0.59531    -0.21680
  in kB     -28.05387   -27.68579   -25.61930     2.30826    -1.18545    -0.43172
  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.   -28.054     -27.685     -25.619       2.308      -1.185      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12516      0.23028      6.52141         0.005195      0.030636      0.299960
      0.31253     -4.22149      4.75710        -0.115396     -0.432445     -0.149827
      1.30324     -2.15108      4.81059         0.655093      1.597402      0.040611
      0.27894     -1.98288      5.15677         0.081384      0.013705     -0.012728
      1.43701     -2.42172      3.76432         0.009492      0.055714      0.073355
      1.95771     -2.64440      5.52717         0.000886      0.089868     -0.042805
     -5.02644     -1.76527      9.71711        -0.005754     -0.004410     -0.001814
     -4.20353     -3.37934      7.78936         0.008534     -0.009945      0.005754
     -3.33639     -0.86823      7.87066         0.013366     -0.032842     -0.015353
     -1.75393      0.12828      9.79158         0.034894     -0.053972     -0.000925
     -1.74425      1.34385      2.42579        -0.004172     -0.016097     -0.001325
     -1.71386      1.11911      7.34283         0.043543     -0.043290     -0.036968
     -1.04156      1.89666      4.89509         0.008470      0.002464      0.000684
     -0.78502      3.52129      6.96721         0.028372      0.000094     -0.002545
     -0.73852     -1.33779      7.78520         0.010596      0.006893      0.000413
     -0.52677     -1.04478     11.90054        -0.003698     -0.005298      0.001682
     -4.50946      1.90185      9.65260        -0.421668     -0.299169      0.029640
      0.72429     -3.49442      7.69704        -0.018470     -0.014142      0.079534
      0.84507      5.57130      6.65912        -0.010322      0.012484      0.005852
      0.77385      1.09791      3.08553         0.005386     -0.036680      0.137370
      0.88082     -1.86693      9.83217         0.006455      0.005564     -0.003996
      0.88087      1.42370      6.68358         0.012456     -0.036759     -0.118349
      1.47712     -4.92164      9.80482        -0.011624     -0.018394      0.009496
      1.92762     -1.14699      7.53219        -0.000490      0.010408      0.007077
      1.93024     -0.57376      4.84724        -0.211521     -0.639266     -0.055300
     -2.09099      1.05414     12.22861        -0.011002     -0.035034      0.046382
     -5.85309     -1.32893      7.24010        -0.001593     -0.007836     -0.001693
     -1.74795      5.95646      7.16648         0.026962      0.015538     -0.040602
      3.38171      1.19371      3.39940        -0.035122     -0.095714      0.228462
      3.69319      0.89525      6.60319        -0.024746     -0.019432     -0.115984
      4.54187      3.39053      6.99026        -0.013552     -0.011442     -0.003199
     -4.60337     -1.83957      8.14781        -0.000246      0.007054     -0.006647
     -1.87301     -0.25002      8.20130        -0.005353     -0.013364     -0.000831
     -1.86743     -0.30508     11.36217         0.006689      0.004276     -0.008806
     -0.66242      5.02941      6.38372         0.035264     -0.041731     -0.044078
     -0.60851      1.96262      6.47301        -0.043502      0.019029      0.005403
     -0.57005      1.96985      3.34224        -0.065522      0.036020      0.009347
      0.72967     -1.93726      8.22340        -0.027273     -0.033856     -0.011668
      0.75618     -1.94211     11.43864        -0.006682      0.001852     -0.007408
      0.88387     -4.99634      8.30382         0.036018      0.009237      0.012440
      2.09047      0.23308      3.38114        -0.009516     -0.035351     -0.299221
      4.92918      1.87911      6.46466         0.018171      0.018230     -0.011393
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.59278616 eV

  ML energy  without entropy=     -319.59278616  ML energy(sigma->0) =     -319.59278616

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.26550673 E(eV): -.31959279E+03


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




--------------------------------------- Ionic step      161  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08737   -13.90107   -12.86218     1.15674    -0.59338    -0.21674
  in kB     -28.05258   -27.68159   -25.61284     2.30346    -1.18162    -0.43161
  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.   -28.052     -27.681     -25.613       2.304      -1.182      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12516      0.23029      6.52150         0.005219      0.030611      0.300738
      0.31245     -4.22180      4.75699        -0.115998     -0.432262     -0.150508
      1.30370     -2.14995      4.81062         0.655145      1.597659      0.040706
      0.27917     -1.98284      5.15674         0.081887      0.014161     -0.012726
      1.43704     -2.42156      3.76453         0.009572      0.056195      0.073680
      1.95771     -2.64415      5.52705         0.000960      0.090469     -0.042949
     -5.02644     -1.76527      9.71711        -0.005766     -0.004400     -0.001853
     -4.20353     -3.37934      7.78936         0.008582     -0.009977      0.005771
     -3.33638     -0.86825      7.87066         0.013413     -0.032950     -0.015401
     -1.75391      0.12825      9.79158         0.035115     -0.054286     -0.000936
     -1.74425      1.34384      2.42578        -0.004201     -0.016182     -0.001328
     -1.71384      1.11908      7.34281         0.043728     -0.043513     -0.037117
     -1.04156      1.89666      4.89509         0.008437      0.002514      0.000690
     -0.78500      3.52129      6.96721         0.028536      0.000056     -0.002554
     -0.73852     -1.33779      7.78520         0.010656      0.006893      0.000379
     -0.52677     -1.04479     11.90054        -0.003699     -0.005337      0.001702
     -4.50968      1.90170      9.65262        -0.422216     -0.299368      0.029796
      0.72428     -3.49442      7.69709        -0.018605     -0.014246      0.079918
      0.84506      5.57130      6.65912        -0.010362      0.012562      0.005869
      0.77386      1.09789      3.08560         0.005310     -0.036718      0.137904
      0.88082     -1.86693      9.83217         0.006485      0.005601     -0.004010
      0.88088      1.42368      6.68352         0.012445     -0.036827     -0.118859
      1.47712     -4.92165      9.80483        -0.011613     -0.018472      0.009556
      1.92762     -1.14699      7.53219        -0.000472      0.010381      0.007266
      1.93013     -0.57410      4.84721        -0.211371     -0.638679     -0.055646
     -2.09099      1.05412     12.22863        -0.011068     -0.035224      0.046584
     -5.85309     -1.32894      7.24010        -0.001601     -0.007866     -0.001697
     -1.74794      5.95647      7.16646         0.027091      0.015578     -0.041008
      3.38169      1.19366      3.39952        -0.035090     -0.096022      0.229362
      3.69318      0.89524      6.60313        -0.024751     -0.019460     -0.116463
      4.54186      3.39052      6.99026        -0.013623     -0.011484     -0.003217
     -4.60337     -1.83957      8.14780        -0.000256      0.007038     -0.006698
     -1.87301     -0.25002      8.20130        -0.005334     -0.013535     -0.000863
     -1.86743     -0.30508     11.36217         0.006762      0.004206     -0.008803
     -0.66241      5.02939      6.38370         0.035481     -0.041971     -0.044319
     -0.60852      1.96263      6.47301        -0.043615      0.019077      0.005340
     -0.57007      1.96986      3.34224        -0.065802      0.036147      0.009416
      0.72966     -1.93727      8.22340        -0.027420     -0.034011     -0.011668
      0.75618     -1.94211     11.43864        -0.006715      0.001836     -0.007452
      0.88388     -4.99633      8.30382         0.036087      0.009126      0.012641
      2.09047      0.23307      3.38105        -0.009541     -0.035580     -0.299775
      4.92918      1.87911      6.46465         0.018204      0.018262     -0.011470
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.59563774 eV

  ML energy  without entropy=     -319.59563774  ML energy(sigma->0) =     -319.59563774

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.26694097 E(eV): -.31959564E+03


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




--------------------------------------- Ionic step      162  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08669   -13.89882   -12.85892     1.15436    -0.59147    -0.21669
  in kB     -28.05123   -27.67712   -25.60633     2.29870    -1.17781    -0.43151
  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.   -28.051     -27.677     -25.606       2.299      -1.178      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12516      0.23030      6.52160         0.005244      0.030585      0.301501
      0.31237     -4.22210      4.75689        -0.116600     -0.432061     -0.151185
      1.30416     -2.14883      4.81064         0.655142      1.597776      0.040798
      0.27940     -1.98280      5.15670         0.082385      0.014623     -0.012721
      1.43706     -2.42140      3.76473         0.009654      0.056676      0.073998
      1.95772     -2.64389      5.52693         0.001040      0.091069     -0.043087
     -5.02645     -1.76527      9.71711        -0.005777     -0.004391     -0.001893
     -4.20352     -3.37935      7.78936         0.008630     -0.010009      0.005788
     -3.33638     -0.86826      7.87065         0.013459     -0.033057     -0.015447
     -1.75389      0.12822      9.79158         0.035336     -0.054598     -0.000947
     -1.74425      1.34384      2.42578        -0.004231     -0.016266     -0.001331
     -1.71381      1.11906      7.34279         0.043913     -0.043736     -0.037264
     -1.04155      1.89666      4.89509         0.008403      0.002565      0.000696
     -0.78499      3.52129      6.96721         0.028699      0.000018     -0.002564
     -0.73851     -1.33779      7.78520         0.010715      0.006892      0.000344
     -0.52678     -1.04479     11.90055        -0.003699     -0.005376      0.001723
     -4.50991      1.90154      9.65263        -0.422749     -0.299557      0.029951
      0.72427     -3.49443      7.69713        -0.018740     -0.014351      0.080299
      0.84506      5.57131      6.65912        -0.010401      0.012639      0.005885
      0.77386      1.09787      3.08567         0.005233     -0.036754      0.138432
      0.88082     -1.86693      9.83216         0.006516      0.005640     -0.004023
      0.88089      1.42366      6.68345         0.012431     -0.036892     -0.119365
      1.47711     -4.92166      9.80483        -0.011600     -0.018549      0.009617
      1.92762     -1.14698      7.53219        -0.000453      0.010352      0.007458
      1.93001     -0.57443      4.84718        -0.211188     -0.638000     -0.055990
     -2.09100      1.05411     12.22866        -0.011133     -0.035414      0.046786
     -5.85309     -1.32894      7.24010        -0.001608     -0.007896     -0.001702
     -1.74793      5.95648      7.16644         0.027219      0.015617     -0.041417
      3.38168      1.19361      3.39964        -0.035053     -0.096325      0.230253
      3.69316      0.89523      6.60307        -0.024753     -0.019487     -0.116938
      4.54185      3.39052      6.99026        -0.013695     -0.011524     -0.003236
     -4.60337     -1.83957      8.14780        -0.000267      0.007020     -0.006748
     -1.87301     -0.25002      8.20130        -0.005314     -0.013707     -0.000895
     -1.86742     -0.30508     11.36217         0.006836      0.004135     -0.008799
     -0.66240      5.02938      6.38369         0.035699     -0.042210     -0.044560
     -0.60853      1.96263      6.47301        -0.043725      0.019122      0.005276
     -0.57009      1.96987      3.34224        -0.066078      0.036272      0.009486
      0.72965     -1.93728      8.22340        -0.027566     -0.034165     -0.011666
      0.75617     -1.94211     11.43863        -0.006749      0.001819     -0.007496
      0.88389     -4.99633      8.30382         0.036153      0.009013      0.012843
      2.09047      0.23306      3.38096        -0.009563     -0.035805     -0.300310
      4.92919      1.87912      6.46465         0.018235      0.018292     -0.011548
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.59848777 eV

  ML energy  without entropy=     -319.59848777  ML energy(sigma->0) =     -319.59848777

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.26837445 E(eV): -.31959849E+03


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




--------------------------------------- Ionic step      163  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08599   -13.89645   -12.85562     1.15199    -0.58957    -0.21665
  in kB     -28.04984   -27.67241   -25.59977     2.29399    -1.17402    -0.43142
  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.   -28.050     -27.672     -25.600       2.294      -1.174      -0.431
  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)
 -----------------------------------------------------------------------------------
      2.12516      0.23031      6.52169         0.005269      0.030559      0.302247
      0.31229     -4.22241      4.75678        -0.117202     -0.431839     -0.151859
      1.30462     -2.14770      4.81067         0.655085      1.597754      0.040889
      0.27963     -1.98276      5.15667         0.082876      0.015090     -0.012713
      1.43709     -2.42124      3.76494         0.009737      0.057158      0.074308
      1.95772     -2.64364      5.52681         0.001125      0.091667     -0.043220
     -5.02645     -1.76527      9.71711        -0.005788     -0.004381     -0.001933
     -4.20352     -3.37935      7.78937         0.008678     -0.010040      0.005804
     -3.33637     -0.86828      7.87064         0.013505     -0.033163     -0.015494
     -1.75387      0.12819      9.79158         0.035556     -0.054910     -0.000958
     -1.74425      1.34383      2.42578        -0.004261     -0.016350     -0.001333
     -1.71379      1.11904      7.34277         0.044095     -0.043959     -0.037410
     -1.04155      1.89666      4.89509         0.008367      0.002616      0.000701
     -0.78497      3.52129      6.96721         0.028862     -0.000021     -0.002573
     -0.73851     -1.33778      7.78520         0.010774      0.006891      0.000309
     -0.52678     -1.04479     11.90055        -0.003700     -0.005415      0.001744
     -4.51013      1.90138      9.65265        -0.423265     -0.299734      0.030105
      0.72426     -3.49444      7.69717        -0.018875     -0.014455      0.080677
      0.84505      5.57132      6.65913        -0.010439      0.012716      0.005901
      0.77386      1.09785      3.08574         0.005153     -0.036786      0.138953
      0.88083     -1.86692      9.83216         0.006548      0.005679     -0.004036
      0.88089      1.42364      6.68339         0.012416     -0.036953     -0.119866
      1.47711     -4.92167      9.80484        -0.011585     -0.018626      0.009677
      1.92762     -1.14698      7.53220        -0.000435      0.010322      0.007653
      1.92990     -0.57477      4.84715        -0.210973     -0.637228     -0.056333
     -2.09101      1.05409     12.22868        -0.011199     -0.035604      0.046985
     -5.85309     -1.32895      7.24010        -0.001615     -0.007925     -0.001706
     -1.74791      5.95648      7.16642         0.027346      0.015657     -0.041828
      3.38166      1.19356      3.39977        -0.035011     -0.096622      0.231136
      3.69315      0.89522      6.60301        -0.024752     -0.019511     -0.117407
      4.54185      3.39051      6.99026        -0.013765     -0.011565     -0.003254
     -4.60337     -1.83956      8.14780        -0.000277      0.007002     -0.006799
     -1.87301     -0.25003      8.20130        -0.005294     -0.013879     -0.000928
     -1.86742     -0.30508     11.36217         0.006909      0.004064     -0.008794
     -0.66239      5.02937      6.38368         0.035917     -0.042448     -0.044800
     -0.60855      1.96264      6.47301        -0.043833      0.019166      0.005210
     -0.57011      1.96988      3.34224        -0.066352      0.036395      0.009556
      0.72965     -1.93729      8.22339        -0.027712     -0.034318     -0.011662
      0.75617     -1.94211     11.43863        -0.006781      0.001802     -0.007540
      0.88390     -4.99633      8.30383         0.036216      0.008898      0.013046
      2.09046      0.23305      3.38087        -0.009584     -0.036027     -0.300826
      4.92919      1.87913      6.46465         0.018266      0.018321     -0.011627
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.60133607 eV

  ML energy  without entropy=     -319.60133607  ML energy(sigma->0) =     -319.60133607

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.26980719 E(eV): -.31960134E+03


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




--------------------------------------- Ionic step      164  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08526   -13.89396   -12.85231     1.14964    -0.58767    -0.21662
  in kB     -28.04839   -27.66745   -25.59317     2.28932    -1.17024    -0.43135
  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.   -28.048     -27.667     -25.593       2.290      -1.170      -0.431
  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)
 -----------------------------------------------------------------------------------
      2.12516      0.23032      6.52178         0.005295      0.030533      0.302977
      0.31221     -4.22271      4.75668        -0.117805     -0.431599     -0.152531
      1.30508     -2.14658      4.81070         0.654973      1.597593      0.040977
      0.27986     -1.98272      5.15663         0.083361      0.015562     -0.012703
      1.43712     -2.42108      3.76515         0.009822      0.057639      0.074610
      1.95772     -2.64338      5.52669         0.001215      0.092263     -0.043347
     -5.02645     -1.76527      9.71711        -0.005799     -0.004372     -0.001974
     -4.20352     -3.37936      7.78937         0.008725     -0.010070      0.005820
     -3.33636     -0.86830      7.87063         0.013551     -0.033267     -0.015540
     -1.75386      0.12816      9.79158         0.035775     -0.055220     -0.000969
     -1.74425      1.34382      2.42578        -0.004291     -0.016433     -0.001336
     -1.71377      1.11901      7.34275         0.044276     -0.044180     -0.037555
     -1.04154      1.89667      4.89509         0.008329      0.002668      0.000708
     -0.78495      3.52129      6.96720         0.029026     -0.000060     -0.002582
     -0.73850     -1.33778      7.78520         0.010833      0.006889      0.000274
     -0.52678     -1.04480     11.90055        -0.003700     -0.005454      0.001765
     -4.51035      1.90122      9.65267        -0.423766     -0.299901      0.030259
      0.72425     -3.49445      7.69721        -0.019010     -0.014559      0.081053
      0.84505      5.57132      6.65913        -0.010477      0.012793      0.005916
      0.77386      1.09783      3.08582         0.005070     -0.036815      0.139469
      0.88083     -1.86692      9.83216         0.006578      0.005718     -0.004049
      0.88090      1.42362      6.68333         0.012398     -0.037012     -0.120362
      1.47710     -4.92168      9.80484        -0.011568     -0.018701      0.009738
      1.92762     -1.14697      7.53220        -0.000416      0.010292      0.007851
      1.92979     -0.57511      4.84712        -0.210723     -0.636362     -0.056675
     -2.09101      1.05407     12.22871        -0.011263     -0.035792      0.047183
     -5.85309     -1.32895      7.24010        -0.001623     -0.007954     -0.001711
     -1.74790      5.95649      7.16640         0.027472      0.015696     -0.042242
      3.38164      1.19351      3.39989        -0.034964     -0.096914      0.232010
      3.69314      0.89521      6.60295        -0.024748     -0.019534     -0.117872
      4.54184      3.39050      6.99026        -0.013836     -0.011604     -0.003273
     -4.60337     -1.83956      8.14780        -0.000288      0.006983     -0.006850
     -1.87301     -0.25003      8.20130        -0.005274     -0.014052     -0.000962
     -1.86742     -0.30508     11.36216         0.006983      0.003992     -0.008788
     -0.66238      5.02935      6.38366         0.036134     -0.042685     -0.045040
     -0.60856      1.96264      6.47302        -0.043938      0.019209      0.005144
     -0.57013      1.96989      3.34225        -0.066623      0.036516      0.009625
      0.72964     -1.93730      8.22339        -0.027857     -0.034471     -0.011657
      0.75617     -1.94211     11.43863        -0.006814      0.001785     -0.007584
      0.88391     -4.99633      8.30383         0.036276      0.008779      0.013251
      2.09046      0.23304      3.38078        -0.009604     -0.036245     -0.301323
      4.92920      1.87913      6.46464         0.018295      0.018349     -0.011705
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.60418243 eV

  ML energy  without entropy=     -319.60418243  ML energy(sigma->0) =     -319.60418243

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.27123922 E(eV): -.31960418E+03


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




--------------------------------------- Ionic step      165  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08451   -13.89135   -12.84897     1.14732    -0.58578    -0.21659
  in kB     -28.04689   -27.66224   -25.58653     2.28468    -1.16648    -0.43130
  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.   -28.047     -27.662     -25.586       2.285      -1.166      -0.431
  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)
 -----------------------------------------------------------------------------------
      2.12516      0.23033      6.52188         0.005321      0.030505      0.303690
      0.31213     -4.22301      4.75657        -0.118408     -0.431340     -0.153199
      1.30554     -2.14546      4.81073         0.654806      1.597293      0.041062
      0.28010     -1.98268      5.15659         0.083840      0.016039     -0.012691
      1.43715     -2.42092      3.76536         0.009908      0.058120      0.074904
      1.95772     -2.64312      5.52657         0.001310      0.092857     -0.043469
     -5.02645     -1.76528      9.71710        -0.005810     -0.004363     -0.002016
     -4.20351     -3.37936      7.78937         0.008771     -0.010099      0.005835
     -3.33635     -0.86832      7.87062         0.013596     -0.033371     -0.015585
     -1.75384      0.12814      9.79158         0.035994     -0.055530     -0.000981
     -1.74426      1.34381      2.42578        -0.004322     -0.016516     -0.001338
     -1.71374      1.11899      7.34273         0.044456     -0.044401     -0.037698
     -1.04154      1.89667      4.89509         0.008290      0.002721      0.000714
     -0.78494      3.52129      6.96720         0.029189     -0.000099     -0.002591
     -0.73850     -1.33777      7.78520         0.010892      0.006887      0.000238
     -0.52678     -1.04480     11.90055        -0.003700     -0.005493      0.001786
     -4.51057      1.90106      9.65268        -0.424252     -0.300056      0.030413
      0.72424     -3.49446      7.69725        -0.019146     -0.014662      0.081426
      0.84504      5.57133      6.65913        -0.010514      0.012869      0.005931
      0.77387      1.09781      3.08589         0.004985     -0.036841      0.139978
      0.88083     -1.86692      9.83216         0.006609      0.005757     -0.004061
      0.88091      1.42360      6.68326         0.012379     -0.037067     -0.120853
      1.47709     -4.92169      9.80485        -0.011550     -0.018776      0.009798
      1.92762     -1.14697      7.53220        -0.000396      0.010259      0.008052
      1.92968     -0.57544      4.84710        -0.210441     -0.635402     -0.057014
     -2.09102      1.05405     12.22873        -0.011328     -0.035981      0.047380
     -5.85309     -1.32895      7.24010        -0.001630     -0.007984     -0.001716
     -1.74788      5.95650      7.16637         0.027597      0.015734     -0.042659
      3.38162      1.19346      3.40001        -0.034912     -0.097199      0.232875
      3.69312      0.89520      6.60288        -0.024741     -0.019555     -0.118331
      4.54183      3.39050      6.99026        -0.013906     -0.011642     -0.003291
     -4.60337     -1.83956      8.14780        -0.000298      0.006963     -0.006901
     -1.87302     -0.25004      8.20130        -0.005252     -0.014226     -0.000995
     -1.86742     -0.30507     11.36216         0.007056      0.003919     -0.008782
     -0.66237      5.02934      6.38365         0.036351     -0.042920     -0.045279
     -0.60857      1.96265      6.47302        -0.044040      0.019250      0.005075
     -0.57015      1.96990      3.34225        -0.066891      0.036634      0.009696
      0.72963     -1.93731      8.22339        -0.028002     -0.034622     -0.011649
      0.75617     -1.94211     11.43863        -0.006847      0.001767     -0.007627
      0.88392     -4.99632      8.30384         0.036333      0.008657      0.013458
      2.09046      0.23303      3.38069        -0.009621     -0.036460     -0.301801
      4.92920      1.87914      6.46464         0.018322      0.018375     -0.011784
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.60702666 eV

  ML energy  without entropy=     -319.60702666  ML energy(sigma->0) =     -319.60702666

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.27267055 E(eV): -.31960703E+03


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




--------------------------------------- Ionic step      166  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08373   -13.88860   -12.84561     1.14501    -0.58390    -0.21657
  in kB     -28.04533   -27.65678   -25.57984     2.28009    -1.16274    -0.43126
  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.   -28.045     -27.656     -25.580       2.280      -1.163      -0.431
  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)
 -----------------------------------------------------------------------------------
      2.12517      0.23034      6.52197         0.005349      0.030478      0.304388
      0.31204     -4.22331      4.75646        -0.119012     -0.431063     -0.153864
      1.30600     -2.14434      4.81076         0.654584      1.596853      0.041146
      0.28033     -1.98263      5.15656         0.084313      0.016521     -0.012675
      1.43717     -2.42076      3.76557         0.009995      0.058600      0.075191
      1.95773     -2.64286      5.52644         0.001410      0.093449     -0.043586
     -5.02646     -1.76528      9.71710        -0.005820     -0.004354     -0.002059
     -4.20351     -3.37937      7.78938         0.008817     -0.010128      0.005850
     -3.33635     -0.86833      7.87062         0.013642     -0.033474     -0.015630
     -1.75382      0.12811      9.79158         0.036212     -0.055838     -0.000992
     -1.74426      1.34380      2.42578        -0.004352     -0.016599     -0.001340
     -1.71372      1.11897      7.34271         0.044633     -0.044621     -0.037839
     -1.04153      1.89667      4.89509         0.008249      0.002774      0.000720
     -0.78492      3.52129      6.96720         0.029352     -0.000139     -0.002599
     -0.73849     -1.33777      7.78520         0.010950      0.006885      0.000202
     -0.52678     -1.04480     11.90055        -0.003699     -0.005532      0.001807
     -4.51080      1.90091      9.65270        -0.424722     -0.300201      0.030566
      0.72423     -3.49446      7.69730        -0.019281     -0.014766      0.081796
      0.84503      5.57134      6.65913        -0.010550      0.012945      0.005946
      0.77387      1.09779      3.08596         0.004898     -0.036865      0.140481
      0.88084     -1.86691      9.83216         0.006639      0.005795     -0.004073
      0.88091      1.42358      6.68320         0.012358     -0.037120     -0.121340
      1.47709     -4.92170      9.80485        -0.011529     -0.018850      0.009859
      1.92762     -1.14696      7.53221        -0.000376      0.010226      0.008255
      1.92957     -0.57578      4.84707        -0.210124     -0.634348     -0.057353
     -2.09102      1.05403     12.22876        -0.011392     -0.036168      0.047574
     -5.85309     -1.32896      7.24010        -0.001637     -0.008013     -0.001720
     -1.74787      5.95651      7.16635         0.027721      0.015773     -0.043079
      3.38160      1.19341      3.40013        -0.034855     -0.097479      0.233732
      3.69311      0.89519      6.60282        -0.024731     -0.019573     -0.118785
      4.54182      3.39049      6.99025        -0.013976     -0.011680     -0.003309
     -4.60337     -1.83956      8.14779        -0.000309      0.006943     -0.006952
     -1.87302     -0.25004      8.20130        -0.005230     -0.014400     -0.001029
     -1.86742     -0.30507     11.36216         0.007129      0.003846     -0.008774
     -0.66236      5.02933      6.38364         0.036568     -0.043155     -0.045518
     -0.60859      1.96265      6.47302        -0.044140      0.019289      0.005005
     -0.57017      1.96991      3.34225        -0.067156      0.036751      0.009766
      0.72962     -1.93732      8.22338        -0.028147     -0.034773     -0.011640
      0.75617     -1.94211     11.43862        -0.006879      0.001749     -0.007671
      0.88393     -4.99632      8.30384         0.036386      0.008533      0.013666
      2.09046      0.23301      3.38060        -0.009636     -0.036671     -0.302260
      4.92921      1.87914      6.46464         0.018348      0.018399     -0.011863
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.60986857 eV

  ML energy  without entropy=     -319.60986857  ML energy(sigma->0) =     -319.60986857

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.27410124 E(eV): -.31960987E+03


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




--------------------------------------- Ionic step      167  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08292   -13.88573   -12.84223     1.14273    -0.58203    -0.21655
  in kB     -28.04372   -27.65105   -25.57309     2.27555    -1.15902    -0.43123
  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.   -28.044     -27.651     -25.573       2.276      -1.159      -0.431
  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)
 -----------------------------------------------------------------------------------
      2.12517      0.23035      6.52207         0.005376      0.030450      0.305069
      0.31196     -4.22362      4.75635        -0.119616     -0.430767     -0.154526
      1.30646     -2.14322      4.81079         0.654308      1.596273      0.041228
      0.28057     -1.98259      5.15652         0.084779      0.017008     -0.012657
      1.43720     -2.42060      3.76578         0.010084      0.059080      0.075469
      1.95773     -2.64260      5.52632         0.001516      0.094038     -0.043697
     -5.02646     -1.76528      9.71710        -0.005831     -0.004345     -0.002102
     -4.20350     -3.37937      7.78938         0.008863     -0.010156      0.005865
     -3.33634     -0.86835      7.87061         0.013687     -0.033576     -0.015674
     -1.75380      0.12808      9.79158         0.036430     -0.056145     -0.001004
     -1.74426      1.34379      2.42578        -0.004383     -0.016681     -0.001342
     -1.71370      1.11894      7.34269         0.044809     -0.044840     -0.037980
     -1.04153      1.89667      4.89509         0.008206      0.002828      0.000726
     -0.78491      3.52129      6.96720         0.029515     -0.000179     -0.002608
     -0.73848     -1.33777      7.78520         0.011009      0.006882      0.000165
     -0.52679     -1.04480     11.90055        -0.003698     -0.005571      0.001829
     -4.51102      1.90075      9.65271        -0.425177     -0.300335      0.030719
      0.72422     -3.49447      7.69734        -0.019416     -0.014869      0.082164
      0.84503      5.57134      6.65914        -0.010586      0.013021      0.005960
      0.77387      1.09777      3.08604         0.004808     -0.036885      0.140978
      0.88084     -1.86691      9.83215         0.006669      0.005834     -0.004085
      0.88092      1.42356      6.68314         0.012335     -0.037169     -0.121822
      1.47708     -4.92171      9.80486        -0.011507     -0.018922      0.009920
      1.92762     -1.14696      7.53221        -0.000356      0.010191      0.008462
      1.92946     -0.57611      4.84704        -0.209773     -0.633197     -0.057689
     -2.09103      1.05401     12.22878        -0.011456     -0.036355      0.047768
     -5.85309     -1.32896      7.24010        -0.001644     -0.008041     -0.001725
     -1.74785      5.95652      7.16633         0.027844      0.015811     -0.043501
      3.38158      1.19336      3.40025        -0.034793     -0.097754      0.234579
      3.69310      0.89518      6.60276        -0.024718     -0.019591     -0.119235
      4.54182      3.39049      6.99025        -0.014046     -0.011718     -0.003327
     -4.60337     -1.83955      8.14779        -0.000319      0.006921     -0.007004
     -1.87302     -0.25004      8.20130        -0.005208     -0.014575     -0.001063
     -1.86741     -0.30507     11.36215         0.007203      0.003771     -0.008766
     -0.66234      5.02932      6.38362         0.036785     -0.043388     -0.045756
     -0.60860      1.96266      6.47302        -0.044237      0.019327      0.004934
     -0.57019      1.96992      3.34226        -0.067418      0.036865      0.009837
      0.72961     -1.93733      8.22338        -0.028291     -0.034923     -0.011629
      0.75616     -1.94211     11.43862        -0.006912      0.001730     -0.007714
      0.88394     -4.99632      8.30384         0.036436      0.008406      0.013876
      2.09045      0.23300      3.38051        -0.009649     -0.036878     -0.302701
      4.92921      1.87915      6.46463         0.018373      0.018422     -0.011942
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.61270796 eV

  ML energy  without entropy=     -319.61270796  ML energy(sigma->0) =     -319.61270796

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.27553128 E(eV): -.31961271E+03


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




--------------------------------------- Ionic step      168  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08208   -13.88273   -12.83882     1.14047    -0.58017    -0.21655
  in kB     -28.04205   -27.64507   -25.56631     2.27105    -1.15531    -0.43121
  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.   -28.042     -27.645     -25.566       2.271      -1.155      -0.431
  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)
 -----------------------------------------------------------------------------------
      2.12517      0.23036      6.52216         0.005405      0.030422      0.305734
      0.31188     -4.22392      4.75625        -0.120220     -0.430452     -0.155184
      1.30692     -2.14210      4.81082         0.653976      1.595552      0.041307
      0.28081     -1.98254      5.15649         0.085238      0.017500     -0.012637
      1.43723     -2.42043      3.76599         0.010174      0.059560      0.075740
      1.95774     -2.64234      5.52620         0.001626      0.094626     -0.043802
     -5.02646     -1.76528      9.71710        -0.005841     -0.004336     -0.002146
     -4.20350     -3.37938      7.78938         0.008909     -0.010183      0.005880
     -3.33633     -0.86837      7.87060         0.013731     -0.033676     -0.015718
     -1.75378      0.12805      9.79158         0.036647     -0.056452     -0.001015
     -1.74426      1.34378      2.42578        -0.004414     -0.016762     -0.001343
     -1.71367      1.11892      7.34267         0.044984     -0.045058     -0.038119
     -1.04152      1.89667      4.89509         0.008161      0.002883      0.000733
     -0.78489      3.52129      6.96720         0.029678     -0.000219     -0.002617
     -0.73848     -1.33776      7.78520         0.011067      0.006878      0.000128
     -0.52679     -1.04481     11.90055        -0.003697     -0.005611      0.001850
     -4.51124      1.90059      9.65273        -0.425616     -0.300459      0.030871
      0.72421     -3.49448      7.69738        -0.019551     -0.014971      0.082528
      0.84502      5.57135      6.65914        -0.010621      0.013096      0.005975
      0.77387      1.09775      3.08611         0.004716     -0.036902      0.141468
      0.88084     -1.86691      9.83215         0.006699      0.005872     -0.004096
      0.88093      1.42354      6.68307         0.012310     -0.037215     -0.122298
      1.47707     -4.92172      9.80486        -0.011482     -0.018995      0.009980
      1.92761     -1.14695      7.53222        -0.000336      0.010155      0.008672
      1.92935     -0.57644      4.84700        -0.209387     -0.631950     -0.058024
     -2.09104      1.05399     12.22881        -0.011520     -0.036541      0.047959
     -5.85309     -1.32897      7.24009        -0.001652     -0.008070     -0.001730
     -1.74784      5.95653      7.16631         0.027966      0.015848     -0.043926
      3.38157      1.19330      3.40038        -0.034726     -0.098022      0.235418
      3.69309      0.89517      6.60270        -0.024701     -0.019606     -0.119679
      4.54181      3.39048      6.99025        -0.014115     -0.011754     -0.003345
     -4.60337     -1.83955      8.14779        -0.000330      0.006899     -0.007055
     -1.87302     -0.25005      8.20130        -0.005185     -0.014750     -0.001097
     -1.86741     -0.30507     11.36215         0.007276      0.003696     -0.008757
     -0.66233      5.02930      6.38361         0.037002     -0.043621     -0.045994
     -0.60861      1.96267      6.47302        -0.044331      0.019363      0.004861
     -0.57021      1.96994      3.34226        -0.067678      0.036977      0.009908
      0.72960     -1.93734      8.22338        -0.028435     -0.035072     -0.011615
      0.75616     -1.94211     11.43862        -0.006944      0.001710     -0.007757
      0.88395     -4.99632      8.30385         0.036482      0.008276      0.014087
      2.09045      0.23299      3.38042        -0.009661     -0.037081     -0.303122
      4.92922      1.87915      6.46463         0.018396      0.018443     -0.012021
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.61554465 eV

  ML energy  without entropy=     -319.61554465  ML energy(sigma->0) =     -319.61554465

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.27696072 E(eV): -.31961554E+03


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




--------------------------------------- Ionic step      169  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08120   -13.87955   -12.83538     1.13826    -0.57832    -0.21655
  in kB     -28.04031   -27.63874   -25.55946     2.26664    -1.15163    -0.43122
  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.   -28.040     -27.638     -25.559       2.267      -1.152      -0.431
  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)
 -----------------------------------------------------------------------------------
      2.12517      0.23037      6.52226         0.005434      0.030394      0.306383
      0.31179     -4.22422      4.75614        -0.120825     -0.430119     -0.155840
      1.30737     -2.14099      4.81085         0.653586      1.594685      0.041386
      0.28104     -1.98249      5.15645         0.085691      0.017997     -0.012613
      1.43726     -2.42026      3.76620         0.010265      0.060039      0.076002
      1.95774     -2.64207      5.52608         0.001742      0.095211     -0.043901
     -5.02647     -1.76529      9.71710        -0.005850     -0.004328     -0.002190
     -4.20349     -3.37938      7.78938         0.008954     -0.010209      0.005894
     -3.33633     -0.86839      7.87059         0.013775     -0.033776     -0.015762
     -1.75376      0.12802      9.79158         0.036864     -0.056757     -0.001027
     -1.74427      1.34377      2.42578        -0.004445     -0.016844     -0.001345
     -1.71365      1.11890      7.34265         0.045156     -0.045276     -0.038256
     -1.04152      1.89667      4.89509         0.008115      0.002938      0.000739
     -0.78488      3.52129      6.96720         0.029841     -0.000259     -0.002625
     -0.73847     -1.33776      7.78520         0.011125      0.006874      0.000091
     -0.52679     -1.04481     11.90055        -0.003696     -0.005650      0.001872
     -4.51147      1.90043      9.65275        -0.426041     -0.300572      0.031022
      0.72420     -3.49449      7.69743        -0.019686     -0.015074      0.082889
      0.84502      5.57136      6.65914        -0.010655      0.013170      0.005988
      0.77388      1.09773      3.08619         0.004621     -0.036916      0.141952
      0.88085     -1.86691      9.83215         0.006729      0.005911     -0.004106
      0.88093      1.42352      6.68301         0.012282     -0.037257     -0.122770
      1.47707     -4.92173      9.80487        -0.011456     -0.019066      0.010041
      1.92761     -1.14695      7.53222        -0.000315      0.010118      0.008884
      1.92924     -0.57678      4.84697        -0.208966     -0.630606     -0.058357
     -2.09104      1.05397     12.22883        -0.011583     -0.036727      0.048149
     -5.85309     -1.32897      7.24009        -0.001659     -0.008099     -0.001735
     -1.74782      5.95653      7.16628         0.028086      0.015886     -0.044354
      3.38155      1.19325      3.40050        -0.034654     -0.098284      0.236248
      3.69307      0.89516      6.60263        -0.024682     -0.019619     -0.120117
      4.54180      3.39047      6.99025        -0.014184     -0.011790     -0.003363
     -4.60337     -1.83955      8.14779        -0.000341      0.006876     -0.007107
     -1.87302     -0.25005      8.20130        -0.005161     -0.014926     -0.001132
     -1.86741     -0.30507     11.36215         0.007349      0.003620     -0.008748
     -0.66232      5.02929      6.38360         0.037219     -0.043852     -0.046231
     -0.60863      1.96267      6.47302        -0.044423      0.019398      0.004786
     -0.57023      1.96995      3.34226        -0.067934      0.037087      0.009980
      0.72960     -1.93735      8.22337        -0.028576     -0.035214     -0.011601
      0.75616     -1.94211     11.43862        -0.006976      0.001690     -0.007800
      0.88396     -4.99631      8.30385         0.036526      0.008143      0.014300
      2.09045      0.23298      3.38033        -0.009670     -0.037280     -0.303524
      4.92923      1.87916      6.46463         0.018418      0.018463     -0.012100
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.61837842 eV

  ML energy  without entropy=     -319.61837842  ML energy(sigma->0) =     -319.61837842

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.27838958 E(eV): -.31961838E+03


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




--------------------------------------- Ionic step      170  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.08031   -13.87627   -12.83192     1.13605    -0.57647    -0.21655
  in kB     -28.03852   -27.63222   -25.55258     2.26224    -1.14795    -0.43123
  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.   -28.038     -27.632     -25.553       2.262      -1.148      -0.431
  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)
 -----------------------------------------------------------------------------------
      2.12517      0.23038      6.52235         0.005464      0.030365      0.307015
      0.31171     -4.22452      4.75603        -0.121430     -0.429769     -0.156493
      1.30783     -2.13987      4.81087         0.653142      1.593680      0.041462
      0.28128     -1.98244      5.15642         0.086137      0.018499     -0.012587
      1.43729     -2.42010      3.76642         0.010358      0.060518      0.076256
      1.95775     -2.64181      5.52595         0.001863      0.095793     -0.043995
     -5.02647     -1.76529      9.71710        -0.005860     -0.004320     -0.002236
     -4.20349     -3.37939      7.78939         0.008998     -0.010235      0.005908
     -3.33632     -0.86840      7.87058         0.013819     -0.033874     -0.015805
     -1.75374      0.12799      9.79158         0.037080     -0.057061     -0.001039
     -1.74427      1.34377      2.42578        -0.004476     -0.016924     -0.001346
     -1.71363      1.11887      7.34263         0.045327     -0.045492     -0.038392
     -1.04152      1.89667      4.89509         0.008066      0.002994      0.000746
     -0.78486      3.52129      6.96720         0.030003     -0.000300     -0.002633
     -0.73847     -1.33776      7.78520         0.011182      0.006869      0.000053
     -0.52679     -1.04481     11.90055        -0.003694     -0.005690      0.001894
     -4.51169      1.90027      9.65276        -0.426451     -0.300674      0.031174
      0.72419     -3.49449      7.69747        -0.019820     -0.015176      0.083248
      0.84501      5.57137      6.65915        -0.010689      0.013244      0.006002
      0.77388      1.09772      3.08626         0.004523     -0.036927      0.142429
      0.88085     -1.86690      9.83215         0.006759      0.005949     -0.004116
      0.88094      1.42350      6.68294         0.012253     -0.037297     -0.123237
      1.47706     -4.92174      9.80488        -0.011427     -0.019136      0.010101
      1.92761     -1.14694      7.53223        -0.000293      0.010080      0.009100
      1.92913     -0.57711      4.84694        -0.208510     -0.629164     -0.058688
     -2.09105      1.05395     12.22886        -0.011646     -0.036912      0.048337
     -5.85309     -1.32897      7.24009        -0.001666     -0.008127     -0.001739
     -1.74781      5.95654      7.16626         0.028206      0.015923     -0.044784
      3.38153      1.19320      3.40063        -0.034577     -0.098541      0.237069
      3.69306      0.89515      6.60257        -0.024659     -0.019630     -0.120551
      4.54179      3.39047      6.99025        -0.014253     -0.011825     -0.003381
     -4.60337     -1.83955      8.14779        -0.000351      0.006852     -0.007159
     -1.87302     -0.25006      8.20130        -0.005136     -0.015103     -0.001167
     -1.86741     -0.30507     11.36215         0.007422      0.003543     -0.008737
     -0.66231      5.02928      6.38358         0.037435     -0.044082     -0.046468
     -0.60864      1.96268      6.47303        -0.044511      0.019431      0.004710
     -0.57025      1.96996      3.34226        -0.068188      0.037194      0.010051
      0.72959     -1.93736      8.22337        -0.028718     -0.035360     -0.011584
      0.75616     -1.94211     11.43861        -0.007009      0.001670     -0.007843
      0.88398     -4.99631      8.30386         0.036565      0.008008      0.014514
      2.09044      0.23297      3.38024        -0.009677     -0.037474     -0.303907
      4.92923      1.87916      6.46462         0.018438      0.018482     -0.012180
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.62120909 eV

  ML energy  without entropy=     -319.62120909  ML energy(sigma->0) =     -319.62120909

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.27981788 E(eV): -.31962121E+03


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




--------------------------------------- Ionic step      171  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.07938   -13.87286   -12.82844     1.13387    -0.57464    -0.21657
  in kB     -28.03667   -27.62543   -25.54564     2.25791    -1.14429    -0.43125
  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.   -28.037     -27.625     -25.546       2.258      -1.144      -0.431
  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)
 -----------------------------------------------------------------------------------
      2.12517      0.23038      6.52245         0.005494      0.030337      0.307630
      0.31162     -4.22482      4.75592        -0.122036     -0.429400     -0.157142
      1.30829     -2.13876      4.81090         0.652643      1.592532      0.041536
      0.28152     -1.98239      5.15638         0.086575      0.019006     -0.012558
      1.43732     -2.41993      3.76663         0.010452      0.060995      0.076502
      1.95775     -2.64154      5.52583         0.001990      0.096373     -0.044083
     -5.02647     -1.76529      9.71710        -0.005869     -0.004312     -0.002282
     -4.20348     -3.37940      7.78939         0.009043     -0.010260      0.005922
     -3.33631     -0.86842      7.87057         0.013863     -0.033972     -0.015847
     -1.75372      0.12796      9.79158         0.037295     -0.057363     -0.001051
     -1.74427      1.34376      2.42578        -0.004508     -0.017005     -0.001347
     -1.71360      1.11885      7.34261         0.045497     -0.045708     -0.038527
     -1.04151      1.89668      4.89509         0.008016      0.003050      0.000753
     -0.78485      3.52129      6.96720         0.030166     -0.000341     -0.002641
     -0.73846     -1.33775      7.78520         0.011240      0.006865      0.000015
     -0.52679     -1.04482     11.90055        -0.003692     -0.005729      0.001916
     -4.51191      1.90012      9.65278        -0.426846     -0.300767      0.031324
      0.72418     -3.49450      7.69751        -0.019955     -0.015278      0.083603
      0.84501      5.57137      6.65915        -0.010721      0.013317      0.006015
      0.77388      1.09770      3.08634         0.004423     -0.036935      0.142900
      0.88085     -1.86690      9.83215         0.006788      0.005988     -0.004126
      0.88095      1.42348      6.68288         0.012222     -0.037333     -0.123699
      1.47706     -4.92175      9.80488        -0.011396     -0.019205      0.010161
      1.92761     -1.14694      7.53223        -0.000272      0.010040      0.009318
      1.92902     -0.57744      4.84691        -0.208018     -0.627625     -0.059018
     -2.09105      1.05394     12.22888        -0.011709     -0.037097      0.048524
     -5.85309     -1.32898      7.24009        -0.001674     -0.008155     -0.001744
     -1.74779      5.95655      7.16624         0.028325      0.015959     -0.045217
      3.38151      1.19315      3.40075        -0.034494     -0.098792      0.237880
      3.69305      0.89514      6.60251        -0.024634     -0.019640     -0.120979
      4.54179      3.39046      6.99024        -0.014321     -0.011859     -0.003399
     -4.60337     -1.83955      8.14778        -0.000362      0.006828     -0.007211
     -1.87302     -0.25006      8.20130        -0.005111     -0.015280     -0.001203
     -1.86740     -0.30507     11.36214         0.007495      0.003466     -0.008726
     -0.66230      5.02926      6.38357         0.037652     -0.044311     -0.046704
     -0.60865      1.96268      6.47303        -0.044597      0.019462      0.004633
     -0.57027      1.96997      3.34227        -0.068438      0.037299      0.010123
      0.72958     -1.93737      8.22336        -0.028860     -0.035505     -0.011565
      0.75616     -1.94210     11.43861        -0.007040      0.001649     -0.007886
      0.88399     -4.99631      8.30386         0.036601      0.007869      0.014730
      2.09044      0.23296      3.38015        -0.009682     -0.037664     -0.304271
      4.92924      1.87917      6.46462         0.018457      0.018499     -0.012260
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.62403646 eV

  ML energy  without entropy=     -319.62403646  ML energy(sigma->0) =     -319.62403646

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.28124564 E(eV): -.31962404E+03


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




--------------------------------------- Ionic step      172  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.07843   -13.86941   -12.82495     1.13168    -0.57285    -0.21660
  in kB     -28.03478   -27.61854   -25.53869     2.25355    -1.14074    -0.43132
  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.   -28.035     -27.618     -25.539       2.254      -1.141      -0.431
  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)
 -----------------------------------------------------------------------------------
      2.12518      0.23039      6.52255         0.005526      0.030308      0.308229
      0.31154     -4.22512      4.75581        -0.122643     -0.429014     -0.157788
      1.30874     -2.13765      4.81093         0.652088      1.591242      0.041608
      0.28177     -1.98234      5.15635         0.087007      0.019517     -0.012526
      1.43734     -2.41976      3.76684         0.010547      0.061472      0.076739
      1.95776     -2.64127      5.52571         0.002122      0.096950     -0.044165
     -5.02648     -1.76529      9.71710        -0.005879     -0.004304     -0.002329
     -4.20348     -3.37940      7.78939         0.009086     -0.010284      0.005935
     -3.33630     -0.86844      7.87057         0.013906     -0.034068     -0.015889
     -1.75370      0.12793      9.79158         0.037510     -0.057665     -0.001063
     -1.74427      1.34375      2.42578        -0.004539     -0.017085     -0.001347
     -1.71358      1.11883      7.34259         0.045664     -0.045923     -0.038660
     -1.04151      1.89668      4.89509         0.007964      0.003107      0.000760
     -0.78483      3.52129      6.96719         0.030329     -0.000382     -0.002649
     -0.73846     -1.33775      7.78520         0.011297      0.006860     -0.000023
     -0.52680     -1.04482     11.90055        -0.003690     -0.005769      0.001939
     -4.51214      1.89996      9.65280        -0.427231     -0.300864      0.031467
      0.72417     -3.49451      7.69756        -0.020089     -0.015379      0.083956
      0.84500      5.57138      6.65915        -0.010753      0.013390      0.006028
      0.77388      1.09768      3.08641         0.004321     -0.036940      0.143364
      0.88086     -1.86690      9.83214         0.006817      0.006027     -0.004135
      0.88095      1.42346      6.68282         0.012189     -0.037366     -0.124155
      1.47705     -4.92176      9.80489        -0.011364     -0.019274      0.010222
      1.92761     -1.14693      7.53224        -0.000250      0.009999      0.009539
      1.92891     -0.57777      4.84688        -0.207490     -0.625986     -0.059345
     -2.09106      1.05392     12.22891        -0.011771     -0.037280      0.048709
     -5.85310     -1.32898      7.24009        -0.001681     -0.008183     -0.001749
     -1.74778      5.95656      7.16621         0.028442      0.015996     -0.045653
      3.38149      1.19310      3.40087        -0.034407     -0.099036      0.238683
      3.69303      0.89513      6.60244        -0.024605     -0.019647     -0.121402
      4.54178      3.39045      6.99024        -0.014389     -0.011892     -0.003416
     -4.60337     -1.83954      8.14778        -0.000373      0.006802     -0.007264
     -1.87303     -0.25007      8.20130        -0.005086     -0.015458     -0.001238
     -1.86740     -0.30507     11.36214         0.007567      0.003388     -0.008713
     -0.66229      5.02925      6.38355         0.037868     -0.044538     -0.046939
     -0.60867      1.96269      6.47303        -0.044680      0.019492      0.004554
     -0.57029      1.96998      3.34227        -0.068686      0.037402      0.010196
      0.72957     -1.93738      8.22336        -0.029002     -0.035648     -0.011543
      0.75615     -1.94210     11.43861        -0.007072      0.001627     -0.007929
      0.88400     -4.99631      8.30386         0.036634      0.007727      0.014948
      2.09044      0.23295      3.38006        -0.009685     -0.037850     -0.304617
      4.92924      1.87918      6.46462         0.018480      0.018529     -0.012333
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.62686033 eV

  ML energy  without entropy=     -319.62686033  ML energy(sigma->0) =     -319.62686033

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.28267290 E(eV): -.31962686E+03


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




--------------------------------------- Ionic step      173  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.07743   -13.86570   -12.82141     1.12956    -0.57103    -0.21663
  in kB     -28.03279   -27.61117   -25.53165     2.24932    -1.13711    -0.43138
  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.   -28.033     -27.611     -25.532       2.250      -1.137      -0.431
  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)
 -----------------------------------------------------------------------------------
      2.12518      0.23040      6.52264         0.005558      0.030280      0.308812
      0.31145     -4.22542      4.75570        -0.123250     -0.428610     -0.158431
      1.30920     -2.13654      4.81096         0.651476      1.589808      0.041678
      0.28201     -1.98229      5.15631         0.087430      0.020033     -0.012491
      1.43737     -2.41959      3.76706         0.010644      0.061947      0.076967
      1.95776     -2.64100      5.52559         0.002259      0.097524     -0.044240
     -5.02648     -1.76530      9.71710        -0.005887     -0.004296     -0.002376
     -4.20347     -3.37941      7.78940         0.009130     -0.010308      0.005948
     -3.33630     -0.86846      7.87056         0.013949     -0.034163     -0.015931
     -1.75368      0.12790      9.79158         0.037725     -0.057965     -0.001076
     -1.74428      1.34374      2.42578        -0.004571     -0.017164     -0.001348
     -1.71356      1.11880      7.34257         0.045830     -0.046137     -0.038792
     -1.04150      1.89668      4.89509         0.007910      0.003165      0.000767
     -0.78482      3.52129      6.96719         0.030491     -0.000423     -0.002657
     -0.73845     -1.33775      7.78520         0.011354      0.006853     -0.000062
     -0.52680     -1.04482     11.90056        -0.003688     -0.005809      0.001961
     -4.51236      1.89980      9.65281        -0.427596     -0.300935      0.031617
      0.72416     -3.49452      7.69760        -0.020224     -0.015480      0.084305
      0.84500      5.57139      6.65916        -0.010784      0.013463      0.006040
      0.77389      1.09766      3.08648         0.004215     -0.036942      0.143821
      0.88086     -1.86689      9.83214         0.006847      0.006066     -0.004144
      0.88096      1.42344      6.68275         0.012154     -0.037395     -0.124606
      1.47704     -4.92177      9.80489        -0.011329     -0.019341      0.010282
      1.92761     -1.14692      7.53224        -0.000227      0.009956      0.009764
      1.92880     -0.57809      4.84685        -0.206926     -0.624247     -0.059670
     -2.09107      1.05390     12.22893        -0.011833     -0.037463      0.048892
     -5.85310     -1.32899      7.24009        -0.001688     -0.008211     -0.001754
     -1.74777      5.95657      7.16619         0.028558      0.016032     -0.046091
      3.38148      1.19305      3.40100        -0.034314     -0.099275      0.239476
      3.69302      0.89512      6.60238        -0.024573     -0.019653     -0.121819
      4.54177      3.39045      6.99024        -0.014457     -0.011925     -0.003434
     -4.60337     -1.83954      8.14778        -0.000384      0.006776     -0.007317
     -1.87303     -0.25007      8.20130        -0.005059     -0.015636     -0.001275
     -1.86740     -0.30507     11.36214         0.007640      0.003309     -0.008700
     -0.66228      5.02924      6.38354         0.038084     -0.044764     -0.047174
     -0.60868      1.96269      6.47303        -0.044760      0.019520      0.004473
     -0.57031      1.96999      3.34227        -0.068930      0.037502      0.010268
      0.72956     -1.93739      8.22336        -0.029143     -0.035790     -0.011520
      0.75615     -1.94210     11.43861        -0.007104      0.001605     -0.007971
      0.88401     -4.99630      8.30387         0.036663      0.007583      0.015167
      2.09044      0.23294      3.37997        -0.009686     -0.038031     -0.304943
      4.92925      1.87918      6.46461         0.018496      0.018543     -0.012414
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.62968052 eV

  ML energy  without entropy=     -319.62968052  ML energy(sigma->0) =     -319.62968052

      MLFF:  cpu time      0.0106: real time      0.0122
     LOOP+:  cpu time      0.0106: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.28409968 E(eV): -.31962968E+03


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




--------------------------------------- Ionic step      174  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.07640   -13.86184   -12.81784     1.12747    -0.56923    -0.21667
  in kB     -28.03073   -27.60347   -25.52453     2.24517    -1.13352    -0.43145
  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.   -28.031     -27.603     -25.524       2.245      -1.134      -0.431
  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)
 -----------------------------------------------------------------------------------
      2.12518      0.23041      6.52274         0.005591      0.030251      0.309378
      0.31137     -4.22572      4.75559        -0.123858     -0.428189     -0.159071
      1.30965     -2.13543      4.81099         0.650809      1.588233      0.041744
      0.28225     -1.98223      5.15628         0.087847      0.020554     -0.012454
      1.43740     -2.41941      3.76727         0.010742      0.062422      0.077187
      1.95777     -2.64073      5.52546         0.002402      0.098095     -0.044310
     -5.02648     -1.76530      9.71709        -0.005896     -0.004288     -0.002425
     -4.20347     -3.37941      7.78940         0.009173     -0.010331      0.005960
     -3.33629     -0.86848      7.87055         0.013992     -0.034258     -0.015972
     -1.75366      0.12787      9.79158         0.037939     -0.058265     -0.001088
     -1.74428      1.34373      2.42578        -0.004603     -0.017243     -0.001348
     -1.71353      1.11878      7.34255         0.045994     -0.046351     -0.038923
     -1.04150      1.89668      4.89509         0.007855      0.003224      0.000774
     -0.78480      3.52129      6.96719         0.030653     -0.000465     -0.002664
     -0.73844     -1.33774      7.78520         0.011411      0.006847     -0.000102
     -0.52680     -1.04483     11.90056        -0.003685     -0.005849      0.001984
     -4.51259      1.89964      9.65283        -0.427947     -0.300997      0.031766
      0.72415     -3.49453      7.69765        -0.020358     -0.015581      0.084651
      0.84499      5.57139      6.65916        -0.010815      0.013535      0.006052
      0.77389      1.09764      3.08656         0.004107     -0.036941      0.144272
      0.88086     -1.86689      9.83214         0.006876      0.006105     -0.004152
      0.88096      1.42342      6.68269         0.012116     -0.037421     -0.125052
      1.47704     -4.92178      9.80490        -0.011292     -0.019407      0.010343
      1.92761     -1.14692      7.53225        -0.000204      0.009913      0.009991
      1.92869     -0.57842      4.84682        -0.206327     -0.622411     -0.059991
     -2.09107      1.05388     12.22896        -0.011894     -0.037646      0.049074
     -5.85310     -1.32899      7.24009        -0.001696     -0.008239     -0.001759
     -1.74775      5.95658      7.16617         0.028674      0.016067     -0.046532
      3.38146      1.19299      3.40112        -0.034215     -0.099507      0.240259
      3.69301      0.89511      6.60232        -0.024537     -0.019656     -0.122231
      4.54176      3.39044      6.99024        -0.014524     -0.011956     -0.003451
     -4.60337     -1.83954      8.14778        -0.000395      0.006749     -0.007369
     -1.87303     -0.25008      8.20130        -0.005032     -0.015815     -0.001311
     -1.86740     -0.30506     11.36214         0.007712      0.003229     -0.008686
     -0.66227      5.02922      6.38353         0.038300     -0.044989     -0.047408
     -0.60869      1.96270      6.47303        -0.044837      0.019547      0.004391
     -0.57034      1.97000      3.34228        -0.069171      0.037600      0.010341
      0.72955     -1.93740      8.22335        -0.029283     -0.035931     -0.011495
      0.75615     -1.94210     11.43861        -0.007136      0.001583     -0.008014
      0.88402     -4.99630      8.30387         0.036689      0.007435      0.015387
      2.09043      0.23293      3.37987        -0.009684     -0.038207     -0.305250
      4.92925      1.87919      6.46461         0.018510      0.018555     -0.012494
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.63249681 eV

  ML energy  without entropy=     -319.63249681  ML energy(sigma->0) =     -319.63249681

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.28552601 E(eV): -.31963250E+03


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




--------------------------------------- Ionic step      175  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.07533   -13.85784   -12.81424     1.12541    -0.56743    -0.21671
  in kB     -28.02862   -27.59551   -25.51737     2.24106    -1.12993    -0.43153
  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.   -28.029     -27.595     -25.517       2.241      -1.130      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12518      0.23042      6.52283         0.005625      0.030223      0.309927
      0.31128     -4.22602      4.75548        -0.124466     -0.427751     -0.159708
      1.31011     -2.13432      4.81102         0.650085      1.586512      0.041810
      0.28250     -1.98217      5.15624         0.088256      0.021079     -0.012413
      1.43743     -2.41924      3.76749         0.010841      0.062895      0.077397
      1.95777     -2.64046      5.52534         0.002550      0.098663     -0.044374
     -5.02649     -1.76530      9.71709        -0.005905     -0.004281     -0.002474
     -4.20346     -3.37942      7.78940         0.009215     -0.010352      0.005973
     -3.33628     -0.86849      7.87054         0.014034     -0.034351     -0.016012
     -1.75364      0.12784      9.79157         0.038152     -0.058563     -0.001101
     -1.74428      1.34372      2.42577        -0.004635     -0.017322     -0.001348
     -1.71351      1.11875      7.34253         0.046156     -0.046563     -0.039052
     -1.04150      1.89668      4.89509         0.007797      0.003283      0.000781
     -0.78478      3.52129      6.96719         0.030815     -0.000507     -0.002671
     -0.73844     -1.33774      7.78520         0.011468      0.006840     -0.000142
     -0.52680     -1.04483     11.90056        -0.003682     -0.005889      0.002007
     -4.51281      1.89949      9.65284        -0.428282     -0.301049      0.031914
      0.72414     -3.49453      7.69769        -0.020492     -0.015681      0.084994
      0.84498      5.57140      6.65916        -0.010844      0.013606      0.006064
      0.77389      1.09762      3.08664         0.003997     -0.036937      0.144716
      0.88087     -1.86689      9.83214         0.006905      0.006144     -0.004160
      0.88097      1.42340      6.68262         0.012077     -0.037444     -0.125493
      1.47703     -4.92179      9.80490        -0.011253     -0.019473      0.010403
      1.92761     -1.14691      7.53225        -0.000181      0.009868      0.010221
      1.92858     -0.57875      4.84679        -0.205691     -0.620471     -0.060312
     -2.09108      1.05386     12.22898        -0.011955     -0.037827      0.049253
     -5.85310     -1.32900      7.24009        -0.001703     -0.008267     -0.001764
     -1.74774      5.95658      7.16614         0.028788      0.016103     -0.046975
      3.38144      1.19294      3.40125        -0.034112     -0.099733      0.241034
      3.69300      0.89510      6.60225        -0.024499     -0.019658     -0.122637
      4.54176      3.39044      6.99024        -0.014592     -0.011987     -0.003468
     -4.60337     -1.83954      8.14778        -0.000406      0.006721     -0.007422
     -1.87303     -0.25008      8.20130        -0.005005     -0.015995     -0.001348
     -1.86740     -0.30506     11.36213         0.007784      0.003148     -0.008672
     -0.66225      5.02921      6.38351         0.038515     -0.045213     -0.047642
     -0.60871      1.96271      6.47303        -0.044912      0.019571      0.004307
     -0.57036      1.97001      3.34228        -0.069409      0.037695      0.010414
      0.72954     -1.93741      8.22335        -0.029422     -0.036069     -0.011468
      0.75615     -1.94210     11.43860        -0.007167      0.001560     -0.008056
      0.88403     -4.99630      8.30388         0.036711      0.007285      0.015610
      2.09043      0.23291      3.37978        -0.009680     -0.038379     -0.305538
      4.92926      1.87919      6.46460         0.018523      0.018566     -0.012575
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.63530902 eV

  ML energy  without entropy=     -319.63530902  ML energy(sigma->0) =     -319.63530902

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.28695191 E(eV): -.31963531E+03


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




--------------------------------------- Ionic step      176  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.07423   -13.85369   -12.81062     1.12338    -0.56563    -0.21675
  in kB     -28.02643   -27.58725   -25.51016     2.23701    -1.12636    -0.43162
  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.   -28.026     -27.587     -25.510       2.237      -1.126      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12518      0.23043      6.52293         0.005660      0.030196      0.310459
      0.31119     -4.22632      4.75537        -0.125075     -0.427295     -0.160342
      1.31056     -2.13321      4.81105         0.649304      1.584647      0.041875
      0.28274     -1.98212      5.15621         0.088657      0.021609     -0.012370
      1.43746     -2.41907      3.76770         0.010941      0.063366      0.077599
      1.95778     -2.64018      5.52521         0.002704      0.099228     -0.044431
     -5.02649     -1.76530      9.71709        -0.005913     -0.004274     -0.002523
     -4.20346     -3.37942      7.78941         0.009257     -0.010374      0.005984
     -3.33627     -0.86851      7.87053         0.014077     -0.034443     -0.016052
     -1.75362      0.12781      9.79157         0.038364     -0.058860     -0.001113
     -1.74428      1.34371      2.42577        -0.004667     -0.017400     -0.001348
     -1.71348      1.11873      7.34251         0.046316     -0.046775     -0.039179
     -1.04149      1.89668      4.89509         0.007737      0.003343      0.000788
     -0.78477      3.52129      6.96719         0.030977     -0.000549     -0.002678
     -0.73843     -1.33774      7.78520         0.011524      0.006832     -0.000182
     -0.52680     -1.04483     11.90056        -0.003679     -0.005929      0.002030
     -4.51303      1.89933      9.65286        -0.428604     -0.301091      0.032062
      0.72413     -3.49454      7.69773        -0.020626     -0.015781      0.085334
      0.84498      5.57141      6.65917        -0.010873      0.013677      0.006075
      0.77389      1.09760      3.08671         0.003884     -0.036929      0.145153
      0.88087     -1.86688      9.83213         0.006933      0.006183     -0.004167
      0.88098      1.42338      6.68255         0.012035     -0.037463     -0.125928
      1.47703     -4.92180      9.80491        -0.011212     -0.019537      0.010463
      1.92761     -1.14691      7.53226        -0.000157      0.009821      0.010454
      1.92848     -0.57907      4.84676        -0.205017     -0.618431     -0.060630
     -2.09108      1.05384     12.22901        -0.012016     -0.038008      0.049431
     -5.85310     -1.32900      7.24009        -0.001710     -0.008294     -0.001769
     -1.74772      5.95659      7.16612         0.028900      0.016138     -0.047421
      3.38142      1.19289      3.40138        -0.034003     -0.099953      0.241799
      3.69298      0.89509      6.60219        -0.024457     -0.019657     -0.123037
      4.54175      3.39043      6.99024        -0.014658     -0.012017     -0.003486
     -4.60337     -1.83954      8.14777        -0.000416      0.006692     -0.007476
     -1.87303     -0.25009      8.20130        -0.004976     -0.016175     -0.001385
     -1.86739     -0.30506     11.36213         0.007856      0.003067     -0.008656
     -0.66224      5.02920      6.38350         0.038731     -0.045435     -0.047875
     -0.60872      1.96271      6.47303        -0.044983      0.019594      0.004222
     -0.57038      1.97002      3.34228        -0.069643      0.037788      0.010488
      0.72953     -1.93743      8.22335        -0.029561     -0.036207     -0.011439
      0.75615     -1.94210     11.43860        -0.007199      0.001536     -0.008098
      0.88404     -4.99630      8.30388         0.036729      0.007131      0.015834
      2.09043      0.23290      3.37969        -0.009674     -0.038545     -0.305807
      4.92926      1.87920      6.46460         0.018534      0.018575     -0.012656
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.63811694 eV

  ML energy  without entropy=     -319.63811694  ML energy(sigma->0) =     -319.63811694

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.28837740 E(eV): -.31963812E+03


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




--------------------------------------- Ionic step      177  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.07310   -13.84940   -12.80697     1.12137    -0.56384    -0.21681
  in kB     -28.02417   -27.57870   -25.50288     2.23303    -1.12280    -0.43173
  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.   -28.024     -27.578     -25.503       2.233      -1.123      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12519      0.23044      6.52303         0.005695      0.030168      0.310975
      0.31111     -4.22661      4.75526        -0.125684     -0.426822     -0.160973
      1.31101     -2.13210      4.81108         0.648467      1.582638      0.041937
      0.28299     -1.98206      5.15617         0.089050      0.022142     -0.012324
      1.43749     -2.41889      3.76792         0.011043      0.063837      0.077792
      1.95779     -2.63991      5.52509         0.002863      0.099789     -0.044482
     -5.02649     -1.76530      9.71709        -0.005921     -0.004267     -0.002574
     -4.20345     -3.37943      7.78941         0.009298     -0.010394      0.005996
     -3.33627     -0.86853      7.87052         0.014118     -0.034534     -0.016092
     -1.75360      0.12778      9.79157         0.038576     -0.059155     -0.001126
     -1.74429      1.34370      2.42577        -0.004699     -0.017477     -0.001347
     -1.71346      1.11870      7.34249         0.046475     -0.046986     -0.039305
     -1.04149      1.89669      4.89509         0.007675      0.003404      0.000796
     -0.78475      3.52129      6.96719         0.031139     -0.000591     -0.002685
     -0.73843     -1.33773      7.78520         0.011581      0.006824     -0.000223
     -0.52681     -1.04483     11.90056        -0.003676     -0.005969      0.002053
     -4.51326      1.89917      9.65288        -0.428911     -0.301123      0.032210
      0.72412     -3.49455      7.69778        -0.020760     -0.015881      0.085670
      0.84497      5.57141      6.65917        -0.010901      0.013748      0.006086
      0.77389      1.09758      3.08679         0.003768     -0.036919      0.145583
      0.88088     -1.86688      9.83213         0.006962      0.006222     -0.004174
      0.88098      1.42336      6.68249         0.011991     -0.037479     -0.126358
      1.47702     -4.92181      9.80491        -0.011168     -0.019601      0.010524
      1.92761     -1.14690      7.53226        -0.000134      0.009773      0.010690
      1.92837     -0.57940      4.84673        -0.204306     -0.616288     -0.060945
     -2.09109      1.05382     12.22903        -0.012077     -0.038189      0.049608
     -5.85310     -1.32900      7.24009        -0.001718     -0.008322     -0.001774
     -1.74770      5.95660      7.16609         0.029012      0.016173     -0.047870
      3.38140      1.19284      3.40150        -0.033888     -0.100166      0.242554
      3.69297      0.89508      6.60212        -0.024412     -0.019655     -0.123432
      4.54174      3.39042      6.99023        -0.014724     -0.012047     -0.003502
     -4.60337     -1.83953      8.14777        -0.000427      0.006663     -0.007529
     -1.87303     -0.25009      8.20130        -0.004947     -0.016355     -0.001422
     -1.86739     -0.30506     11.36213         0.007928      0.002985     -0.008639
     -0.66223      5.02918      6.38348         0.038946     -0.045656     -0.048107
     -0.60873      1.96272      6.47303        -0.045051      0.019615      0.004135
     -0.57040      1.97004      3.34229        -0.069875      0.037879      0.010562
      0.72953     -1.93744      8.22334        -0.029700     -0.036344     -0.011407
      0.75614     -1.94210     11.43860        -0.007230      0.001512     -0.008140
      0.88405     -4.99629      8.30389         0.036743      0.006975      0.016059
      2.09042      0.23289      3.37960        -0.009665     -0.038706     -0.306057
      4.92927      1.87920      6.46460         0.018544      0.018583     -0.012737
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.64092039 eV

  ML energy  without entropy=     -319.64092039  ML energy(sigma->0) =     -319.64092039

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.28980252 E(eV): -.31964092E+03


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




--------------------------------------- Ionic step      178  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.07193   -13.84495   -12.80328     1.11940    -0.56207    -0.21687
  in kB     -28.02183   -27.56985   -25.49555     2.22910    -1.11926    -0.43185
  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.   -28.022     -27.569     -25.496       2.229      -1.119      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12519      0.23045      6.52312         0.005732      0.030142      0.311473
      0.31102     -4.22691      4.75514        -0.126294     -0.426333     -0.161600
      1.31147     -2.13100      4.81111         0.647574      1.580485      0.041997
      0.28324     -1.98200      5.15614         0.089434      0.022681     -0.012274
      1.43752     -2.41871      3.76814         0.011145      0.064305      0.077975
      1.95780     -2.63963      5.52497         0.003028      0.100346     -0.044527
     -5.02649     -1.76531      9.71709        -0.005929     -0.004261     -0.002625
     -4.20345     -3.37943      7.78941         0.009339     -0.010413      0.006007
     -3.33626     -0.86855      7.87052         0.014160     -0.034624     -0.016131
     -1.75358      0.12775      9.79157         0.038788     -0.059450     -0.001139
     -1.74429      1.34369      2.42577        -0.004732     -0.017554     -0.001346
     -1.71343      1.11868      7.34247         0.046632     -0.047196     -0.039429
     -1.04148      1.89669      4.89510         0.007611      0.003465      0.000803
     -0.78473      3.52129      6.96719         0.031301     -0.000633     -0.002692
     -0.73842     -1.33773      7.78520         0.011637      0.006815     -0.000264
     -0.52681     -1.04484     11.90056        -0.003672     -0.006010      0.002076
     -4.51348      1.89901      9.65290        -0.429205     -0.301146      0.032356
      0.72411     -3.49456      7.69782        -0.020894     -0.015980      0.086003
      0.84497      5.57142      6.65917        -0.010928      0.013817      0.006097
      0.77390      1.09756      3.08686         0.003649     -0.036905      0.146006
      0.88088     -1.86688      9.83213         0.006990      0.006262     -0.004180
      0.88099      1.42334      6.68242         0.011945     -0.037492     -0.126783
      1.47702     -4.92182      9.80492        -0.011122     -0.019663      0.010584
      1.92761     -1.14690      7.53227        -0.000109      0.009724      0.010928
      1.92826     -0.57972      4.84669        -0.203558     -0.614045     -0.061258
     -2.09110      1.05380     12.22906        -0.012136     -0.038368      0.049782
     -5.85310     -1.32901      7.24009        -0.001725     -0.008349     -0.001780
     -1.74769      5.95661      7.16607         0.029122      0.016207     -0.048321
      3.38139      1.19279      3.40163        -0.033768     -0.100374      0.243299
      3.69296      0.89507      6.60206        -0.024363     -0.019650     -0.123821
      4.54173      3.39042      6.99023        -0.014790     -0.012075     -0.003519
     -4.60337     -1.83953      8.14777        -0.000438      0.006632     -0.007583
     -1.87304     -0.25010      8.20130        -0.004918     -0.016536     -0.001460
     -1.86739     -0.30506     11.36213         0.008000      0.002902     -0.008622
     -0.66222      5.02917      6.38347         0.039161     -0.045876     -0.048339
     -0.60875      1.96272      6.47304        -0.045117      0.019635      0.004047
     -0.57042      1.97005      3.34229        -0.070103      0.037966      0.010636
      0.72952     -1.93745      8.22334        -0.029838     -0.036480     -0.011373
      0.75614     -1.94210     11.43860        -0.007261      0.001487     -0.008182
      0.88406     -4.99629      8.30389         0.036754      0.006815      0.016287
      2.09042      0.23288      3.37951        -0.009654     -0.038862     -0.306288
      4.92927      1.87921      6.46459         0.018552      0.018589     -0.012819
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.64371915 eV

  ML energy  without entropy=     -319.64371915  ML energy(sigma->0) =     -319.64371915

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.29122728 E(eV): -.31964372E+03


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




--------------------------------------- Ionic step      179  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.07072   -13.84036   -12.79957     1.11746    -0.56030    -0.21693
  in kB     -28.01943   -27.56071   -25.48815     2.22524    -1.11574    -0.43198
  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.   -28.019     -27.560     -25.488       2.225      -1.116      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12519      0.23046      6.52322         0.005769      0.030115      0.311955
      0.31093     -4.22721      4.75503        -0.126905     -0.425826     -0.162224
      1.31192     -2.12990      4.81114         0.646624      1.578189      0.042054
      0.28349     -1.98193      5.15610         0.089811      0.023223     -0.012222
      1.43756     -2.41853      3.76835         0.011249      0.064772      0.078149
      1.95780     -2.63935      5.52484         0.003199      0.100899     -0.044566
     -5.02650     -1.76531      9.71709        -0.005936     -0.004255     -0.002678
     -4.20344     -3.37944      7.78942         0.009380     -0.010432      0.006018
     -3.33625     -0.86857      7.87051         0.014201     -0.034713     -0.016170
     -1.75356      0.12771      9.79157         0.038999     -0.059743     -0.001152
     -1.74429      1.34368      2.42577        -0.004765     -0.017631     -0.001345
     -1.71341      1.11865      7.34244         0.046786     -0.047405     -0.039552
     -1.04148      1.89669      4.89510         0.007546      0.003528      0.000811
     -0.78472      3.52129      6.96718         0.031462     -0.000676     -0.002698
     -0.73841     -1.33772      7.78520         0.011693      0.006805     -0.000305
     -0.52681     -1.04484     11.90056        -0.003668     -0.006050      0.002100
     -4.51371      1.89886      9.65291        -0.429484     -0.301159      0.032503
      0.72410     -3.49457      7.69787        -0.021027     -0.016079      0.086333
      0.84496      5.57143      6.65918        -0.010954      0.013887      0.006107
      0.77390      1.09754      3.08694         0.003527     -0.036888      0.146422
      0.88088     -1.86687      9.83213         0.007019      0.006301     -0.004186
      0.88100      1.42332      6.68236         0.011897     -0.037501     -0.127202
      1.47701     -4.92183      9.80492        -0.011074     -0.019724      0.010644
      1.92761     -1.14689      7.53227        -0.000084      0.009674      0.011170
      1.92816     -0.58004      4.84666        -0.202773     -0.611698     -0.061568
     -2.09110      1.05378     12.22909        -0.012196     -0.038547      0.049955
     -5.85310     -1.32901      7.24008        -0.001732     -0.008376     -0.001785
     -1.74767      5.95662      7.16604         0.029231      0.016242     -0.048775
      3.38137      1.19273      3.40176        -0.033642     -0.100575      0.244035
      3.69294      0.89506      6.60200        -0.024311     -0.019644     -0.124204
      4.54173      3.39041      6.99023        -0.014856     -0.012103     -0.003536
     -4.60337     -1.83953      8.14777        -0.000449      0.006601     -0.007637
     -1.87304     -0.25010      8.20129        -0.004887     -0.016718     -0.001498
     -1.86739     -0.30506     11.36212         0.008071      0.002819     -0.008603
     -0.66221      5.02916      6.38345         0.039376     -0.046094     -0.048570
     -0.60876      1.96273      6.47304        -0.045179      0.019652      0.003956
     -0.57044      1.97006      3.34229        -0.070328      0.038052      0.010710
      0.72951     -1.93746      8.22334        -0.029975     -0.036616     -0.011337
      0.75614     -1.94210     11.43859        -0.007292      0.001461     -0.008223
      0.88407     -4.99629      8.30390         0.036761      0.006652      0.016515
      2.09042      0.23287      3.37942        -0.009641     -0.039013     -0.306501
      4.92928      1.87921      6.46459         0.018559      0.018593     -0.012900
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.64651304 eV

  ML energy  without entropy=     -319.64651304  ML energy(sigma->0) =     -319.64651304

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.29265171 E(eV): -.31964651E+03


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




--------------------------------------- Ionic step      180  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.06948   -13.83562   -12.79582     1.11556    -0.55854    -0.21701
  in kB     -28.01695   -27.55127   -25.48069     2.22144    -1.11223    -0.43213
  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.   -28.017     -27.551     -25.481       2.222      -1.112      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12519      0.23047      6.52332         0.005807      0.030090      0.312421
      0.31084     -4.22751      4.75492        -0.127516     -0.425302     -0.162846
      1.31237     -2.12879      4.81117         0.645618      1.575747      0.042110
      0.28374     -1.98187      5.15607         0.090179      0.023770     -0.012166
      1.43759     -2.41835      3.76857         0.011354      0.065237      0.078314
      1.95781     -2.63907      5.52472         0.003375      0.101449     -0.044598
     -5.02650     -1.76531      9.71709        -0.005943     -0.004249     -0.002731
     -4.20344     -3.37944      7.78942         0.009420     -0.010450      0.006028
     -3.33624     -0.86858      7.87050         0.014242     -0.034801     -0.016208
     -1.75354      0.12768      9.79157         0.039209     -0.060035     -0.001165
     -1.74429      1.34368      2.42577        -0.004798     -0.017707     -0.001344
     -1.71339      1.11863      7.34242         0.046939     -0.047613     -0.039674
     -1.04148      1.89669      4.89510         0.007478      0.003591      0.000819
     -0.78470      3.52129      6.96718         0.031623     -0.000719     -0.002705
     -0.73841     -1.33772      7.78520         0.011748      0.006796     -0.000347
     -0.52681     -1.04484     11.90056        -0.003664     -0.006091      0.002124
     -4.51393      1.89870      9.65293        -0.429749     -0.301163      0.032648
      0.72409     -3.49458      7.69791        -0.021160     -0.016177      0.086660
      0.84496      5.57144      6.65918        -0.010979      0.013955      0.006116
      0.77390      1.09752      3.08702         0.003403     -0.036868      0.146831
      0.88089     -1.86687      9.83213         0.007047      0.006340     -0.004191
      0.88100      1.42330      6.68229         0.011847     -0.037507     -0.127615
      1.47700     -4.92184      9.80493        -0.011024     -0.019785      0.010704
      1.92761     -1.14689      7.53228        -0.000059      0.009622      0.011414
      1.92805     -0.58036      4.84663        -0.201949     -0.609248     -0.061875
     -2.09111      1.05376     12.22911        -0.012255     -0.038725      0.050126
     -5.85310     -1.32902      7.24008        -0.001740     -0.008403     -0.001790
     -1.74766      5.95663      7.16602         0.029339      0.016276     -0.049231
      3.38135      1.19268      3.40188        -0.033511     -0.100769      0.244761
      3.69293      0.89505      6.60193        -0.024256     -0.019635     -0.124582
      4.54172      3.39040      6.99023        -0.014921     -0.012130     -0.003553
     -4.60337     -1.83953      8.14776        -0.000460      0.006568     -0.007691
     -1.87304     -0.25011      8.20129        -0.004856     -0.016900     -0.001536
     -1.86738     -0.30506     11.36212         0.008143      0.002735     -0.008584
     -0.66220      5.02914      6.38344         0.039590     -0.046311     -0.048800
     -0.60877      1.96274      6.47304        -0.045238      0.019668      0.003864
     -0.57046      1.97007      3.34230        -0.070549      0.038135      0.010785
      0.72950     -1.93747      8.22333        -0.030113     -0.036750     -0.011299
      0.75614     -1.94210     11.43859        -0.007323      0.001436     -0.008264
      0.88409     -4.99629      8.30390         0.036765      0.006486      0.016746
      2.09042      0.23286      3.37933        -0.009626     -0.039159     -0.306693
      4.92929      1.87922      6.46459         0.018564      0.018596     -0.012982
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.64930186 eV

  ML energy  without entropy=     -319.64930186  ML energy(sigma->0) =     -319.64930186

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.29407585 E(eV): -.31964930E+03


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




--------------------------------------- Ionic step      181  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.06819   -13.83073   -12.79204     1.11368    -0.55679    -0.21708
  in kB     -28.01440   -27.54153   -25.47316     2.21770    -1.10874    -0.43229
  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.   -28.014     -27.541     -25.473       2.218      -1.109      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12519      0.23048      6.52341         0.005847      0.030065      0.312869
      0.31075     -4.22780      4.75481        -0.128126     -0.424760     -0.163464
      1.31282     -2.12769      4.81120         0.644556      1.573161      0.042163
      0.28399     -1.98180      5.15604         0.090539      0.024320     -0.012108
      1.43762     -2.41817      3.76879         0.011460      0.065700      0.078470
      1.95782     -2.63878      5.52459         0.003558      0.101995     -0.044623
     -5.02650     -1.76531      9.71708        -0.005951     -0.004243     -0.002784
     -4.20343     -3.37945      7.78942         0.009460     -0.010467      0.006038
     -3.33624     -0.86860      7.87049         0.014283     -0.034888     -0.016246
     -1.75352      0.12765      9.79157         0.039418     -0.060325     -0.001178
     -1.74430      1.34367      2.42577        -0.004831     -0.017782     -0.001342
     -1.71336      1.11861      7.34240         0.047090     -0.047820     -0.039794
     -1.04147      1.89669      4.89510         0.007408      0.003654      0.000826
     -0.78469      3.52129      6.96718         0.031784     -0.000762     -0.002710
     -0.73840     -1.33772      7.78520         0.011804      0.006785     -0.000390
     -0.52681     -1.04485     11.90056        -0.003659     -0.006131      0.002148
     -4.51416      1.89854      9.65295        -0.430000     -0.301157      0.032793
      0.72407     -3.49458      7.69796        -0.021293     -0.016275      0.086983
      0.84495      5.57144      6.65918        -0.011004      0.014023      0.006126
      0.77390      1.09750      3.08709         0.003276     -0.036845      0.147232
      0.88089     -1.86687      9.83212         0.007075      0.006380     -0.004195
      0.88101      1.42328      6.68222         0.011795     -0.037509     -0.128023
      1.47700     -4.92185      9.80493        -0.010971     -0.019844      0.010764
      1.92761     -1.14688      7.53228        -0.000034      0.009568      0.011662
      1.92794     -0.58068      4.84660        -0.201088     -0.606695     -0.062179
     -2.09112      1.05374     12.22914        -0.012314     -0.038902      0.050295
     -5.85310     -1.32902      7.24008        -0.001747     -0.008430     -0.001796
     -1.74764      5.95664      7.16599         0.029445      0.016310     -0.049690
      3.38133      1.19263      3.40201        -0.033374     -0.100957      0.245477
      3.69292      0.89504      6.60186        -0.024198     -0.019625     -0.124953
      4.54171      3.39040      6.99023        -0.014986     -0.012155     -0.003569
     -4.60337     -1.83953      8.14776        -0.000471      0.006535     -0.007746
     -1.87304     -0.25011      8.20129        -0.004825     -0.017083     -0.001575
     -1.86738     -0.30506     11.36212         0.008214      0.002650     -0.008564
     -0.66219      5.02913      6.38343         0.039804     -0.046526     -0.049030
     -0.60879      1.96274      6.47304        -0.045294      0.019682      0.003771
     -0.57048      1.97008      3.34230        -0.070767      0.038215      0.010860
      0.72949     -1.93748      8.22333        -0.030250     -0.036884     -0.011258
      0.75614     -1.94210     11.43859        -0.007354      0.001409     -0.008306
      0.88410     -4.99629      8.30391         0.036764      0.006317      0.016978
      2.09041      0.23285      3.37924        -0.009608     -0.039300     -0.306867
      4.92929      1.87923      6.46458         0.018567      0.018597     -0.013064
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.65208542 eV

  ML energy  without entropy=     -319.65208542  ML energy(sigma->0) =     -319.65208542

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.29549971 E(eV): -.31965209E+03


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




--------------------------------------- Ionic step      182  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.06687   -13.82569   -12.78823     1.11183    -0.55504    -0.21717
  in kB     -28.01177   -27.53149   -25.46557     2.21403    -1.10527    -0.43246
  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.   -28.012     -27.531     -25.466       2.214      -1.105      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12519      0.23049      6.52351         0.005887      0.030041      0.313300
      0.31066     -4.22810      4.75469        -0.128738     -0.424201     -0.164080
      1.31327     -2.12659      4.81122         0.643437      1.570430      0.042214
      0.28424     -1.98173      5.15600         0.090890      0.024875     -0.012046
      1.43765     -2.41799      3.76901         0.011567      0.066160      0.078615
      1.95783     -2.63850      5.52447         0.003745      0.102536     -0.044642
     -5.02651     -1.76532      9.71708        -0.005957     -0.004238     -0.002839
     -4.20343     -3.37946      7.78943         0.009498     -0.010483      0.006048
     -3.33623     -0.86862      7.87048         0.014323     -0.034974     -0.016283
     -1.75350      0.12762      9.79157         0.039627     -0.060614     -0.001191
     -1.74430      1.34366      2.42577        -0.004864     -0.017857     -0.001341
     -1.71334      1.11858      7.34238         0.047239     -0.048026     -0.039912
     -1.04147      1.89670      4.89510         0.007336      0.003719      0.000834
     -0.78467      3.52129      6.96718         0.031945     -0.000805     -0.002716
     -0.73839     -1.33771      7.78520         0.011859      0.006774     -0.000432
     -0.52682     -1.04485     11.90057        -0.003654     -0.006172      0.002172
     -4.51438      1.89838      9.65296        -0.430237     -0.301142      0.032938
      0.72406     -3.49459      7.69800        -0.021426     -0.016373      0.087302
      0.84494      5.57145      6.65919        -0.011028      0.014091      0.006135
      0.77390      1.09748      3.08717         0.003147     -0.036819      0.147627
      0.88089     -1.86686      9.83212         0.007102      0.006419     -0.004199
      0.88102      1.42326      6.68216         0.011740     -0.037508     -0.128425
      1.47699     -4.92186      9.80494        -0.010916     -0.019902      0.010824
      1.92761     -1.14688      7.53229        -0.000008      0.009513      0.011912
      1.92784     -0.58100      4.84656        -0.200189     -0.604037     -0.062479
     -2.09112      1.05372     12.22917        -0.012372     -0.039079      0.050462
     -5.85310     -1.32903      7.24008        -0.001755     -0.008456     -0.001801
     -1.74763      5.95664      7.16597         0.029550      0.016343     -0.050151
      3.38132      1.19258      3.40214        -0.033232     -0.101138      0.246182
      3.69291      0.89503      6.60180        -0.024136     -0.019612     -0.125318
      4.54170      3.39039      6.99022        -0.015050     -0.012181     -0.003585
     -4.60337     -1.83952      8.14776        -0.000482      0.006501     -0.007801
     -1.87304     -0.25012      8.20129        -0.004792     -0.017266     -0.001614
     -1.86738     -0.30506     11.36212         0.008285      0.002564     -0.008543
     -0.66217      5.02912      6.38341         0.040018     -0.046739     -0.049259
     -0.60880      1.96275      6.47304        -0.045347      0.019694      0.003676
     -0.57050      1.97009      3.34230        -0.070981      0.038292      0.010935
      0.72948     -1.93749      8.22333        -0.030386     -0.037016     -0.011215
      0.75613     -1.94210     11.43859        -0.007385      0.001382     -0.008346
      0.88411     -4.99628      8.30391         0.036759      0.006145      0.017212
      2.09041      0.23283      3.37914        -0.009588     -0.039437     -0.307021
      4.92930      1.87923      6.46458         0.018569      0.018597     -0.013146
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.65486351 eV

  ML energy  without entropy=     -319.65486351  ML energy(sigma->0) =     -319.65486351

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.29692332 E(eV): -.31965486E+03


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




--------------------------------------- Ionic step      183  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.06547   -13.82049   -12.78439     1.11001    -0.55331    -0.21725
  in kB     -28.00897   -27.52114   -25.45791     2.21039    -1.10182    -0.43262
  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.   -28.009     -27.521     -25.458       2.211      -1.102      -0.433
  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)
 -----------------------------------------------------------------------------------
      2.12520      0.23050      6.52361         0.005928      0.030018      0.313714
      0.31057     -4.22840      4.75458        -0.129344     -0.423627     -0.164692
      1.31372     -2.12549      4.81125         0.642261      1.567554      0.042263
      0.28450     -1.98167      5.15597         0.091232      0.025433     -0.011981
      1.43768     -2.41780      3.76923         0.011676      0.066619      0.078751
      1.95784     -2.63821      5.52434         0.003939      0.103073     -0.044655
     -5.02651     -1.76532      9.71708        -0.005964     -0.004233     -0.002895
     -4.20343     -3.37946      7.78943         0.009537     -0.010499      0.006057
     -3.33622     -0.86864      7.87047         0.014363     -0.035059     -0.016320
     -1.75348      0.12759      9.79157         0.039835     -0.060902     -0.001205
     -1.74430      1.34365      2.42577        -0.004898     -0.017932     -0.001338
     -1.71331      1.11856      7.34236         0.047386     -0.048232     -0.040029
     -1.04146      1.89670      4.89510         0.007261      0.003784      0.000843
     -0.78465      3.52128      6.96718         0.032106     -0.000849     -0.002722
     -0.73839     -1.33771      7.78520         0.011914      0.006763     -0.000476
     -0.52682     -1.04485     11.90057        -0.003649     -0.006213      0.002196
     -4.51461      1.89822      9.65298        -0.430460     -0.301118      0.033081
      0.72405     -3.49460      7.69805        -0.021559     -0.016470      0.087619
      0.84494      5.57146      6.65919        -0.011050      0.014158      0.006143
      0.77391      1.09746      3.08725         0.003014     -0.036789      0.148014
      0.88090     -1.86686      9.83212         0.007130      0.006459     -0.004203
      0.88102      1.42325      6.68209         0.011683     -0.037503     -0.128822
      1.47699     -4.92187      9.80495        -0.010858     -0.019959      0.010884
      1.92761     -1.14687      7.53230         0.000018      0.009457      0.012165
      1.92773     -0.58132      4.84653        -0.199251     -0.601275     -0.062776
     -2.09113      1.05370     12.22919        -0.012429     -0.039255      0.050627
     -5.85311     -1.32903      7.24008        -0.001762     -0.008483     -0.001806
     -1.74761      5.95665      7.16594         0.029653      0.016376     -0.050615
      3.38130      1.19252      3.40227        -0.033084     -0.101313      0.246878
      3.69289      0.89502      6.60173        -0.024070     -0.019597     -0.125678
      4.54169      3.39039      6.99022        -0.015114     -0.012205     -0.003602
     -4.60337     -1.83952      8.14776        -0.000493      0.006466     -0.007856
     -1.87304     -0.25012      8.20129        -0.004759     -0.017450     -0.001654
     -1.86738     -0.30506     11.36211         0.008355      0.002477     -0.008521
     -0.66216      5.02910      6.38340         0.040232     -0.046952     -0.049487
     -0.60881      1.96275      6.47304        -0.045397      0.019705      0.003579
     -0.57052      1.97010      3.34231        -0.071192      0.038367      0.011011
      0.72947     -1.93750      8.22332        -0.030528     -0.037146     -0.011171
      0.75613     -1.94210     11.43858        -0.007415      0.001354     -0.008387
      0.88412     -4.99628      8.30392         0.036751      0.005970      0.017447
      2.09041      0.23282      3.37905        -0.009566     -0.039568     -0.307156
      4.92930      1.87924      6.46457         0.018570      0.018595     -0.013228
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.65763595 eV

  ML energy  without entropy=     -319.65763595  ML energy(sigma->0) =     -319.65763595

      MLFF:  cpu time      0.0099: real time      0.0152
     LOOP+:  cpu time      0.0099: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.29834671 E(eV): -.31965764E+03


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




--------------------------------------- Ionic step      184  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.06407   -13.81514   -12.78051     1.10823    -0.55158    -0.21735
  in kB     -28.00619   -27.51049   -25.45019     2.20685    -1.09838    -0.43282
  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.   -28.006     -27.510     -25.450       2.207      -1.098      -0.433
  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)
 -----------------------------------------------------------------------------------
      2.12520      0.23051      6.52370         0.005971      0.029996      0.314111
      0.31048     -4.22869      4.75446        -0.129956     -0.423034     -0.165301
      1.31417     -2.12439      4.81128         0.641029      1.564532      0.042310
      0.28475     -1.98160      5.15593         0.091565      0.025996     -0.011913
      1.43771     -2.41762      3.76945         0.011785      0.067075      0.078878
      1.95785     -2.63792      5.52422         0.004138      0.103605     -0.044660
     -5.02651     -1.76532      9.71708        -0.005970     -0.004228     -0.002951
     -4.20342     -3.37947      7.78943         0.009575     -0.010513      0.006066
     -3.33621     -0.86866      7.87047         0.014403     -0.035143     -0.016356
     -1.75346      0.12756      9.79157         0.040042     -0.061189     -0.001218
     -1.74430      1.34364      2.42577        -0.004932     -0.018006     -0.001336
     -1.71329      1.11853      7.34234         0.047531     -0.048436     -0.040144
     -1.04146      1.89670      4.89510         0.007185      0.003850      0.000851
     -0.78464      3.52128      6.96718         0.032266     -0.000892     -0.002727
     -0.73838     -1.33771      7.78520         0.011968      0.006751     -0.000520
     -0.52682     -1.04486     11.90057        -0.003644     -0.006254      0.002221
     -4.51484      1.89807      9.65300        -0.430669     -0.301084      0.033225
      0.72404     -3.49461      7.69810        -0.021691     -0.016566      0.087931
      0.84493      5.57147      6.65919        -0.011072      0.014224      0.006152
      0.77391      1.09744      3.08733         0.002879     -0.036757      0.148393
      0.88090     -1.86686      9.83212         0.007157      0.006498     -0.004206
      0.88103      1.42323      6.68202         0.011624     -0.037495     -0.129213
      1.47698     -4.92188      9.80495        -0.010799     -0.020015      0.010944
      1.92761     -1.14687      7.53230         0.000044      0.009400      0.012420
      1.92763     -0.58164      4.84650        -0.198274     -0.598409     -0.063070
     -2.09114      1.05368     12.22922        -0.012486     -0.039430      0.050791
     -5.85311     -1.32904      7.24008        -0.001770     -0.008509     -0.001812
     -1.74760      5.95666      7.16591         0.029755      0.016410     -0.051081
      3.38128      1.19247      3.40240        -0.032930     -0.101481      0.247563
      3.69288      0.89501      6.60167        -0.024001     -0.019581     -0.126031
      4.54169      3.39038      6.99022        -0.015178     -0.012228     -0.003618
     -4.60337     -1.83952      8.14775        -0.000505      0.006431     -0.007911
     -1.87304     -0.25013      8.20129        -0.004726     -0.017634     -0.001694
     -1.86737     -0.30506     11.36211         0.008426      0.002390     -0.008498
     -0.66215      5.02909      6.38338         0.040445     -0.047162     -0.049714
     -0.60883      1.96276      6.47304        -0.045444      0.019713      0.003480
     -0.57054      1.97012      3.34231        -0.071400      0.038439      0.011086
      0.72946     -1.93751      8.22332        -0.030663     -0.037277     -0.011123
      0.75613     -1.94210     11.43858        -0.007446      0.001326     -0.008428
      0.88413     -4.99628      8.30392         0.036739      0.005791      0.017685
      2.09040      0.23281      3.37896        -0.009542     -0.039694     -0.307272
      4.92931      1.87924      6.46457         0.018568      0.018591     -0.013311
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.66040253 eV

  ML energy  without entropy=     -319.66040253  ML energy(sigma->0) =     -319.66040253

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.29976990 E(eV): -.31966040E+03


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




--------------------------------------- Ionic step      185  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.06263   -13.80964   -12.77659     1.10649    -0.54986    -0.21746
  in kB     -28.00332   -27.49953   -25.44239     2.20338    -1.09495    -0.43303
  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.   -28.003     -27.499     -25.442       2.204      -1.095      -0.433
  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)
 -----------------------------------------------------------------------------------
      2.12520      0.23052      6.52380         0.006014      0.029974      0.314491
      0.31039     -4.22899      4.75435        -0.130568     -0.422424     -0.165908
      1.31462     -2.12330      4.81131         0.639740      1.561365      0.042355
      0.28501     -1.98152      5.15590         0.091889      0.026562     -0.011842
      1.43775     -2.41743      3.76967         0.011895      0.067528      0.078994
      1.95786     -2.63763      5.52409         0.004343      0.104133     -0.044659
     -5.02652     -1.76532      9.71708        -0.005976     -0.004224     -0.003008
     -4.20342     -3.37947      7.78944         0.009612     -0.010527      0.006074
     -3.33621     -0.86868      7.87046         0.014442     -0.035225     -0.016392
     -1.75344      0.12752      9.79157         0.040249     -0.061474     -0.001232
     -1.74431      1.34363      2.42577        -0.004966     -0.018079     -0.001333
     -1.71326      1.11850      7.34232         0.047674     -0.048640     -0.040257
     -1.04146      1.89670      4.89510         0.007106      0.003917      0.000859
     -0.78462      3.52128      6.96718         0.032426     -0.000936     -0.002732
     -0.73838     -1.33770      7.78520         0.012023      0.006738     -0.000564
     -0.52682     -1.04486     11.90057        -0.003638     -0.006295      0.002246
     -4.51506      1.89791      9.65302        -0.430865     -0.301041      0.033367
      0.72403     -3.49462      7.69814        -0.021823     -0.016663      0.088240
      0.84493      5.57147      6.65920        -0.011093      0.014289      0.006159
      0.77391      1.09743      3.08740         0.002740     -0.036721      0.148765
      0.88091     -1.86685      9.83211         0.007184      0.006538     -0.004208
      0.88103      1.42321      6.68195         0.011563     -0.037483     -0.129597
      1.47697     -4.92189      9.80496        -0.010736     -0.020070      0.011004
      1.92761     -1.14686      7.53231         0.000071      0.009340      0.012679
      1.92752     -0.58195      4.84647        -0.197258     -0.595437     -0.063361
     -2.09114      1.05365     12.22924        -0.012543     -0.039604      0.050952
     -5.85311     -1.32904      7.24008        -0.001777     -0.008535     -0.001818
     -1.74758      5.95667      7.16589         0.029856      0.016442     -0.051549
      3.38126      1.19242      3.40253        -0.032770     -0.101642      0.248239
      3.69287      0.89500      6.60160        -0.023929     -0.019562     -0.126378
      4.54168      3.39037      6.99022        -0.015241     -0.012250     -0.003634
     -4.60337     -1.83952      8.14775        -0.000516      0.006394     -0.007966
     -1.87305     -0.25013      8.20129        -0.004691     -0.017819     -0.001734
     -1.86737     -0.30505     11.36211         0.008496      0.002302     -0.008474
     -0.66214      5.02907      6.38337         0.040658     -0.047371     -0.049941
     -0.60884      1.96276      6.47304        -0.045488      0.019720      0.003380
     -0.57057      1.97013      3.34231        -0.071604      0.038508      0.011163
      0.72945     -1.93752      8.22332        -0.030798     -0.037406     -0.011073
      0.75613     -1.94210     11.43858        -0.007476      0.001297     -0.008468
      0.88414     -4.99628      8.30393         0.036722      0.005609      0.017923
      2.09040      0.23280      3.37887        -0.009516     -0.039815     -0.307368
      4.92931      1.87925      6.46457         0.018566      0.018586     -0.013394
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.66316307 eV

  ML energy  without entropy=     -319.66316307  ML energy(sigma->0) =     -319.66316307

      MLFF:  cpu time      0.0101: real time      0.0135
     LOOP+:  cpu time      0.0101: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.30119292 E(eV): -.31966316E+03


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




--------------------------------------- Ionic step      186  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.06115   -13.80397   -12.77264     1.10478    -0.54815    -0.21757
  in kB     -28.00037   -27.48825   -25.43453     2.19997    -1.09154    -0.43325
  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.   -28.000     -27.488     -25.434       2.200      -1.092      -0.433
  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)
 -----------------------------------------------------------------------------------
      2.12520      0.23053      6.52390         0.006059      0.029954      0.314854
      0.31030     -4.22929      4.75423        -0.131181     -0.421798     -0.166512
      1.31507     -2.12220      4.81134         0.638394      1.558051      0.042397
      0.28526     -1.98145      5.15587         0.092204      0.027131     -0.011768
      1.43778     -2.41724      3.76989         0.012007      0.067979      0.079101
      1.95788     -2.63734      5.52397         0.004554      0.104656     -0.044652
     -5.02652     -1.76532      9.71708        -0.005982     -0.004220     -0.003066
     -4.20341     -3.37948      7.78944         0.009649     -0.010540      0.006082
     -3.33620     -0.86869      7.87045         0.014481     -0.035307     -0.016427
     -1.75342      0.12749      9.79157         0.040455     -0.061758     -0.001246
     -1.74431      1.34362      2.42577        -0.005000     -0.018152     -0.001330
     -1.71324      1.11848      7.34230         0.047815     -0.048843     -0.040369
     -1.04145      1.89670      4.89510         0.007025      0.003985      0.000868
     -0.78460      3.52128      6.96717         0.032586     -0.000980     -0.002736
     -0.73837     -1.33770      7.78520         0.012077      0.006725     -0.000609
     -0.52682     -1.04486     11.90057        -0.003632     -0.006336      0.002271
     -4.51529      1.89775      9.65303        -0.431046     -0.300989      0.033509
      0.72402     -3.49463      7.69819        -0.021955     -0.016758      0.088546
      0.84492      5.57148      6.65920        -0.011113      0.014354      0.006167
      0.77391      1.09741      3.08748         0.002599     -0.036682      0.149130
      0.88091     -1.86685      9.83211         0.007211      0.006578     -0.004210
      0.88104      1.42319      6.68189         0.011500     -0.037468     -0.129976
      1.47697     -4.92190      9.80496        -0.010671     -0.020123      0.011064
      1.92761     -1.14686      7.53232         0.000098      0.009280      0.012940
      1.92742     -0.58227      4.84643        -0.196204     -0.592360     -0.063648
     -2.09115      1.05363     12.22927        -0.012599     -0.039777      0.051112
     -5.85311     -1.32904      7.24008        -0.001785     -0.008561     -0.001823
     -1.74757      5.95668      7.16586         0.029955      0.016475     -0.052020
      3.38125      1.19236      3.40266        -0.032605     -0.101797      0.248903
      3.69286      0.89499      6.60154        -0.023853     -0.019541     -0.126719
      4.54167      3.39037      6.99022        -0.015304     -0.012272     -0.003649
     -4.60337     -1.83952      8.14775        -0.000527      0.006356     -0.008022
     -1.87305     -0.25014      8.20129        -0.004656     -0.018004     -0.001775
     -1.86737     -0.30505     11.36211         0.008565      0.002214     -0.008449
     -0.66212      5.02906      6.38335         0.040871     -0.047578     -0.050167
     -0.60885      1.96277      6.47304        -0.045528      0.019724      0.003278
     -0.57059      1.97014      3.34231        -0.071804      0.038575      0.011239
      0.72944     -1.93754      8.22331        -0.030933     -0.037535     -0.011021
      0.75612     -1.94210     11.43858        -0.007506      0.001268     -0.008508
      0.88415     -4.99628      8.30393         0.036702      0.005424      0.018164
      2.09040      0.23279      3.37878        -0.009487     -0.039930     -0.307445
      4.92932      1.87925      6.46456         0.018561      0.018579     -0.013477
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.66591735 eV

  ML energy  without entropy=     -319.66591735  ML energy(sigma->0) =     -319.66591735

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.30261579 E(eV): -.31966592E+03


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




--------------------------------------- Ionic step      187  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.05963   -13.79815   -12.76866     1.10310    -0.54645    -0.21768
  in kB     -27.99734   -27.47665   -25.42659     2.19664    -1.08815    -0.43348
  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.   -27.997     -27.476     -25.427       2.197      -1.088      -0.433
  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)
 -----------------------------------------------------------------------------------
      2.12520      0.23053      6.52400         0.006105      0.029936      0.315199
      0.31021     -4.22958      4.75411        -0.131795     -0.421155     -0.167113
      1.31552     -2.12111      4.81137         0.636991      1.554591      0.042438
      0.28552     -1.98137      5.15583         0.092510      0.027704     -0.011690
      1.43781     -2.41705      3.77011         0.012119      0.068427      0.079197
      1.95789     -2.63705      5.52384         0.004770      0.105174     -0.044637
     -5.02652     -1.76533      9.71708        -0.005988     -0.004217     -0.003125
     -4.20340     -3.37948      7.78944         0.009685     -0.010551      0.006090
     -3.33619     -0.86871      7.87044         0.014520     -0.035387     -0.016462
     -1.75340      0.12746      9.79157         0.040660     -0.062041     -0.001260
     -1.74431      1.34361      2.42577        -0.005034     -0.018224     -0.001327
     -1.71321      1.11845      7.34228         0.047954     -0.049044     -0.040480
     -1.04145      1.89671      4.89510         0.006942      0.004053      0.000876
     -0.78458      3.52128      6.96717         0.032746     -0.001024     -0.002740
     -0.73836     -1.33770      7.78520         0.012131      0.006711     -0.000654
     -0.52682     -1.04487     11.90057        -0.003626     -0.006377      0.002296
     -4.51552      1.89759      9.65305        -0.431214     -0.300928      0.033650
      0.72401     -3.49464      7.69824        -0.022087     -0.016854      0.088847
      0.84492      5.57149      6.65920        -0.011132      0.014418      0.006173
      0.77391      1.09739      3.08756         0.002456     -0.036640      0.149487
      0.88091     -1.86685      9.83211         0.007238      0.006617     -0.004211
      0.88105      1.42317      6.68182         0.011434     -0.037449     -0.130349
      1.47696     -4.92191      9.80497        -0.010604     -0.020176      0.011124
      1.92761     -1.14685      7.53232         0.000125      0.009218      0.013204
      1.92731     -0.58258      4.84640        -0.195110     -0.589176     -0.063931
     -2.09116      1.05361     12.22930        -0.012655     -0.039950      0.051270
     -5.85311     -1.32905      7.24008        -0.001792     -0.008587     -0.001829
     -1.74755      5.95669      7.16583         0.030053      0.016508     -0.052493
      3.38123      1.19231      3.40279        -0.032434     -0.101945      0.249558
      3.69284      0.89498      6.60147        -0.023773     -0.019518     -0.127053
      4.54166      3.39036      6.99022        -0.015366     -0.012292     -0.003665
     -4.60337     -1.83952      8.14775        -0.000538      0.006318     -0.008078
     -1.87305     -0.25014      8.20129        -0.004620     -0.018190     -0.001816
     -1.86737     -0.30505     11.36210         0.008635      0.002124     -0.008422
     -0.66211      5.02904      6.38334         0.041084     -0.047784     -0.050393
     -0.60887      1.96278      6.47305        -0.045565      0.019727      0.003174
     -0.57061      1.97015      3.34232        -0.072000      0.038639      0.011316
      0.72944     -1.93755      8.22331        -0.031067     -0.037662     -0.010966
      0.75612     -1.94210     11.43857        -0.007536      0.001237     -0.008548
      0.88416     -4.99628      8.30394         0.036678      0.005236      0.018406
      2.09040      0.23277      3.37868        -0.009455     -0.040040     -0.307503
      4.92932      1.87926      6.46456         0.018555      0.018570     -0.013560
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.66866520 eV

  ML energy  without entropy=     -319.66866520  ML energy(sigma->0) =     -319.66866520

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.30403855 E(eV): -.31966867E+03


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




--------------------------------------- Ionic step      188  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.05806   -13.79217   -12.76464     1.10146    -0.54475    -0.21781
  in kB     -27.99422   -27.46474   -25.41858     2.19338    -1.08478    -0.43373
  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.   -27.994     -27.464     -25.419       2.194      -1.085      -0.434
  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)
 -----------------------------------------------------------------------------------
      2.12521      0.23054      6.52410         0.006152      0.029918      0.315528
      0.31012     -4.22988      4.75400        -0.132409     -0.420495     -0.167711
      1.31597     -2.12002      4.81140         0.635531      1.550986      0.042477
      0.28578     -1.98130      5.15580         0.092806      0.028281     -0.011610
      1.43785     -2.41686      3.77034         0.012232      0.068872      0.079283
      1.95790     -2.63676      5.52372         0.004993      0.105687     -0.044616
     -5.02653     -1.76533      9.71707        -0.005993     -0.004214     -0.003185
     -4.20340     -3.37949      7.78944         0.009721     -0.010562      0.006097
     -3.33618     -0.86873      7.87043         0.014559     -0.035467     -0.016496
     -1.75337      0.12743      9.79157         0.040865     -0.062322     -0.001274
     -1.74431      1.34360      2.42577        -0.005069     -0.018295     -0.001324
     -1.71319      1.11843      7.34226         0.048091     -0.049245     -0.040589
     -1.04144      1.89671      4.89510         0.006857      0.004122      0.000885
     -0.78457      3.52128      6.96717         0.032906     -0.001068     -0.002744
     -0.73836     -1.33769      7.78520         0.012184      0.006696     -0.000700
     -0.52683     -1.04487     11.90057        -0.003620     -0.006418      0.002321
     -4.51574      1.89743      9.65307        -0.431367     -0.300857      0.033791
      0.72400     -3.49464      7.69828        -0.022218     -0.016948      0.089146
      0.84491      5.57150      6.65921        -0.011150      0.014482      0.006180
      0.77391      1.09737      3.08764         0.002309     -0.036594      0.149836
      0.88092     -1.86684      9.83211         0.007265      0.006657     -0.004211
      0.88105      1.42315      6.68175         0.011366     -0.037426     -0.130716
      1.47696     -4.92192      9.80498        -0.010534     -0.020227      0.011184
      1.92761     -1.14685      7.53233         0.000153      0.009154      0.013471
      1.92721     -0.58289      4.84637        -0.193977     -0.585887     -0.064210
     -2.09116      1.05359     12.22933        -0.012710     -0.040122      0.051426
     -5.85311     -1.32905      7.24008        -0.001800     -0.008613     -0.001835
     -1.74753      5.95670      7.16580         0.030149      0.016540     -0.052969
      3.38121      1.19225      3.40292        -0.032257     -0.102086      0.250201
      3.69283      0.89497      6.60140        -0.023691     -0.019492     -0.127381
      4.54165      3.39035      6.99021        -0.015428     -0.012312     -0.003680
     -4.60337     -1.83951      8.14775        -0.000549      0.006278     -0.008135
     -1.87305     -0.25015      8.20129        -0.004583     -0.018376     -0.001857
     -1.86736     -0.30505     11.36210         0.008704      0.002034     -0.008395
     -0.66210      5.02903      6.38332         0.041296     -0.047988     -0.050617
     -0.60888      1.96278      6.47305        -0.045599      0.019727      0.003069
     -0.57063      1.97016      3.34232        -0.072193      0.038699      0.011393
      0.72943     -1.93756      8.22331        -0.031200     -0.037788     -0.010909
      0.75612     -1.94210     11.43857        -0.007566      0.001207     -0.008587
      0.88417     -4.99627      8.30394         0.036649      0.005044      0.018650
      2.09039      0.23276      3.37859        -0.009422     -0.040144     -0.307542
      4.92933      1.87926      6.46455         0.018548      0.018560     -0.013643
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.67140640 eV

  ML energy  without entropy=     -319.67140640  ML energy(sigma->0) =     -319.67140640

      MLFF:  cpu time      0.0134: real time      0.0136
     LOOP+:  cpu time      0.0134: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.30546121 E(eV): -.31967141E+03


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




--------------------------------------- Ionic step      189  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.05645   -13.78602   -12.76058     1.09986    -0.54307    -0.21794
  in kB     -27.99102   -27.45250   -25.41050     2.19019    -1.08143    -0.43399
  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.   -27.991     -27.452     -25.410       2.190      -1.081      -0.434
  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)
 -----------------------------------------------------------------------------------
      2.12521      0.23055      6.52420         0.006200      0.029902      0.315839
      0.31003     -4.23018      4.75388        -0.133024     -0.419819     -0.168306
      1.31641     -2.11892      4.81143         0.634014      1.547235      0.042513
      0.28604     -1.98122      5.15577         0.093092      0.028861     -0.011526
      1.43788     -2.41666      3.77056         0.012346      0.069314      0.079359
      1.95792     -2.63646      5.52359         0.005221      0.106194     -0.044588
     -5.02653     -1.76533      9.71707        -0.005998     -0.004211     -0.003245
     -4.20339     -3.37949      7.78945         0.009756     -0.010572      0.006104
     -3.33618     -0.86875      7.87042         0.014597     -0.035545     -0.016530
     -1.75335      0.12739      9.79157         0.041069     -0.062602     -0.001288
     -1.74432      1.34359      2.42576        -0.005104     -0.018366     -0.001320
     -1.71316      1.11840      7.34223         0.048226     -0.049445     -0.040696
     -1.04144      1.89671      4.89510         0.006769      0.004193      0.000894
     -0.78455      3.52128      6.96717         0.033065     -0.001113     -0.002748
     -0.73835     -1.33769      7.78520         0.012237      0.006681     -0.000746
     -0.52683     -1.04487     11.90057        -0.003613     -0.006460      0.002347
     -4.51597      1.89727      9.65309        -0.431508     -0.300778      0.033931
      0.72398     -3.49465      7.69833        -0.022349     -0.017043      0.089440
      0.84490      5.57150      6.65921        -0.011167      0.014544      0.006186
      0.77391      1.09735      3.08772         0.002159     -0.036546      0.150177
      0.88092     -1.86684      9.83211         0.007291      0.006697     -0.004211
      0.88106      1.42313      6.68168         0.011296     -0.037400     -0.131077
      1.47695     -4.92193      9.80498        -0.010461     -0.020277      0.011243
      1.92761     -1.14684      7.53234         0.000181      0.009089      0.013741
      1.92711     -0.58320      4.84633        -0.192804     -0.582491     -0.064485
     -2.09117      1.05357     12.22935        -0.012764     -0.040293      0.051580
     -5.85311     -1.32906      7.24007        -0.001807     -0.008638     -0.001841
     -1.74752      5.95670      7.16578         0.030244      0.016572     -0.053447
      3.38119      1.19220      3.40305        -0.032074     -0.102220      0.250834
      3.69282      0.89496      6.60133        -0.023604     -0.019465     -0.127703
      4.54165      3.39035      6.99021        -0.015489     -0.012330     -0.003696
     -4.60337     -1.83951      8.14774        -0.000560      0.006238     -0.008191
     -1.87305     -0.25015      8.20129        -0.004546     -0.018563     -0.001899
     -1.86736     -0.30505     11.36210         0.008773      0.001943     -0.008367
     -0.66209      5.02902      6.38331         0.041508     -0.048190     -0.050841
     -0.60889      1.96279      6.47305        -0.045629      0.019726      0.002961
     -0.57065      1.97017      3.34233        -0.072382      0.038757      0.011470
      0.72942     -1.93757      8.22330        -0.031332     -0.037913     -0.010849
      0.75612     -1.94210     11.43857        -0.007596      0.001175     -0.008627
      0.88418     -4.99627      8.30395         0.036616      0.004849      0.018896
      2.09039      0.23275      3.37850        -0.009385     -0.040242     -0.307562
      4.92934      1.87927      6.46455         0.018538      0.018548     -0.013727
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.67414077 eV

  ML energy  without entropy=     -319.67414077  ML energy(sigma->0) =     -319.67414077

      MLFF:  cpu time      0.0154: real time      0.0173
     LOOP+:  cpu time      0.0154: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.30688381 E(eV): -.31967414E+03


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




--------------------------------------- Ionic step      190  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.05480   -13.77971   -12.75648     1.09830    -0.54139    -0.21807
  in kB     -27.98773   -27.43993   -25.40234     2.18707    -1.07809    -0.43426
  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.   -27.988     -27.439     -25.402       2.187      -1.078      -0.434
  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)
 -----------------------------------------------------------------------------------
      2.12521      0.23056      6.52430         0.006249      0.029888      0.316132
      0.30993     -4.23047      4.75376        -0.133640     -0.419127     -0.168898
      1.31686     -2.11783      4.81146         0.632440      1.543336      0.042548
      0.28631     -1.98114      5.15574         0.093369      0.029444     -0.011438
      1.43792     -2.41647      3.77078         0.012461      0.069753      0.079425
      1.95793     -2.63616      5.52346         0.005455      0.106696     -0.044552
     -5.02653     -1.76533      9.71707        -0.006003     -0.004208     -0.003307
     -4.20339     -3.37950      7.78945         0.009790     -0.010582      0.006110
     -3.33617     -0.86877      7.87041         0.014635     -0.035622     -0.016564
     -1.75333      0.12736      9.79157         0.041272     -0.062880     -0.001303
     -1.74432      1.34358      2.42576        -0.005139     -0.018436     -0.001315
     -1.71314      1.11838      7.34221         0.048358     -0.049644     -0.040801
     -1.04144      1.89671      4.89510         0.006678      0.004264      0.000903
     -0.78453      3.52128      6.96717         0.033224     -0.001157     -0.002751
     -0.73834     -1.33769      7.78520         0.012290      0.006666     -0.000793
     -0.52683     -1.04488     11.90058        -0.003606     -0.006501      0.002372
     -4.51620      1.89711      9.65310        -0.431634     -0.300689      0.034070
      0.72397     -3.49466      7.69838        -0.022480     -0.017136      0.089730
      0.84490      5.57151      6.65921        -0.011183      0.014606      0.006191
      0.77392      1.09733      3.08780         0.002007     -0.036494      0.150511
      0.88092     -1.86684      9.83210         0.007317      0.006737     -0.004211
      0.88106      1.42311      6.68161         0.011223     -0.037370     -0.131432
      1.47695     -4.92194      9.80499        -0.010386     -0.020325      0.011303
      1.92761     -1.14684      7.53234         0.000210      0.009023      0.014013
      1.92701     -0.58351      4.84630        -0.191591     -0.578987     -0.064756
     -2.09118      1.05355     12.22938        -0.012818     -0.040463      0.051731
     -5.85311     -1.32906      7.24007        -0.001815     -0.008664     -0.001847
     -1.74750      5.95671      7.16575         0.030337      0.016604     -0.053927
      3.38118      1.19215      3.40319        -0.031885     -0.102347      0.251456
      3.69281      0.89494      6.60127        -0.023514     -0.019435     -0.128018
      4.54164      3.39034      6.99021        -0.015550     -0.012348     -0.003711
     -4.60337     -1.83951      8.14774        -0.000572      0.006197     -0.008248
     -1.87305     -0.25016      8.20129        -0.004508     -0.018750     -0.001942
     -1.86736     -0.30505     11.36210         0.008842      0.001852     -0.008338
     -0.66208      5.02900      6.38329         0.041719     -0.048391     -0.051064
     -0.60891      1.96279      6.47305        -0.045656      0.019723      0.002852
     -0.57067      1.97019      3.34233        -0.072567      0.038812      0.011548
      0.72941     -1.93758      8.22330        -0.031464     -0.038037     -0.010787
      0.75611     -1.94210     11.43857        -0.007626      0.001143     -0.008666
      0.88420     -4.99627      8.30396         0.036580      0.004651      0.019144
      2.09039      0.23274      3.37841        -0.009347     -0.040333     -0.307562
      4.92934      1.87928      6.46455         0.018528      0.018534     -0.013810
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.67686812 eV

  ML energy  without entropy=     -319.67686812  ML energy(sigma->0) =     -319.67686812

      MLFF:  cpu time      0.0175: real time      0.0178
     LOOP+:  cpu time      0.0175: real time      0.0178

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.30830636 E(eV): -.31967687E+03


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




--------------------------------------- Ionic step      191  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.05310   -13.77324   -12.75234     1.09677    -0.53972    -0.21822
  in kB     -27.98435   -27.42704   -25.39410     2.18403    -1.07477    -0.43454
  external pressure =      -26.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.93 kB
  Total+kin.   -27.984     -27.427     -25.394       2.184      -1.075      -0.435
  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)
 -----------------------------------------------------------------------------------
      2.12521      0.23057      6.52439         0.006299      0.029875      0.316409
      0.30984     -4.23077      4.75364        -0.134256     -0.418419     -0.169487
      1.31731     -2.11674      4.81149         0.630809      1.539293      0.042580
      0.28657     -1.98105      5.15570         0.093636      0.030030     -0.011348
      1.43795     -2.41627      3.77101         0.012576      0.070188      0.079480
      1.95795     -2.63586      5.52334         0.005695      0.107192     -0.044510
     -5.02654     -1.76534      9.71707        -0.006007     -0.004207     -0.003369
     -4.20338     -3.37951      7.78945         0.009824     -0.010590      0.006116
     -3.33616     -0.86879      7.87040         0.014673     -0.035698     -0.016597
     -1.75331      0.12733      9.79156         0.041475     -0.063157     -0.001317
     -1.74432      1.34357      2.42576        -0.005174     -0.018506     -0.001311
     -1.71311      1.11835      7.34219         0.048489     -0.049842     -0.040905
     -1.04143      1.89671      4.89510         0.006586      0.004335      0.000912
     -0.78451      3.52128      6.96717         0.033382     -0.001202     -0.002754
     -0.73834     -1.33768      7.78520         0.012343      0.006649     -0.000840
     -0.52683     -1.04488     11.90058        -0.003599     -0.006543      0.002398
     -4.51643      1.89695      9.65312        -0.431747     -0.300591      0.034209
      0.72396     -3.49467      7.69842        -0.022610     -0.017230      0.090017
      0.84489      5.57152      6.65921        -0.011198      0.014668      0.006196
      0.77392      1.09731      3.08788         0.001851     -0.036439      0.150836
      0.88093     -1.86683      9.83210         0.007343      0.006777     -0.004209
      0.88107      1.42309      6.68154         0.011148     -0.037337     -0.131780
      1.47694     -4.92195      9.80499        -0.010308     -0.020373      0.011362
      1.92761     -1.14683      7.53235         0.000238      0.008955      0.014288
      1.92690     -0.58382      4.84626        -0.190339     -0.575378     -0.065023
     -2.09118      1.05353     12.22941        -0.012871     -0.040632      0.051881
     -5.85311     -1.32907      7.24007        -0.001822     -0.008689     -0.001853
     -1.74749      5.95672      7.16572         0.030428      0.016636     -0.054409
      3.38116      1.19209      3.40332        -0.031690     -0.102467      0.252067
      3.69279      0.89493      6.60120        -0.023420     -0.019404     -0.128326
      4.54163      3.39033      6.99021        -0.015611     -0.012365     -0.003726
     -4.60337     -1.83951      8.14774        -0.000583      0.006154     -0.008306
     -1.87305     -0.25016      8.20129        -0.004469     -0.018938     -0.001984
     -1.86736     -0.30505     11.36209         0.008910      0.001760     -0.008308
     -0.66206      5.02899      6.38328         0.041930     -0.048589     -0.051286
     -0.60892      1.96280      6.47305        -0.045680      0.019717      0.002741
     -0.57070      1.97020      3.34233        -0.072749      0.038865      0.011626
      0.72940     -1.93759      8.22330        -0.031596     -0.038160     -0.010722
      0.75611     -1.94210     11.43856        -0.007655      0.001111     -0.008705
      0.88421     -4.99627      8.30396         0.036538      0.004449      0.019393
      2.09038      0.23273      3.37831        -0.009305     -0.040419     -0.307543
      4.92935      1.87928      6.46454         0.018515      0.018519     -0.013894
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.67958824 eV

  ML energy  without entropy=     -319.67958824  ML energy(sigma->0) =     -319.67958824

      MLFF:  cpu time      0.0161: real time      0.0209
     LOOP+:  cpu time      0.0161: real time      0.0209

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.30972890 E(eV): -.31967959E+03


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




--------------------------------------- Ionic step      192  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.05136   -13.76660   -12.74817     1.09528    -0.53807    -0.21837
  in kB     -27.98088   -27.41382   -25.38579     2.18107    -1.07147    -0.43484
  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.   -27.981     -27.413     -25.386       2.181      -1.071      -0.435
  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)
 -----------------------------------------------------------------------------------
      2.12521      0.23058      6.52449         0.006351      0.029863      0.316668
      0.30974     -4.23106      4.75352        -0.134872     -0.417694     -0.170073
      1.31775     -2.11566      4.81152         0.629122      1.535102      0.042611
      0.28683     -1.98097      5.15567         0.093892      0.030619     -0.011254
      1.43799     -2.41608      3.77123         0.012692      0.070620      0.079525
      1.95796     -2.63556      5.52321         0.005940      0.107683     -0.044461
     -5.02654     -1.76534      9.71707        -0.006012     -0.004205     -0.003433
     -4.20338     -3.37951      7.78946         0.009857     -0.010597      0.006121
     -3.33615     -0.86881      7.87040         0.014710     -0.035773     -0.016629
     -1.75329      0.12729      9.79156         0.041676     -0.063433     -0.001332
     -1.74432      1.34356      2.42576        -0.005209     -0.018575     -0.001306
     -1.71308      1.11832      7.34217         0.048617     -0.050038     -0.041007
     -1.04143      1.89672      4.89510         0.006491      0.004408      0.000921
     -0.78450      3.52128      6.96717         0.033540     -0.001247     -0.002757
     -0.73833     -1.33768      7.78520         0.012396      0.006633     -0.000888
     -0.52683     -1.04488     11.90058        -0.003591     -0.006585      0.002425
     -4.51666      1.89680      9.65314        -0.431846     -0.300485      0.034347
      0.72395     -3.49468      7.69847        -0.022740     -0.017322      0.090300
      0.84489      5.57153      6.65922        -0.011212      0.014728      0.006201
      0.77392      1.09729      3.08796         0.001693     -0.036381      0.151154
      0.88093     -1.86683      9.83210         0.007369      0.006817     -0.004207
      0.88108      1.42307      6.68147         0.011071     -0.037300     -0.132123
      1.47694     -4.92197      9.80500        -0.010227     -0.020419      0.011422
      1.92761     -1.14683      7.53236         0.000267      0.008885      0.014565
      1.92680     -0.58412      4.84623        -0.189047     -0.571661     -0.065285
     -2.09119      1.05351     12.22943        -0.012924     -0.040800      0.052029
     -5.85311     -1.32907      7.24007        -0.001830     -0.008714     -0.001859
     -1.74747      5.95673      7.16569         0.030518      0.016667     -0.054893
      3.38114      1.19204      3.40345        -0.031490     -0.102580      0.252668
      3.69278      0.89492      6.60113        -0.023323     -0.019370     -0.128628
      4.54162      3.39033      6.99021        -0.015671     -0.012381     -0.003740
     -4.60337     -1.83951      8.14774        -0.000594      0.006111     -0.008363
     -1.87306     -0.25017      8.20129        -0.004429     -0.019126     -0.002027
     -1.86735     -0.30505     11.36209         0.008978      0.001667     -0.008277
     -0.66205      5.02897      6.38326         0.042141     -0.048786     -0.051508
     -0.60894      1.96281      6.47305        -0.045701      0.019710      0.002629
     -0.57072      1.97021      3.34234        -0.072926      0.038914      0.011704
      0.72939     -1.93760      8.22329        -0.031727     -0.038281     -0.010655
      0.75611     -1.94210     11.43856        -0.007684      0.001077     -0.008743
      0.88422     -4.99627      8.30397         0.036493      0.004244      0.019644
      2.09038      0.23271      3.37822        -0.009261     -0.040497     -0.307506
      4.92935      1.87929      6.46454         0.018501      0.018502     -0.013978
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.68230094 eV

  ML energy  without entropy=     -319.68230094  ML energy(sigma->0) =     -319.68230094

      MLFF:  cpu time      0.0141: real time      0.0202
     LOOP+:  cpu time      0.0141: real time      0.0202

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.31115145 E(eV): -.31968230E+03


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




--------------------------------------- Ionic step      193  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.04957   -13.75979   -12.74395     1.09383    -0.53642    -0.21852
  in kB     -27.97732   -27.40026   -25.37739     2.17818    -1.06818    -0.43515
  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.   -27.977     -27.400     -25.377       2.178      -1.068      -0.435
  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)
 -----------------------------------------------------------------------------------
      2.12521      0.23059      6.52459         0.006404      0.029854      0.316909
      0.30965     -4.23136      4.75340        -0.135490     -0.416954     -0.170656
      1.31820     -2.11457      4.81155         0.627377      1.530765      0.042639
      0.28710     -1.98088      5.15564         0.094139      0.031211     -0.011157
      1.43802     -2.41588      3.77146         0.012809      0.071049      0.079559
      1.95798     -2.63525      5.52309         0.006192      0.108168     -0.044405
     -5.02654     -1.76534      9.71707        -0.006016     -0.004204     -0.003497
     -4.20337     -3.37952      7.78946         0.009890     -0.010604      0.006126
     -3.33615     -0.86883      7.87039         0.014748     -0.035847     -0.016661
     -1.75327      0.12726      9.79156         0.041877     -0.063707     -0.001347
     -1.74433      1.34355      2.42576        -0.005245     -0.018643     -0.001301
     -1.71306      1.11830      7.34215         0.048743     -0.050234     -0.041108
     -1.04143      1.89672      4.89510         0.006393      0.004482      0.000931
     -0.78448      3.52128      6.96716         0.033698     -0.001292     -0.002759
     -0.73832     -1.33767      7.78520         0.012448      0.006615     -0.000936
     -0.52684     -1.04489     11.90058        -0.003584     -0.006626      0.002451
     -4.51689      1.89664      9.65316        -0.431932     -0.300369      0.034485
      0.72394     -3.49469      7.69852        -0.022870     -0.017414      0.090578
      0.84488      5.57153      6.65922        -0.011226      0.014788      0.006205
      0.77392      1.09727      3.08804         0.001531     -0.036319      0.151463
      0.88094     -1.86683      9.83210         0.007394      0.006857     -0.004204
      0.88108      1.42305      6.68140         0.010992     -0.037260     -0.132459
      1.47693     -4.92198      9.80500        -0.010144     -0.020464      0.011481
      1.92761     -1.14683      7.53237         0.000297      0.008814      0.014845
      1.92670     -0.58443      4.84619        -0.187714     -0.567836     -0.065543
     -2.09120      1.05349     12.22946        -0.012976     -0.040968      0.052175
     -5.85311     -1.32908      7.24007        -0.001838     -0.008739     -0.001865
     -1.74745      5.95674      7.16566         0.030606      0.016699     -0.055379
      3.38113      1.19198      3.40359        -0.031283     -0.102686      0.253257
      3.69277      0.89491      6.60106        -0.023222     -0.019334     -0.128923
      4.54161      3.39032      6.99020        -0.015730     -0.012395     -0.003755
     -4.60337     -1.83950      8.14773        -0.000605      0.006067     -0.008421
     -1.87306     -0.25018      8.20129        -0.004388     -0.019315     -0.002071
     -1.86735     -0.30505     11.36209         0.009046      0.001573     -0.008245
     -0.66204      5.02896      6.38324         0.042351     -0.048981     -0.051728
     -0.60895      1.96281      6.47305        -0.045717      0.019700      0.002514
     -0.57074      1.97022      3.34234        -0.073100      0.038960      0.011783
      0.72938     -1.93762      8.22329        -0.031857     -0.038402     -0.010585
      0.75611     -1.94210     11.43856        -0.007714      0.001043     -0.008782
      0.88423     -4.99627      8.30397         0.036444      0.004035      0.019897
      2.09038      0.23270      3.37813        -0.009215     -0.040569     -0.307449
      4.92936      1.87929      6.46453         0.018485      0.018483     -0.014063
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.68500604 eV

  ML energy  without entropy=     -319.68500604  ML energy(sigma->0) =     -319.68500604

      MLFF:  cpu time      0.0151: real time      0.0153
     LOOP+:  cpu time      0.0151: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.31257405 E(eV): -.31968501E+03


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




--------------------------------------- Ionic step      194  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.04774   -13.75282   -12.73969     1.09242    -0.53478    -0.21868
  in kB     -27.97366   -27.38638   -25.36891     2.17536    -1.06492    -0.43547
  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.   -27.974     -27.386     -25.369       2.176      -1.065      -0.435
  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)
 -----------------------------------------------------------------------------------
      2.12522      0.23060      6.52469         0.006459      0.029846      0.317132
      0.30955     -4.23165      4.75328        -0.136108     -0.416198     -0.171236
      1.31864     -2.11348      4.81158         0.625575      1.526282      0.042666
      0.28737     -1.98080      5.15561         0.094375      0.031806     -0.011056
      1.43806     -2.41567      3.77168         0.012927      0.071473      0.079582
      1.95799     -2.63495      5.52296         0.006449      0.108646     -0.044341
     -5.02655     -1.76534      9.71706        -0.006019     -0.004203     -0.003562
     -4.20337     -3.37952      7.78946         0.009922     -0.010609      0.006131
     -3.33614     -0.86885      7.87038         0.014784     -0.035919     -0.016693
     -1.75324      0.12723      9.79156         0.042077     -0.063979     -0.001361
     -1.74433      1.34354      2.42576        -0.005281     -0.018711     -0.001295
     -1.71303      1.11827      7.34213         0.048867     -0.050429     -0.041207
     -1.04142      1.89672      4.89510         0.006293      0.004556      0.000940
     -0.78446      3.52128      6.96716         0.033856     -0.001336     -0.002761
     -0.73832     -1.33767      7.78520         0.012500      0.006597     -0.000985
     -0.52684     -1.04489     11.90058        -0.003575     -0.006668      0.002478
     -4.51712      1.89648      9.65318        -0.432004     -0.300245      0.034621
      0.72392     -3.49470      7.69857        -0.022999     -0.017506      0.090853
      0.84487      5.57154      6.65922        -0.011238      0.014847      0.006209
      0.77392      1.09725      3.08812         0.001367     -0.036254      0.151765
      0.88094     -1.86682      9.83209         0.007420      0.006897     -0.004201
      0.88109      1.42303      6.68133         0.010910     -0.037216     -0.132788
      1.47693     -4.92199      9.80501        -0.010058     -0.020507      0.011540
      1.92761     -1.14682      7.53237         0.000326      0.008742      0.015128
      1.92660     -0.58473      4.84616        -0.186341     -0.563903     -0.065796
     -2.09120      1.05346     12.22949        -0.013027     -0.041134      0.052319
     -5.85312     -1.32908      7.24007        -0.001845     -0.008764     -0.001872
     -1.74744      5.95675      7.16563         0.030692      0.016730     -0.055868
      3.38111      1.19193      3.40372        -0.031070     -0.102785      0.253835
      3.69276      0.89490      6.60099        -0.023117     -0.019296     -0.129211
      4.54160      3.39031      6.99020        -0.015789     -0.012409     -0.003769
     -4.60337     -1.83950      8.14773        -0.000616      0.006022     -0.008479
     -1.87306     -0.25018      8.20129        -0.004347     -0.019504     -0.002115
     -1.86735     -0.30505     11.36209         0.009113      0.001479     -0.008212
     -0.66202      5.02894      6.38323         0.042561     -0.049175     -0.051948
     -0.60896      1.96282      6.47305        -0.045731      0.019688      0.002398
     -0.57076      1.97023      3.34234        -0.073269      0.039003      0.011861
      0.72937     -1.93763      8.22329        -0.031986     -0.038521     -0.010512
      0.75611     -1.94210     11.43855        -0.007743      0.001009     -0.008820
      0.88424     -4.99627      8.30398         0.036390      0.003823      0.020151
      2.09038      0.23269      3.37803        -0.009165     -0.040635     -0.307373
      4.92936      1.87930      6.46453         0.018468      0.018462     -0.014147
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.68770333 eV

  ML energy  without entropy=     -319.68770333  ML energy(sigma->0) =     -319.68770333

      MLFF:  cpu time      0.0120: real time      0.0170
     LOOP+:  cpu time      0.0120: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.31399670 E(eV): -.31968770E+03


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




--------------------------------------- Ionic step      195  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.04586   -13.74567   -12.73539     1.09105    -0.53315    -0.21885
  in kB     -27.96992   -27.37215   -25.36036     2.17263    -1.06167    -0.43580
  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.   -27.970     -27.372     -25.360       2.173      -1.062      -0.436
  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)
 -----------------------------------------------------------------------------------
      2.12522      0.23061      6.52479         0.006514      0.029841      0.317339
      0.30946     -4.23195      4.75316        -0.136727     -0.415426     -0.171813
      1.31909     -2.11240      4.81161         0.623717      1.521654      0.042690
      0.28763     -1.98071      5.15558         0.094600      0.032404     -0.010952
      1.43810     -2.41547      3.77191         0.013045      0.071894      0.079595
      1.95801     -2.63464      5.52283         0.006712      0.109118     -0.044270
     -5.02655     -1.76534      9.71706        -0.006023     -0.004203     -0.003628
     -4.20336     -3.37953      7.78947         0.009953     -0.010614      0.006135
     -3.33613     -0.86886      7.87037         0.014821     -0.035991     -0.016724
     -1.75322      0.12719      9.79156         0.042276     -0.064251     -0.001376
     -1.74433      1.34353      2.42576        -0.005317     -0.018778     -0.001290
     -1.71301      1.11824      7.34210         0.048989     -0.050623     -0.041304
     -1.04142      1.89672      4.89510         0.006191      0.004632      0.000950
     -0.78444      3.52128      6.96716         0.034013     -0.001382     -0.002762
     -0.73831     -1.33767      7.78520         0.012551      0.006578     -0.001034
     -0.52684     -1.04489     11.90058        -0.003567     -0.006710      0.002504
     -4.51735      1.89632      9.65319        -0.432063     -0.300112      0.034757
      0.72391     -3.49471      7.69862        -0.023128     -0.017597      0.091124
      0.84487      5.57155      6.65923        -0.011249      0.014905      0.006212
      0.77392      1.09723      3.08820         0.001200     -0.036186      0.152058
      0.88094     -1.86682      9.83209         0.007445      0.006937     -0.004197
      0.88109      1.42301      6.68126         0.010826     -0.037168     -0.133111
      1.47692     -4.92200      9.80502        -0.009969     -0.020549      0.011599
      1.92761     -1.14682      7.53238         0.000356      0.008667      0.015413
      1.92650     -0.58503      4.84612        -0.184927     -0.559864     -0.066044
     -2.09121      1.05344     12.22952        -0.013078     -0.041300      0.052460
     -5.85312     -1.32909      7.24007        -0.001853     -0.008788     -0.001878
     -1.74742      5.95676      7.16560         0.030777      0.016761     -0.056359
      3.38109      1.19187      3.40386        -0.030851     -0.102877      0.254401
      3.69274      0.89489      6.60093        -0.023009     -0.019255     -0.129492
      4.54160      3.39031      6.99020        -0.015848     -0.012422     -0.003784
     -4.60337     -1.83950      8.14773        -0.000628      0.005975     -0.008538
     -1.87306     -0.25019      8.20129        -0.004305     -0.019694     -0.002159
     -1.86734     -0.30505     11.36208         0.009180      0.001384     -0.008177
     -0.66201      5.02893      6.38321         0.042770     -0.049366     -0.052167
     -0.60898      1.96282      6.47305        -0.045741      0.019674      0.002279
     -0.57078      1.97024      3.34235        -0.073435      0.039043      0.011940
      0.72936     -1.93764      8.22328        -0.032115     -0.038640     -0.010437
      0.75610     -1.94210     11.43855        -0.007772      0.000973     -0.008857
      0.88425     -4.99626      8.30398         0.036331      0.003608      0.020408
      2.09037      0.23268      3.37794        -0.009113     -0.040693     -0.307278
      4.92937      1.87930      6.46452         0.018448      0.018440     -0.014232
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.69039263 eV

  ML energy  without entropy=     -319.69039263  ML energy(sigma->0) =     -319.69039263

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.31541946 E(eV): -.31969039E+03


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




--------------------------------------- Ionic step      196  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.04393   -13.73836   -12.73105     1.08971    -0.53153    -0.21903
  in kB     -27.96608   -27.35759   -25.35171     2.16998    -1.05845    -0.43615
  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.   -27.966     -27.357     -25.352       2.170      -1.058      -0.436
  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)
 -----------------------------------------------------------------------------------
      2.12522      0.23062      6.52489         0.006571      0.029837      0.317527
      0.30936     -4.23225      4.75304        -0.137347     -0.414639     -0.172387
      1.31953     -2.11131      4.81164         0.621801      1.516878      0.042713
      0.28790     -1.98062      5.15554         0.094815      0.033004     -0.010844
      1.43813     -2.41527      3.77214         0.013164      0.072311      0.079597
      1.95803     -2.63433      5.52271         0.006981      0.109584     -0.044193
     -5.02655     -1.76535      9.71706        -0.006026     -0.004204     -0.003695
     -4.20336     -3.37953      7.78947         0.009983     -0.010617      0.006139
     -3.33612     -0.86888      7.87036         0.014857     -0.036061     -0.016755
     -1.75320      0.12716      9.79156         0.042475     -0.064520     -0.001392
     -1.74434      1.34352      2.42576        -0.005353     -0.018844     -0.001283
     -1.71298      1.11822      7.34208         0.049108     -0.050815     -0.041399
     -1.04142      1.89673      4.89510         0.006086      0.004708      0.000959
     -0.78442      3.52128      6.96716         0.034170     -0.001427     -0.002763
     -0.73830     -1.33766      7.78520         0.012602      0.006559     -0.001084
     -0.52684     -1.04490     11.90058        -0.003558     -0.006752      0.002531
     -4.51758      1.89616      9.65321        -0.432108     -0.299970      0.034893
      0.72390     -3.49472      7.69866        -0.023256     -0.017688      0.091390
      0.84486      5.57156      6.65923        -0.011258      0.014963      0.006215
      0.77392      1.09721      3.08828         0.001030     -0.036115      0.152342
      0.88095     -1.86681      9.83209         0.007469      0.006978     -0.004192
      0.88110      1.42299      6.68119         0.010740     -0.037116     -0.133428
      1.47691     -4.92201      9.80502        -0.009877     -0.020590      0.011658
      1.92761     -1.14681      7.53239         0.000386      0.008592      0.015701
      1.92640     -0.58533      4.84609        -0.183473     -0.555715     -0.066288
     -2.09122      1.05342     12.22955        -0.013128     -0.041464      0.052600
     -5.85312     -1.32909      7.24007        -0.001861     -0.008812     -0.001885
     -1.74741      5.95677      7.16557         0.030860      0.016792     -0.056851
      3.38108      1.19182      3.40399        -0.030626     -0.102961      0.254956
      3.69273      0.89488      6.60086        -0.022897     -0.019213     -0.129767
      4.54159      3.39030      6.99020        -0.015906     -0.012433     -0.003798
     -4.60338     -1.83950      8.14773        -0.000639      0.005928     -0.008597
     -1.87306     -0.25019      8.20129        -0.004262     -0.019885     -0.002204
     -1.86734     -0.30505     11.36208         0.009247      0.001288     -0.008142
     -0.66200      5.02891      6.38320         0.042979     -0.049555     -0.052384
     -0.60899      1.96283      6.47305        -0.045747      0.019658      0.002159
     -0.57081      1.97026      3.34235        -0.073596      0.039080      0.012020
      0.72935     -1.93765      8.22328        -0.032244     -0.038757     -0.010360
      0.75610     -1.94209     11.43855        -0.007801      0.000938     -0.008895
      0.88426     -4.99626      8.30399         0.036268      0.003389      0.020666
      2.09037      0.23266      3.37785        -0.009058     -0.040744     -0.307165
      4.92938      1.87931      6.46452         0.018428      0.018415     -0.014317
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.69307374 eV

  ML energy  without entropy=     -319.69307374  ML energy(sigma->0) =     -319.69307374

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.31684233 E(eV): -.31969307E+03


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




--------------------------------------- Ionic step      197  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.04191   -13.73063   -12.72665     1.08852    -0.52999    -0.21924
  in kB     -27.96206   -27.34219   -25.34294     2.16760    -1.05539    -0.43657
  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.   -27.962     -27.342     -25.343       2.168      -1.055      -0.437
  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)
 -----------------------------------------------------------------------------------
      2.12522      0.23063      6.52499         0.006630      0.029835      0.317698
      0.30926     -4.23254      4.75291        -0.137989     -0.413890     -0.172941
      1.31998     -2.11023      4.81167         0.619829      1.511957      0.042734
      0.28817     -1.98052      5.15551         0.095019      0.033606     -0.010734
      1.43817     -2.41506      3.77236         0.013284      0.072723      0.079587
      1.95805     -2.63402      5.52258         0.007256      0.110043     -0.044107
     -5.02655     -1.76535      9.71706        -0.006029     -0.004205     -0.003763
     -4.20335     -3.37954      7.78947         0.010013     -0.010620      0.006142
     -3.33611     -0.86890      7.87035         0.014893     -0.036131     -0.016785
     -1.75318      0.12712      9.79156         0.042673     -0.064788     -0.001407
     -1.74434      1.34351      2.42576        -0.005390     -0.018910     -0.001277
     -1.71295      1.11819      7.34206         0.049225     -0.051007     -0.041493
     -1.04141      1.89673      4.89510         0.005978      0.004786      0.000969
     -0.78441      3.52128      6.96716         0.034326     -0.001472     -0.002764
     -0.73830     -1.33766      7.78520         0.012653      0.006539     -0.001135
     -0.52684     -1.04490     11.90058        -0.003550     -0.006795      0.002559
     -4.51781      1.89600      9.65323        -0.432140     -0.299819      0.035027
      0.72389     -3.49473      7.69871        -0.023384     -0.017778      0.091653
      0.84486      5.57157      6.65923        -0.011267      0.015019      0.006217
      0.77392      1.09719      3.08836         0.000856     -0.036041      0.152619
      0.88095     -1.86681      9.83209         0.007494      0.007018     -0.004186
      0.88110      1.42297      6.68112         0.010651     -0.037061     -0.133738
      1.47691     -4.92202      9.80503        -0.009782     -0.020630      0.011717
      1.92761     -1.14681      7.53240         0.000417      0.008514      0.015991
      1.92631     -0.58563      4.84605        -0.181979     -0.551459     -0.066526
     -2.09122      1.05340     12.22957        -0.013177     -0.041628      0.052737
     -5.85312     -1.32910      7.24007        -0.001869     -0.008837     -0.001892
     -1.74739      5.95678      7.16554         0.030941      0.016823     -0.057346
      3.38106      1.19176      3.40413        -0.030395     -0.103038      0.255500
      3.69272      0.89487      6.60079        -0.022781     -0.019168     -0.130034
      4.54158      3.39029      6.99020        -0.015964     -0.012444     -0.003811
     -4.60338     -1.83950      8.14772        -0.000650      0.005880     -0.008656
     -1.87306     -0.25020      8.20128        -0.004218     -0.020075     -0.002249
     -1.86734     -0.30505     11.36208         0.009313      0.001192     -0.008105
     -0.66199      5.02890      6.38318         0.043188     -0.049742     -0.052601
     -0.60901      1.96284      6.47305        -0.045750      0.019640      0.002037
     -0.57083      1.97027      3.34235        -0.073754      0.039113      0.012099
      0.72934     -1.93766      8.22328        -0.032371     -0.038873     -0.010279
      0.75610     -1.94209     11.43855        -0.007830      0.000901     -0.008932
      0.88427     -4.99626      8.30400         0.036201      0.003166      0.020926
      2.09037      0.23265      3.37775        -0.008978     -0.040733     -0.307049
      4.92938      1.87931      6.46452         0.018405      0.018389     -0.014402
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.69574649 eV

  ML energy  without entropy=     -319.69574649  ML energy(sigma->0) =     -319.69574649

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.31826535 E(eV): -.31969575E+03


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




--------------------------------------- Ionic step      198  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.03988   -13.72297   -12.72222     1.08727    -0.52839    -0.21942
  in kB     -27.95802   -27.32693   -25.33412     2.16511    -1.05221    -0.43694
  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.   -27.958     -27.326     -25.334       2.165      -1.052      -0.437
  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)
 -----------------------------------------------------------------------------------
      2.12523      0.23064      6.52510         0.006690      0.029836      0.317851
      0.30916     -4.23284      4.75279        -0.138608     -0.413071     -0.173508
      1.32042     -2.10915      4.81170         0.617800      1.506890      0.042752
      0.28845     -1.98043      5.15548         0.095212      0.034211     -0.010619
      1.43821     -2.41485      3.77259         0.013404      0.073131      0.079567
      1.95807     -2.63370      5.52246         0.007537      0.110495     -0.044015
     -5.02656     -1.76535      9.71706        -0.006031     -0.004206     -0.003832
     -4.20335     -3.37954      7.78948         0.010042     -0.010621      0.006145
     -3.33611     -0.86892      7.87034         0.014929     -0.036199     -0.016815
     -1.75315      0.12709      9.79156         0.042869     -0.065055     -0.001422
     -1.74434      1.34350      2.42576        -0.005426     -0.018975     -0.001270
     -1.71293      1.11816      7.34204         0.049340     -0.051198     -0.041585
     -1.04141      1.89673      4.89510         0.005868      0.004864      0.000979
     -0.78439      3.52128      6.96716         0.034482     -0.001517     -0.002764
     -0.73829     -1.33766      7.78520         0.012704      0.006518     -0.001186
     -0.52685     -1.04491     11.90059        -0.003540     -0.006837      0.002586
     -4.51804      1.89583      9.65325        -0.432160     -0.299662      0.035161
      0.72387     -3.49474      7.69876        -0.023512     -0.017867      0.091911
      0.84485      5.57157      6.65924        -0.011275      0.015075      0.006218
      0.77392      1.09717      3.08844         0.000680     -0.035963      0.152886
      0.88096     -1.86681      9.83209         0.007518      0.007058     -0.004180
      0.88111      1.42295      6.68105         0.010560     -0.037002     -0.134042
      1.47690     -4.92203      9.80504        -0.009684     -0.020668      0.011776
      1.92761     -1.14680      7.53241         0.000447      0.008435      0.016284
      1.92621     -0.58593      4.84602        -0.180444     -0.547096     -0.066759
     -2.09123      1.05338     12.22960        -0.013226     -0.041790      0.052872
     -5.85312     -1.32910      7.24007        -0.001876     -0.008861     -0.001898
     -1.74737      5.95678      7.16551         0.031020      0.016854     -0.057842
      3.38104      1.19171      3.40427        -0.030157     -0.103108      0.256031
      3.69271      0.89486      6.60072        -0.022662     -0.019121     -0.130294
      4.54157      3.39029      6.99019        -0.016021     -0.012454     -0.003825
     -4.60338     -1.83949      8.14772        -0.000661      0.005831     -0.008716
     -1.87306     -0.25020      8.20128        -0.004174     -0.020267     -0.002294
     -1.86734     -0.30505     11.36208         0.009379      0.001094     -0.008068
     -0.66197      5.02888      6.38317         0.043395     -0.049927     -0.052818
     -0.60902      1.96284      6.47305        -0.045749      0.019620      0.001914
     -0.57085      1.97028      3.34236        -0.073907      0.039144      0.012179
      0.72933     -1.93767      8.22327        -0.032498     -0.038987     -0.010196
      0.75610     -1.94209     11.43854        -0.007858      0.000864     -0.008969
      0.88428     -4.99626      8.30400         0.036130      0.002940      0.021187
      2.09036      0.23264      3.37766        -0.008917     -0.040768     -0.306897
      4.92939      1.87932      6.46451         0.018381      0.018361     -0.014487
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.69841068 eV

  ML energy  without entropy=     -319.69841068  ML energy(sigma->0) =     -319.69841068

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.31968854 E(eV): -.31969841E+03


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




--------------------------------------- Ionic step      199  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.03780   -13.71512   -12.71775     1.08606    -0.52681    -0.21962
  in kB     -27.95388   -27.31132   -25.32522     2.16271    -1.04905    -0.43733
  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.   -27.954     -27.311     -25.325       2.163      -1.049      -0.437
  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)
 -----------------------------------------------------------------------------------
      2.12523      0.23065      6.52520         0.006751      0.029839      0.317986
      0.30906     -4.23313      4.75267        -0.139228     -0.412236     -0.174072
      1.32086     -2.10807      4.81174         0.615715      1.501677      0.042769
      0.28872     -1.98033      5.15545         0.095395      0.034818     -0.010502
      1.43825     -2.41465      3.77282         0.013524      0.073534      0.079536
      1.95809     -2.63339      5.52233         0.007823      0.110940     -0.043915
     -5.02656     -1.76535      9.71705        -0.006033     -0.004208     -0.003902
     -4.20334     -3.37955      7.78948         0.010071     -0.010622      0.006147
     -3.33610     -0.86894      7.87033         0.014965     -0.036266     -0.016844
     -1.75313      0.12706      9.79156         0.043066     -0.065320     -0.001438
     -1.74434      1.34349      2.42576        -0.005463     -0.019039     -0.001263
     -1.71290      1.11813      7.34202         0.049452     -0.051387     -0.041675
     -1.04141      1.89673      4.89511         0.005755      0.004943      0.000990
     -0.78437      3.52128      6.96715         0.034638     -0.001563     -0.002764
     -0.73828     -1.33765      7.78520         0.012754      0.006496     -0.001238
     -0.52685     -1.04491     11.90059        -0.003531     -0.006880      0.002614
     -4.51827      1.89567      9.65327        -0.432168     -0.299496      0.035294
      0.72386     -3.49475      7.69881        -0.023639     -0.017956      0.092165
      0.84484      5.57158      6.65924        -0.011282      0.015129      0.006220
      0.77392      1.09715      3.08852         0.000501     -0.035882      0.153146
      0.88096     -1.86680      9.83208         0.007542      0.007098     -0.004173
      0.88112      1.42293      6.68097         0.010466     -0.036940     -0.134338
      1.47690     -4.92204      9.80504        -0.009584     -0.020704      0.011835
      1.92762     -1.14680      7.53242         0.000478      0.008355      0.016579
      1.92611     -0.58622      4.84598        -0.178868     -0.542624     -0.066987
     -2.09124      1.05335     12.22963        -0.013274     -0.041952      0.053006
     -5.85312     -1.32910      7.24006        -0.001884     -0.008885     -0.001905
     -1.74736      5.95679      7.16548         0.031097      0.016885     -0.058340
      3.38103      1.19165      3.40440        -0.029913     -0.103170      0.256551
      3.69269      0.89485      6.60065        -0.022538     -0.019072     -0.130547
      4.54156      3.39028      6.99019        -0.016077     -0.012462     -0.003839
     -4.60338     -1.83949      8.14772        -0.000673      0.005781     -0.008776
     -1.87306     -0.25021      8.20128        -0.004129     -0.020458     -0.002340
     -1.86733     -0.30505     11.36207         0.009445      0.000997     -0.008029
     -0.66196      5.02887      6.38315         0.043603     -0.050111     -0.053033
     -0.60903      1.96285      6.47306        -0.045745      0.019597      0.001788
     -0.57087      1.97029      3.34236        -0.074056      0.039171      0.012259
      0.72932     -1.93769      8.22327        -0.032624     -0.039101     -0.010111
      0.75609     -1.94209     11.43854        -0.007887      0.000826     -0.009005
      0.88429     -4.99626      8.30401         0.036054      0.002710      0.021451
      2.09036      0.23263      3.37757        -0.008853     -0.040796     -0.306727
      4.92939      1.87933      6.46451         0.018355      0.018332     -0.014572
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.70106613 eV

  ML energy  without entropy=     -319.70106613  ML energy(sigma->0) =     -319.70106613

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.32111195 E(eV): -.31970107E+03


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




--------------------------------------- Ionic step      200  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.03567   -13.70711   -12.71323     1.08490    -0.52523    -0.21982
  in kB     -27.94964   -27.29535   -25.31622     2.16040    -1.04591    -0.43773
  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.   -27.950     -27.295     -25.316       2.161      -1.046      -0.438
  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)
 -----------------------------------------------------------------------------------
      2.12523      0.23066      6.52530         0.006814      0.029845      0.318103
      0.30896     -4.23343      4.75254        -0.139850     -0.411387     -0.174633
      1.32131     -2.10699      4.81177         0.613573      1.496318      0.042784
      0.28899     -1.98023      5.15542         0.095566      0.035427     -0.010380
      1.43829     -2.41443      3.77305         0.013645      0.073933      0.079493
      1.95812     -2.63307      5.52220         0.008115      0.111378     -0.043808
     -5.02656     -1.76536      9.71705        -0.006035     -0.004211     -0.003973
     -4.20334     -3.37956      7.78948         0.010098     -0.010622      0.006148
     -3.33609     -0.86896      7.87032         0.015000     -0.036332     -0.016873
     -1.75311      0.12702      9.79156         0.043261     -0.065583     -0.001454
     -1.74435      1.34348      2.42576        -0.005500     -0.019103     -0.001255
     -1.71288      1.11811      7.34199         0.049562     -0.051575     -0.041763
     -1.04140      1.89674      4.89511         0.005639      0.005023      0.001000
     -0.78435      3.52127      6.96715         0.034793     -0.001608     -0.002763
     -0.73828     -1.33765      7.78519         0.012804      0.006474     -0.001290
     -0.52685     -1.04491     11.90059        -0.003521     -0.006922      0.002642
     -4.51850      1.89551      9.65329        -0.432162     -0.299322      0.035427
      0.72385     -3.49476      7.69886        -0.023766     -0.018045      0.092415
      0.84484      5.57159      6.65924        -0.011287      0.015183      0.006220
      0.77392      1.09713      3.08861         0.000319     -0.035798      0.153396
      0.88096     -1.86680      9.83208         0.007566      0.007139     -0.004165
      0.88112      1.42291      6.68090         0.010371     -0.036873     -0.134628
      1.47689     -4.92205      9.80505        -0.009480     -0.020739      0.011893
      1.92762     -1.14679      7.53243         0.000510      0.008273      0.016877
      1.92601     -0.58652      4.84595        -0.177251     -0.538044     -0.067209
     -2.09124      1.05333     12.22966        -0.013321     -0.042113      0.053137
     -5.85312     -1.32911      7.24006        -0.001892     -0.008909     -0.001912
     -1.74734      5.95680      7.16545         0.031173      0.016916     -0.058840
      3.38101      1.19160      3.40454        -0.029663     -0.103224      0.257059
      3.69268      0.89484      6.60058        -0.022411     -0.019020     -0.130793
      4.54155      3.39027      6.99019        -0.016133     -0.012470     -0.003852
     -4.60338     -1.83949      8.14771        -0.000684      0.005729     -0.008836
     -1.87307     -0.25022      8.20128        -0.004082     -0.020651     -0.002387
     -1.86733     -0.30505     11.36207         0.009510      0.000898     -0.007989
     -0.66195      5.02885      6.38313         0.043810     -0.050292     -0.053247
     -0.60905      1.96285      6.47306        -0.045737      0.019572      0.001660
     -0.57090      1.97030      3.34236        -0.074200      0.039195      0.012340
      0.72931     -1.93770      8.22327        -0.032750     -0.039213     -0.010022
      0.75609     -1.94209     11.43854        -0.007915      0.000787     -0.009042
      0.88431     -4.99626      8.30402         0.035973      0.002477      0.021716
      2.09036      0.23261      3.37747        -0.008786     -0.040815     -0.306539
      4.92940      1.87933      6.46450         0.018327      0.018300     -0.014657
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.70371263 eV

  ML energy  without entropy=     -319.70371263  ML energy(sigma->0) =     -319.70371263

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.32253558 E(eV): -.31970371E+03


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




--------------------------------------- Ionic step      201  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.03349   -13.69891   -12.70867     1.08378    -0.52367    -0.22003
  in kB     -27.94529   -27.27903   -25.30714     2.15817    -1.04279    -0.43814
  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.   -27.945     -27.279     -25.307       2.158      -1.043      -0.438
  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)
 -----------------------------------------------------------------------------------
      2.12523      0.23067      6.52540         0.006879      0.029853      0.318203
      0.30886     -4.23373      4.75242        -0.140472     -0.410523     -0.175190
      1.32175     -2.10591      4.81180         0.611374      1.490815      0.042797
      0.28927     -1.98013      5.15539         0.095726      0.036038     -0.010256
      1.43832     -2.41422      3.77328         0.013766      0.074327      0.079439
      1.95814     -2.63275      5.52208         0.008413      0.111809     -0.043694
     -5.02657     -1.76536      9.71705        -0.006037     -0.004214     -0.004045
     -4.20333     -3.37956      7.78949         0.010125     -0.010620      0.006150
     -3.33608     -0.86898      7.87032         0.015035     -0.036397     -0.016901
     -1.75308      0.12698      9.79156         0.043455     -0.065845     -0.001469
     -1.74435      1.34347      2.42576        -0.005538     -0.019165     -0.001247
     -1.71285      1.11808      7.34197         0.049670     -0.051762     -0.041850
     -1.04140      1.89674      4.89511         0.005521      0.005105      0.001010
     -0.78433      3.52127      6.96715         0.034948     -0.001653     -0.002762
     -0.73827     -1.33765      7.78519         0.012853      0.006451     -0.001343
     -0.52685     -1.04492     11.90059        -0.003511     -0.006965      0.002670
     -4.51874      1.89535      9.65331        -0.432143     -0.299139      0.035558
      0.72384     -3.49477      7.69891        -0.023892     -0.018132      0.092661
      0.84483      5.57160      6.65925        -0.011292      0.015236      0.006220
      0.77392      1.09712      3.08869         0.000133     -0.035710      0.153638
      0.88097     -1.86680      9.83208         0.007590      0.007179     -0.004157
      0.88113      1.42289      6.68083         0.010272     -0.036803     -0.134911
      1.47689     -4.92206      9.80505        -0.009373     -0.020773      0.011952
      1.92762     -1.14679      7.53243         0.000541      0.008189      0.017177
      1.92592     -0.58681      4.84591        -0.175593     -0.533357     -0.067426
     -2.09125      1.05331     12.22969        -0.013368     -0.042272      0.053265
     -5.85312     -1.32911      7.24006        -0.001900     -0.008932     -0.001919
     -1.74732      5.95681      7.16542         0.031246      0.016947     -0.059342
      3.38100      1.19154      3.40468        -0.029407     -0.103271      0.257555
      3.69267      0.89483      6.60051        -0.022280     -0.018967     -0.131031
      4.54154      3.39027      6.99019        -0.016189     -0.012476     -0.003865
     -4.60338     -1.83949      8.14771        -0.000695      0.005677     -0.008897
     -1.87307     -0.25022      8.20128        -0.004035     -0.020843     -0.002434
     -1.86733     -0.30505     11.36207         0.009574      0.000799     -0.007948
     -0.66193      5.02884      6.38312         0.044016     -0.050470     -0.053460
     -0.60906      1.96286      6.47306        -0.045725      0.019545      0.001530
     -0.57092      1.97032      3.34237        -0.074341      0.039216      0.012421
      0.72930     -1.93771      8.22327        -0.032874     -0.039324     -0.009931
      0.75609     -1.94209     11.43854        -0.007943      0.000747     -0.009077
      0.88432     -4.99626      8.30402         0.035888      0.002240      0.021983
      2.09036      0.23260      3.37738        -0.008715     -0.040824     -0.306332
      4.92940      1.87934      6.46450         0.018298      0.018267     -0.014743
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.70635000 eV

  ML energy  without entropy=     -319.70635000  ML energy(sigma->0) =     -319.70635000

      MLFF:  cpu time      0.0115: real time      0.0120
     LOOP+:  cpu time      0.0115: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.32395947 E(eV): -.31970635E+03


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




--------------------------------------- Ionic step      202  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.03126   -13.69053   -12.70406     1.08271    -0.52211    -0.22024
  in kB     -27.94084   -27.26235   -25.29796     2.15603    -1.03970    -0.43857
  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.   -27.941     -27.262     -25.298       2.156      -1.040      -0.439
  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)
 -----------------------------------------------------------------------------------
      2.12523      0.23068      6.52550         0.006945      0.029864      0.318284
      0.30876     -4.23402      4.75229        -0.141096     -0.409645     -0.175744
      1.32219     -2.10483      4.81183         0.609119      1.485166      0.042808
      0.28954     -1.98003      5.15536         0.095874      0.036651     -0.010127
      1.43836     -2.41401      3.77351         0.013888      0.074716      0.079374
      1.95816     -2.63242      5.52195         0.008717      0.112232     -0.043572
     -5.02657     -1.76536      9.71705        -0.006038     -0.004217     -0.004118
     -4.20333     -3.37957      7.78949         0.010152     -0.010618      0.006150
     -3.33607     -0.86900      7.87031         0.015069     -0.036460     -0.016929
     -1.75306      0.12695      9.79156         0.043648     -0.066105     -0.001485
     -1.74435      1.34346      2.42576        -0.005575     -0.019227     -0.001239
     -1.71282      1.11805      7.34195         0.049775     -0.051949     -0.041935
     -1.04140      1.89674      4.89511         0.005399      0.005187      0.001021
     -0.78431      3.52127      6.96715         0.035102     -0.001699     -0.002760
     -0.73826     -1.33764      7.78519         0.012903      0.006427     -0.001397
     -0.52685     -1.04492     11.90059        -0.003501     -0.007008      0.002698
     -4.51897      1.89519      9.65333        -0.432111     -0.298948      0.035689
      0.72382     -3.49478      7.69896        -0.024018     -0.018219      0.092902
      0.84483      5.57161      6.65925        -0.011295      0.015288      0.006220
      0.77392      1.09710      3.08877        -0.000055     -0.035619      0.153870
      0.88097     -1.86679      9.83208         0.007613      0.007220     -0.004147
      0.88113      1.42287      6.68076         0.010172     -0.036729     -0.135188
      1.47688     -4.92208      9.80506        -0.009264     -0.020805      0.012010
      1.92762     -1.14678      7.53244         0.000573      0.008104      0.017480
      1.92582     -0.58710      4.84587        -0.173895     -0.528562     -0.067636
     -2.09126      1.05328     12.22972        -0.013413     -0.042431      0.053392
     -5.85312     -1.32912      7.24006        -0.001908     -0.008956     -0.001926
     -1.74731      5.95682      7.16539         0.031318      0.016978     -0.059845
      3.38098      1.19149      3.40482        -0.029144     -0.103311      0.258039
      3.69266      0.89482      6.60044        -0.022146     -0.018911     -0.131262
      4.54154      3.39026      6.99019        -0.016243     -0.012481     -0.003878
     -4.60338     -1.83949      8.14771        -0.000707      0.005624     -0.008958
     -1.87307     -0.25023      8.20128        -0.003987     -0.021037     -0.002481
     -1.86732     -0.30505     11.36207         0.009639      0.000699     -0.007906
     -0.66192      5.02882      6.38310         0.044222     -0.050647     -0.053672
     -0.60908      1.96287      6.47306        -0.045710      0.019515      0.001399
     -0.57094      1.97033      3.34237        -0.074477      0.039233      0.012502
      0.72929     -1.93772      8.22326        -0.032998     -0.039433     -0.009837
      0.75609     -1.94209     11.43853        -0.007971      0.000707     -0.009113
      0.88433     -4.99626      8.30403         0.035798      0.002000      0.022252
      2.09035      0.23259      3.37728        -0.008641     -0.040825     -0.306106
      4.92941      1.87934      6.46449         0.018266      0.018231     -0.014829
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.70897805 eV

  ML energy  without entropy=     -319.70897805  ML energy(sigma->0) =     -319.70897805

      MLFF:  cpu time      0.0107: real time      0.0125
     LOOP+:  cpu time      0.0107: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.32538365 E(eV): -.31970898E+03


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




--------------------------------------- Ionic step      203  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02897   -13.68198   -12.69940     1.08168    -0.52057    -0.22046
  in kB     -27.93629   -27.24531   -25.28869     2.15397    -1.03663    -0.43901
  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.   -27.936     -27.245     -25.289       2.154      -1.037      -0.439
  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)
 -----------------------------------------------------------------------------------
      2.12524      0.23069      6.52561         0.007012      0.029877      0.318348
      0.30866     -4.23432      4.75216        -0.141721     -0.408753     -0.176295
      1.32263     -2.10376      4.81186         0.606808      1.479373      0.042818
      0.28982     -1.97992      5.15533         0.096011      0.037265     -0.009996
      1.43840     -2.41379      3.77374         0.014010      0.075100      0.079297
      1.95819     -2.63210      5.52182         0.009026      0.112647     -0.043443
     -5.02657     -1.76536      9.71705        -0.006039     -0.004221     -0.004192
     -4.20332     -3.37957      7.78949         0.010177     -0.010614      0.006150
     -3.33607     -0.86902      7.87030         0.015103     -0.036523     -0.016956
     -1.75304      0.12691      9.79156         0.043841     -0.066363     -0.001502
     -1.74436      1.34345      2.42575        -0.005613     -0.019288     -0.001230
     -1.71279      1.11802      7.34192         0.049878     -0.052133     -0.042017
     -1.04139      1.89674      4.89511         0.005275      0.005270      0.001031
     -0.78429      3.52127      6.96715         0.035256     -0.001744     -0.002758
     -0.73826     -1.33764      7.78519         0.012952      0.006403     -0.001451
     -0.52686     -1.04492     11.90059        -0.003490     -0.007050      0.002727
     -4.51921      1.89503      9.65335        -0.432065     -0.298748      0.035819
      0.72381     -3.49479      7.69901        -0.024143     -0.018306      0.093138
      0.84482      5.57162      6.65925        -0.011297      0.015340      0.006219
      0.77392      1.09708      3.08886        -0.000246     -0.035525      0.154094
      0.88098     -1.86679      9.83207         0.007636      0.007260     -0.004137
      0.88114      1.42285      6.68068         0.010069     -0.036651     -0.135457
      1.47688     -4.92209      9.80507        -0.009151     -0.020836      0.012069
      1.92762     -1.14678      7.53245         0.000605      0.008017      0.017784
      1.92573     -0.58739      4.84584        -0.172155     -0.523659     -0.067841
     -2.09127      1.05326     12.22975        -0.013458     -0.042588      0.053516
     -5.85312     -1.32912      7.24006        -0.001916     -0.008979     -0.001934
     -1.74729      5.95683      7.16535         0.031387      0.017008     -0.060350
      3.38096      1.19143      3.40496        -0.028875     -0.103343      0.258511
      3.69265      0.89481      6.60036        -0.022007     -0.018853     -0.131486
      4.54153      3.39025      6.99018        -0.016298     -0.012486     -0.003890
     -4.60338     -1.83949      8.14771        -0.000718      0.005569     -0.009020
     -1.87307     -0.25024      8.20128        -0.003939     -0.021230     -0.002529
     -1.86732     -0.30505     11.36206         0.009702      0.000598     -0.007862
     -0.66191      5.02881      6.38308         0.044427     -0.050821     -0.053883
     -0.60909      1.96287      6.47306        -0.045691      0.019483      0.001265
     -0.57097      1.97034      3.34238        -0.074608      0.039247      0.012583
      0.72928     -1.93773      8.22326        -0.033121     -0.039542     -0.009740
      0.75608     -1.94209     11.43853        -0.007999      0.000667     -0.009148
      0.88434     -4.99626      8.30404         0.035703      0.001756      0.022523
      2.09035      0.23258      3.37719        -0.008563     -0.040816     -0.305862
      4.92941      1.87935      6.46449         0.018233      0.018194     -0.014915
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.71159660 eV

  ML energy  without entropy=     -319.71159660  ML energy(sigma->0) =     -319.71159660

      MLFF:  cpu time      0.0105: real time      0.0122
     LOOP+:  cpu time      0.0105: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.32680813 E(eV): -.31971160E+03


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




--------------------------------------- Ionic step      204  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02663   -13.67324   -12.69470     1.08069    -0.51904    -0.22069
  in kB     -27.93163   -27.22791   -25.27932     2.15201    -1.03358    -0.43946
  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.   -27.932     -27.227     -25.279       2.152      -1.034      -0.439
  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)
 -----------------------------------------------------------------------------------
      2.12524      0.23070      6.52571         0.007081      0.029893      0.318393
      0.30856     -4.23462      4.75204        -0.142347     -0.407846     -0.176842
      1.32307     -2.10268      4.81189         0.604441      1.473434      0.042825
      0.29010     -1.97981      5.15530         0.096136      0.037881     -0.009861
      1.43845     -2.41358      3.77397         0.014132      0.075478      0.079209
      1.95821     -2.63177      5.52170         0.009341      0.113054     -0.043306
     -5.02658     -1.76536      9.71704        -0.006040     -0.004226     -0.004267
     -4.20331     -3.37958      7.78950         0.010202     -0.010610      0.006150
     -3.33606     -0.86904      7.87029         0.015137     -0.036584     -0.016983
     -1.75301      0.12688      9.79156         0.044033     -0.066620     -0.001518
     -1.74436      1.34344      2.42575        -0.005651     -0.019349     -0.001220
     -1.71277      1.11799      7.34190         0.049978     -0.052317     -0.042099
     -1.04139      1.89675      4.89511         0.005148      0.005354      0.001042
     -0.78428      3.52127      6.96715         0.035410     -0.001790     -0.002755
     -0.73825     -1.33764      7.78519         0.013000      0.006378     -0.001506
     -0.52686     -1.04493     11.90059        -0.003479     -0.007093      0.002756
     -4.51944      1.89486      9.65337        -0.432006     -0.298539      0.035949
      0.72380     -3.49480      7.69906        -0.024268     -0.018392      0.093370
      0.84481      5.57162      6.65926        -0.011298      0.015390      0.006217
      0.77392      1.09706      3.08894        -0.000441     -0.035428      0.154309
      0.88098     -1.86678      9.83207         0.007659      0.007301     -0.004126
      0.88114      1.42283      6.68061         0.009963     -0.036569     -0.135719
      1.47687     -4.92210      9.80507        -0.009034     -0.020865      0.012127
      1.92762     -1.14678      7.53246         0.000637      0.007928      0.018091
      1.92563     -0.58767      4.84580        -0.170375     -0.518649     -0.068040
     -2.09127      1.05324     12.22977        -0.013502     -0.042745      0.053638
     -5.85313     -1.32913      7.24006        -0.001923     -0.009002     -0.001941
     -1.74727      5.95684      7.16532         0.031454      0.017039     -0.060857
      3.38095      1.19137      3.40510        -0.028599     -0.103367      0.258970
      3.69263      0.89480      6.60029        -0.021865     -0.018792     -0.131702
      4.54152      3.39025      6.99018        -0.016351     -0.012489     -0.003903
     -4.60338     -1.83948      8.14770        -0.000729      0.005514     -0.009082
     -1.87307     -0.25024      8.20128        -0.003889     -0.021424     -0.002578
     -1.86732     -0.30505     11.36206         0.009766      0.000497     -0.007818
     -0.66189      5.02879      6.38307         0.044632     -0.050994     -0.054093
     -0.60910      1.96288      6.47306        -0.045668      0.019449      0.001130
     -0.57099      1.97035      3.34238        -0.074735      0.039258      0.012664
      0.72927     -1.93775      8.22326        -0.033244     -0.039649     -0.009640
      0.75608     -1.94209     11.43853        -0.008027      0.000625     -0.009183
      0.88435     -4.99626      8.30404         0.035604      0.001508      0.022796
      2.09035      0.23256      3.37709        -0.008482     -0.040798     -0.305600
      4.92942      1.87935      6.46448         0.018199      0.018155     -0.015001
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.71420547 eV

  ML energy  without entropy=     -319.71420547  ML energy(sigma->0) =     -319.71420547

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.32823297 E(eV): -.31971421E+03


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




--------------------------------------- Ionic step      205  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02424   -13.66432   -12.68995     1.07975    -0.51753    -0.22092
  in kB     -27.92686   -27.21015   -25.26985     2.15013    -1.03056    -0.43993
  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.   -27.927     -27.210     -25.270       2.150      -1.031      -0.440
  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)
 -----------------------------------------------------------------------------------
      2.12524      0.23071      6.52581         0.007152      0.029913      0.318420
      0.30845     -4.23491      4.75191        -0.142975     -0.406926     -0.177385
      1.32351     -2.10161      4.81192         0.602018      1.467353      0.042831
      0.29038     -1.97970      5.15527         0.096250      0.038498     -0.009722
      1.43849     -2.41336      3.77420         0.014255      0.075851      0.079110
      1.95824     -2.63144      5.52157         0.009662      0.113454     -0.043162
     -5.02658     -1.76537      9.71704        -0.006040     -0.004232     -0.004343
     -4.20331     -3.37958      7.78950         0.010226     -0.010605      0.006149
     -3.33605     -0.86906      7.87028         0.015171     -0.036644     -0.017009
     -1.75299      0.12684      9.79155         0.044223     -0.066875     -0.001534
     -1.74436      1.34343      2.42575        -0.005690     -0.019408     -0.001211
     -1.71274      1.11797      7.34188         0.050075     -0.052500     -0.042178
     -1.04139      1.89675      4.89511         0.005019      0.005440      0.001053
     -0.78426      3.52127      6.96715         0.035563     -0.001835     -0.002752
     -0.73824     -1.33763      7.78519         0.013048      0.006352     -0.001561
     -0.52686     -1.04493     11.90060        -0.003468     -0.007137      0.002785
     -4.51968      1.89470      9.65339        -0.431933     -0.298322      0.036077
      0.72378     -3.49481      7.69911        -0.024392     -0.018477      0.093598
      0.84481      5.57163      6.65926        -0.011297      0.015439      0.006215
      0.77392      1.09704      3.08902        -0.000638     -0.035327      0.154515
      0.88098     -1.86678      9.83207         0.007682      0.007341     -0.004114
      0.88115      1.42281      6.68053         0.009855     -0.036484     -0.135974
      1.47687     -4.92211      9.80508        -0.008915     -0.020893      0.012185
      1.92762     -1.14677      7.53247         0.000670      0.007838      0.018401
      1.92554     -0.58796      4.84576        -0.168554     -0.513532     -0.068232
     -2.09128      1.05322     12.22980        -0.013546     -0.042900      0.053757
     -5.85313     -1.32913      7.24006        -0.001931     -0.009025     -0.001949
     -1.74725      5.95685      7.16529         0.031520      0.017070     -0.061365
      3.38093      1.19132      3.40524        -0.028318     -0.103383      0.259416
      3.69262      0.89479      6.60022        -0.021718     -0.018730     -0.131910
      4.54151      3.39024      6.99018        -0.016404     -0.012491     -0.003915
     -4.60338     -1.83948      8.14770        -0.000740      0.005457     -0.009144
     -1.87307     -0.25025      8.20128        -0.003838     -0.021619     -0.002627
     -1.86732     -0.30505     11.36206         0.009829      0.000395     -0.007772
     -0.66188      5.02877      6.38305         0.044836     -0.051163     -0.054303
     -0.60912      1.96288      6.47306        -0.045641      0.019413      0.000992
     -0.57101      1.97036      3.34238        -0.074858      0.039265      0.012746
      0.72926     -1.93776      8.22325        -0.033365     -0.039755     -0.009537
      0.75608     -1.94209     11.43852        -0.008054      0.000583     -0.009217
      0.88436     -4.99626      8.30405         0.035500      0.001256      0.023071
      2.09035      0.23255      3.37700        -0.008397     -0.040771     -0.305319
      4.92943      1.87936      6.46448         0.018162      0.018114     -0.015087
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.71680447 eV

  ML energy  without entropy=     -319.71680447  ML energy(sigma->0) =     -319.71680447

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.32965817 E(eV): -.31971680E+03


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




--------------------------------------- Ionic step      206  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02179   -13.65522   -12.68514     1.07885    -0.51602    -0.22116
  in kB     -27.92199   -27.19203   -25.26029     2.14834    -1.02757    -0.44041
  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.   -27.922     -27.192     -25.260       2.149      -1.028      -0.440
  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)
 -----------------------------------------------------------------------------------
      2.12524      0.23071      6.52591         0.007224      0.029935      0.318430
      0.30835     -4.23521      4.75178        -0.143604     -0.405991     -0.177925
      1.32395     -2.10054      4.81195         0.599539      1.461127      0.042835
      0.29066     -1.97959      5.15525         0.096352      0.039116     -0.009580
      1.43853     -2.41313      3.77443         0.014377      0.076218      0.078999
      1.95827     -2.63111      5.52145         0.009988      0.113845     -0.043010
     -5.02658     -1.76537      9.71704        -0.006040     -0.004238     -0.004420
     -4.20330     -3.37959      7.78950         0.010249     -0.010598      0.006148
     -3.33604     -0.86908      7.87027         0.015205     -0.036703     -0.017035
     -1.75296      0.12680      9.79155         0.044413     -0.067128     -0.001551
     -1.74437      1.34342      2.42575        -0.005728     -0.019467     -0.001201
     -1.71271      1.11794      7.34186         0.050170     -0.052681     -0.042255
     -1.04139      1.89675      4.89511         0.004886      0.005526      0.001064
     -0.78424      3.52127      6.96714         0.035715     -0.001881     -0.002748
     -0.73824     -1.33763      7.78519         0.013096      0.006325     -0.001617
     -0.52686     -1.04494     11.90060        -0.003456     -0.007180      0.002815
     -4.51991      1.89454      9.65341        -0.431848     -0.298097      0.036205
      0.72377     -3.49482      7.69916        -0.024516     -0.018562      0.093821
      0.84480      5.57164      6.65926        -0.011296      0.015487      0.006212
      0.77392      1.09702      3.08911        -0.000839     -0.035223      0.154711
      0.88099     -1.86678      9.83207         0.007704      0.007382     -0.004102
      0.88116      1.42279      6.68046         0.009745     -0.036395     -0.136221
      1.47686     -4.92212      9.80509        -0.008793     -0.020919      0.012242
      1.92762     -1.14677      7.53248         0.000703      0.007746      0.018712
      1.92545     -0.58824      4.84573        -0.166692     -0.508308     -0.068418
     -2.09129      1.05319     12.22983        -0.013588     -0.043054      0.053875
     -5.85313     -1.32914      7.24006        -0.001939     -0.009047     -0.001956
     -1.74724      5.95686      7.16525         0.031583      0.017101     -0.061875
      3.38092      1.19126      3.40538        -0.028029     -0.103391      0.259850
      3.69261      0.89478      6.60015        -0.021568     -0.018665     -0.132110
      4.54150      3.39023      6.99018        -0.016457     -0.012492     -0.003927
     -4.60338     -1.83948      8.14770        -0.000751      0.005400     -0.009207
     -1.87307     -0.25026      8.20128        -0.003787     -0.021814     -0.002676
     -1.86731     -0.30505     11.36206         0.009891      0.000292     -0.007725
     -0.66186      5.02876      6.38303         0.045039     -0.051331     -0.054511
     -0.60913      1.96289      6.47306        -0.045610      0.019374      0.000852
     -0.57104      1.97038      3.34239        -0.074976      0.039269      0.012828
      0.72925     -1.93777      8.22325        -0.033486     -0.039859     -0.009432
      0.75608     -1.94209     11.43852        -0.008082      0.000540     -0.009251
      0.88437     -4.99626      8.30406         0.035392      0.001001      0.023347
      2.09034      0.23254      3.37690        -0.008309     -0.040733     -0.305020
      4.92943      1.87937      6.46447         0.018124      0.018071     -0.015173
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.71939343 eV

  ML energy  without entropy=     -319.71939343  ML energy(sigma->0) =     -319.71939343

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.33108378 E(eV): -.31971939E+03


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




--------------------------------------- Ionic step      207  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01929   -13.64593   -12.68029     1.07800    -0.51453    -0.22141
  in kB     -27.91700   -27.17354   -25.25062     2.14665    -1.02460    -0.44090
  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.   -27.917     -27.173     -25.251       2.147      -1.025      -0.441
  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)
 -----------------------------------------------------------------------------------
      2.12525      0.23072      6.52602         0.007299      0.029960      0.318421
      0.30825     -4.23551      4.75165        -0.144233     -0.405041     -0.178462
      1.32439     -2.09947      4.81198         0.597005      1.454758      0.042837
      0.29094     -1.97948      5.15522         0.096441      0.039736     -0.009434
      1.43857     -2.41291      3.77466         0.014500      0.076580      0.078876
      1.95830     -2.63078      5.52132         0.010320      0.114227     -0.042851
     -5.02659     -1.76537      9.71704        -0.006040     -0.004244     -0.004498
     -4.20330     -3.37960      7.78951         0.010271     -0.010591      0.006146
     -3.33603     -0.86910      7.87026         0.015238     -0.036760     -0.017061
     -1.75294      0.12677      9.79155         0.044602     -0.067380     -0.001567
     -1.74437      1.34341      2.42575        -0.005767     -0.019525     -0.001190
     -1.71269      1.11791      7.34183         0.050263     -0.052861     -0.042331
     -1.04138      1.89676      4.89511         0.004750      0.005613      0.001075
     -0.78422      3.52127      6.96714         0.035867     -0.001926     -0.002744
     -0.73823     -1.33763      7.78519         0.013143      0.006298     -0.001674
     -0.52686     -1.04494     11.90060        -0.003445     -0.007223      0.002844
     -4.52015      1.89437      9.65342        -0.431749     -0.297864      0.036332
      0.72376     -3.49483      7.69922        -0.024639     -0.018646      0.094039
      0.84479      5.57165      6.65927        -0.011293      0.015534      0.006209
      0.77392      1.09700      3.08919        -0.001042     -0.035115      0.154898
      0.88099     -1.86677      9.83207         0.007726      0.007423     -0.004088
      0.88116      1.42277      6.68039         0.009632     -0.036302     -0.136462
      1.47686     -4.92213      9.80509        -0.008667     -0.020943      0.012300
      1.92762     -1.14676      7.53249         0.000735      0.007653      0.019026
      1.92535     -0.58852      4.84569        -0.164789     -0.502977     -0.068597
     -2.09130      1.05317     12.22986        -0.013630     -0.043207      0.053990
     -5.85313     -1.32914      7.24006        -0.001947     -0.009070     -0.001964
     -1.74722      5.95687      7.16522         0.031644      0.017132     -0.062386
      3.38090      1.19120      3.40553        -0.027734     -0.103392      0.260271
      3.69260      0.89477      6.60008        -0.021414     -0.018597     -0.132303
      4.54149      3.39023      6.99017        -0.016509     -0.012491     -0.003938
     -4.60338     -1.83948      8.14769        -0.000763      0.005341     -0.009271
     -1.87307     -0.25026      8.20128        -0.003735     -0.022010     -0.002726
     -1.86731     -0.30505     11.36205         0.009953      0.000189     -0.007676
     -0.66185      5.02874      6.38302         0.045242     -0.051496     -0.054717
     -0.60915      1.96290      6.47306        -0.045576      0.019332      0.000711
     -0.57106      1.97039      3.34239        -0.075089      0.039269      0.012910
      0.72924     -1.93778      8.22325        -0.033606     -0.039962     -0.009323
      0.75607     -1.94209     11.43852        -0.008109      0.000496     -0.009285
      0.88438     -4.99626      8.30407         0.035278      0.000742      0.023625
      2.09034      0.23253      3.37681        -0.008217     -0.040685     -0.304703
      4.92944      1.87937      6.46447         0.018084      0.018027     -0.015260
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.72197216 eV

  ML energy  without entropy=     -319.72197216  ML energy(sigma->0) =     -319.72197216

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.33250982 E(eV): -.31972197E+03


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




--------------------------------------- Ionic step      208  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01673   -13.63647   -12.67538     1.07719    -0.51305    -0.22166
  in kB     -27.91191   -27.15468   -25.24086     2.14504    -1.02166    -0.44141
  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.   -27.912     -27.154     -25.241       2.145      -1.022      -0.441
  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)
 -----------------------------------------------------------------------------------
      2.12525      0.23073      6.52612         0.007375      0.029989      0.318393
      0.30814     -4.23580      4.75152        -0.144864     -0.404078     -0.178995
      1.32483     -2.09840      4.81201         0.594415      1.448246      0.042838
      0.29122     -1.97936      5.15519         0.096519      0.040356     -0.009284
      1.43861     -2.41269      3.77489         0.014623      0.076935      0.078742
      1.95833     -2.63045      5.52119         0.010658      0.114601     -0.042684
     -5.02659     -1.76537      9.71703        -0.006039     -0.004252     -0.004577
     -4.20329     -3.37960      7.78951         0.010292     -0.010582      0.006143
     -3.33602     -0.86912      7.87025         0.015271     -0.036817     -0.017086
     -1.75292      0.12673      9.79155         0.044790     -0.067630     -0.001584
     -1.74437      1.34340      2.42575        -0.005806     -0.019582     -0.001179
     -1.71266      1.11788      7.34181         0.050353     -0.053040     -0.042404
     -1.04138      1.89676      4.89511         0.004612      0.005702      0.001086
     -0.78420      3.52127      6.96714         0.036018     -0.001972     -0.002739
     -0.73822     -1.33762      7.78519         0.013190      0.006270     -0.001731
     -0.52686     -1.04494     11.90060        -0.003432     -0.007267      0.002874
     -4.52039      1.89421      9.65344        -0.431638     -0.297622      0.036458
      0.72374     -3.49484      7.69927        -0.024762     -0.018729      0.094252
      0.84479      5.57166      6.65927        -0.011289      0.015580      0.006205
      0.77392      1.09698      3.08928        -0.001249     -0.035005      0.155075
      0.88100     -1.86677      9.83206         0.007748      0.007463     -0.004074
      0.88117      1.42275      6.68031         0.009517     -0.036204     -0.136695
      1.47685     -4.92214      9.80510        -0.008537     -0.020966      0.012358
      1.92762     -1.14676      7.53250         0.000769      0.007558      0.019341
      1.92526     -0.58880      4.84565        -0.162845     -0.497540     -0.068770
     -2.09130      1.05314     12.22989        -0.013671     -0.043359      0.054102
     -5.85313     -1.32915      7.24006        -0.001955     -0.009092     -0.001972
     -1.74720      5.95688      7.16519         0.031702      0.017163     -0.062898
      3.38089      1.19115      3.40567        -0.027433     -0.103384      0.260679
      3.69259      0.89476      6.60000        -0.021256     -0.018528     -0.132487
      4.54148      3.39022      6.99017        -0.016560     -0.012490     -0.003950
     -4.60338     -1.83948      8.14769        -0.000774      0.005281     -0.009334
     -1.87308     -0.25027      8.20128        -0.003681     -0.022206     -0.002776
     -1.86731     -0.30505     11.36205         0.010014      0.000085     -0.007627
     -0.66184      5.02873      6.38300         0.045444     -0.051659     -0.054923
     -0.60916      1.96290      6.47306        -0.045538      0.019289      0.000567
     -0.57108      1.97040      3.34240        -0.075198      0.039265      0.012993
      0.72923     -1.93780      8.22324        -0.033725     -0.040064     -0.009212
      0.75607     -1.94209     11.43852        -0.008136      0.000451     -0.009318
      0.88439     -4.99626      8.30407         0.035160      0.000480      0.023906
      2.09034      0.23251      3.37671        -0.008121     -0.040627     -0.304368
      4.92944      1.87938      6.46447         0.018043      0.017980     -0.015346
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.72454050 eV

  ML energy  without entropy=     -319.72454050  ML energy(sigma->0) =     -319.72454050

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.33393631 E(eV): -.31972454E+03


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




--------------------------------------- Ionic step      209  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01411   -13.62681   -12.67043     1.07643    -0.51159    -0.22192
  in kB     -27.90671   -27.13546   -25.23099     2.14353    -1.01874    -0.44192
  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.   -27.907     -27.135     -25.231       2.144      -1.019      -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)
 -----------------------------------------------------------------------------------
      2.12525      0.23074      6.52623         0.007452      0.030021      0.318348
      0.30803     -4.23610      4.75139        -0.145496     -0.403101     -0.179524
      1.32527     -2.09733      4.81205         0.591770      1.441593      0.042837
      0.29151     -1.97924      5.15516         0.096584      0.040978     -0.009131
      1.43865     -2.41246      3.77512         0.014746      0.077284      0.078595
      1.95836     -2.63011      5.52107         0.011001      0.114966     -0.042510
     -5.02659     -1.76538      9.71703        -0.006039     -0.004260     -0.004658
     -4.20329     -3.37961      7.78951         0.010313     -0.010573      0.006140
     -3.33602     -0.86914      7.87024         0.015303     -0.036872     -0.017110
     -1.75289      0.12669      9.79155         0.044977     -0.067878     -0.001601
     -1.74437      1.34339      2.42575        -0.005846     -0.019638     -0.001168
     -1.71263      1.11785      7.34179         0.050440     -0.053218     -0.042476
     -1.04138      1.89676      4.89511         0.004470      0.005792      0.001098
     -0.78418      3.52127      6.96714         0.036168     -0.002017     -0.002733
     -0.73821     -1.33762      7.78519         0.013237      0.006241     -0.001789
     -0.52687     -1.04495     11.90060        -0.003420     -0.007310      0.002904
     -4.52063      1.89404      9.65346        -0.431514     -0.297373      0.036584
      0.72373     -3.49485      7.69932        -0.024884     -0.018812      0.094461
      0.84478      5.57167      6.65928        -0.011284      0.015625      0.006200
      0.77392      1.09696      3.08936        -0.001459     -0.034891      0.155243
      0.88100     -1.86676      9.83206         0.007769      0.007504     -0.004059
      0.88117      1.42273      6.68023         0.009399     -0.036103     -0.136920
      1.47685     -4.92216      9.80511        -0.008405     -0.020987      0.012415
      1.92762     -1.14675      7.53251         0.000802      0.007461      0.019659
      1.92517     -0.58907      4.84561        -0.160861     -0.491998     -0.068936
     -2.09131      1.05312     12.22992        -0.013711     -0.043510      0.054212
     -5.85313     -1.32915      7.24005        -0.001963     -0.009114     -0.001980
     -1.74718      5.95689      7.16515         0.031759      0.017195     -0.063411
      3.38087      1.19109      3.40581        -0.027125     -0.103369      0.261074
      3.69257      0.89475      6.59993        -0.021094     -0.018456     -0.132664
      4.54147      3.39021      6.99017        -0.016611     -0.012487     -0.003961
     -4.60338     -1.83948      8.14769        -0.000785      0.005220     -0.009399
     -1.87308     -0.25028      8.20128        -0.003627     -0.022402     -0.002827
     -1.86730     -0.30505     11.36205         0.010075     -0.000020     -0.007576
     -0.66182      5.02871      6.38298         0.045646     -0.051819     -0.055128
     -0.60918      1.96291      6.47306        -0.045495      0.019242      0.000421
     -0.57111      1.97041      3.34240        -0.075302      0.039258      0.013076
      0.72922     -1.93781      8.22324        -0.033842     -0.040165     -0.009098
      0.75607     -1.94209     11.43851        -0.008163      0.000406     -0.009351
      0.88441     -4.99625      8.30408         0.035037      0.000213      0.024188
      2.09034      0.23250      3.37662        -0.008022     -0.040559     -0.304014
      4.92945      1.87938      6.46446         0.018000      0.017931     -0.015433
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.72709826 eV

  ML energy  without entropy=     -319.72709826  ML energy(sigma->0) =     -319.72709826

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.33536330 E(eV): -.31972710E+03


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




--------------------------------------- Ionic step      210  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01148   -13.61701   -12.66551     1.07573    -0.51014    -0.22224
  in kB     -27.90146   -27.11593   -25.22119     2.14213    -1.01586    -0.44256
  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.   -27.901     -27.116     -25.221       2.142      -1.016      -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)
 -----------------------------------------------------------------------------------
      2.12525      0.23075      6.52633         0.007532      0.030057      0.318284
      0.30793     -4.23640      4.75125        -0.146129     -0.402109     -0.180050
      1.32571     -2.09626      4.81208         0.589070      1.434797      0.042834
      0.29180     -1.97912      5.15513         0.096636      0.041599     -0.008975
      1.43870     -2.41223      3.77536         0.014868      0.077631      0.078437
      1.95839     -2.62977      5.52094         0.011349      0.115322     -0.042328
     -5.02660     -1.76538      9.71703        -0.006036     -0.004272     -0.004739
     -4.20328     -3.37961      7.78952         0.010332     -0.010562      0.006136
     -3.33601     -0.86916      7.87023         0.015335     -0.036926     -0.017134
     -1.75287      0.12666      9.79155         0.045163     -0.068124     -0.001618
     -1.74438      1.34337      2.42575        -0.005872     -0.019692     -0.001136
     -1.71260      1.11782      7.34176         0.050524     -0.053394     -0.042545
     -1.04138      1.89677      4.89511         0.004325      0.005883      0.001109
     -0.78416      3.52126      6.96714         0.036318     -0.002063     -0.002727
     -0.73821     -1.33762      7.78519         0.013283      0.006211     -0.001848
     -0.52687     -1.04495     11.90060        -0.003407     -0.007354      0.002935
     -4.52087      1.89388      9.65349        -0.431376     -0.297115      0.036708
      0.72372     -3.49486      7.69937        -0.025005     -0.018894      0.094665
      0.84478      5.57167      6.65928        -0.011277      0.015669      0.006195
      0.77392      1.09694      3.08945        -0.001672     -0.034774      0.155402
      0.88101     -1.86676      9.83206         0.007790      0.007545     -0.004043
      0.88118      1.42271      6.68016         0.009265     -0.035998     -0.137158
      1.47684     -4.92217      9.80511        -0.008269     -0.021006      0.012472
      1.92762     -1.14675      7.53252         0.000836      0.007363      0.019979
      1.92508     -0.58935      4.84557        -0.158836     -0.486350     -0.069094
     -2.09132      1.05310     12.22995        -0.013750     -0.043659      0.054320
     -5.85313     -1.32916      7.24005        -0.001972     -0.009136     -0.001988
     -1.74717      5.95690      7.16512         0.031813      0.017226     -0.063926
      3.38086      1.19103      3.40596        -0.026811     -0.103345      0.261456
      3.69256      0.89474      6.59986        -0.020928     -0.018382     -0.132832
      4.54146      3.39021      6.99017        -0.016661     -0.012483     -0.003972
     -4.60338     -1.83947      8.14769        -0.000796      0.005158     -0.009463
     -1.87308     -0.25028      8.20127        -0.003572     -0.022599     -0.002878
     -1.86730     -0.30505     11.36205         0.010136     -0.000125     -0.007524
     -0.66181      5.02869      6.38296         0.045846     -0.051976     -0.055331
     -0.60919      1.96291      6.47306        -0.045449      0.019193      0.000274
     -0.57113      1.97043      3.34240        -0.075401      0.039248      0.013158
      0.72921     -1.93782      8.22324        -0.033959     -0.040264     -0.008980
      0.75607     -1.94209     11.43851        -0.008190      0.000360     -0.009383
      0.88442     -4.99625      8.30409         0.034909     -0.000057      0.024472
      2.09033      0.23249      3.37652        -0.007918     -0.040480     -0.303643
      4.92945      1.87939      6.46446         0.017954      0.017881     -0.015520
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.72964527 eV

  ML energy  without entropy=     -319.72964527  ML energy(sigma->0) =     -319.72964527

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.33679081 E(eV): -.31972965E+03


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




--------------------------------------- Ionic step      211  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00875   -13.60699   -12.66045     1.07506    -0.50871    -0.22252
  in kB     -27.89603   -27.09598   -25.21111     2.14080    -1.01300    -0.44310
  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.   -27.896     -27.096     -25.211       2.141      -1.013      -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)
 -----------------------------------------------------------------------------------
      2.12525      0.23076      6.52644         0.007613      0.030096      0.318201
      0.30782     -4.23670      4.75112        -0.146763     -0.401104     -0.180572
      1.32615     -2.09519      4.81211         0.586316      1.427860      0.042829
      0.29208     -1.97900      5.15511         0.096677      0.042222     -0.008815
      1.43874     -2.41200      3.77559         0.014992      0.077966      0.078267
      1.95842     -2.62943      5.52082         0.011703      0.115669     -0.042138
     -5.02660     -1.76538      9.71703        -0.006034     -0.004282     -0.004822
     -4.20328     -3.37962      7.78952         0.010351     -0.010550      0.006132
     -3.33600     -0.86918      7.87022         0.015367     -0.036978     -0.017158
     -1.75284      0.12662      9.79155         0.045348     -0.068369     -0.001635
     -1.74438      1.34336      2.42575        -0.005913     -0.019747     -0.001124
     -1.71257      1.11779      7.34174         0.050606     -0.053569     -0.042613
     -1.04137      1.89677      4.89511         0.004177      0.005974      0.001121
     -0.78414      3.52126      6.96714         0.036468     -0.002108     -0.002720
     -0.73820     -1.33761      7.78519         0.013329      0.006180     -0.001908
     -0.52687     -1.04496     11.90060        -0.003394     -0.007398      0.002966
     -4.52111      1.89371      9.65351        -0.431226     -0.296849      0.036832
      0.72370     -3.49487      7.69942        -0.025126     -0.018976      0.094864
      0.84477      5.57168      6.65928        -0.011269      0.015712      0.006189
      0.77392      1.09692      3.08954        -0.001887     -0.034653      0.155550
      0.88101     -1.86675      9.83206         0.007811      0.007586     -0.004026
      0.88118      1.42269      6.68008         0.009142     -0.035889     -0.137368
      1.47684     -4.92218      9.80512        -0.008129     -0.021024      0.012529
      1.92762     -1.14675      7.53254         0.000869      0.007263      0.020301
      1.92499     -0.58962      4.84554        -0.156771     -0.480597     -0.069246
     -2.09133      1.05307     12.22998        -0.013788     -0.043807      0.054425
     -5.85313     -1.32916      7.24005        -0.001980     -0.009158     -0.001997
     -1.74715      5.95691      7.16508         0.031865      0.017258     -0.064441
      3.38084      1.19098      3.40610        -0.026490     -0.103314      0.261824
      3.69255      0.89473      6.59978        -0.020758     -0.018306     -0.132993
      4.54145      3.39020      6.99017        -0.016710     -0.012478     -0.003982
     -4.60338     -1.83947      8.14768        -0.000807      0.005095     -0.009529
     -1.87308     -0.25029      8.20127        -0.003516     -0.022796     -0.002930
     -1.86730     -0.30505     11.36204         0.010196     -0.000231     -0.007470
     -0.66179      5.02868      6.38295         0.046046     -0.052131     -0.055534
     -0.60920      1.96292      6.47306        -0.045399      0.019142      0.000124
     -0.57115      1.97044      3.34241        -0.075495      0.039234      0.013242
      0.72920     -1.93783      8.22324        -0.034076     -0.040361     -0.008860
      0.75606     -1.94209     11.43851        -0.008217      0.000313     -0.009415
      0.88443     -4.99625      8.30410         0.034776     -0.000331      0.024758
      2.09033      0.23247      3.37642        -0.007811     -0.040390     -0.303253
      4.92946      1.87939      6.46445         0.017908      0.017828     -0.015606
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.73218136 eV

  ML energy  without entropy=     -319.73218136  ML energy(sigma->0) =     -319.73218136

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.33821888 E(eV): -.31973218E+03


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




--------------------------------------- Ionic step      212  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00597   -13.59678   -12.65533     1.07444    -0.50729    -0.22279
  in kB     -27.89049   -27.07566   -25.20093     2.13957    -1.01017    -0.44365
  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.   -27.890     -27.075     -25.201       2.140      -1.010      -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)
 -----------------------------------------------------------------------------------
      2.12526      0.23077      6.52654         0.007696      0.030139      0.318100
      0.30771     -4.23700      4.75099        -0.147398     -0.400084     -0.181090
      1.32658     -2.09413      4.81214         0.583507      1.420783      0.042823
      0.29237     -1.97888      5.15508         0.096704      0.042844     -0.008651
      1.43879     -2.41177      3.77582         0.015116      0.078295      0.078085
      1.95846     -2.62908      5.52069         0.012062      0.116006     -0.041941
     -5.02660     -1.76538      9.71702        -0.006032     -0.004292     -0.004905
     -4.20327     -3.37963      7.78952         0.010369     -0.010538      0.006127
     -3.33599     -0.86920      7.87021         0.015399     -0.037030     -0.017181
     -1.75282      0.12658      9.79155         0.045532     -0.068611     -0.001653
     -1.74438      1.34335      2.42575        -0.005953     -0.019800     -0.001111
     -1.71255      1.11776      7.34171         0.050685     -0.053743     -0.042679
     -1.04137      1.89677      4.89511         0.004026      0.006068      0.001132
     -0.78412      3.52126      6.96714         0.036616     -0.002154     -0.002713
     -0.73819     -1.33761      7.78518         0.013374      0.006149     -0.001968
     -0.52687     -1.04496     11.90061        -0.003381     -0.007442      0.002997
     -4.52135      1.89355      9.65353        -0.431063     -0.296575      0.036955
      0.72369     -3.49488      7.69948        -0.025246     -0.019057      0.095058
      0.84476      5.57169      6.65929        -0.011260      0.015754      0.006183
      0.77392      1.09690      3.08962        -0.002106     -0.034529      0.155689
      0.88101     -1.86675      9.83205         0.007832      0.007626     -0.004008
      0.88119      1.42267      6.68001         0.009016     -0.035775     -0.137570
      1.47683     -4.92219      9.80513        -0.007986     -0.021040      0.012586
      1.92762     -1.14674      7.53255         0.000903      0.007161      0.020624
      1.92491     -0.58989      4.84550        -0.154666     -0.474740     -0.069389
     -2.09133      1.05305     12.23001        -0.013825     -0.043954      0.054528
     -5.85313     -1.32917      7.24005        -0.001988     -0.009180     -0.002005
     -1.74713      5.95692      7.16505         0.031914      0.017289     -0.064958
      3.38083      1.19092      3.40625        -0.026162     -0.103274      0.262179
      3.69254      0.89472      6.59971        -0.020584     -0.018227     -0.133144
      4.54145      3.39019      6.99016        -0.016759     -0.012472     -0.003993
     -4.60338     -1.83947      8.14768        -0.000818      0.005030     -0.009594
     -1.87308     -0.25030      8.20127        -0.003458     -0.022994     -0.002983
     -1.86729     -0.30505     11.36204         0.010255     -0.000338     -0.007415
     -0.66178      5.02866      6.38293         0.046245     -0.052284     -0.055735
     -0.60922      1.96293      6.47306        -0.045345      0.019088     -0.000028
     -0.57118      1.97045      3.34241        -0.075584      0.039216      0.013325
      0.72918     -1.93785      8.22323        -0.034191     -0.040458     -0.008737
      0.75606     -1.94209     11.43850        -0.008243      0.000266     -0.009446
      0.88444     -4.99625      8.30410         0.034638     -0.000609      0.025045
      2.09033      0.23246      3.37633        -0.007700     -0.040288     -0.302846
      4.92947      1.87940      6.46445         0.017859      0.017774     -0.015693
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.73470635 eV

  ML energy  without entropy=     -319.73470635  ML energy(sigma->0) =     -319.73470635

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.33964752 E(eV): -.31973471E+03


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




--------------------------------------- Ionic step      213  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00313   -13.58639   -12.65017     1.07388    -0.50588    -0.22308
  in kB     -27.88483   -27.05497   -25.19064     2.13844    -1.00737    -0.44422
  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.   -27.885     -27.055     -25.191       2.139      -1.007      -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)
 -----------------------------------------------------------------------------------
      2.12526      0.23078      6.52665         0.007781      0.030186      0.317981
      0.30760     -4.23730      4.75085        -0.148034     -0.399051     -0.181605
      1.32702     -2.09306      4.81217         0.580644      1.413566      0.042815
      0.29266     -1.97875      5.15505         0.096719      0.043467     -0.008484
      1.43883     -2.41154      3.77606         0.015240      0.078617      0.077890
      1.95849     -2.62874      5.52056         0.012427      0.116334     -0.041736
     -5.02661     -1.76539      9.71702        -0.006030     -0.004303     -0.004990
     -4.20326     -3.37963      7.78953         0.010386     -0.010524      0.006122
     -3.33598     -0.86922      7.87020         0.015430     -0.037080     -0.017203
     -1.75279      0.12654      9.79155         0.045715     -0.068852     -0.001670
     -1.74439      1.34334      2.42575        -0.005994     -0.019852     -0.001098
     -1.71252      1.11773      7.34169         0.050761     -0.053915     -0.042743
     -1.04137      1.89678      4.89511         0.003871      0.006162      0.001144
     -0.78410      3.52126      6.96713         0.036764     -0.002199     -0.002705
     -0.73818     -1.33761      7.78518         0.013419      0.006116     -0.002029
     -0.52687     -1.04496     11.90061        -0.003368     -0.007486      0.003028
     -4.52159      1.89338      9.65355        -0.430887     -0.296294      0.037077
      0.72367     -3.49489      7.69953        -0.025365     -0.019137      0.095247
      0.84476      5.57170      6.65929        -0.011250      0.015795      0.006176
      0.77392      1.09688      3.08971        -0.002328     -0.034402      0.155818
      0.88102     -1.86675      9.83205         0.007852      0.007667     -0.003989
      0.88119      1.42265      6.67993         0.008887     -0.035658     -0.137763
      1.47683     -4.92220      9.80514        -0.007839     -0.021054      0.012643
      1.92762     -1.14674      7.53256         0.000938      0.007058      0.020950
      1.92482     -0.59016      4.84546        -0.152520     -0.468780     -0.069526
     -2.09134      1.05302     12.23004        -0.013861     -0.044100      0.054628
     -5.85314     -1.32917      7.24005        -0.001996     -0.009201     -0.002014
     -1.74711      5.95692      7.16501         0.031961      0.017322     -0.065476
      3.38081      1.19086      3.40640        -0.025828     -0.103226      0.262520
      3.69253      0.89471      6.59963        -0.020407     -0.018146     -0.133288
      4.54144      3.39018      6.99016        -0.016807     -0.012465     -0.004003
     -4.60338     -1.83947      8.14768        -0.000829      0.004965     -0.009661
     -1.87308     -0.25031      8.20127        -0.003400     -0.023192     -0.003036
     -1.86729     -0.30505     11.36204         0.010314     -0.000445     -0.007359
     -0.66176      5.02864      6.38291         0.046443     -0.052433     -0.055935
     -0.60923      1.96293      6.47306        -0.045287      0.019032     -0.000183
     -0.57120      1.97046      3.34242        -0.075669      0.039194      0.013409
      0.72917     -1.93786      8.22323        -0.034305     -0.040553     -0.008610
      0.75606     -1.94209     11.43850        -0.008270      0.000217     -0.009477
      0.88445     -4.99626      8.30411         0.034495     -0.000891      0.025335
      2.09033      0.23245      3.37623        -0.007585     -0.040176     -0.302420
      4.92947      1.87941      6.46444         0.017809      0.017717     -0.015780
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.73722009 eV

  ML energy  without entropy=     -319.73722009  ML energy(sigma->0) =     -319.73722009

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.34107678 E(eV): -.31973722E+03


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




--------------------------------------- Ionic step      214  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00023   -13.57581   -12.64494     1.07335    -0.50449    -0.22337
  in kB     -27.87905   -27.03391   -25.18023     2.13740    -1.00460    -0.44480
  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.   -27.879     -27.033     -25.180       2.138      -1.005      -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)
 -----------------------------------------------------------------------------------
      2.12526      0.23079      6.52675         0.007868      0.030237      0.317843
      0.30749     -4.23760      4.75071        -0.148671     -0.398003     -0.182116
      1.32746     -2.09200      4.81221         0.577727      1.406210      0.042806
      0.29295     -1.97862      5.15503         0.096721      0.044090     -0.008313
      1.43888     -2.41130      3.77629         0.015363      0.078932      0.077684
      1.95853     -2.62839      5.52044         0.012797      0.116652     -0.041524
     -5.02661     -1.76539      9.71702        -0.006027     -0.004315     -0.005075
     -4.20326     -3.37964      7.78953         0.010402     -0.010509      0.006115
     -3.33597     -0.86924      7.87019         0.015461     -0.037129     -0.017225
     -1.75276      0.12650      9.79155         0.045897     -0.069091     -0.001688
     -1.74439      1.34333      2.42575        -0.006035     -0.019904     -0.001085
     -1.71249      1.11770      7.34167         0.050835     -0.054086     -0.042805
     -1.04137      1.89678      4.89511         0.003714      0.006257      0.001156
     -0.78408      3.52126      6.96713         0.036912     -0.002244     -0.002697
     -0.73818     -1.33760      7.78518         0.013464      0.006083     -0.002091
     -0.52688     -1.04497     11.90061        -0.003354     -0.007530      0.003059
     -4.52183      1.89321      9.65357        -0.430699     -0.296004      0.037198
      0.72366     -3.49490      7.69958        -0.025484     -0.019216      0.095430
      0.84475      5.57171      6.65929        -0.011238      0.015834      0.006168
      0.77392      1.09686      3.08980        -0.002553     -0.034272      0.155936
      0.88102     -1.86674      9.83205         0.007872      0.007708     -0.003969
      0.88120      1.42263      6.67985         0.008756     -0.035536     -0.137949
      1.47683     -4.92221      9.80514        -0.007689     -0.021067      0.012700
      1.92762     -1.14673      7.53257         0.000972      0.006953      0.021277
      1.92473     -0.59042      4.84542        -0.150334     -0.462716     -0.069654
     -2.09135      1.05300     12.23007        -0.013897     -0.044244      0.054726
     -5.85314     -1.32918      7.24005        -0.002004     -0.009222     -0.002023
     -1.74710      5.95693      7.16497         0.032006      0.017354     -0.065994
      3.38080      1.19080      3.40654        -0.025487     -0.103169      0.262847
      3.69252      0.89470      6.59956        -0.020225     -0.018063     -0.133423
      4.54143      3.39018      6.99016        -0.016854     -0.012456     -0.004013
     -4.60338     -1.83947      8.14767        -0.000840      0.004898     -0.009727
     -1.87308     -0.25031      8.20127        -0.003341     -0.023391     -0.003089
     -1.86729     -0.30505     11.36204         0.010372     -0.000553     -0.007301
     -0.66175      5.02863      6.38289         0.046641     -0.052580     -0.056133
     -0.60925      1.96294      6.47306        -0.045224      0.018973     -0.000339
     -0.57123      1.97048      3.34242        -0.075748      0.039169      0.013493
      0.72916     -1.93787      8.22323        -0.034418     -0.040646     -0.008480
      0.75606     -1.94209     11.43850        -0.008296      0.000168     -0.009507
      0.88446     -4.99626      8.30412         0.034348     -0.001176      0.025626
      2.09032      0.23244      3.37613        -0.007465     -0.040052     -0.301978
      4.92948      1.87941      6.46444         0.017757      0.017659     -0.015867
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.73972239 eV

  ML energy  without entropy=     -319.73972239  ML energy(sigma->0) =     -319.73972239

      MLFF:  cpu time      0.0112: real time      0.0117
     LOOP+:  cpu time      0.0112: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.34250668 E(eV): -.31973972E+03


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




--------------------------------------- Ionic step      215  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99727   -13.56505   -12.63966     1.07288    -0.50311    -0.22367
  in kB     -27.87316   -27.01248   -25.16972     2.13646    -1.00185    -0.44539
  external pressure =      -26.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.68 kB
  Total+kin.   -27.873     -27.012     -25.170       2.137      -1.002      -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)
 -----------------------------------------------------------------------------------
      2.12527      0.23080      6.52686         0.007957      0.030292      0.317686
      0.30738     -4.23790      4.75058        -0.149309     -0.396941     -0.182624
      1.32789     -2.09094      4.81224         0.574756      1.398716      0.042795
      0.29324     -1.97849      5.15500         0.096711      0.044712     -0.008139
      1.43892     -2.41106      3.77653         0.015487      0.079240      0.077466
      1.95857     -2.62804      5.52031         0.013172      0.116960     -0.041304
     -5.02661     -1.76539      9.71701        -0.006024     -0.004327     -0.005162
     -4.20325     -3.37964      7.78953         0.010417     -0.010493      0.006109
     -3.33596     -0.86926      7.87018         0.015492     -0.037177     -0.017247
     -1.75274      0.12646      9.79155         0.046078     -0.069328     -0.001706
     -1.74439      1.34332      2.42575        -0.006076     -0.019954     -0.001071
     -1.71246      1.11767      7.34164         0.050905     -0.054256     -0.042864
     -1.04136      1.89678      4.89511         0.003553      0.006354      0.001168
     -0.78405      3.52126      6.96713         0.037058     -0.002289     -0.002687
     -0.73817     -1.33760      7.78518         0.013508      0.006049     -0.002153
     -0.52688     -1.04497     11.90061        -0.003340     -0.007574      0.003091
     -4.52208      1.89305      9.65359        -0.430497     -0.295707      0.037318
      0.72365     -3.49491      7.69964        -0.025602     -0.019295      0.095609
      0.84474      5.57172      6.65930        -0.011225      0.015872      0.006160
      0.77391      1.09684      3.08989        -0.002781     -0.034138      0.156044
      0.88103     -1.86674      9.83205         0.007891      0.007749     -0.003948
      0.88120      1.42261      6.67977         0.008622     -0.035410     -0.138127
      1.47682     -4.92223      9.80515        -0.007535     -0.021077      0.012756
      1.92762     -1.14673      7.53258         0.001007      0.006846      0.021606
      1.92465     -0.59069      4.84538        -0.148109     -0.456550     -0.069775
     -2.09136      1.05297     12.23011        -0.013931     -0.044387      0.054821
     -5.85314     -1.32918      7.24005        -0.002012     -0.009243     -0.002031
     -1.74708      5.95694      7.16494         0.032048      0.017386     -0.066513
      3.38078      1.19074      3.40669        -0.025140     -0.103105      0.263161
      3.69250      0.89469      6.59948        -0.020039     -0.017978     -0.133549
      4.54142      3.39017      6.99016        -0.016900     -0.012446     -0.004023
     -4.60338     -1.83947      8.14767        -0.000851      0.004830     -0.009795
     -1.87308     -0.25032      8.20127        -0.003281     -0.023590     -0.003143
     -1.86728     -0.30505     11.36203         0.010430     -0.000662     -0.007243
     -0.66173      5.02861      6.38288         0.046837     -0.052724     -0.056330
     -0.60926      1.96295      6.47306        -0.045158      0.018911     -0.000497
     -0.57125      1.97049      3.34243        -0.075822      0.039140      0.013577
      0.72915     -1.93789      8.22322        -0.034530     -0.040738     -0.008348
      0.75605     -1.94209     11.43849        -0.008322      0.000118     -0.009537
      0.88447     -4.99626      8.30413         0.034195     -0.001466      0.025920
      2.09032      0.23242      3.37604        -0.007342     -0.039916     -0.301517
      4.92948      1.87942      6.46443         0.017704      0.017598     -0.015954
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.74221310 eV

  ML energy  without entropy=     -319.74221310  ML energy(sigma->0) =     -319.74221310

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.34393725 E(eV): -.31974221E+03


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




--------------------------------------- Ionic step      216  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99424   -13.55407   -12.63432     1.07247    -0.50174    -0.22396
  in kB     -27.86713   -26.99060   -25.15909     2.13565    -0.99912    -0.44598
  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.   -27.867     -26.990     -25.159       2.136      -0.999      -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)
 -----------------------------------------------------------------------------------
      2.12527      0.23081      6.52697         0.008047      0.030351      0.317511
      0.30726     -4.23820      4.75044        -0.149948     -0.395866     -0.183127
      1.32833     -2.08988      4.81227         0.571730      1.391079      0.042781
      0.29353     -1.97835      5.15498         0.096687      0.045334     -0.007961
      1.43897     -2.41082      3.77676         0.015611      0.079540      0.077236
      1.95861     -2.62768      5.52019         0.013552      0.117258     -0.041076
     -5.02662     -1.76539      9.71701        -0.006020     -0.004341     -0.005250
     -4.20325     -3.37965      7.78954         0.010431     -0.010476      0.006101
     -3.33596     -0.86929      7.87017         0.015522     -0.037223     -0.017268
     -1.75271      0.12642      9.79154         0.046257     -0.069563     -0.001724
     -1.74440      1.34331      2.42575        -0.006118     -0.020004     -0.001057
     -1.71243      1.11764      7.34162         0.050973     -0.054424     -0.042922
     -1.04136      1.89679      4.89512         0.003388      0.006452      0.001180
     -0.78403      3.52126      6.96713         0.037204     -0.002334     -0.002677
     -0.73816     -1.33759      7.78518         0.013551      0.006014     -0.002217
     -0.52688     -1.04498     11.90061        -0.003325     -0.007619      0.003123
     -4.52232      1.89288      9.65361        -0.430283     -0.295402      0.037438
      0.72363     -3.49492      7.69969        -0.025719     -0.019373      0.095783
      0.84474      5.57173      6.65930        -0.011210      0.015909      0.006150
      0.77391      1.09682      3.08998        -0.003012     -0.034001      0.156142
      0.88103     -1.86673      9.83205         0.007910      0.007790     -0.003927
      0.88121      1.42259      6.67969         0.008485     -0.035280     -0.138296
      1.47682     -4.92224      9.80516        -0.007377     -0.021086      0.012812
      1.92762     -1.14673      7.53259         0.001041      0.006738      0.021937
      1.92456     -0.59095      4.84534        -0.145844     -0.450283     -0.069887
     -2.09137      1.05295     12.23014        -0.013964     -0.044529      0.054913
     -5.85314     -1.32919      7.24005        -0.002021     -0.009264     -0.002041
     -1.74706      5.95695      7.16490         0.032087      0.017419     -0.067033
      3.38077      1.19069      3.40684        -0.024785     -0.103031      0.263460
      3.69249      0.89468      6.59941        -0.019849     -0.017890     -0.133667
      4.54141      3.39016      6.99015        -0.016946     -0.012435     -0.004032
     -4.60338     -1.83946      8.14767        -0.000862      0.004761     -0.009862
     -1.87308     -0.25033      8.20127        -0.003220     -0.023790     -0.003198
     -1.86728     -0.30505     11.36203         0.010487     -0.000771     -0.007182
     -0.66172      5.02859      6.38286         0.047033     -0.052866     -0.056526
     -0.60928      1.96295      6.47306        -0.045088      0.018847     -0.000658
     -0.57127      1.97050      3.34243        -0.075892      0.039107      0.013662
      0.72914     -1.93790      8.22322        -0.034641     -0.040828     -0.008212
      0.75605     -1.94209     11.43849        -0.008345      0.000073     -0.009565
      0.88448     -4.99626      8.30414         0.034037     -0.001759      0.026215
      2.09032      0.23241      3.37594        -0.007215     -0.039768     -0.301039
      4.92949      1.87942      6.46443         0.017648      0.017535     -0.016042
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.74469206 eV

  ML energy  without entropy=     -319.74469206  ML energy(sigma->0) =     -319.74469206

      MLFF:  cpu time      0.0099: real time      0.0147
     LOOP+:  cpu time      0.0099: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.34536853 E(eV): -.31974469E+03


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




--------------------------------------- Ionic step      217  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99116   -13.54293   -12.62893     1.07210    -0.50039    -0.22427
  in kB     -27.86100   -26.96842   -25.14835     2.13490    -0.99644    -0.44660
  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.   -27.861     -26.968     -25.148       2.135      -0.996      -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)
 -----------------------------------------------------------------------------------
      2.12527      0.23082      6.52707         0.008140      0.030414      0.317317
      0.30715     -4.23850      4.75030        -0.150588     -0.394776     -0.183627
      1.32876     -2.08882      4.81230         0.568653      1.383310      0.042766
      0.29383     -1.97822      5.15495         0.096650      0.045956     -0.007779
      1.43902     -2.41058      3.77700         0.015734      0.079832      0.076993
      1.95865     -2.62733      5.52006         0.013937      0.117545     -0.040841
     -5.02662     -1.76540      9.71701        -0.006017     -0.004355     -0.005339
     -4.20324     -3.37966      7.78954         0.010445     -0.010458      0.006093
     -3.33595     -0.86931      7.87016         0.015552     -0.037268     -0.017288
     -1.75269      0.12638      9.79154         0.046436     -0.069796     -0.001742
     -1.74440      1.34330      2.42575        -0.006159     -0.020052     -0.001042
     -1.71240      1.11761      7.34159         0.051038     -0.054591     -0.042978
     -1.04136      1.89679      4.89512         0.003221      0.006551      0.001193
     -0.78401      3.52126      6.96713         0.037349     -0.002379     -0.002667
     -0.73815     -1.33759      7.78518         0.013594      0.005978     -0.002281
     -0.52688     -1.04498     11.90062        -0.003310     -0.007663      0.003156
     -4.52257      1.89271      9.65363        -0.430056     -0.295089      0.037556
      0.72362     -3.49493      7.69975        -0.025836     -0.019451      0.095951
      0.84473      5.57174      6.65930        -0.011194      0.015945      0.006141
      0.77391      1.09681      3.09007        -0.003246     -0.033860      0.156230
      0.88104     -1.86673      9.83204         0.007929      0.007831     -0.003904
      0.88121      1.42257      6.67962         0.008346     -0.035145     -0.138458
      1.47681     -4.92225      9.80516        -0.007216     -0.021093      0.012868
      1.92762     -1.14672      7.53261         0.001076      0.006628      0.022269
      1.92448     -0.59121      4.84530        -0.143540     -0.443915     -0.069991
     -2.09137      1.05292     12.23017        -0.013997     -0.044669      0.055003
     -5.85314     -1.32919      7.24005        -0.002029     -0.009285     -0.002050
     -1.74704      5.95696      7.16486         0.032124      0.017453     -0.067553
      3.38075      1.19063      3.40699        -0.024424     -0.102950      0.263745
      3.69248      0.89467      6.59933        -0.019655     -0.017800     -0.133776
      4.54140      3.39016      6.99015        -0.016991     -0.012423     -0.004041
     -4.60338     -1.83946      8.14766        -0.000873      0.004690     -0.009931
     -1.87309     -0.25034      8.20127        -0.003158     -0.023990     -0.003253
     -1.86728     -0.30505     11.36203         0.010544     -0.000881     -0.007120
     -0.66170      5.02858      6.38284         0.047227     -0.053004     -0.056721
     -0.60929      1.96296      6.47306        -0.045013      0.018780     -0.000821
     -0.57130      1.97051      3.34243        -0.075956      0.039070      0.013746
      0.72913     -1.93791      8.22322        -0.034750     -0.040917     -0.008073
      0.75605     -1.94209     11.43849        -0.008370      0.000022     -0.009594
      0.88449     -4.99626      8.30414         0.033874     -0.002056      0.026513
      2.09032      0.23240      3.37584        -0.007083     -0.039607     -0.300543
      4.92949      1.87943      6.46442         0.017591      0.017471     -0.016129
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.74715910 eV

  ML energy  without entropy=     -319.74715910  ML energy(sigma->0) =     -319.74715910

      MLFF:  cpu time      0.0102: real time      0.0126
     LOOP+:  cpu time      0.0102: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.34680055 E(eV): -.31974716E+03


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




--------------------------------------- Ionic step      218  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98802   -13.53161   -12.62348     1.07177    -0.49906    -0.22459
  in kB     -27.85474   -26.94587   -25.13750     2.13425    -0.99379    -0.44722
  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.   -27.855     -26.945     -25.137       2.134      -0.994      -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)
 -----------------------------------------------------------------------------------
      2.12527      0.23084      6.52718         0.008235      0.030481      0.317104
      0.30704     -4.23880      4.75016        -0.151229     -0.393673     -0.184123
      1.32920     -2.08776      4.81234         0.565524      1.375405      0.042750
      0.29412     -1.97808      5.15493         0.096600      0.046576     -0.007594
      1.43907     -2.41034      3.77723         0.015857      0.080117      0.076739
      1.95869     -2.62697      5.51994         0.014327      0.117822     -0.040599
     -5.02662     -1.76540      9.71701        -0.006012     -0.004370     -0.005429
     -4.20323     -3.37966      7.78955         0.010457     -0.010438      0.006084
     -3.33594     -0.86933      7.87015         0.015582     -0.037312     -0.017309
     -1.75266      0.12634      9.79154         0.046613     -0.070027     -0.001760
     -1.74440      1.34329      2.42575        -0.006201     -0.020100     -0.001026
     -1.71237      1.11758      7.34157         0.051099     -0.054756     -0.043031
     -1.04136      1.89679      4.89512         0.003050      0.006652      0.001205
     -0.78399      3.52125      6.96713         0.037494     -0.002423     -0.002655
     -0.73815     -1.33759      7.78518         0.013637      0.005941     -0.002346
     -0.52688     -1.04499     11.90062        -0.003295     -0.007708      0.003189
     -4.52281      1.89254      9.65365        -0.429816     -0.294768      0.037674
      0.72360     -3.49494      7.69980        -0.025951     -0.019528      0.096114
      0.84473      5.57175      6.65931        -0.011177      0.015979      0.006130
      0.77391      1.09679      3.09015        -0.003483     -0.033717      0.156307
      0.88104     -1.86672      9.83204         0.007948      0.007872     -0.003880
      0.88122      1.42255      6.67954         0.008204     -0.035007     -0.138611
      1.47681     -4.92226      9.80517        -0.007050     -0.021098      0.012924
      1.92762     -1.14672      7.53262         0.001111      0.006516      0.022603
      1.92440     -0.59146      4.84526        -0.141196     -0.437448     -0.070086
     -2.09138      1.05290     12.23020        -0.014028     -0.044808      0.055090
     -5.85314     -1.32920      7.24004        -0.002037     -0.009305     -0.002059
     -1.74702      5.95697      7.16482         0.032158      0.017486     -0.068074
      3.38074      1.19057      3.40714        -0.024057     -0.102859      0.264015
      3.69247      0.89466      6.59926        -0.019457     -0.017708     -0.133876
      4.54139      3.39015      6.99015        -0.017036     -0.012410     -0.004050
     -4.60338     -1.83946      8.14766        -0.000884      0.004619     -0.010000
     -1.87309     -0.25034      8.20127        -0.003094     -0.024190     -0.003309
     -1.86727     -0.30505     11.36203         0.010600     -0.000992     -0.007057
     -0.66169      5.02856      6.38282         0.047421     -0.053140     -0.056914
     -0.60931      1.96296      6.47306        -0.044934      0.018710     -0.000986
     -0.57132      1.97053      3.34244        -0.076015      0.039029      0.013831
      0.72912     -1.93793      8.22322        -0.034859     -0.041005     -0.007930
      0.75605     -1.94209     11.43849        -0.008395     -0.000029     -0.009622
      0.88451     -4.99626      8.30415         0.033707     -0.002357      0.026812
      2.09031      0.23238      3.37574        -0.006947     -0.039435     -0.300030
      4.92950      1.87943      6.46441         0.017532      0.017404     -0.016216
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.74961406 eV

  ML energy  without entropy=     -319.74961406  ML energy(sigma->0) =     -319.74961406

      MLFF:  cpu time      0.0110: real time      0.0119
     LOOP+:  cpu time      0.0110: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.34823334 E(eV): -.31974961E+03


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




--------------------------------------- Ionic step      219  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98482   -13.52009   -12.61797     1.07150    -0.49774    -0.22490
  in kB     -27.84837   -26.92295   -25.12652     2.13370    -0.99117    -0.44786
  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.   -27.848     -26.923     -25.126       2.134      -0.991      -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)
 -----------------------------------------------------------------------------------
      2.12528      0.23085      6.52729         0.008332      0.030553      0.316873
      0.30692     -4.23910      4.75002        -0.151871     -0.392556     -0.184615
      1.32963     -2.08670      4.81237         0.562343      1.367366      0.042732
      0.29442     -1.97793      5.15491         0.096537      0.047196     -0.007406
      1.43911     -2.41009      3.77747         0.015980      0.080393      0.076473
      1.95873     -2.62661      5.51981         0.014722      0.118088     -0.040348
     -5.02663     -1.76540      9.71700        -0.006008     -0.004386     -0.005520
     -4.20323     -3.37967      7.78955         0.010468     -0.010418      0.006075
     -3.33593     -0.86935      7.87014         0.015612     -0.037354     -0.017328
     -1.75263      0.12630      9.79154         0.046790     -0.070256     -0.001779
     -1.74441      1.34327      2.42574        -0.006243     -0.020146     -0.001010
     -1.71234      1.11754      7.34154         0.051158     -0.054920     -0.043083
     -1.04136      1.89680      4.89512         0.002875      0.006753      0.001217
     -0.78397      3.52125      6.96712         0.037637     -0.002468     -0.002643
     -0.73814     -1.33758      7.78518         0.013679      0.005903     -0.002411
     -0.52689     -1.04499     11.90062        -0.003280     -0.007752      0.003222
     -4.52306      1.89237      9.65367        -0.429564     -0.294439      0.037791
      0.72359     -3.49495      7.69986        -0.026066     -0.019604      0.096271
      0.84472      5.57176      6.65931        -0.011158      0.016012      0.006119
      0.77391      1.09677      3.09024        -0.003723     -0.033570      0.156374
      0.88105     -1.86672      9.83204         0.007966      0.007913     -0.003856
      0.88122      1.42253      6.67946         0.008059     -0.034864     -0.138755
      1.47680     -4.92227      9.80518        -0.006881     -0.021101      0.012979
      1.92762     -1.14671      7.53263         0.001147      0.006403      0.022939
      1.92431     -0.59172      4.84522        -0.138815     -0.430882     -0.070173
     -2.09139      1.05287     12.23023        -0.014058     -0.044945      0.055175
     -5.85314     -1.32921      7.24004        -0.002045     -0.009325     -0.002069
     -1.74700      5.95698      7.16478         0.032190      0.017520     -0.068595
      3.38073      1.19051      3.40729        -0.023682     -0.102760      0.264271
      3.69246      0.89465      6.59918        -0.019255     -0.017614     -0.133967
      4.54138      3.39014      6.99015        -0.017079     -0.012395     -0.004058
     -4.60338     -1.83946      8.14766        -0.000895      0.004546     -0.010069
     -1.87309     -0.25035      8.20127        -0.003030     -0.024391     -0.003365
     -1.86727     -0.30505     11.36203         0.010655     -0.001103     -0.006993
     -0.66167      5.02854      6.38280         0.047613     -0.053272     -0.057106
     -0.60932      1.96297      6.47306        -0.044852      0.018638     -0.001153
     -0.57135      1.97054      3.34244        -0.076068      0.038984      0.013916
      0.72911     -1.93794      8.22321        -0.034966     -0.041091     -0.007785
      0.75604     -1.94209     11.43848        -0.008420     -0.000081     -0.009649
      0.88452     -4.99626      8.30416         0.033534     -0.002662      0.027113
      2.09031      0.23237      3.37564        -0.006807     -0.039249     -0.299500
      4.92951      1.87944      6.46441         0.017471      0.017335     -0.016304
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.75205680 eV

  ML energy  without entropy=     -319.75205680  ML energy(sigma->0) =     -319.75205680

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.34966693 E(eV): -.31975206E+03


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




--------------------------------------- Ionic step      220  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98155   -13.50839   -12.61240     1.07127    -0.49644    -0.22523
  in kB     -27.84187   -26.89964   -25.11543     2.13325    -0.98858    -0.44851
  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.   -27.842     -26.899     -25.115       2.133      -0.989      -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)
 -----------------------------------------------------------------------------------
      2.12528      0.23086      6.52740         0.008431      0.030630      0.316622
      0.30680     -4.23941      4.74988        -0.152514     -0.391425     -0.185103
      1.33007     -2.08565      4.81240         0.559109      1.359192      0.042713
      0.29472     -1.97779      5.15488         0.096460      0.047815     -0.007214
      1.43916     -2.40985      3.77770         0.016102      0.080662      0.076195
      1.95878     -2.62624      5.51969         0.015122      0.118343     -0.040091
     -5.02663     -1.76540      9.71700        -0.006002     -0.004402     -0.005613
     -4.20322     -3.37967      7.78955         0.010478     -0.010397      0.006065
     -3.33592     -0.86937      7.87013         0.015641     -0.037395     -0.017347
     -1.75261      0.12626      9.79154         0.046965     -0.070483     -0.001797
     -1.74441      1.34326      2.42574        -0.006286     -0.020191     -0.000994
     -1.71231      1.11751      7.34152         0.051214     -0.055082     -0.043132
     -1.04135      1.89680      4.89512         0.002697      0.006856      0.001230
     -0.78395      3.52125      6.96712         0.037780     -0.002512     -0.002630
     -0.73813     -1.33758      7.78517         0.013721      0.005865     -0.002478
     -0.52689     -1.04499     11.90062        -0.003264     -0.007797      0.003255
     -4.52331      1.89220      9.65370        -0.429299     -0.294103      0.037907
      0.72357     -3.49497      7.69991        -0.026180     -0.019679      0.096423
      0.84471      5.57176      6.65931        -0.011138      0.016044      0.006107
      0.77391      1.09675      3.09033        -0.003967     -0.033419      0.156429
      0.88105     -1.86672      9.83204         0.007984      0.007954     -0.003830
      0.88123      1.42251      6.67938         0.007912     -0.034717     -0.138891
      1.47680     -4.92229      9.80519        -0.006708     -0.021102      0.013034
      1.92762     -1.14671      7.53265         0.001182      0.006288      0.023276
      1.92423     -0.59197      4.84518        -0.136394     -0.424218     -0.070251
     -2.09140      1.05285     12.23026        -0.014087     -0.045081      0.055257
     -5.85314     -1.32921      7.24004        -0.002054     -0.009345     -0.002078
     -1.74699      5.95699      7.16474         0.032219      0.017555     -0.069116
      3.38071      1.19045      3.40745        -0.023301     -0.102653      0.264511
      3.69245      0.89464      6.59910        -0.019049     -0.017517     -0.134049
      4.54137      3.39014      6.99015        -0.017122     -0.012379     -0.004066
     -4.60338     -1.83946      8.14765        -0.000905      0.004472     -0.010139
     -1.87309     -0.25036      8.20126        -0.002964     -0.024592     -0.003422
     -1.86727     -0.30505     11.36202         0.010710     -0.001215     -0.006926
     -0.66166      5.02852      6.38278         0.047805     -0.053401     -0.057296
     -0.60934      1.96298      6.47306        -0.044764      0.018563     -0.001323
     -0.57137      1.97055      3.34245        -0.076117      0.038935      0.014001
      0.72910     -1.93795      8.22321        -0.035073     -0.041175     -0.007636
      0.75604     -1.94209     11.43848        -0.008444     -0.000133     -0.009675
      0.88453     -4.99626      8.30417         0.033356     -0.002971      0.027416
      2.09031      0.23236      3.37554        -0.006662     -0.039051     -0.298953
      4.92951      1.87945      6.46440         0.017409      0.017264     -0.016391
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.75448717 eV

  ML energy  without entropy=     -319.75448717  ML energy(sigma->0) =     -319.75448717

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.35110136 E(eV): -.31975449E+03


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




--------------------------------------- Ionic step      221  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97822   -13.49650   -12.60677     1.07110    -0.49516    -0.22556
  in kB     -27.83524   -26.87597   -25.10422     2.13290    -0.98603    -0.44917
  external pressure =      -26.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.60 kB
  Total+kin.   -27.835     -26.876     -25.104       2.133      -0.986      -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)
 -----------------------------------------------------------------------------------
      2.12528      0.23087      6.52751         0.008532      0.030712      0.316353
      0.30669     -4.23971      4.74974        -0.153157     -0.390280     -0.185587
      1.33050     -2.08459      4.81243         0.555825      1.350885      0.042692
      0.29502     -1.97764      5.15486         0.096370      0.048432     -0.007018
      1.43921     -2.40960      3.77794         0.016224      0.080922      0.075904
      1.95882     -2.62588      5.51956         0.015526      0.118587     -0.039825
     -5.02664     -1.76541      9.71700        -0.005997     -0.004420     -0.005706
     -4.20322     -3.37968      7.78956         0.010487     -0.010374      0.006054
     -3.33591     -0.86939      7.87012         0.015670     -0.037435     -0.017366
     -1.75258      0.12622      9.79154         0.047139     -0.070708     -0.001816
     -1.74442      1.34325      2.42574        -0.006328     -0.020235     -0.000976
     -1.71228      1.11748      7.34149         0.051266     -0.055243     -0.043179
     -1.04135      1.89681      4.89512         0.002515      0.006960      0.001242
     -0.78393      3.52125      6.96712         0.037922     -0.002557     -0.002616
     -0.73812     -1.33758      7.78517         0.013762      0.005825     -0.002545
     -0.52689     -1.04500     11.90062        -0.003248     -0.007842      0.003289
     -4.52356      1.89203      9.65372        -0.429021     -0.293759      0.038022
      0.72356     -3.49498      7.69997        -0.026294     -0.019754      0.096570
      0.84471      5.57177      6.65932        -0.011116      0.016075      0.006094
      0.77390      1.09673      3.09043        -0.004213     -0.033266      0.156474
      0.88105     -1.86671      9.83203         0.008001      0.007995     -0.003803
      0.88123      1.42249      6.67930         0.007761     -0.034566     -0.139018
      1.47680     -4.92230      9.80519        -0.006531     -0.021101      0.013089
      1.92763     -1.14671      7.53266         0.001217      0.006172      0.023614
      1.92415     -0.59221      4.84514        -0.133935     -0.417458     -0.070319
     -2.09141      1.05282     12.23029        -0.014115     -0.045216      0.055336
     -5.85314     -1.32922      7.24004        -0.002062     -0.009365     -0.002088
     -1.74697      5.95700      7.16470         0.032245      0.017590     -0.069637
      3.38070      1.19039      3.40760        -0.022913     -0.102536      0.264737
      3.69244      0.89463      6.59902        -0.018839     -0.017418     -0.134122
      4.54136      3.39013      6.99014        -0.017164     -0.012361     -0.004074
     -4.60338     -1.83946      8.14765        -0.000916      0.004397     -0.010210
     -1.87309     -0.25037      8.20126        -0.002898     -0.024794     -0.003479
     -1.86726     -0.30505     11.36202         0.010764     -0.001328     -0.006859
     -0.66164      5.02851      6.38276         0.047995     -0.053528     -0.057485
     -0.60935      1.96298      6.47306        -0.044673      0.018485     -0.001494
     -0.57140      1.97057      3.34245        -0.076160      0.038882      0.014086
      0.72908     -1.93797      8.22321        -0.035178     -0.041258     -0.007484
      0.75604     -1.94209     11.43848        -0.008468     -0.000186     -0.009701
      0.88454     -4.99626      8.30418         0.033173     -0.003284      0.027721
      2.09031      0.23235      3.37545        -0.006513     -0.038839     -0.298388
      4.92952      1.87945      6.46440         0.017345      0.017192     -0.016479
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.75690502 eV

  ML energy  without entropy=     -319.75690502  ML energy(sigma->0) =     -319.75690502

      MLFF:  cpu time      0.0102: real time      0.0126
     LOOP+:  cpu time      0.0102: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.35253666 E(eV): -.31975691E+03


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




--------------------------------------- Ionic step      222  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97485   -13.48442   -12.60108     1.07096    -0.49389    -0.22589
  in kB     -27.82852   -26.85192   -25.09289     2.13264    -0.98351    -0.44983
  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.   -27.828     -26.852     -25.093       2.133      -0.983      -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)
 -----------------------------------------------------------------------------------
      2.12528      0.23088      6.52762         0.008635      0.030798      0.316064
      0.30657     -4.24001      4.74959        -0.153802     -0.389121     -0.186067
      1.33093     -2.08354      4.81247         0.552489      1.342447      0.042669
      0.29532     -1.97749      5.15484         0.096264      0.049047     -0.006819
      1.43926     -2.40935      3.77818         0.016346      0.081174      0.075602
      1.95887     -2.62551      5.51944         0.015935      0.118819     -0.039553
     -5.02664     -1.76541      9.71699        -0.005991     -0.004439     -0.005801
     -4.20321     -3.37969      7.78956         0.010495     -0.010350      0.006043
     -3.33590     -0.86942      7.87011         0.015698     -0.037474     -0.017384
     -1.75255      0.12618      9.79154         0.047312     -0.070931     -0.001835
     -1.74442      1.34324      2.42574        -0.006371     -0.020278     -0.000958
     -1.71225      1.11745      7.34147         0.051316     -0.055402     -0.043224
     -1.04135      1.89681      4.89512         0.002330      0.007066      0.001255
     -0.78390      3.52125      6.96712         0.038062     -0.002601     -0.002602
     -0.73811     -1.33757      7.78517         0.013803      0.005784     -0.002613
     -0.52689     -1.04500     11.90062        -0.003232     -0.007887      0.003323
     -4.52381      1.89186      9.65374        -0.428731     -0.293408      0.038136
      0.72354     -3.49499      7.70003        -0.026406     -0.019828      0.096710
      0.84470      5.57178      6.65932        -0.011093      0.016104      0.006080
      0.77390      1.09671      3.09052        -0.004462     -0.033109      0.156507
      0.88106     -1.86671      9.83203         0.008018      0.008036     -0.003775
      0.88124      1.42247      6.67922         0.007609     -0.034411     -0.139136
      1.47679     -4.92231      9.80520        -0.006350     -0.021098      0.013144
      1.92763     -1.14670      7.53267         0.001253      0.006053      0.023954
      1.92407     -0.59246      4.84510        -0.131439     -0.410603     -0.070379
     -2.09141      1.05279     12.23033        -0.014142     -0.045349      0.055412
     -5.85315     -1.32922      7.24004        -0.002070     -0.009384     -0.002098
     -1.74695      5.95701      7.16466         0.032268      0.017625     -0.070159
      3.38068      1.19033      3.40776        -0.022518     -0.102411      0.264948
      3.69243      0.89462      6.59894        -0.018625     -0.017316     -0.134185
      4.54135      3.39012      6.99014        -0.017206     -0.012342     -0.004082
     -4.60338     -1.83946      8.14765        -0.000927      0.004321     -0.010282
     -1.87309     -0.25038      8.20126        -0.002830     -0.024996     -0.003538
     -1.86726     -0.30505     11.36202         0.010818     -0.001441     -0.006790
     -0.66162      5.02849      6.38274         0.048185     -0.053651     -0.057673
     -0.60937      1.96299      6.47306        -0.044577      0.018405     -0.001668
     -0.57142      1.97058      3.34246        -0.076198      0.038825      0.014172
      0.72907     -1.93798      8.22321        -0.035281     -0.041339     -0.007328
      0.75603     -1.94209     11.43847        -0.008491     -0.000239     -0.009726
      0.88455     -4.99626      8.30419         0.032985     -0.003600      0.028028
      2.09030      0.23233      3.37535        -0.006360     -0.038614     -0.297807
      4.92952      1.87946      6.46439         0.017281      0.017118     -0.016567
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.75931019 eV

  ML energy  without entropy=     -319.75931019  ML energy(sigma->0) =     -319.75931019

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.35397287 E(eV): -.31975931E+03


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




--------------------------------------- Ionic step      223  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97140   -13.47216   -12.59533     1.07089    -0.49265    -0.22624
  in kB     -27.82164   -26.82750   -25.08143     2.13249    -0.98102    -0.45051
  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.   -27.822     -26.827     -25.081       2.133      -0.981      -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)
 -----------------------------------------------------------------------------------
      2.12529      0.23089      6.52773         0.008741      0.030889      0.315757
      0.30645     -4.24032      4.74945        -0.154448     -0.387948     -0.186543
      1.33137     -2.08249      4.81250         0.549103      1.333878      0.042645
      0.29562     -1.97734      5.15482         0.096147      0.049661     -0.006616
      1.43931     -2.40909      3.77841         0.016467      0.081417      0.075287
      1.95892     -2.62514      5.51931         0.016349      0.119040     -0.039272
     -5.02664     -1.76541      9.71699        -0.005984     -0.004458     -0.005897
     -4.20320     -3.37969      7.78956         0.010502     -0.010326      0.006031
     -3.33589     -0.86944      7.87010         0.015726     -0.037511     -0.017401
     -1.75252      0.12614      9.79154         0.047484     -0.071152     -0.001853
     -1.74442      1.34323      2.42574        -0.006414     -0.020320     -0.000940
     -1.71222      1.11742      7.34144         0.051362     -0.055560     -0.043267
     -1.04135      1.89681      4.89512         0.002140      0.007173      0.001268
     -0.78388      3.52125      6.96712         0.038202     -0.002644     -0.002587
     -0.73811     -1.33757      7.78517         0.013843      0.005742     -0.002683
     -0.52689     -1.04501     11.90063        -0.003216     -0.007932      0.003357
     -4.52406      1.89169      9.65376        -0.428428     -0.293048      0.038249
      0.72353     -3.49500      7.70008        -0.026518     -0.019901      0.096846
      0.84469      5.57179      6.65932        -0.011068      0.016131      0.006066
      0.77390      1.09669      3.09061        -0.004714     -0.032949      0.156530
      0.88106     -1.86670      9.83203         0.008034      0.008077     -0.003746
      0.88124      1.42245      6.67913         0.007453     -0.034251     -0.139245
      1.47679     -4.92232      9.80521        -0.006165     -0.021093      0.013199
      1.92763     -1.14670      7.53269         0.001289      0.005934      0.024295
      1.92400     -0.59270      4.84506        -0.128905     -0.403653     -0.070429
     -2.09142      1.05277     12.23036        -0.014168     -0.045480      0.055486
     -5.85315     -1.32923      7.24004        -0.002079     -0.009404     -0.002109
     -1.74693      5.95703      7.16462         0.032288      0.017661     -0.070680
      3.38067      1.19027      3.40791        -0.022117     -0.102277      0.265143
      3.69242      0.89461      6.59887        -0.018407     -0.017213     -0.134239
      4.54134      3.39011      6.99014        -0.017246     -0.012322     -0.004089
     -4.60338     -1.83945      8.14764        -0.000937      0.004243     -0.010354
     -1.87309     -0.25038      8.20126        -0.002761     -0.025199     -0.003596
     -1.86726     -0.30505     11.36202         0.010871     -0.001555     -0.006719
     -0.66161      5.02847      6.38273         0.048373     -0.053771     -0.057859
     -0.60938      1.96299      6.47306        -0.044477      0.018321     -0.001844
     -0.57145      1.97059      3.34246        -0.076230      0.038764      0.014257
      0.72906     -1.93799      8.22320        -0.035384     -0.041419     -0.007169
      0.75603     -1.94209     11.43847        -0.008514     -0.000292     -0.009751
      0.88456     -4.99626      8.30420         0.032791     -0.003921      0.028337
      2.09030      0.23232      3.37525        -0.006202     -0.038375     -0.297208
      4.92953      1.87946      6.46439         0.017214      0.017041     -0.016654
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.76170255 eV

  ML energy  without entropy=     -319.76170255  ML energy(sigma->0) =     -319.76170255

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.35541001 E(eV): -.31976170E+03


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




--------------------------------------- Ionic step      224  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96788   -13.45971   -12.58951     1.07086    -0.49141    -0.22658
  in kB     -27.81464   -26.80271   -25.06985     2.13243    -0.97857    -0.45120
  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.   -27.815     -26.802     -25.070       2.133      -0.979      -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)
 -----------------------------------------------------------------------------------
      2.12529      0.23090      6.52784         0.008848      0.030986      0.315430
      0.30633     -4.24062      4.74930        -0.155094     -0.386762     -0.187015
      1.33180     -2.08144      4.81253         0.545667      1.325180      0.042619
      0.29592     -1.97719      5.15480         0.096017      0.050273     -0.006410
      1.43937     -2.40884      3.77865         0.016587      0.081652      0.074961
      1.95897     -2.62476      5.51919         0.016766      0.119250     -0.038985
     -5.02665     -1.76541      9.71699        -0.005978     -0.004479     -0.005994
     -4.20320     -3.37970      7.78957         0.010508     -0.010300      0.006018
     -3.33588     -0.86946      7.87009         0.015754     -0.037546     -0.017418
     -1.75250      0.12610      9.79154         0.047654     -0.071370     -0.001873
     -1.74443      1.34321      2.42574        -0.006457     -0.020361     -0.000921
     -1.71219      1.11738      7.34142         0.051405     -0.055716     -0.043308
     -1.04135      1.89682      4.89512         0.001948      0.007281      0.001281
     -0.78386      3.52125      6.96712         0.038341     -0.002688     -0.002571
     -0.73810     -1.33757      7.78517         0.013882      0.005700     -0.002753
     -0.52690     -1.04501     11.90063        -0.003199     -0.007978      0.003392
     -4.52431      1.89151      9.65379        -0.428112     -0.292682      0.038361
      0.72351     -3.49501      7.70014        -0.026628     -0.019974      0.096975
      0.84469      5.57180      6.65933        -0.011042      0.016158      0.006051
      0.77390      1.09667      3.09070        -0.004969     -0.032785      0.156541
      0.88107     -1.86670      9.83203         0.008051      0.008118     -0.003716
      0.88124      1.42243      6.67905         0.007295     -0.034088     -0.139346
      1.47679     -4.92234      9.80522        -0.005976     -0.021086      0.013253
      1.92763     -1.14670      7.53270         0.001325      0.005812      0.024637
      1.92392     -0.59294      4.84502        -0.126334     -0.396611     -0.070469
     -2.09143      1.05274     12.23039        -0.014192     -0.045610      0.055556
     -5.85315     -1.32923      7.24004        -0.002087     -0.009423     -0.002119
     -1.74691      5.95704      7.16458         0.032305      0.017698     -0.071201
      3.38066      1.19021      3.40807        -0.021708     -0.102134      0.265323
      3.69240      0.89460      6.59879        -0.018184     -0.017107     -0.134283
      4.54133      3.39011      6.99014        -0.017286     -0.012301     -0.004096
     -4.60338     -1.83945      8.14764        -0.000948      0.004164     -0.010426
     -1.87309     -0.25039      8.20126        -0.002691     -0.025402     -0.003656
     -1.86725     -0.30505     11.36201         0.010923     -0.001669     -0.006647
     -0.66159      5.02845      6.38271         0.048560     -0.053887     -0.058043
     -0.60940      1.96300      6.47306        -0.044373      0.018235     -0.002023
     -0.57148      1.97060      3.34247        -0.076257      0.038699      0.014343
      0.72905     -1.93801      8.22320        -0.035485     -0.041497     -0.007007
      0.75603     -1.94209     11.43847        -0.008537     -0.000346     -0.009774
      0.88457     -4.99626      8.30421         0.032593     -0.004245      0.028648
      2.09030      0.23231      3.37515        -0.006039     -0.038123     -0.296593
      4.92953      1.87947      6.46438         0.017145      0.016962     -0.016742
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.76408196 eV

  ML energy  without entropy=     -319.76408196  ML energy(sigma->0) =     -319.76408196

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.35684813 E(eV): -.31976408E+03


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




--------------------------------------- Ionic step      225  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96430   -13.44708   -12.58363     1.07088    -0.49020    -0.22694
  in kB     -27.80750   -26.77756   -25.05815     2.13247    -0.97615    -0.45191
  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.   -27.807     -26.777     -25.058       2.133      -0.976      -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)
 -----------------------------------------------------------------------------------
      2.12529      0.23091      6.52795         0.008958      0.031087      0.315085
      0.30620     -4.24093      4.74915        -0.155742     -0.385562     -0.187483
      1.33223     -2.08039      4.81257         0.542182      1.316355      0.042592
      0.29622     -1.97703      5.15478         0.095872      0.050883     -0.006201
      1.43942     -2.40858      3.77889         0.016706      0.081877      0.074622
      1.95902     -2.62439      5.51907         0.017189      0.119447     -0.038689
     -5.02665     -1.76542      9.71698        -0.005970     -0.004500     -0.006092
     -4.20319     -3.37970      7.78957         0.010513     -0.010273      0.006004
     -3.33587     -0.86948      7.87008         0.015781     -0.037581     -0.017435
     -1.75247      0.12606      9.79153         0.047824     -0.071587     -0.001892
     -1.74443      1.34320      2.42574        -0.006501     -0.020400     -0.000901
     -1.71216      1.11735      7.34139         0.051445     -0.055870     -0.043346
     -1.04135      1.89682      4.89512         0.001751      0.007391      0.001293
     -0.78384      3.52124      6.96712         0.038480     -0.002731     -0.002554
     -0.73809     -1.33756      7.78517         0.013922      0.005656     -0.002824
     -0.52690     -1.04502     11.90063        -0.003182     -0.008023      0.003427
     -4.52457      1.89134      9.65381        -0.427783     -0.292307      0.038472
      0.72349     -3.49502      7.70020        -0.026738     -0.020046      0.097099
      0.84468      5.57181      6.65933        -0.011014      0.016182      0.006035
      0.77389      1.09665      3.09079        -0.005227     -0.032618      0.156541
      0.88107     -1.86669      9.83203         0.008066      0.008159     -0.003684
      0.88125      1.42241      6.67897         0.007135     -0.033920     -0.139437
      1.47678     -4.92235      9.80523        -0.005782     -0.021077      0.013307
      1.92763     -1.14669      7.53272         0.001361      0.005689      0.024980
      1.92384     -0.59318      4.84497        -0.123727     -0.389477     -0.070499
     -2.09144      1.05271     12.23043        -0.014216     -0.045738      0.055624
     -5.85315     -1.32924      7.24004        -0.002096     -0.009441     -0.002130
     -1.74689      5.95705      7.16454         0.032320      0.017736     -0.071722
      3.38064      1.19015      3.40822        -0.021293     -0.101982      0.265488
      3.69239      0.89459      6.59871        -0.017958     -0.016999     -0.134318
      4.54132      3.39010      6.99013        -0.017325     -0.012278     -0.004103
     -4.60338     -1.83945      8.14764        -0.000958      0.004083     -0.010500
     -1.87309     -0.25040      8.20126        -0.002620     -0.025605     -0.003715
     -1.86725     -0.30505     11.36201         0.010974     -0.001784     -0.006574
     -0.66158      5.02843      6.38269         0.048746     -0.054001     -0.058226
     -0.60941      1.96301      6.47306        -0.044265      0.018146     -0.002203
     -0.57150      1.97062      3.34247        -0.076278      0.038630      0.014428
      0.72904     -1.93802      8.22320        -0.035585     -0.041573     -0.006842
      0.75603     -1.94209     11.43846        -0.008559     -0.000401     -0.009797
      0.88458     -4.99626      8.30422         0.032390     -0.004574      0.028961
      2.09030      0.23229      3.37505        -0.005872     -0.037856     -0.295961
      4.92954      1.87947      6.46438         0.017074      0.016881     -0.016829
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.76644829 eV

  ML energy  without entropy=     -319.76644829  ML energy(sigma->0) =     -319.76644829

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.35828725 E(eV): -.31976645E+03


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




--------------------------------------- Ionic step      226  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96065   -13.43427   -12.57769     1.07095    -0.48901    -0.22730
  in kB     -27.80025   -26.75205   -25.04632     2.13261    -0.97378    -0.45262
  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.   -27.800     -26.752     -25.046       2.133      -0.974      -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)
 -----------------------------------------------------------------------------------
      2.12530      0.23092      6.52806         0.009070      0.031194      0.314720
      0.30608     -4.24123      4.74900        -0.156390     -0.384348     -0.187947
      1.33266     -2.07934      4.81260         0.538649      1.307405      0.042564
      0.29653     -1.97687      5.15476         0.095714      0.051491     -0.005988
      1.43947     -2.40832      3.77913         0.016825      0.082094      0.074272
      1.95908     -2.62401      5.51894         0.017615      0.119633     -0.038387
     -5.02665     -1.76542      9.71698        -0.005963     -0.004522     -0.006192
     -4.20318     -3.37971      7.78957         0.010516     -0.010245      0.005990
     -3.33586     -0.86950      7.87007         0.015809     -0.037613     -0.017451
     -1.75244      0.12601      9.79153         0.047992     -0.071801     -0.001911
     -1.74443      1.34319      2.42574        -0.006544     -0.020439     -0.000881
     -1.71213      1.11732      7.34137         0.051481     -0.056023     -0.043382
     -1.04135      1.89683      4.89512         0.001551      0.007502      0.001306
     -0.78381      3.52124      6.96711         0.038617     -0.002775     -0.002536
     -0.73808     -1.33756      7.78516         0.013960      0.005611     -0.002896
     -0.52690     -1.04502     11.90063        -0.003164     -0.008069      0.003462
     -4.52482      1.89117      9.65383        -0.427442     -0.291925      0.038582
      0.72348     -3.49504      7.70025        -0.026847     -0.020117      0.097217
      0.84467      5.57182      6.65934        -0.010984      0.016206      0.006018
      0.77389      1.09663      3.09089        -0.005488     -0.032448      0.156529
      0.88108     -1.86669      9.83202         0.008082      0.008200     -0.003652
      0.88125      1.42239      6.67889         0.006972     -0.033748     -0.139519
      1.47678     -4.92236      9.80523        -0.005585     -0.021066      0.013360
      1.92763     -1.14669      7.53273         0.001397      0.005565      0.025324
      1.92377     -0.59341      4.84493        -0.121083     -0.382253     -0.070520
     -2.09145      1.05269     12.23046        -0.014238     -0.045864      0.055689
     -5.85315     -1.32924      7.24003        -0.002104     -0.009460     -0.002140
     -1.74687      5.95706      7.16449         0.032331      0.017774     -0.072242
      3.38063      1.19009      3.40838        -0.020871     -0.101821      0.265636
      3.69238      0.89458      6.59863        -0.017727     -0.016889     -0.134343
      4.54131      3.39009      6.99013        -0.017362     -0.012254     -0.004109
     -4.60338     -1.83945      8.14763        -0.000968      0.004002     -0.010574
     -1.87309     -0.25041      8.20126        -0.002548     -0.025809     -0.003776
     -1.86724     -0.30505     11.36201         0.011025     -0.001900     -0.006499
     -0.66156      5.02842      6.38267         0.048930     -0.054111     -0.058407
     -0.60943      1.96301      6.47305        -0.044152      0.018054     -0.002386
     -0.57153      1.97063      3.34248        -0.076293      0.038556      0.014514
      0.72902     -1.93804      8.22320        -0.035683     -0.041648     -0.006673
      0.75602     -1.94209     11.43846        -0.008582     -0.000457     -0.009820
      0.88459     -4.99627      8.30423         0.032181     -0.004906      0.029275
      2.09030      0.23228      3.37495        -0.005700     -0.037574     -0.295313
      4.92955      1.87948      6.46437         0.017001      0.016798     -0.016917
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.76880140 eV

  ML energy  without entropy=     -319.76880140  ML energy(sigma->0) =     -319.76880140

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.35972743 E(eV): -.31976880E+03


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




--------------------------------------- Ionic step      227  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95688   -13.42123   -12.57167     1.07101    -0.48781    -0.22770
  in kB     -27.79273   -26.72608   -25.03432     2.13273    -0.97138    -0.45342
  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.   -27.793     -26.726     -25.034       2.133      -0.971      -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)
 -----------------------------------------------------------------------------------
      2.12530      0.23093      6.52817         0.009185      0.031307      0.314336
      0.30596     -4.24154      4.74885        -0.157039     -0.383120     -0.188406
      1.33309     -2.07830      4.81264         0.535068      1.298329      0.042535
      0.29683     -1.97670      5.15474         0.095542      0.052096     -0.005772
      1.43952     -2.40806      3.77936         0.016925      0.082317      0.073921
      1.95913     -2.62363      5.51882         0.018045      0.119806     -0.038077
     -5.02666     -1.76542      9.71698        -0.005954     -0.004546     -0.006292
     -4.20318     -3.37972      7.78958         0.010519     -0.010216      0.005974
     -3.33585     -0.86953      7.87006         0.015835     -0.037645     -0.017466
     -1.75241      0.12597      9.79153         0.048158     -0.072013     -0.001931
     -1.74444      1.34318      2.42574        -0.006588     -0.020476     -0.000860
     -1.71210      1.11728      7.34134         0.051515     -0.056174     -0.043416
     -1.04135      1.89683      4.89512         0.001347      0.007615      0.001319
     -0.78379      3.52124      6.96711         0.038753     -0.002817     -0.002517
     -0.73807     -1.33756      7.78516         0.013998      0.005565     -0.002968
     -0.52690     -1.04503     11.90063        -0.003146     -0.008114      0.003498
     -4.52508      1.89099      9.65385        -0.427088     -0.291536      0.038691
      0.72346     -3.49505      7.70031        -0.026955     -0.020188      0.097328
      0.84467      5.57183      6.65934        -0.010953      0.016228      0.006001
      0.77389      1.09661      3.09098        -0.005752     -0.032275      0.156506
      0.88108     -1.86668      9.83202         0.008097      0.008241     -0.003618
      0.88126      1.42237      6.67880         0.006824     -0.033587     -0.139603
      1.47677     -4.92237      9.80524        -0.005383     -0.021052      0.013414
      1.92763     -1.14669      7.53274         0.001433      0.005439      0.025669
      1.92370     -0.59364      4.84489        -0.118404     -0.374941     -0.070530
     -2.09146      1.05266     12.23049        -0.014259     -0.045989      0.055751
     -5.85315     -1.32925      7.24003        -0.002112     -0.009478     -0.002151
     -1.74685      5.95707      7.16445         0.032339      0.017812     -0.072762
      3.38062      1.19003      3.40854        -0.020443     -0.101651      0.265768
      3.69237      0.89457      6.59855        -0.017493     -0.016776     -0.134358
      4.54130      3.39008      6.99013        -0.017399     -0.012229     -0.004115
     -4.60338     -1.83945      8.14763        -0.000979      0.003919     -0.010648
     -1.87309     -0.25042      8.20126        -0.002474     -0.026013     -0.003837
     -1.86724     -0.30505     11.36201         0.011076     -0.002016     -0.006422
     -0.66154      5.02840      6.38265         0.049113     -0.054217     -0.058586
     -0.60944      1.96302      6.47305        -0.044034      0.017959     -0.002571
     -0.57155      1.97064      3.34248        -0.076303      0.038479      0.014600
      0.72901     -1.93805      8.22319        -0.035780     -0.041721     -0.006500
      0.75602     -1.94209     11.43846        -0.008604     -0.000514     -0.009841
      0.88460     -4.99627      8.30424         0.031967     -0.005242      0.029592
      2.09029      0.23227      3.37485        -0.005523     -0.037278     -0.294649
      4.92955      1.87949      6.46436         0.016927      0.016713     -0.017004
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.77114116 eV

  ML energy  without entropy=     -319.77114116  ML energy(sigma->0) =     -319.77114116

      MLFF:  cpu time      0.0139: real time      0.0142
     LOOP+:  cpu time      0.0139: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.36116868 E(eV): -.31977114E+03


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




--------------------------------------- Ionic step      228  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95310   -13.40806   -12.56559     1.07117    -0.48665    -0.22807
  in kB     -27.78522   -26.69985   -25.02222     2.13305    -0.96909    -0.45417
  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.   -27.785     -26.699     -25.022       2.133      -0.969      -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)
 -----------------------------------------------------------------------------------
      2.12530      0.23094      6.52828         0.009302      0.031425      0.313933
      0.30583     -4.24185      4.74870        -0.157689     -0.381879     -0.188861
      1.33352     -2.07725      4.81267         0.531439      1.289132      0.042506
      0.29714     -1.97654      5.15472         0.095356      0.052699     -0.005552
      1.43958     -2.40779      3.77960         0.017042      0.082515      0.073546
      1.95919     -2.62324      5.51870         0.018480      0.119966     -0.037760
     -5.02666     -1.76542      9.71697        -0.005946     -0.004570     -0.006394
     -4.20317     -3.37972      7.78958         0.010520     -0.010185      0.005958
     -3.33585     -0.86955      7.87005         0.015862     -0.037675     -0.017481
     -1.75238      0.12593      9.79153         0.048324     -0.072222     -0.001950
     -1.74444      1.34317      2.42574        -0.006632     -0.020512     -0.000838
     -1.71207      1.11725      7.34132         0.051544     -0.056323     -0.043448
     -1.04134      1.89684      4.89512         0.001138      0.007729      0.001332
     -0.78377      3.52124      6.96711         0.038888     -0.002860     -0.002498
     -0.73806     -1.33755      7.78516         0.014035      0.005518     -0.003042
     -0.52690     -1.04503     11.90064        -0.003128     -0.008160      0.003534
     -4.52533      1.89082      9.65388        -0.426721     -0.291139      0.038799
      0.72345     -3.49506      7.70037        -0.027061     -0.020257      0.097434
      0.84466      5.57184      6.65934        -0.010921      0.016248      0.005983
      0.77388      1.09659      3.09107        -0.006018     -0.032098      0.156470
      0.88109     -1.86668      9.83202         0.008111      0.008282     -0.003584
      0.88126      1.42235      6.67872         0.006656     -0.033407     -0.139667
      1.47677     -4.92239      9.80525        -0.005177     -0.021037      0.013467
      1.92763     -1.14668      7.53276         0.001469      0.005311      0.026015
      1.92362     -0.59387      4.84485        -0.115690     -0.367542     -0.070529
     -2.09146      1.05263     12.23053        -0.014279     -0.046112      0.055810
     -5.85315     -1.32926      7.24003        -0.002121     -0.009496     -0.002163
     -1.74683      5.95708      7.16441         0.032345      0.017852     -0.073281
      3.38061      1.18997      3.40870        -0.020007     -0.101471      0.265884
      3.69236      0.89456      6.59847        -0.017254     -0.016661     -0.134364
      4.54129      3.39008      6.99013        -0.017436     -0.012202     -0.004120
     -4.60338     -1.83945      8.14763        -0.000989      0.003835     -0.010724
     -1.87310     -0.25043      8.20126        -0.002400     -0.026218     -0.003899
     -1.86724     -0.30505     11.36200         0.011125     -0.002134     -0.006344
     -0.66153      5.02838      6.38263         0.049295     -0.054320     -0.058764
     -0.60946      1.96303      6.47305        -0.043912      0.017862     -0.002759
     -0.57158      1.97066      3.34249        -0.076308      0.038397      0.014686
      0.72900     -1.93806      8.22319        -0.035875     -0.041792     -0.006324
      0.75602     -1.94209     11.43845        -0.008626     -0.000572     -0.009862
      0.88462     -4.99627      8.30425         0.031748     -0.005583      0.029910
      2.09029      0.23226      3.37474        -0.005341     -0.036968     -0.293968
      4.92956      1.87949      6.46436         0.016852      0.016626     -0.017091
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.77346747 eV

  ML energy  without entropy=     -319.77346747  ML energy(sigma->0) =     -319.77346747

      MLFF:  cpu time      0.0140: real time      0.0154
     LOOP+:  cpu time      0.0140: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.36261105 E(eV): -.31977347E+03


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




--------------------------------------- Ionic step      229  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94926   -13.39471   -12.55945     1.07138    -0.48552    -0.22845
  in kB     -27.77757   -26.67327   -25.01000     2.13346    -0.96683    -0.45492
  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.   -27.777     -26.673     -25.010       2.134      -0.967      -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)
 -----------------------------------------------------------------------------------
      2.12531      0.23095      6.52840         0.009421      0.031548      0.313510
      0.30570     -4.24216      4.74855        -0.158340     -0.380624     -0.189312
      1.33395     -2.07621      4.81270         0.527764      1.279814      0.042475
      0.29745     -1.97637      5.15470         0.095157      0.053299     -0.005329
      1.43963     -2.40753      3.77984         0.017157      0.082703      0.073159
      1.95925     -2.62285      5.51858         0.018918      0.120114     -0.037436
     -5.02666     -1.76543      9.71697        -0.005937     -0.004596     -0.006497
     -4.20317     -3.37973      7.78958         0.010520     -0.010154      0.005942
     -3.33584     -0.86957      7.87004         0.015888     -0.037703     -0.017496
     -1.75235      0.12588      9.79153         0.048488     -0.072430     -0.001970
     -1.74445      1.34315      2.42574        -0.006677     -0.020546     -0.000816
     -1.71204      1.11722      7.34129         0.051571     -0.056470     -0.043478
     -1.04134      1.89684      4.89512         0.000926      0.007844      0.001345
     -0.78374      3.52124      6.96711         0.039021     -0.002902     -0.002478
     -0.73806     -1.33755      7.78516         0.014072      0.005470     -0.003117
     -0.52690     -1.04504     11.90064        -0.003110     -0.008206      0.003571
     -4.52559      1.89064      9.65390        -0.426342     -0.290734      0.038906
      0.72343     -3.49507      7.70043        -0.027167     -0.020327      0.097534
      0.84465      5.57185      6.65935        -0.010887      0.016266      0.005963
      0.77388      1.09657      3.09117        -0.006288     -0.031918      0.156423
      0.88109     -1.86667      9.83202         0.008125      0.008323     -0.003548
      0.88127      1.42233      6.67863         0.006485     -0.033222     -0.139721
      1.47677     -4.92240      9.80526        -0.004966     -0.021019      0.013520
      1.92763     -1.14668      7.53278         0.001505      0.005182      0.026362
      1.92355     -0.59410      4.84480        -0.112942     -0.360059     -0.070518
     -2.09147      1.05260     12.23056        -0.014298     -0.046233      0.055866
     -5.85315     -1.32926      7.24003        -0.002129     -0.009514     -0.002174
     -1.74681      5.95709      7.16436         0.032347      0.017892     -0.073799
      3.38059      1.18990      3.40886        -0.019565     -0.101283      0.265984
      3.69235      0.89455      6.59839        -0.017011     -0.016544     -0.134359
      4.54128      3.39007      6.99012        -0.017471     -0.012174     -0.004126
     -4.60338     -1.83945      8.14762        -0.000999      0.003749     -0.010800
     -1.87310     -0.25044      8.20125        -0.002324     -0.026422     -0.003962
     -1.86723     -0.30505     11.36200         0.011174     -0.002251     -0.006264
     -0.66151      5.02836      6.38261         0.049475     -0.054419     -0.058940
     -0.60947      1.96303      6.47305        -0.043786      0.017761     -0.002949
     -0.57161      1.97067      3.34249        -0.076306      0.038310      0.014772
      0.72899     -1.93808      8.22319        -0.035969     -0.041862     -0.006145
      0.75601     -1.94209     11.43845        -0.008648     -0.000631     -0.009882
      0.88463     -4.99627      8.30426         0.031524     -0.005927      0.030231
      2.09029      0.23224      3.37464        -0.005155     -0.036641     -0.293270
      4.92956      1.87950      6.46435         0.016774      0.016537     -0.017179
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.77578019 eV

  ML energy  without entropy=     -319.77578019  ML energy(sigma->0) =     -319.77578019

      MLFF:  cpu time      0.0113: real time      0.0128
     LOOP+:  cpu time      0.0113: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.36405458 E(eV): -.31977578E+03


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




--------------------------------------- Ionic step      230  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94535   -13.38118   -12.55325     1.07163    -0.48441    -0.22884
  in kB     -27.76978   -26.64633   -24.99765     2.13396    -0.96462    -0.45569
  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.   -27.770     -26.646     -24.998       2.134      -0.965      -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)
 -----------------------------------------------------------------------------------
      2.12531      0.23097      6.52851         0.009543      0.031677      0.313068
      0.30557     -4.24247      4.74840        -0.158992     -0.379355     -0.189758
      1.33438     -2.07517      4.81274         0.524042      1.270376      0.042444
      0.29776     -1.97620      5.15468         0.094943      0.053895     -0.005102
      1.43969     -2.40726      3.78008         0.017272      0.082881      0.072760
      1.95931     -2.62246      5.51845         0.019360      0.120249     -0.037105
     -5.02667     -1.76543      9.71696        -0.005927     -0.004622     -0.006601
     -4.20316     -3.37973      7.78959         0.010519     -0.010121      0.005924
     -3.33583     -0.86959      7.87003         0.015913     -0.037731     -0.017510
     -1.75232      0.12584      9.79153         0.048651     -0.072634     -0.001990
     -1.74445      1.34314      2.42574        -0.006721     -0.020579     -0.000793
     -1.71201      1.11718      7.34126         0.051594     -0.056616     -0.043505
     -1.04134      1.89684      4.89513         0.000710      0.007961      0.001358
     -0.78372      3.52124      6.96711         0.039154     -0.002945     -0.002456
     -0.73805     -1.33755      7.78516         0.014108      0.005421     -0.003193
     -0.52691     -1.04504     11.90064        -0.003091     -0.008252      0.003608
     -4.52585      1.89046      9.65392        -0.425949     -0.290322      0.039012
      0.72341     -3.49508      7.70049        -0.027272     -0.020395      0.097628
      0.84465      5.57186      6.65935        -0.010851      0.016283      0.005943
      0.77388      1.09655      3.09126        -0.006560     -0.031735      0.156364
      0.88110     -1.86667      9.83201         0.008139      0.008364     -0.003511
      0.88127      1.42230      6.67855         0.006311     -0.033033     -0.139766
      1.47677     -4.92241      9.80527        -0.004751     -0.020999      0.013572
      1.92763     -1.14668      7.53279         0.001542      0.005051      0.026709
      1.92348     -0.59432      4.84476        -0.110159     -0.352492     -0.070496
     -2.09148      1.05257     12.23059        -0.014315     -0.046353      0.055918
     -5.85316     -1.32927      7.24003        -0.002138     -0.009531     -0.002186
     -1.74679      5.95710      7.16432         0.032346      0.017934     -0.074316
      3.38058      1.18984      3.40902        -0.019116     -0.101085      0.266067
      3.69234      0.89454      6.59830        -0.016765     -0.016425     -0.134344
      4.54127      3.39006      6.99012        -0.017505     -0.012144     -0.004131
     -4.60338     -1.83944      8.14762        -0.001009      0.003662     -0.010877
     -1.87310     -0.25045      8.20125        -0.002246     -0.026628     -0.004025
     -1.86723     -0.30505     11.36200         0.011222     -0.002369     -0.006183
     -0.66149      5.02834      6.38259         0.049654     -0.054515     -0.059114
     -0.60949      1.96304      6.47305        -0.043655      0.017657     -0.003141
     -0.57163      1.97068      3.34250        -0.076299      0.038220      0.014858
      0.72898     -1.93809      8.22319        -0.036061     -0.041929     -0.005962
      0.75601     -1.94209     11.43845        -0.008670     -0.000691     -0.009902
      0.88464     -4.99627      8.30427         0.031295     -0.006275      0.030553
      2.09029      0.23223      3.37454        -0.004964     -0.036300     -0.292557
      4.92957      1.87950      6.46435         0.016696      0.016446     -0.017266
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.77807921 eV

  ML energy  without entropy=     -319.77807921  ML energy(sigma->0) =     -319.77807921

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.36549931 E(eV): -.31977808E+03


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




--------------------------------------- Ionic step      231  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94138   -13.36748   -12.54698     1.07193    -0.48332    -0.22923
  in kB     -27.76187   -26.61904   -24.98516     2.13456    -0.96244    -0.45647
  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.   -27.762     -26.619     -24.985       2.135      -0.962      -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)
 -----------------------------------------------------------------------------------
      2.12531      0.23098      6.52862         0.009667      0.031812      0.312607
      0.30545     -4.24278      4.74824        -0.159644     -0.378072     -0.190200
      1.33481     -2.07413      4.81277         0.520276      1.260821      0.042411
      0.29807     -1.97602      5.15466         0.094716      0.054488     -0.004873
      1.43975     -2.40699      3.78032         0.017385      0.083050      0.072351
      1.95937     -2.62207      5.51833         0.019805      0.120371     -0.036767
     -5.02667     -1.76543      9.71696        -0.005917     -0.004650     -0.006706
     -4.20315     -3.37974      7.78959         0.010517     -0.010088      0.005906
     -3.33582     -0.86962      7.87002         0.015939     -0.037756     -0.017523
     -1.75229      0.12580      9.79153         0.048812     -0.072837     -0.002010
     -1.74445      1.34313      2.42574        -0.006766     -0.020611     -0.000769
     -1.71198      1.11715      7.34124         0.051614     -0.056760     -0.043530
     -1.04134      1.89685      4.89513         0.000490      0.008079      0.001372
     -0.78370      3.52123      6.96711         0.039286     -0.002986     -0.002434
     -0.73804     -1.33754      7.78516         0.014144      0.005370     -0.003269
     -0.52691     -1.04505     11.90064        -0.003072     -0.008298      0.003645
     -4.52611      1.89028      9.65395        -0.425544     -0.289903      0.039116
      0.72340     -3.49510      7.70055        -0.027376     -0.020463      0.097715
      0.84464      5.57187      6.65935        -0.010814      0.016299      0.005922
      0.77387      1.09653      3.09136        -0.006835     -0.031548      0.156292
      0.88110     -1.86666      9.83201         0.008152      0.008405     -0.003472
      0.88127      1.42228      6.67846         0.006136     -0.032841     -0.139801
      1.47676     -4.92242      9.80527        -0.004531     -0.020976      0.013624
      1.92763     -1.14667      7.53281         0.001578      0.004919      0.027057
      1.92342     -0.59454      4.84472        -0.107343     -0.344843     -0.070463
     -2.09149      1.05255     12.23063        -0.014331     -0.046470      0.055968
     -5.85316     -1.32927      7.24003        -0.002146     -0.009548     -0.002197
     -1.74677      5.95711      7.16427         0.032341      0.017976     -0.074832
      3.38057      1.18978      3.40919        -0.018660     -0.100878      0.266133
      3.69233      0.89453      6.59822        -0.016514     -0.016304     -0.134318
      4.54126      3.39005      6.99012        -0.017539     -0.012113     -0.004135
     -4.60338     -1.83944      8.14762        -0.001019      0.003574     -0.010954
     -1.87310     -0.25046      8.20125        -0.002168     -0.026833     -0.004088
     -1.86723     -0.30505     11.36200         0.011270     -0.002488     -0.006100
     -0.66147      5.02832      6.38257         0.049832     -0.054607     -0.059287
     -0.60950      1.96304      6.47305        -0.043520      0.017550     -0.003335
     -0.57166      1.97070      3.34250        -0.076286      0.038125      0.014944
      0.72896     -1.93811      8.22319        -0.036152     -0.041995     -0.005776
      0.75601     -1.94209     11.43844        -0.008691     -0.000752     -0.009921
      0.88465     -4.99628      8.30428         0.031061     -0.006626      0.030877
      2.09029      0.23222      3.37444        -0.004767     -0.035943     -0.291828
      4.92958      1.87951      6.46434         0.016615      0.016353     -0.017353
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.78036440 eV

  ML energy  without entropy=     -319.78036440  ML energy(sigma->0) =     -319.78036440

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.36694525 E(eV): -.31978036E+03


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




--------------------------------------- Ionic step      232  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93734   -13.35360   -12.54064     1.07227    -0.48225    -0.22963
  in kB     -27.75382   -26.59140   -24.97253     2.13524    -0.96031    -0.45726
  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.   -27.754     -26.591     -24.972       2.135      -0.960      -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)
 -----------------------------------------------------------------------------------
      2.12532      0.23099      6.52874         0.009793      0.031953      0.312126
      0.30531     -4.24309      4.74809        -0.160298     -0.376776     -0.190637
      1.33524     -2.07309      4.81281         0.516464      1.251149      0.042378
      0.29838     -1.97584      5.15465         0.094474      0.055077     -0.004640
      1.43980     -2.40672      3.78055         0.017496      0.083209      0.071930
      1.95944     -2.62168      5.51821         0.020254      0.120480     -0.036421
     -5.02667     -1.76544      9.71696        -0.005906     -0.004679     -0.006813
     -4.20315     -3.37975      7.78960         0.010513     -0.010053      0.005887
     -3.33581     -0.86964      7.87001         0.015964     -0.037780     -0.017536
     -1.75226      0.12575      9.79153         0.048972     -0.073037     -0.002030
     -1.74446      1.34312      2.42574        -0.006811     -0.020642     -0.000744
     -1.71194      1.11711      7.34121         0.051630     -0.056902     -0.043552
     -1.04134      1.89685      4.89513         0.000266      0.008199      0.001385
     -0.78367      3.52123      6.96710         0.039416     -0.003028     -0.002411
     -0.73803     -1.33754      7.78515         0.014179      0.005319     -0.003347
     -0.52691     -1.04505     11.90065        -0.003053     -0.008344      0.003682
     -4.52637      1.89011      9.65397        -0.425127     -0.289476      0.039220
      0.72338     -3.49511      7.70061        -0.027478     -0.020530      0.097796
      0.84463      5.57188      6.65936        -0.010775      0.016312      0.005900
      0.77387      1.09651      3.09146        -0.007112     -0.031359      0.156209
      0.88111     -1.86666      9.83201         0.008164      0.008446     -0.003433
      0.88128      1.42226      6.67838         0.005958     -0.032644     -0.139827
      1.47676     -4.92244      9.80528        -0.004307     -0.020951      0.013676
      1.92763     -1.14667      7.53282         0.001615      0.004786      0.027406
      1.92335     -0.59475      4.84467        -0.104494     -0.337115     -0.070419
     -2.09150      1.05252     12.23066        -0.014346     -0.046586      0.056015
     -5.85316     -1.32928      7.24003        -0.002155     -0.009565     -0.002209
     -1.74675      5.95712      7.16423         0.032333      0.018019     -0.075346
      3.38056      1.18972      3.40935        -0.018197     -0.100661      0.266182
      3.69232      0.89452      6.59814        -0.016259     -0.016180     -0.134282
      4.54124      3.39005      6.99012        -0.017571     -0.012081     -0.004139
     -4.60338     -1.83944      8.14761        -0.001028      0.003485     -0.011033
     -1.87310     -0.25046      8.20125        -0.002088     -0.027040     -0.004153
     -1.86722     -0.30505     11.36200         0.011317     -0.002608     -0.006015
     -0.66146      5.02830      6.38254         0.050007     -0.054695     -0.059457
     -0.60952      1.96305      6.47305        -0.043380      0.017441     -0.003532
     -0.57169      1.97071      3.34251        -0.076267      0.038025      0.015030
      0.72895     -1.93812      8.22318        -0.036241     -0.042060     -0.005586
      0.75600     -1.94209     11.43844        -0.008713     -0.000814     -0.009938
      0.88466     -4.99628      8.30429         0.030822     -0.006982      0.031203
      2.09029      0.23220      3.37434        -0.004566     -0.035570     -0.291084
      4.92958      1.87951      6.46434         0.016534      0.016258     -0.017440
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.78263567 eV

  ML energy  without entropy=     -319.78263567  ML energy(sigma->0) =     -319.78263567

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.36839246 E(eV): -.31978264E+03


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




--------------------------------------- Ionic step      233  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93323   -13.33955   -12.53423     1.07266    -0.48120    -0.23003
  in kB     -27.74563   -26.56342   -24.95977     2.13602    -0.95823    -0.45807
  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.   -27.746     -26.563     -24.960       2.136      -0.958      -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)
 -----------------------------------------------------------------------------------
      2.12532      0.23100      6.52885         0.009922      0.032101      0.311626
      0.30518     -4.24340      4.74793        -0.160952     -0.375466     -0.191070
      1.33567     -2.07205      4.81284         0.512609      1.241365      0.042343
      0.29869     -1.97566      5.15463         0.094219      0.055663     -0.004403
      1.43986     -2.40644      3.78079         0.017606      0.083358      0.071497
      1.95950     -2.62128      5.51809         0.020706      0.120576     -0.036069
     -5.02668     -1.76544      9.71695        -0.005895     -0.004709     -0.006921
     -4.20314     -3.37975      7.78960         0.010508     -0.010018      0.005867
     -3.33580     -0.86966      7.87000         0.015988     -0.037803     -0.017548
     -1.75223      0.12571      9.79153         0.049131     -0.073235     -0.002050
     -1.74446      1.34310      2.42574        -0.006856     -0.020671     -0.000719
     -1.71191      1.11708      7.34118         0.051642     -0.057041     -0.043572
     -1.04134      1.89686      4.89513         0.000038      0.008320      0.001398
     -0.78365      3.52123      6.96710         0.039545     -0.003069     -0.002387
     -0.73802     -1.33754      7.78515         0.014213      0.005266     -0.003426
     -0.52691     -1.04506     11.90065        -0.003033     -0.008391      0.003721
     -4.52664      1.88993      9.65400        -0.424696     -0.289042      0.039323
      0.72336     -3.49512      7.70067        -0.027580     -0.020596      0.097871
      0.84463      5.57189      6.65936        -0.010734      0.016324      0.005878
      0.77386      1.09649      3.09155        -0.007393     -0.031166      0.156112
      0.88111     -1.86665      9.83201         0.008176      0.008487     -0.003392
      0.88128      1.42224      6.67829         0.005778     -0.032443     -0.139843
      1.47676     -4.92245      9.80529        -0.004079     -0.020924      0.013728
      1.92764     -1.14667      7.53284         0.001651      0.004651      0.027755
      1.92328     -0.59496      4.84463        -0.101614     -0.329310     -0.070363
     -2.09151      1.05249     12.23070        -0.014359     -0.046700      0.056058
     -5.85316     -1.32928      7.24002        -0.002163     -0.009582     -0.002222
     -1.74673      5.95713      7.16418         0.032322      0.018063     -0.075860
      3.38055      1.18966      3.40952        -0.017728     -0.100435      0.266214
      3.69231      0.89451      6.59805        -0.016000     -0.016055     -0.134236
      4.54123      3.39004      6.99011        -0.017603     -0.012048     -0.004143
     -4.60339     -1.83944      8.14761        -0.001038      0.003394     -0.011112
     -1.87310     -0.25047      8.20125        -0.002007     -0.027246     -0.004218
     -1.86722     -0.30506     11.36199         0.011363     -0.002728     -0.005929
     -0.66144      5.02828      6.38252         0.050182     -0.054779     -0.059626
     -0.60953      1.96306      6.47305        -0.043236      0.017328     -0.003731
     -0.57171      1.97072      3.34251        -0.076242      0.037921      0.015116
      0.72894     -1.93814      8.22318        -0.036329     -0.042122     -0.005392
      0.75600     -1.94209     11.43844        -0.008734     -0.000877     -0.009955
      0.88467     -4.99628      8.30430         0.030578     -0.007341      0.031531
      2.09028      0.23219      3.37423        -0.004359     -0.035180     -0.290323
      4.92959      1.87952      6.46433         0.016450      0.016161     -0.017526
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.78489291 eV

  ML energy  without entropy=     -319.78489291  ML energy(sigma->0) =     -319.78489291

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.36984096 E(eV): -.31978489E+03


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




--------------------------------------- Ionic step      234  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92905   -13.32532   -12.52775     1.07310    -0.48017    -0.23044
  in kB     -27.73731   -26.53509   -24.94687     2.13689    -0.95619    -0.45889
  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.   -27.737     -26.535     -24.947       2.137      -0.956      -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)
 -----------------------------------------------------------------------------------
      2.12532      0.23101      6.52897         0.010054      0.032254      0.311107
      0.30505     -4.24371      4.74777        -0.161607     -0.374143     -0.191498
      1.33610     -2.07102      4.81288         0.508711      1.231468      0.042307
      0.29901     -1.97548      5.15462         0.093949      0.056244     -0.004164
      1.43992     -2.40616      3.78103         0.017714      0.083498      0.071053
      1.95957     -2.62088      5.51797         0.021161      0.120657     -0.035710
     -5.02668     -1.76544      9.71695        -0.005883     -0.004740     -0.007030
     -4.20313     -3.37976      7.78960         0.010502     -0.009981      0.005846
     -3.33579     -0.86969      7.86999         0.016012     -0.037824     -0.017560
     -1.75220      0.12566      9.79152         0.049288     -0.073430     -0.002071
     -1.74447      1.34309      2.42574        -0.006902     -0.020699     -0.000693
     -1.71188      1.11704      7.34115         0.051651     -0.057179     -0.043590
     -1.04134      1.89686      4.89513        -0.000195      0.008443      0.001411
     -0.78362      3.52123      6.96710         0.039673     -0.003110     -0.002361
     -0.73801     -1.33753      7.78515         0.014247      0.005212     -0.003506
     -0.52691     -1.04506     11.90065        -0.003013     -0.008437      0.003759
     -4.52690      1.88975      9.65402        -0.424253     -0.288600      0.039424
      0.72335     -3.49514      7.70073        -0.027680     -0.020661      0.097939
      0.84462      5.57190      6.65936        -0.010691      0.016334      0.005854
      0.77386      1.09647      3.09165        -0.007676     -0.030970      0.156003
      0.88112     -1.86665      9.83201         0.008188      0.008527     -0.003349
      0.88128      1.42222      6.67820         0.005596     -0.032239     -0.139849
      1.47675     -4.92246      9.80530        -0.003845     -0.020895      0.013779
      1.92764     -1.14666      7.53286         0.001688      0.004514      0.028104
      1.92322     -0.59517      4.84459        -0.098702     -0.321430     -0.070295
     -2.09152      1.05246     12.23073        -0.014371     -0.046812      0.056099
     -5.85316     -1.32929      7.24002        -0.002171     -0.009598     -0.002234
     -1.74671      5.95714      7.16413         0.032308      0.018108     -0.076371
      3.38054      1.18959      3.40968        -0.017252     -0.100199      0.266228
      3.69230      0.89450      6.59797        -0.015737     -0.015927     -0.134179
      4.54122      3.39003      6.99011        -0.017633     -0.012013     -0.004147
     -4.60339     -1.83944      8.14760        -0.001047      0.003301     -0.011192
     -1.87310     -0.25048      8.20125        -0.001925     -0.027453     -0.004284
     -1.86721     -0.30506     11.36199         0.011408     -0.002849     -0.005841
     -0.66142      5.02826      6.38250         0.050354     -0.054860     -0.059793
     -0.60955      1.96306      6.47305        -0.043088      0.017213     -0.003932
     -0.57174      1.97074      3.34252        -0.076211      0.037813      0.015203
      0.72892     -1.93815      8.22318        -0.036414     -0.042183     -0.005195
      0.75600     -1.94209     11.43843        -0.008755     -0.000941     -0.009971
      0.88468     -4.99628      8.30431         0.030329     -0.007705      0.031861
      2.09028      0.23218      3.37413        -0.004148     -0.034774     -0.289547
      4.92959      1.87953      6.46432         0.016365      0.016062     -0.017613
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.78713604 eV

  ML energy  without entropy=     -319.78713604  ML energy(sigma->0) =     -319.78713604

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.37129081 E(eV): -.31978714E+03


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




--------------------------------------- Ionic step      235  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92480   -13.31092   -12.52120     1.07358    -0.47917    -0.23086
  in kB     -27.72885   -26.50642   -24.93383     2.13784    -0.95419    -0.45972
  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.   -27.729     -26.506     -24.934       2.138      -0.954      -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)
 -----------------------------------------------------------------------------------
      2.12533      0.23102      6.52908         0.010188      0.032414      0.310568
      0.30491     -4.24402      4.74761        -0.162263     -0.372806     -0.191922
      1.33652     -2.06998      4.81291         0.504771      1.221461      0.042270
      0.29932     -1.97529      5.15460         0.093666      0.056822     -0.003922
      1.43998     -2.40589      3.78127         0.017821      0.083626      0.070598
      1.95964     -2.62047      5.51785         0.021619      0.120726     -0.035344
     -5.02669     -1.76544      9.71694        -0.005871     -0.004772     -0.007140
     -4.20313     -3.37977      7.78961         0.010495     -0.009943      0.005824
     -3.33578     -0.86971      7.86998         0.016036     -0.037844     -0.017571
     -1.75217      0.12561      9.79152         0.049443     -0.073622     -0.002091
     -1.74447      1.34308      2.42574        -0.006947     -0.020725     -0.000667
     -1.71185      1.11701      7.34113         0.051656     -0.057315     -0.043605
     -1.04134      1.89687      4.89513        -0.000432      0.008568      0.001424
     -0.78360      3.52123      6.96710         0.039800     -0.003150     -0.002335
     -0.73800     -1.33753      7.78515         0.014280      0.005157     -0.003587
     -0.52692     -1.04507     11.90065        -0.002993     -0.008484      0.003798
     -4.52717      1.88956      9.65405        -0.423796     -0.288151      0.039525
      0.72333     -3.49515      7.70079        -0.027779     -0.020726      0.098001
      0.84461      5.57191      6.65937        -0.010647      0.016343      0.005829
      0.77385      1.09645      3.09175        -0.007961     -0.030770      0.155881
      0.88112     -1.86664      9.83200         0.008199      0.008568     -0.003306
      0.88129      1.42220      6.67812         0.005412     -0.032030     -0.139845
      1.47675     -4.92248      9.80531        -0.003607     -0.020863      0.013829
      1.92764     -1.14666      7.53288         0.001725      0.004377      0.028453
      1.92316     -0.59537      4.84454        -0.095760     -0.313477     -0.070216
     -2.09153      1.05243     12.23077        -0.014382     -0.046922      0.056136
     -5.85316     -1.32930      7.24002        -0.002180     -0.009614     -0.002247
     -1.74669      5.95716      7.16409         0.032290      0.018155     -0.076881
      3.38053      1.18953      3.40985        -0.016770     -0.099954      0.266225
      3.69229      0.89449      6.59789        -0.015470     -0.015797     -0.134111
      4.54121      3.39002      6.99011        -0.017662     -0.011976     -0.004150
     -4.60339     -1.83944      8.14760        -0.001057      0.003208     -0.011273
     -1.87310     -0.25049      8.20125        -0.001841     -0.027660     -0.004350
     -1.86721     -0.30506     11.36199         0.011453     -0.002970     -0.005751
     -0.66140      5.02824      6.38248         0.050525     -0.054936     -0.059957
     -0.60956      1.96307      6.47305        -0.042935      0.017094     -0.004136
     -0.57177      1.97075      3.34252        -0.076174      0.037700      0.015289
      0.72891     -1.93817      8.22318        -0.036498     -0.042242     -0.004994
      0.75600     -1.94209     11.43843        -0.008776     -0.001005     -0.009986
      0.88469     -4.99629      8.30432         0.030075     -0.008072      0.032192
      2.09028      0.23217      3.37403        -0.003931     -0.034352     -0.288756
      4.92960      1.87953      6.46432         0.016279      0.015961     -0.017699
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.78936494 eV

  ML energy  without entropy=     -319.78936494  ML energy(sigma->0) =     -319.78936494

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.37274204 E(eV): -.31978936E+03


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




--------------------------------------- Ionic step      236  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92048   -13.29635   -12.51458     1.07410    -0.47819    -0.23128
  in kB     -27.72026   -26.47741   -24.92065     2.13889    -0.95224    -0.46056
  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.   -27.720     -26.477     -24.921       2.139      -0.952      -0.461
  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)
 -----------------------------------------------------------------------------------
      2.12533      0.23104      6.52920         0.010324      0.032581      0.310009
      0.30478     -4.24434      4.74745        -0.162919     -0.371455     -0.192341
      1.33695     -2.06895      4.81295         0.500789      1.211346      0.042233
      0.29964     -1.97510      5.15459         0.093369      0.057394     -0.003676
      1.44004     -2.40560      3.78151         0.017926      0.083745      0.070133
      1.95971     -2.62007      5.51773         0.022080      0.120780     -0.034972
     -5.02669     -1.76545      9.71694        -0.005858     -0.004806     -0.007251
     -4.20312     -3.37977      7.78961         0.010486     -0.009904      0.005801
     -3.33577     -0.86974      7.86996         0.016060     -0.037862     -0.017582
     -1.75214      0.12557      9.79152         0.049597     -0.073812     -0.002112
     -1.74448      1.34306      2.42574        -0.006993     -0.020750     -0.000639
     -1.71182      1.11697      7.34110         0.051658     -0.057449     -0.043618
     -1.04134      1.89688      4.89513        -0.000673      0.008694      0.001437
     -0.78357      3.52122      6.96710         0.039925     -0.003190     -0.002308
     -0.73799     -1.33753      7.78515         0.014313      0.005100     -0.003669
     -0.52692     -1.04507     11.90065        -0.002972     -0.008530      0.003837
     -4.52744      1.88938      9.65407        -0.423327     -0.287694      0.039624
      0.72331     -3.49516      7.70085        -0.027877     -0.020790      0.098056
      0.84461      5.57192      6.65937        -0.010601      0.016349      0.005804
      0.77385      1.09644      3.09185        -0.008249     -0.030568      0.155747
      0.88113     -1.86664      9.83200         0.008209      0.008609     -0.003261
      0.88129      1.42218      6.67803         0.005226     -0.031817     -0.139831
      1.47675     -4.92249      9.80532        -0.003365     -0.020828      0.013880
      1.92764     -1.14666      7.53289         0.001761      0.004238      0.028803
      1.92309     -0.59558      4.84450        -0.092787     -0.305453     -0.070125
     -2.09154      1.05240     12.23080        -0.014391     -0.047029      0.056170
     -5.85316     -1.32930      7.24002        -0.002188     -0.009630     -0.002260
     -1.74667      5.95717      7.16404         0.032268      0.018203     -0.077389
      3.38051      1.18947      3.41002        -0.016281     -0.099699      0.266204
      3.69228      0.89448      6.59780        -0.015199     -0.015665     -0.134032
      4.54120      3.39002      6.99011        -0.017691     -0.011939     -0.004153
     -4.60339     -1.83944      8.14760        -0.001066      0.003112     -0.011355
     -1.87310     -0.25050      8.20124        -0.001756     -0.027867     -0.004418
     -1.86721     -0.30506     11.36199         0.011497     -0.003092     -0.005660
     -0.66139      5.02822      6.38246         0.050694     -0.055008     -0.060120
     -0.60958      1.96307      6.47304        -0.042777      0.016972     -0.004342
     -0.57179      1.97076      3.34253        -0.076131      0.037583      0.015375
      0.72890     -1.93818      8.22318        -0.036580     -0.042299     -0.004790
      0.75599     -1.94209     11.43842        -0.008796     -0.001071     -0.010000
      0.88470     -4.99629      8.30433         0.029815     -0.008442      0.032525
      2.09028      0.23215      3.37392        -0.003709     -0.033913     -0.287950
      4.92960      1.87954      6.46431         0.016192      0.015858     -0.017785
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.79157955 eV

  ML energy  without entropy=     -319.79157955  ML energy(sigma->0) =     -319.79157955

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.37419470 E(eV): -.31979158E+03


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




--------------------------------------- Ionic step      237  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91610   -13.28162   -12.50789     1.07467    -0.47724    -0.23171
  in kB     -27.71153   -26.44807   -24.90733     2.14001    -0.95034    -0.46142
  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.   -27.711     -26.448     -24.907       2.140      -0.950      -0.461
  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)
 -----------------------------------------------------------------------------------
      2.12534      0.23105      6.52932         0.010463      0.032754      0.309431
      0.30464     -4.24465      4.74729        -0.163576     -0.370091     -0.192755
      1.33738     -2.06792      4.81298         0.496767      1.201127      0.042195
      0.29996     -1.97491      5.15458         0.093058      0.057962     -0.003427
      1.44010     -2.40532      3.78175         0.018029      0.083853      0.069656
      1.95979     -2.61966      5.51761         0.022543      0.120820     -0.034593
     -5.02669     -1.76545      9.71693        -0.005845     -0.004840     -0.007363
     -4.20311     -3.37978      7.78961         0.010476     -0.009864      0.005778
     -3.33576     -0.86976      7.86995         0.016082     -0.037878     -0.017592
     -1.75211      0.12552      9.79152         0.049750     -0.074000     -0.002133
     -1.74448      1.34305      2.42574        -0.007039     -0.020773     -0.000611
     -1.71178      1.11693      7.34107         0.051655     -0.057581     -0.043628
     -1.04134      1.89688      4.89513        -0.000918      0.008822      0.001450
     -0.78355      3.52122      6.96710         0.040049     -0.003230     -0.002280
     -0.73799     -1.33752      7.78514         0.014344      0.005042     -0.003752
     -0.52692     -1.04508     11.90066        -0.002951     -0.008577      0.003877
     -4.52771      1.88920      9.65410        -0.422845     -0.287230      0.039722
      0.72329     -3.49517      7.70092        -0.027974     -0.020854      0.098105
      0.84460      5.57193      6.65938        -0.010554      0.016354      0.005777
      0.77384      1.09642      3.09195        -0.008540     -0.030362      0.155599
      0.88113     -1.86663      9.83200         0.008219      0.008650     -0.003215
      0.88129      1.42216      6.67794         0.005037     -0.031601     -0.139806
      1.47675     -4.92250      9.80533        -0.003117     -0.020791      0.013930
      1.92764     -1.14666      7.53291         0.001798      0.004097      0.029152
      1.92303     -0.59577      4.84445        -0.089786     -0.297361     -0.070021
     -2.09154      1.05237     12.23084        -0.014399     -0.047135      0.056200
     -5.85317     -1.32931      7.24002        -0.002197     -0.009645     -0.002273
     -1.74665      5.95718      7.16399         0.032243      0.018251     -0.077895
      3.38050      1.18940      3.41019        -0.015785     -0.099435      0.266165
      3.69227      0.89447      6.59772        -0.014924     -0.015531     -0.133942
      4.54119      3.39001      6.99010        -0.017718     -0.011900     -0.004155
     -4.60339     -1.83944      8.14759        -0.001075      0.003016     -0.011437
     -1.87310     -0.25051      8.20124        -0.001670     -0.028075     -0.004485
     -1.86720     -0.30506     11.36199         0.011540     -0.003215     -0.005567
     -0.66137      5.02820      6.38244         0.050861     -0.055077     -0.060281
     -0.60959      1.96308      6.47304        -0.042615      0.016847     -0.004550
     -0.57182      1.97078      3.34253        -0.076082      0.037462      0.015461
      0.72888     -1.93820      8.22317        -0.036660     -0.042354     -0.004582
      0.75599     -1.94209     11.43842        -0.008816     -0.001137     -0.010014
      0.88471     -4.99629      8.30435         0.029551     -0.008817      0.032860
      2.09028      0.23214      3.37382        -0.003482     -0.033456     -0.287129
      4.92961      1.87954      6.46430         0.016103      0.015753     -0.017871
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.79377977 eV

  ML energy  without entropy=     -319.79377977  ML energy(sigma->0) =     -319.79377977

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.37564881 E(eV): -.31979378E+03


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




--------------------------------------- Ionic step      238  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91164   -13.26672   -12.50113     1.07528    -0.47631    -0.23215
  in kB     -27.70266   -26.41840   -24.89386     2.14123    -0.94849    -0.46229
  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.   -27.703     -26.418     -24.894       2.141      -0.948      -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)
 -----------------------------------------------------------------------------------
      2.12534      0.23106      6.52944         0.010605      0.032933      0.308833
      0.30450     -4.24497      4.74712        -0.164234     -0.368713     -0.193164
      1.33780     -2.06689      4.81302         0.492706      1.190804      0.042156
      0.30027     -1.97471      5.15456         0.092733      0.058525     -0.003176
      1.44016     -2.40503      3.78199         0.018130      0.083950      0.069168
      1.95986     -2.61924      5.51749         0.023008      0.120846     -0.034207
     -5.02670     -1.76545      9.71693        -0.005831     -0.004876     -0.007477
     -4.20311     -3.37978      7.78962         0.010464     -0.009823      0.005753
     -3.33575     -0.86978      7.86994         0.016105     -0.037893     -0.017601
     -1.75208      0.12547      9.79152         0.049901     -0.074184     -0.002154
     -1.74448      1.34304      2.42574        -0.007085     -0.020795     -0.000582
     -1.71175      1.11690      7.34104         0.051649     -0.057711     -0.043636
     -1.04134      1.89689      4.89513        -0.001168      0.008951      0.001463
     -0.78352      3.52122      6.96710         0.040171     -0.003269     -0.002251
     -0.73798     -1.33752      7.78514         0.014375      0.004983     -0.003836
     -0.52692     -1.04508     11.90066        -0.002930     -0.008624      0.003917
     -4.52798      1.88902      9.65412        -0.422351     -0.286759      0.039819
      0.72328     -3.49519      7.70098        -0.028069     -0.020916      0.098146
      0.84459      5.57194      6.65938        -0.010504      0.016357      0.005749
      0.77384      1.09640      3.09205        -0.008833     -0.030153      0.155438
      0.88114     -1.86662      9.83200         0.008229      0.008691     -0.003168
      0.88130      1.42214      6.67785         0.004847     -0.031380     -0.139772
      1.47674     -4.92252      9.80533        -0.002865     -0.020752      0.013979
      1.92764     -1.14665      7.53293         0.001835      0.003955      0.029502
      1.92298     -0.59597      4.84441        -0.086757     -0.289204     -0.069905
     -2.09155      1.05234     12.23087        -0.014405     -0.047239      0.056228
     -5.85317     -1.32931      7.24002        -0.002205     -0.009661     -0.002286
     -1.74663      5.95719      7.16394         0.032215      0.018302     -0.078399
      3.38049      1.18934      3.41036        -0.015282     -0.099161      0.266108
      3.69226      0.89446      6.59763        -0.014645     -0.015394     -0.133841
      4.54118      3.39000      6.99010        -0.017745     -0.011859     -0.004157
     -4.60339     -1.83943      8.14759        -0.001084      0.002918     -0.011521
     -1.87310     -0.25052      8.20124        -0.001582     -0.028283     -0.004554
     -1.86720     -0.30506     11.36198         0.011583     -0.003338     -0.005472
     -0.66135      5.02818      6.38242         0.051026     -0.055141     -0.060439
     -0.60961      1.96309      6.47304        -0.042449      0.016720     -0.004761
     -0.57185      1.97079      3.34254        -0.076027      0.037335      0.015547
      0.72887     -1.93821      8.22317        -0.036739     -0.042407     -0.004370
      0.75599     -1.94210     11.43842        -0.008836     -0.001205     -0.010026
      0.88472     -4.99629      8.30436         0.029282     -0.009195      0.033197
      2.09028      0.23213      3.37371        -0.003249     -0.032982     -0.286293
      4.92962      1.87955      6.46430         0.016013      0.015646     -0.017957
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.79596553 eV

  ML energy  without entropy=     -319.79596553  ML energy(sigma->0) =     -319.79596553

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.37710442 E(eV): -.31979597E+03


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




--------------------------------------- Ionic step      239  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90712   -13.25166   -12.49430     1.07593    -0.47540    -0.23259
  in kB     -27.69365   -26.38841   -24.88025     2.14253    -0.94668    -0.46317
  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.   -27.694     -26.388     -24.880       2.143      -0.947      -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)
 -----------------------------------------------------------------------------------
      2.12534      0.23107      6.52955         0.010750      0.033119      0.308215
      0.30436     -4.24529      4.74696        -0.164893     -0.367322     -0.193568
      1.33823     -2.06586      4.81306         0.488606      1.180381      0.042116
      0.30059     -1.97451      5.15455         0.092394      0.059083     -0.002921
      1.44022     -2.40475      3.78222         0.018229      0.084037      0.068669
      1.95994     -2.61883      5.51737         0.023476      0.120858     -0.033815
     -5.02670     -1.76546      9.71692        -0.005817     -0.004913     -0.007592
     -4.20310     -3.37979      7.78962         0.010451     -0.009781      0.005728
     -3.33574     -0.86981      7.86993         0.016127     -0.037906     -0.017610
     -1.75204      0.12543      9.79152         0.050050     -0.074366     -0.002175
     -1.74449      1.34302      2.42573        -0.007132     -0.020815     -0.000552
     -1.71172      1.11686      7.34102         0.051639     -0.057838     -0.043642
     -1.04134      1.89689      4.89513        -0.001423      0.009082      0.001476
     -0.78350      3.52122      6.96709         0.040292     -0.003308     -0.002220
     -0.73797     -1.33752      7.78514         0.014406      0.004923     -0.003922
     -0.52692     -1.04509     11.90066        -0.002909     -0.008671      0.003958
     -4.52825      1.88883      9.65415        -0.421843     -0.286280      0.039914
      0.72326     -3.49520      7.70104        -0.028163     -0.020978      0.098181
      0.84459      5.57195      6.65938        -0.010453      0.016358      0.005721
      0.77383      1.09638      3.09215        -0.009128     -0.029942      0.155264
      0.88114     -1.86662      9.83200         0.008238      0.008731     -0.003119
      0.88130      1.42212      6.67776         0.004655     -0.031156     -0.139727
      1.47674     -4.92253      9.80534        -0.002608     -0.020710      0.014028
      1.92764     -1.14665      7.53295         0.001872      0.003813      0.029851
      1.92292     -0.59615      4.84436        -0.083701     -0.280983     -0.069776
     -2.09156      1.05231     12.23091        -0.014410     -0.047340      0.056252
     -5.85317     -1.32932      7.24002        -0.002214     -0.009675     -0.002300
     -1.74661      5.95720      7.16389         0.032182      0.018353     -0.078900
      3.38048      1.18928      3.41053        -0.014774     -0.098877      0.266032
      3.69225      0.89445      6.59754        -0.014363     -0.015256     -0.133729
      4.54117      3.38999      6.99010        -0.017770     -0.011817     -0.004158
     -4.60339     -1.83943      8.14758        -0.001093      0.002819     -0.011605
     -1.87310     -0.25053      8.20124        -0.001493     -0.028492     -0.004623
     -1.86719     -0.30506     11.36198         0.011625     -0.003462     -0.005376
     -0.66133      5.02816      6.38239         0.051189     -0.055200     -0.060595
     -0.60962      1.96309      6.47304        -0.042278      0.016589     -0.004974
     -0.57188      1.97081      3.34255        -0.075965      0.037205      0.015633
      0.72886     -1.93823      8.22317        -0.036815     -0.042459     -0.004154
      0.75598     -1.94210     11.43841        -0.008856     -0.001273     -0.010037
      0.88474     -4.99630      8.30437         0.029009     -0.009577      0.033536
      2.09028      0.23212      3.37361        -0.003011     -0.032490     -0.285442
      4.92962      1.87955      6.46429         0.015921      0.015538     -0.018042
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.79813675 eV

  ML energy  without entropy=     -319.79813675  ML energy(sigma->0) =     -319.79813675

      MLFF:  cpu time      0.0099: real time      0.0152
     LOOP+:  cpu time      0.0099: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.37856158 E(eV): -.31979814E+03


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




--------------------------------------- Ionic step      240  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90253   -13.23645   -12.48743     1.07663    -0.47454    -0.23303
  in kB     -27.68451   -26.35812   -24.86657     2.14393    -0.94497    -0.46404
  external pressure =      -26.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.30 kB
  Total+kin.   -27.684     -26.358     -24.867       2.144      -0.945      -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)
 -----------------------------------------------------------------------------------
      2.12535      0.23109      6.52967         0.010897      0.033313      0.307578
      0.30422     -4.24561      4.74679        -0.165554     -0.365914     -0.193961
      1.33865     -2.06484      4.81309         0.484468      1.169860      0.042076
      0.30091     -1.97430      5.15454         0.092041      0.059635     -0.002664
      1.44028     -2.40445      3.78246         0.018325      0.084112      0.068160
      1.96002     -2.61841      5.51725         0.023945      0.120855     -0.033417
     -5.02670     -1.76546      9.71692        -0.005802     -0.004952     -0.007708
     -4.20309     -3.37980      7.78962         0.010437     -0.009738      0.005702
     -3.33572     -0.86983      7.86992         0.016149     -0.037918     -0.017618
     -1.75201      0.12538      9.79152         0.050198     -0.074546     -0.002196
     -1.74449      1.34301      2.42573        -0.007179     -0.020834     -0.000521
     -1.71168      1.11682      7.34099         0.051626     -0.057963     -0.043645
     -1.04134      1.89690      4.89513        -0.001681      0.009214      0.001489
     -0.78347      3.52122      6.96709         0.040412     -0.003346     -0.002189
     -0.73796     -1.33751      7.78514         0.014436      0.004861     -0.004009
     -0.52693     -1.04509     11.90066        -0.002887     -0.008718      0.003999
     -4.52853      1.88864      9.65417        -0.421322     -0.285794      0.040009
      0.72324     -3.49521      7.70111        -0.028256     -0.021040      0.098210
      0.84458      5.57196      6.65939        -0.010400      0.016357      0.005691
      0.77383      1.09636      3.09225        -0.009426     -0.029726      0.155076
      0.88115     -1.86661      9.83199         0.008246      0.008772     -0.003068
      0.88130      1.42210      6.67767         0.004460     -0.030927     -0.139671
      1.47674     -4.92254      9.80535        -0.002346     -0.020665      0.014077
      1.92764     -1.14665      7.53297         0.001908      0.003668      0.030200
      1.92286     -0.59634      4.84432        -0.080618     -0.272702     -0.069634
     -2.09157      1.05228     12.23095        -0.014414     -0.047439      0.056272
     -5.85317     -1.32933      7.24001        -0.002222     -0.009690     -0.002314
     -1.74659      5.95721      7.16384         0.032146      0.018407     -0.079399
      3.38047      1.18921      3.41070        -0.014258     -0.098583      0.265937
      3.69224      0.89444      6.59746        -0.014076     -0.015116     -0.133605
      4.54115      3.38999      6.99009        -0.017794     -0.011774     -0.004159
     -4.60339     -1.83943      8.14758        -0.001101      0.002718     -0.011691
     -1.87310     -0.25054      8.20124        -0.001403     -0.028700     -0.004693
     -1.86719     -0.30506     11.36198         0.011668     -0.003589     -0.005283
     -0.66131      5.02814      6.38237         0.051350     -0.055255     -0.060750
     -0.60964      1.96310      6.47304        -0.042103      0.016455     -0.005190
     -0.57191      1.97082      3.34255        -0.075898      0.037069      0.015718
      0.72884     -1.93824      8.22317        -0.036889     -0.042508     -0.003935
      0.75598     -1.94210     11.43841        -0.008875     -0.001342     -0.010047
      0.88475     -4.99630      8.30438         0.028730     -0.009962      0.033876
      2.09027      0.23210      3.37350        -0.002767     -0.031981     -0.284577
      4.92963      1.87956      6.46428         0.015829      0.015427     -0.018127
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.80029337 eV

  ML energy  without entropy=     -319.80029337  ML energy(sigma->0) =     -319.80029337

      MLFF:  cpu time      0.0108: real time      0.0121
     LOOP+:  cpu time      0.0108: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.38002032 E(eV): -.31980029E+03


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




--------------------------------------- Ionic step      241  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89787   -13.22107   -12.48045     1.07737    -0.47369    -0.23349
  in kB     -27.67522   -26.32750   -24.85267     2.14539    -0.94327    -0.46495
  external pressure =      -26.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.28 kB
  Total+kin.   -27.675     -26.327     -24.853       2.146      -0.943      -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)
 -----------------------------------------------------------------------------------
      2.12535      0.23110      6.52979         0.011046      0.033513      0.306922
      0.30407     -4.24593      4.74662        -0.166214     -0.364495     -0.194355
      1.33907     -2.06381      4.81313         0.480294      1.159244      0.042035
      0.30124     -1.97410      5.15453         0.091675      0.060181     -0.002403
      1.44035     -2.40416      3.78270         0.018420      0.084177      0.067640
      1.96011     -2.61799      5.51714         0.024417      0.120837     -0.033013
     -5.02671     -1.76546      9.71691        -0.005786     -0.004991     -0.007825
     -4.20309     -3.37980      7.78963         0.010421     -0.009694      0.005674
     -3.33571     -0.86986      7.86991         0.016170     -0.037927     -0.017626
     -1.75198      0.12533      9.79151         0.050344     -0.074722     -0.002217
     -1.74450      1.34300      2.42573        -0.007225     -0.020851     -0.000489
     -1.71165      1.11678      7.34096         0.051608     -0.058086     -0.043645
     -1.04135      1.89690      4.89514        -0.001945      0.009349      0.001502
     -0.78344      3.52121      6.96709         0.040530     -0.003384     -0.002157
     -0.73795     -1.33751      7.78513         0.014464      0.004798     -0.004096
     -0.52693     -1.04510     11.90067        -0.002865     -0.008765      0.004040
     -4.52880      1.88846      9.65420        -0.420789     -0.285300      0.040102
      0.72322     -3.49523      7.70117        -0.028348     -0.021100      0.098231
      0.84457      5.57197      6.65939        -0.010346      0.016354      0.005661
      0.77382      1.09634      3.09235        -0.009726     -0.029508      0.154874
      0.88116     -1.86661      9.83199         0.008254      0.008813     -0.003017
      0.88131      1.42208      6.67758         0.004264     -0.030695     -0.139605
      1.47674     -4.92256      9.80536        -0.002078     -0.020618      0.014126
      1.92764     -1.14664      7.53299         0.001945      0.003523      0.030548
      1.92281     -0.59652      4.84427        -0.077510     -0.264364     -0.069479
     -2.09158      1.05225     12.23098        -0.014416     -0.047536      0.056289
     -5.85317     -1.32933      7.24001        -0.002230     -0.009704     -0.002328
     -1.74657      5.95723      7.16379         0.032106      0.018461     -0.079894
      3.38046      1.18915      3.41087        -0.013736     -0.098279      0.265824
      3.69223      0.89443      6.59737        -0.013785     -0.014974     -0.133470
      4.54114      3.38998      6.99009        -0.017817     -0.011730     -0.004160
     -4.60339     -1.83943      8.14757        -0.001110      0.002616     -0.011777
     -1.87310     -0.25056      8.20124        -0.001311     -0.028909     -0.004764
     -1.86718     -0.30506     11.36198         0.011708     -0.003714     -0.005183
     -0.66129      5.02812      6.38235         0.051509     -0.055306     -0.060901
     -0.60966      1.96311      6.47304        -0.041923      0.016318     -0.005407
     -0.57193      1.97083      3.34256        -0.075824      0.036930      0.015804
      0.72883     -1.93826      8.22317        -0.036961     -0.042555     -0.003713
      0.75598     -1.94210     11.43841        -0.008894     -0.001412     -0.010056
      0.88476     -4.99630      8.30439         0.028447     -0.010351      0.034218
      2.09027      0.23209      3.37340        -0.002518     -0.031453     -0.283698
      4.92963      1.87957      6.46428         0.015735      0.015315     -0.018212
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.80243533 eV

  ML energy  without entropy=     -319.80243533  ML energy(sigma->0) =     -319.80243533

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.38148068 E(eV): -.31980244E+03


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




--------------------------------------- Ionic step      242  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89313   -13.20554   -12.47339     1.07814    -0.47286    -0.23395
  in kB     -27.66579   -26.29656   -24.83862     2.14694    -0.94163    -0.46587
  external pressure =      -26.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.27 kB
  Total+kin.   -27.666     -26.296     -24.839       2.147      -0.942      -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)
 -----------------------------------------------------------------------------------
      2.12536      0.23111      6.52991         0.011199      0.033720      0.306245
      0.30393     -4.24625      4.74645        -0.166875     -0.363063     -0.194744
      1.33950     -2.06279      4.81317         0.476084      1.148536      0.041995
      0.30156     -1.97389      5.15452         0.091294      0.060721     -0.002140
      1.44041     -2.40387      3.78294         0.018513      0.084230      0.067110
      1.96019     -2.61756      5.51702         0.024890      0.120804     -0.032603
     -5.02671     -1.76547      9.71691        -0.005770     -0.005032     -0.007943
     -4.20308     -3.37981      7.78963         0.010404     -0.009649      0.005646
     -3.33570     -0.86988      7.86990         0.016191     -0.037936     -0.017633
     -1.75195      0.12528      9.79151         0.050489     -0.074896     -0.002238
     -1.74450      1.34298      2.42573        -0.007273     -0.020867     -0.000457
     -1.71161      1.11675      7.34093         0.051586     -0.058207     -0.043643
     -1.04135      1.89691      4.89514        -0.002212      0.009485      0.001515
     -0.78342      3.52121      6.96709         0.040646     -0.003421     -0.002123
     -0.73794     -1.33751      7.78513         0.014493      0.004733     -0.004185
     -0.52693     -1.04511     11.90067        -0.002842     -0.008813      0.004083
     -4.52908      1.88827      9.65423        -0.420242     -0.284800      0.040194
      0.72320     -3.49524      7.70124        -0.028438     -0.021160      0.098245
      0.84457      5.57198      6.65939        -0.010289      0.016349      0.005629
      0.77381      1.09632      3.09245        -0.010028     -0.029287      0.154659
      0.88116     -1.86660      9.83199         0.008261      0.008853     -0.002964
      0.88131      1.42206      6.67748         0.004065     -0.030458     -0.139528
      1.47674     -4.92257      9.80537        -0.001806     -0.020568      0.014173
      1.92765     -1.14664      7.53301         0.001982      0.003377      0.030896
      1.92276     -0.59670      4.84423        -0.074378     -0.255971     -0.069311
     -2.09159      1.05222     12.23102        -0.014417     -0.047631      0.056303
     -5.85317     -1.32934      7.24001        -0.002239     -0.009718     -0.002342
     -1.74655      5.95724      7.16373         0.032063      0.018517     -0.080387
      3.38046      1.18908      3.41105        -0.013208     -0.097965      0.265691
      3.69222      0.89442      6.59728        -0.013491     -0.014829     -0.133323
      4.54113      3.38997      6.99009        -0.017839     -0.011684     -0.004160
     -4.60339     -1.83943      8.14757        -0.001118      0.002512     -0.011864
     -1.87311     -0.25057      8.20123        -0.001217     -0.029119     -0.004835
     -1.86718     -0.30507     11.36198         0.011747     -0.003839     -0.005082
     -0.66127      5.02810      6.38233         0.051666     -0.055353     -0.061051
     -0.60967      1.96311      6.47303        -0.041738      0.016177     -0.005627
     -0.57196      1.97085      3.34256        -0.075744      0.036785      0.015889
      0.72882     -1.93828      8.22317        -0.037031     -0.042601     -0.003486
      0.75597     -1.94210     11.43840        -0.008913     -0.001483     -0.010064
      0.88477     -4.99631      8.30441         0.028159     -0.010744      0.034561
      2.09027      0.23208      3.37329        -0.002264     -0.030907     -0.282804
      4.92964      1.87957      6.46427         0.015640      0.015201     -0.018296
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.80456258 eV

  ML energy  without entropy=     -319.80456258  ML energy(sigma->0) =     -319.80456258

      MLFF:  cpu time      0.0113: real time      0.0117
     LOOP+:  cpu time      0.0113: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.38294271 E(eV): -.31980456E+03


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




--------------------------------------- Ionic step      243  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88833   -13.18985   -12.46626     1.07896    -0.47206    -0.23442
  in kB     -27.65622   -26.26532   -24.82442     2.14856    -0.94004    -0.46680
  external pressure =      -26.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.25 kB
  Total+kin.   -27.656     -26.265     -24.824       2.149      -0.940      -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)
 -----------------------------------------------------------------------------------
      2.12536      0.23113      6.53003         0.011354      0.033935      0.305549
      0.30378     -4.24657      4.74628        -0.167536     -0.361617     -0.195128
      1.33992     -2.06177      4.81320         0.471840      1.137738      0.041953
      0.30188     -1.97367      5.15452         0.090901      0.061255     -0.001875
      1.44048     -2.40357      3.78318         0.018603      0.084272      0.066570
      1.96028     -2.61714      5.51690         0.025364      0.120757     -0.032186
     -5.02672     -1.76547      9.71690        -0.005753     -0.005075     -0.008062
     -4.20307     -3.37982      7.78964         0.010386     -0.009604      0.005617
     -3.33569     -0.86991      7.86988         0.016211     -0.037942     -0.017639
     -1.75191      0.12523      9.79151         0.050632     -0.075066     -0.002260
     -1.74451      1.34297      2.42573        -0.007320     -0.020881     -0.000423
     -1.71158      1.11671      7.34090         0.051561     -0.058325     -0.043638
     -1.04135      1.89692      4.89514        -0.002485      0.009622      0.001527
     -0.78339      3.52121      6.96709         0.040761     -0.003458     -0.002088
     -0.73793     -1.33750      7.78513         0.014520      0.004667     -0.004276
     -0.52693     -1.04511     11.90067        -0.002819     -0.008860      0.004125
     -4.52936      1.88808      9.65425        -0.419683     -0.284292      0.040284
      0.72318     -3.49526      7.70130        -0.028527     -0.021220      0.098252
      0.84456      5.57200      6.65940        -0.010231      0.016341      0.005596
      0.77381      1.09630      3.09255        -0.010332     -0.029063      0.154429
      0.88117     -1.86660      9.83199         0.008267      0.008894     -0.002909
      0.88131      1.42204      6.67739         0.003865     -0.030218     -0.139440
      1.47674     -4.92258      9.80538        -0.001529     -0.020516      0.014221
      1.92765     -1.14664      7.53303         0.002018      0.003230      0.031243
      1.92271     -0.59687      4.84418        -0.071223     -0.247527     -0.069130
     -2.09160      1.05219     12.23106        -0.014416     -0.047723      0.056313
     -5.85317     -1.32935      7.24001        -0.002247     -0.009731     -0.002357
     -1.74653      5.95725      7.16368         0.032016      0.018575     -0.080877
      3.38045      1.18902      3.41123        -0.012674     -0.097642      0.265539
      3.69221      0.89441      6.59719        -0.013192     -0.014683     -0.133164
      4.54112      3.38996      6.99009        -0.017860     -0.011636     -0.004160
     -4.60339     -1.83943      8.14757        -0.001126      0.002407     -0.011953
     -1.87311     -0.25058      8.20123        -0.001123     -0.029328     -0.004908
     -1.86718     -0.30507     11.36197         0.011786     -0.003965     -0.004978
     -0.66125      5.02808      6.38230         0.051821     -0.055394     -0.061198
     -0.60969      1.96312      6.47303        -0.041550      0.016034     -0.005850
     -0.57199      1.97086      3.34257        -0.075658      0.036636      0.015975
      0.72880     -1.93829      8.22316        -0.037099     -0.042644     -0.003256
      0.75597     -1.94210     11.43840        -0.008931     -0.001555     -0.010070
      0.88478     -4.99631      8.30442         0.027867     -0.011140      0.034907
      2.09027      0.23207      3.37318        -0.002004     -0.030342     -0.281897
      4.92965      1.87958      6.46426         0.015544      0.015085     -0.018380
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.80667506 eV

  ML energy  without entropy=     -319.80667506  ML energy(sigma->0) =     -319.80667506

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.38440645 E(eV): -.31980668E+03


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




--------------------------------------- Ionic step      244  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88345   -13.17401   -12.45906     1.07982    -0.47129    -0.23489
  in kB     -27.64651   -26.23378   -24.81008     2.15027    -0.93850    -0.46774
  external pressure =      -26.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.23 kB
  Total+kin.   -27.646     -26.233     -24.810       2.150      -0.938      -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)
 -----------------------------------------------------------------------------------
      2.12537      0.23114      6.53015         0.011512      0.034157      0.304833
      0.30363     -4.24689      4.74611        -0.168197     -0.360158     -0.195506
      1.34034     -2.06075      4.81324         0.467562      1.126853      0.041912
      0.30221     -1.97346      5.15451         0.090494      0.061783     -0.001606
      1.44054     -2.40327      3.78342         0.018690      0.084302      0.066020
      1.96037     -2.61671      5.51679         0.025840      0.120694     -0.031765
     -5.02672     -1.76547      9.71690        -0.005736     -0.005118     -0.008183
     -4.20307     -3.37982      7.78964         0.010366     -0.009557      0.005586
     -3.33568     -0.86993      7.86987         0.016231     -0.037947     -0.017645
     -1.75188      0.12518      9.79151         0.050773     -0.075234     -0.002281
     -1.74451      1.34296      2.42573        -0.007367     -0.020893     -0.000389
     -1.71155      1.11667      7.34087         0.051531     -0.058441     -0.043631
     -1.04135      1.89692      4.89514        -0.002762      0.009762      0.001540
     -0.78336      3.52121      6.96709         0.040875     -0.003494     -0.002053
     -0.73792     -1.33750      7.78512         0.014547      0.004600     -0.004367
     -0.52693     -1.04512     11.90068        -0.002796     -0.008908      0.004168
     -4.52964      1.88789      9.65428        -0.419111     -0.283776      0.040374
      0.72316     -3.49527      7.70137        -0.028614     -0.021278      0.098252
      0.84455      5.57201      6.65940        -0.010171      0.016332      0.005563
      0.77380      1.09628      3.09266        -0.010638     -0.028836      0.154186
      0.88117     -1.86659      9.83199         0.008273      0.008934     -0.002853
      0.88132      1.42202      6.67730         0.003663     -0.029974     -0.139341
      1.47674     -4.92260      9.80539        -0.001246     -0.020460      0.014268
      1.92765     -1.14664      7.53305         0.002055      0.003081      0.031590
      1.92266     -0.59704      4.84413        -0.068045     -0.239034     -0.068935
     -2.09161      1.05215     12.23110        -0.014413     -0.047813      0.056319
     -5.85318     -1.32935      7.24001        -0.002256     -0.009745     -0.002372
     -1.74651      5.95726      7.16363         0.031964      0.018635     -0.081363
      3.38044      1.18895      3.41140        -0.012134     -0.097308      0.265368
      3.69220      0.89440      6.59710        -0.012890     -0.014535     -0.132993
      4.54111      3.38996      6.99008        -0.017880     -0.011588     -0.004160
     -4.60339     -1.83943      8.14756        -0.001134      0.002301     -0.012042
     -1.87311     -0.25059      8.20123        -0.001026     -0.029538     -0.004981
     -1.86717     -0.30507     11.36197         0.011824     -0.004092     -0.004873
     -0.66123      5.02806      6.38228         0.051973     -0.055432     -0.061343
     -0.60970      1.96312      6.47303        -0.041356      0.015887     -0.006074
     -0.57202      1.97087      3.34257        -0.075565      0.036482      0.016060
      0.72879     -1.93831      8.22316        -0.037165     -0.042686     -0.003022
      0.75597     -1.94210     11.43840        -0.008950     -0.001628     -0.010076
      0.88479     -4.99632      8.30443         0.027570     -0.011539      0.035253
      2.09027      0.23206      3.37307        -0.001738     -0.029758     -0.280975
      4.92965      1.87958      6.46426         0.015447      0.014967     -0.018463
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.80877273 eV

  ML energy  without entropy=     -319.80877273  ML energy(sigma->0) =     -319.80877273

      MLFF:  cpu time      0.0098: real time      0.0158
     LOOP+:  cpu time      0.0098: real time      0.0158

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.38587194 E(eV): -.31980877E+03


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




--------------------------------------- Ionic step      245  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87850   -13.15803   -12.45178     1.08071    -0.47055    -0.23537
  in kB     -27.63666   -26.20195   -24.79558     2.15205    -0.93702    -0.46870
  external pressure =      -26.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.21 kB
  Total+kin.   -27.637     -26.202     -24.796       2.152      -0.937      -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)
 -----------------------------------------------------------------------------------
      2.12537      0.23115      6.53028         0.011673      0.034386      0.304098
      0.30348     -4.24721      4.74593        -0.168859     -0.358686     -0.195879
      1.34076     -2.05974      4.81328         0.463253      1.115885      0.041870
      0.30253     -1.97323      5.15450         0.090073      0.062304     -0.001335
      1.44061     -2.40296      3.78366         0.018775      0.084321      0.065460
      1.96046     -2.61627      5.51667         0.026316      0.120616     -0.031337
     -5.02672     -1.76548      9.71689        -0.005718     -0.005163     -0.008304
     -4.20306     -3.37983      7.78964         0.010344     -0.009509      0.005555
     -3.33567     -0.86996      7.86986         0.016250     -0.037950     -0.017650
     -1.75184      0.12513      9.79151         0.050912     -0.075399     -0.002303
     -1.74452      1.34294      2.42573        -0.007415     -0.020903     -0.000354
     -1.71151      1.11663      7.34084         0.051497     -0.058554     -0.043621
     -1.04135      1.89693      4.89514        -0.003044      0.009903      0.001552
     -0.78334      3.52120      6.96709         0.040986     -0.003530     -0.002016
     -0.73791     -1.33750      7.78512         0.014573      0.004531     -0.004460
     -0.52694     -1.04512     11.90068        -0.002773     -0.008956      0.004212
     -4.52992      1.88770      9.65431        -0.418525     -0.283254      0.040462
      0.72314     -3.49528      7.70143        -0.028700     -0.021336      0.098244
      0.84455      5.57202      6.65941        -0.010109      0.016321      0.005528
      0.77379      1.09626      3.09276        -0.010946     -0.028605      0.153928
      0.88118     -1.86658      9.83198         0.008278      0.008975     -0.002796
      0.88132      1.42200      6.67721         0.003460     -0.029726     -0.139230
      1.47673     -4.92261      9.80540        -0.000959     -0.020402      0.014314
      1.92765     -1.14664      7.53307         0.002092      0.002932      0.031935
      1.92261     -0.59720      4.84409        -0.064846     -0.230497     -0.068726
     -2.09162      1.05212     12.23113        -0.014409     -0.047901      0.056322
     -5.85318     -1.32936      7.24001        -0.002264     -0.009757     -0.002387
     -1.74648      5.95728      7.16357         0.031909      0.018697     -0.081846
      3.38043      1.18889      3.41158        -0.011587     -0.096964      0.265176
      3.69220      0.89439      6.59702        -0.012584     -0.014385     -0.132810
      4.54110      3.38995      6.99008        -0.017898     -0.011538     -0.004159
     -4.60339     -1.83943      8.14756        -0.001142      0.002193     -0.012132
     -1.87311     -0.25060      8.20123        -0.000929     -0.029748     -0.005054
     -1.86717     -0.30507     11.36197         0.011862     -0.004219     -0.004766
     -0.66121      5.02804      6.38226         0.052123     -0.055464     -0.061485
     -0.60972      1.96313      6.47303        -0.041159      0.015738     -0.006301
     -0.57205      1.97089      3.34258        -0.075466      0.036324      0.016145
      0.72877     -1.93833      8.22316        -0.037228     -0.042725     -0.002784
      0.75596     -1.94210     11.43839        -0.008968     -0.001702     -0.010080
      0.88480     -4.99632      8.30445         0.027269     -0.011942      0.035602
      2.09027      0.23205      3.37297        -0.001467     -0.029156     -0.280041
      4.92966      1.87959      6.46425         0.015349      0.014848     -0.018546
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.81085557 eV

  ML energy  without entropy=     -319.81085557  ML energy(sigma->0) =     -319.81085557

      MLFF:  cpu time      0.0098: real time      0.0144
     LOOP+:  cpu time      0.0098: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.38733923 E(eV): -.31981086E+03


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




--------------------------------------- Ionic step      246  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87348   -13.14190   -12.44442     1.08164    -0.46984    -0.23586
  in kB     -27.62667   -26.16984   -24.78093     2.15390    -0.93560    -0.46967
  external pressure =      -26.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.19 kB
  Total+kin.   -27.627     -26.169     -24.781       2.154      -0.936      -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)
 -----------------------------------------------------------------------------------
      2.12537      0.23117      6.53040         0.011836      0.034622      0.303343
      0.30333     -4.24754      4.74575        -0.169522     -0.357200     -0.196246
      1.34118     -2.05872      4.81332         0.458913      1.104836      0.041829
      0.30286     -1.97301      5.15450         0.089639      0.062818     -0.001062
      1.44068     -2.40266      3.78389         0.018858      0.084329      0.064890
      1.96055     -2.61584      5.51656         0.026793      0.120523     -0.030905
     -5.02673     -1.76548      9.71689        -0.005699     -0.005210     -0.008427
     -4.20305     -3.37984      7.78965         0.010321     -0.009460      0.005523
     -3.33566     -0.86998      7.86985         0.016269     -0.037952     -0.017655
     -1.75181      0.12508      9.79151         0.051050     -0.075561     -0.002325
     -1.74452      1.34293      2.42573        -0.007463     -0.020912     -0.000318
     -1.71148      1.11659      7.34081         0.051460     -0.058665     -0.043609
     -1.04135      1.89694      4.89514        -0.003330      0.010046      0.001565
     -0.78331      3.52120      6.96708         0.041096     -0.003565     -0.001978
     -0.73790     -1.33750      7.78512         0.014598      0.004460     -0.004554
     -0.52694     -1.04513     11.90068        -0.002749     -0.009003      0.004256
     -4.53020      1.88751      9.65433        -0.417927     -0.282724      0.040548
      0.72313     -3.49530      7.70150        -0.028784     -0.021393      0.098230
      0.84454      5.57203      6.65941        -0.010045      0.016307      0.005492
      0.77379      1.09624      3.09287        -0.011257     -0.028372      0.153656
      0.88118     -1.86658      9.83198         0.008282      0.009015     -0.002737
      0.88132      1.42198      6.67711         0.003254     -0.029474     -0.139109
      1.47673     -4.92263      9.80541        -0.000666     -0.020341      0.014360
      1.92765     -1.14663      7.53309         0.002128      0.002782      0.032280
      1.92257     -0.59736      4.84404        -0.061628     -0.221918     -0.068503
     -2.09163      1.05209     12.23117        -0.014404     -0.047986      0.056321
     -5.85318     -1.32937      7.24001        -0.002272     -0.009770     -0.002403
     -1.74646      5.95729      7.16352         0.031850      0.018760     -0.082325
      3.38042      1.18882      3.41176        -0.011034     -0.096611      0.264965
      3.69219      0.89438      6.59693        -0.012274     -0.014233     -0.132615
      4.54108      3.38994      6.99008        -0.017916     -0.011487     -0.004157
     -4.60339     -1.83943      8.14755        -0.001149      0.002084     -0.012223
     -1.87311     -0.25061      8.20123        -0.000829     -0.029959     -0.005128
     -1.86716     -0.30507     11.36197         0.011898     -0.004347     -0.004658
     -0.66119      5.02802      6.38223         0.052270     -0.055491     -0.061625
     -0.60974      1.96314      6.47302        -0.040957      0.015585     -0.006530
     -0.57208      1.97090      3.34259        -0.075361      0.036161      0.016229
      0.72876     -1.93834      8.22316        -0.037289     -0.042762     -0.002543
      0.75596     -1.94210     11.43839        -0.008985     -0.001776     -0.010083
      0.88481     -4.99633      8.30446         0.026964     -0.012348      0.035952
      2.09027      0.23203      3.37286        -0.001190     -0.028534     -0.279093
      4.92966      1.87959      6.46424         0.015250      0.014727     -0.018629
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.81292354 eV

  ML energy  without entropy=     -319.81292354  ML energy(sigma->0) =     -319.81292354

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.38880835 E(eV): -.31981292E+03


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




--------------------------------------- Ionic step      247  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86839   -13.12563   -12.43699     1.08261    -0.46915    -0.23635
  in kB     -27.61653   -26.13744   -24.76613     2.15583    -0.93424    -0.47065
  external pressure =      -26.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.17 kB
  Total+kin.   -27.616     -26.137     -24.766       2.156      -0.934      -0.471
  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)
 -----------------------------------------------------------------------------------
      2.12538      0.23118      6.53052         0.012003      0.034866      0.302568
      0.30318     -4.24786      4.74557        -0.170185     -0.355701     -0.196608
      1.34160     -2.05771      4.81336         0.454543      1.093709      0.041787
      0.30319     -1.97278      5.15449         0.089192      0.063324     -0.000786
      1.44075     -2.40235      3.78413         0.018938      0.084324      0.064311
      1.96065     -2.61540      5.51645         0.027270      0.120414     -0.030467
     -5.02673     -1.76548      9.71688        -0.005680     -0.005258     -0.008551
     -4.20304     -3.37984      7.78965         0.010296     -0.009411      0.005489
     -3.33565     -0.87001      7.86984         0.016287     -0.037952     -0.017659
     -1.75178      0.12503      9.79151         0.051185     -0.075720     -0.002346
     -1.74453      1.34291      2.42573        -0.007510     -0.020919     -0.000281
     -1.71144      1.11655      7.34078         0.051418     -0.058773     -0.043594
     -1.04136      1.89694      4.89514        -0.003622      0.010190      0.001577
     -0.78328      3.52120      6.96708         0.041204     -0.003599     -0.001938
     -0.73789     -1.33749      7.78512         0.014622      0.004388     -0.004649
     -0.52694     -1.04514     11.90068        -0.002725     -0.009051      0.004300
     -4.53049      1.88731      9.65436        -0.417315     -0.282187      0.040634
      0.72311     -3.49531      7.70157        -0.028867     -0.021450      0.098208
      0.84453      5.57204      6.65941        -0.009979      0.016291      0.005455
      0.77378      1.09622      3.09297        -0.011568     -0.028136      0.153370
      0.88119     -1.86657      9.83198         0.008286      0.009055     -0.002677
      0.88132      1.42196      6.67702         0.003047     -0.029218     -0.138976
      1.47673     -4.92264      9.80542        -0.000368     -0.020278      0.014406
      1.92765     -1.14663      7.53311         0.002164      0.002631      0.032623
      1.92252     -0.59752      4.84399        -0.058391     -0.213300     -0.068266
     -2.09164      1.05206     12.23121        -0.014397     -0.048068      0.056317
     -5.85318     -1.32937      7.24000        -0.002281     -0.009782     -0.002418
     -1.74644      5.95730      7.16346         0.031787      0.018826     -0.082799
      3.38041      1.18875      3.41194        -0.010476     -0.096247      0.264733
      3.69218      0.89437      6.59683        -0.011961     -0.014079     -0.132408
      4.54107      3.38993      6.99008        -0.017932     -0.011434     -0.004156
     -4.60339     -1.83943      8.14755        -0.001157      0.001973     -0.012316
     -1.87311     -0.25062      8.20122        -0.000729     -0.030169     -0.005204
     -1.86716     -0.30507     11.36197         0.011934     -0.004475     -0.004548
     -0.66117      5.02800      6.38221         0.052415     -0.055514     -0.061762
     -0.60975      1.96314      6.47302        -0.040750      0.015429     -0.006762
     -0.57211      1.97092      3.34259        -0.075249      0.035994      0.016314
      0.72875     -1.93836      8.22316        -0.037347     -0.042797     -0.002298
      0.75596     -1.94210     11.43838        -0.009003     -0.001852     -0.010085
      0.88482     -4.99633      8.30447         0.026654     -0.012757      0.036303
      2.09027      0.23202      3.37275        -0.000907     -0.027892     -0.278131
      4.92967      1.87960      6.46424         0.015150      0.014604     -0.018710
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.81497661 eV

  ML energy  without entropy=     -319.81497661  ML energy(sigma->0) =     -319.81497661

      MLFF:  cpu time      0.0098: real time      0.0185
     LOOP+:  cpu time      0.0098: real time      0.0185

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.39027936 E(eV): -.31981498E+03


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




--------------------------------------- Ionic step      248  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86323   -13.10922   -12.42948     1.08361    -0.46850    -0.23685
  in kB     -27.60625   -26.10477   -24.75118     2.15783    -0.93294    -0.47164
  external pressure =      -26.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.15 kB
  Total+kin.   -27.606     -26.104     -24.751       2.158      -0.933      -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)
 -----------------------------------------------------------------------------------
      2.12538      0.23119      6.53065         0.012172      0.035118      0.301774
      0.30302     -4.24819      4.74539        -0.170848     -0.354188     -0.196964
      1.34202     -2.05670      4.81339         0.450145      1.082509      0.041745
      0.30352     -1.97255      5.15449         0.088732      0.063823     -0.000508
      1.44082     -2.40204      3.78437         0.019015      0.084308      0.063723
      1.96075     -2.61495      5.51633         0.027747      0.120290     -0.030024
     -5.02674     -1.76549      9.71688        -0.005660     -0.005307     -0.008675
     -4.20304     -3.37985      7.78965         0.010270     -0.009360      0.005455
     -3.33564     -0.87004      7.86982         0.016305     -0.037949     -0.017662
     -1.75174      0.12497      9.79150         0.051319     -0.075876     -0.002368
     -1.74453      1.34290      2.42573        -0.007559     -0.020924     -0.000242
     -1.71141      1.11651      7.34075         0.051371     -0.058879     -0.043576
     -1.04136      1.89695      4.89514        -0.003918      0.010337      0.001589
     -0.78325      3.52120      6.96708         0.041310     -0.003633     -0.001898
     -0.73788     -1.33749      7.78511         0.014646      0.004315     -0.004746
     -0.52694     -1.04514     11.90069        -0.002701     -0.009099      0.004345
     -4.53078      1.88712      9.65439        -0.416691     -0.281643      0.040718
      0.72309     -3.49533      7.70163        -0.028948     -0.021506      0.098178
      0.84452      5.57205      6.65942        -0.009911      0.016273      0.005416
      0.77377      1.09620      3.09308        -0.011882     -0.027897      0.153068
      0.88119     -1.86657      9.83198         0.008289      0.009095     -0.002615
      0.88132      1.42194      6.67692         0.002839     -0.028959     -0.138832
      1.47673     -4.92265      9.80543        -0.000064     -0.020211      0.014451
      1.92765     -1.14663      7.53314         0.002201      0.002479      0.032965
      1.92248     -0.59767      4.84395        -0.055136     -0.204648     -0.068014
     -2.09165      1.05202     12.23125        -0.014388     -0.048148      0.056309
     -5.85318     -1.32938      7.24000        -0.002289     -0.009794     -0.002434
     -1.74642      5.95731      7.16340         0.031720      0.018893     -0.083270
      3.38041      1.18869      3.41213        -0.009911     -0.095873      0.264481
      3.69217      0.89436      6.59674        -0.011644     -0.013924     -0.132188
      4.54106      3.38992      6.99007        -0.017946     -0.011380     -0.004153
     -4.60339     -1.83942      8.14754        -0.001164      0.001861     -0.012409
     -1.87311     -0.25063      8.20122        -0.000626     -0.030380     -0.005279
     -1.86715     -0.30508     11.36196         0.011969     -0.004604     -0.004435
     -0.66115      5.02797      6.38218         0.052557     -0.055532     -0.061896
     -0.60977      1.96315      6.47302        -0.040539      0.015270     -0.006995
     -0.57214      1.97093      3.34260        -0.075131      0.035822      0.016398
      0.72873     -1.93838      8.22316        -0.037403     -0.042831     -0.002049
      0.75595     -1.94210     11.43838        -0.009020     -0.001928     -0.010085
      0.88483     -4.99634      8.30449         0.026340     -0.013169      0.036656
      2.09027      0.23201      3.37264        -0.000619     -0.027231     -0.277157
      4.92968      1.87961      6.46423         0.015050      0.014480     -0.018792
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.81701477 eV

  ML energy  without entropy=     -319.81701477  ML energy(sigma->0) =     -319.81701477

      MLFF:  cpu time      0.0100: real time      0.0145
     LOOP+:  cpu time      0.0100: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.39175230 E(eV): -.31981701E+03


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




--------------------------------------- Ionic step      249  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85800   -13.09269   -12.42190     1.08465    -0.46788    -0.23735
  in kB     -27.59583   -26.07184   -24.73608     2.15990    -0.93170    -0.47264
  external pressure =      -26.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.13 kB
  Total+kin.   -27.596     -26.071     -24.736       2.160      -0.932      -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)
 -----------------------------------------------------------------------------------
      2.12539      0.23121      6.53077         0.012344      0.035377      0.300960
      0.30286     -4.24852      4.74521        -0.171512     -0.352662     -0.197314
      1.34244     -2.05569      4.81343         0.445720      1.071239      0.041704
      0.30385     -1.97231      5.15449         0.088259      0.064314     -0.000227
      1.44089     -2.40173      3.78461         0.019089      0.084280      0.063126
      1.96085     -2.61451      5.51622         0.028225      0.120150     -0.029576
     -5.02674     -1.76549      9.71687        -0.005639     -0.005357     -0.008801
     -4.20303     -3.37986      7.78966         0.010242     -0.009309      0.005419
     -3.33563     -0.87006      7.86981         0.016322     -0.037946     -0.017665
     -1.75170      0.12492      9.79150         0.051451     -0.076028     -0.002390
     -1.74454      1.34288      2.42573        -0.007607     -0.020928     -0.000203
     -1.71137      1.11647      7.34072         0.051321     -0.058982     -0.043556
     -1.04136      1.89696      4.89514        -0.004219      0.010485      0.001601
     -0.78322      3.52120      6.96708         0.041415     -0.003667     -0.001856
     -0.73787     -1.33749      7.78511         0.014668      0.004240     -0.004844
     -0.52694     -1.04515     11.90069        -0.002676     -0.009147      0.004391
     -4.53107      1.88692      9.65442        -0.416053     -0.281091      0.040800
      0.72307     -3.49534      7.70170        -0.029028     -0.021561      0.098141
      0.84452      5.57206      6.65942        -0.009842      0.016252      0.005377
      0.77376      1.09618      3.09318        -0.012197     -0.027655      0.152752
      0.88120     -1.86656      9.83198         0.008292      0.009135     -0.002551
      0.88133      1.42192      6.67682         0.002629     -0.028696     -0.138676
      1.47673     -4.92267      9.80544         0.000245     -0.020142      0.014495
      1.92766     -1.14663      7.53316         0.002237      0.002327      0.033305
      1.92244     -0.59781      4.84390        -0.051865     -0.195966     -0.067748
     -2.09166      1.05199     12.23129        -0.014378     -0.048225      0.056297
     -5.85318     -1.32939      7.24000        -0.002297     -0.009805     -0.002451
     -1.74640      5.95733      7.16335         0.031648      0.018963     -0.083736
      3.38040      1.18862      3.41231        -0.009341     -0.095488      0.264208
      3.69216      0.89435      6.59665        -0.011323     -0.013767     -0.131956
      4.54105      3.38992      6.99007        -0.017960     -0.011325     -0.004151
     -4.60339     -1.83942      8.14754        -0.001171      0.001747     -0.012504
     -1.87311     -0.25065      8.20122        -0.000523     -0.030591     -0.005356
     -1.86715     -0.30508     11.36196         0.012003     -0.004733     -0.004322
     -0.66113      5.02795      6.38216         0.052696     -0.055544     -0.062028
     -0.60978      1.96315      6.47302        -0.040324      0.015108     -0.007231
     -0.57217      1.97095      3.34261        -0.075006      0.035645      0.016482
      0.72872     -1.93839      8.22316        -0.037456     -0.042861     -0.001797
      0.75595     -1.94210     11.43838        -0.009037     -0.002006     -0.010084
      0.88484     -4.99634      8.30450         0.026023     -0.013584      0.037010
      2.09027      0.23200      3.37253        -0.000325     -0.026550     -0.276171
      4.92968      1.87961      6.46422         0.014948      0.014354     -0.018872
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.81903802 eV

  ML energy  without entropy=     -319.81903802  ML energy(sigma->0) =     -319.81903802

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.39322721 E(eV): -.31981904E+03


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




--------------------------------------- Ionic step      250  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85270   -13.07602   -12.41423     1.08572    -0.46729    -0.23786
  in kB     -27.58527   -26.03865   -24.72082     2.16203    -0.93052    -0.47366
  external pressure =      -26.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.11 kB
  Total+kin.   -27.585     -26.038     -24.721       2.162      -0.930      -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)
 -----------------------------------------------------------------------------------
      2.12539      0.23122      6.53090         0.012518      0.035645      0.300126
      0.30270     -4.24885      4.74503        -0.172176     -0.351122     -0.197659
      1.34286     -2.05469      4.81347         0.441269      1.059901      0.041663
      0.30418     -1.97208      5.15449         0.087774      0.064798      0.000055
      1.44096     -2.40141      3.78484         0.019160      0.084240      0.062520
      1.96096     -2.61406      5.51611         0.028702      0.119994     -0.029124
     -5.02674     -1.76549      9.71686        -0.005618     -0.005410     -0.008928
     -4.20302     -3.37986      7.78966         0.010213     -0.009257      0.005383
     -3.33562     -0.87009      7.86980         0.016339     -0.037940     -0.017667
     -1.75167      0.12487      9.79150         0.051581     -0.076178     -0.002412
     -1.74454      1.34287      2.42573        -0.007655     -0.020929     -0.000163
     -1.71133      1.11643      7.34069         0.051266     -0.059082     -0.043532
     -1.04136      1.89696      4.89514        -0.004524      0.010635      0.001612
     -0.78319      3.52119      6.96708         0.041517     -0.003699     -0.001813
     -0.73786     -1.33748      7.78511         0.014690      0.004163     -0.004943
     -0.52694     -1.04515     11.90069        -0.002651     -0.009195      0.004437
     -4.53136      1.88672      9.65445        -0.415403     -0.280533      0.040881
      0.72305     -3.49536      7.70177        -0.029106     -0.021616      0.098097
      0.84451      5.57207      6.65942        -0.009770      0.016230      0.005336
      0.77375      1.09616      3.09329        -0.012513     -0.027410      0.152421
      0.88121     -1.86655      9.83197         0.008293      0.009175     -0.002486
      0.88133      1.42190      6.67673         0.002417     -0.028429     -0.138509
      1.47673     -4.92268      9.80545         0.000559     -0.020070      0.014539
      1.92766     -1.14663      7.53318         0.002273      0.002174      0.033644
      1.92241     -0.59795      4.84385        -0.048580     -0.187256     -0.067468
     -2.09167      1.05196     12.23133        -0.014366     -0.048299      0.056281
     -5.85319     -1.32939      7.24000        -0.002305     -0.009816     -0.002467
     -1.74637      5.95734      7.16329         0.031573      0.019035     -0.084198
      3.38039      1.18855      3.41250        -0.008765     -0.095094      0.263915
      3.69215      0.89434      6.59656        -0.010998     -0.013608     -0.131711
      4.54103      3.38991      6.99007        -0.017972     -0.011268     -0.004147
     -4.60339     -1.83942      8.14753        -0.001177      0.001632     -0.012600
     -1.87311     -0.25066      8.20122        -0.000417     -0.030802     -0.005433
     -1.86714     -0.30508     11.36196         0.012037     -0.004863     -0.004206
     -0.66111      5.02793      6.38214         0.052833     -0.055552     -0.062157
     -0.60980      1.96316      6.47301        -0.040105      0.014943     -0.007469
     -0.57220      1.97096      3.34261        -0.074875      0.035463      0.016565
      0.72870     -1.93841      8.22316        -0.037507     -0.042890     -0.001541
      0.75594     -1.94210     11.43837        -0.009053     -0.002084     -0.010082
      0.88485     -4.99635      8.30452         0.025701     -0.014002      0.037365
      2.09027      0.23199      3.37242        -0.000025     -0.025849     -0.275171
      4.92969      1.87962      6.46421         0.014846      0.014226     -0.018952
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.82104636 eV

  ML energy  without entropy=     -319.82104636  ML energy(sigma->0) =     -319.82104636

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.39470413 E(eV): -.31982105E+03


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




--------------------------------------- Ionic step      251  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84732   -13.05923   -12.40649     1.08683    -0.46673    -0.23838
  in kB     -27.57456   -26.00521   -24.70541     2.16424    -0.92941    -0.47469
  external pressure =      -26.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.09 kB
  Total+kin.   -27.574     -26.005     -24.705       2.164      -0.929      -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)
 -----------------------------------------------------------------------------------
      2.12540      0.23124      6.53102         0.012696      0.035919      0.299273
      0.30254     -4.24918      4.74484        -0.172840     -0.349570     -0.197998
      1.34328     -2.05369      4.81351         0.436794      1.048499      0.041622
      0.30451     -1.97183      5.15449         0.087276      0.065272      0.000340
      1.44103     -2.40110      3.78508         0.019228      0.084187      0.061905
      1.96106     -2.61361      5.51600         0.029178      0.119822     -0.028667
     -5.02675     -1.76550      9.71686        -0.005596     -0.005463     -0.009056
     -4.20302     -3.37987      7.78967         0.010182     -0.009204      0.005345
     -3.33560     -0.87012      7.86979         0.016355     -0.037932     -0.017669
     -1.75163      0.12481      9.79150         0.051709     -0.076324     -0.002435
     -1.74455      1.34285      2.42573        -0.007704     -0.020929     -0.000122
     -1.71130      1.11638      7.34066         0.051207     -0.059179     -0.043507
     -1.04137      1.89697      4.89515        -0.004835      0.010787      0.001624
     -0.78316      3.52119      6.96708         0.041618     -0.003731     -0.001769
     -0.73785     -1.33748      7.78510         0.014711      0.004084     -0.005044
     -0.52695     -1.04516     11.90070        -0.002626     -0.009244      0.004484
     -4.53165      1.88653      9.65447        -0.414739     -0.279967      0.040961
      0.72302     -3.49537      7.70184        -0.029182     -0.021670      0.098044
      0.84450      5.57209      6.65943        -0.009697      0.016204      0.005294
      0.77375      1.09614      3.09340        -0.012831     -0.027163      0.152075
      0.88121     -1.86655      9.83197         0.008294      0.009215     -0.002420
      0.88133      1.42188      6.67663         0.002204     -0.028158     -0.138329
      1.47673     -4.92270      9.80546         0.000879     -0.019994      0.014583
      1.92766     -1.14663      7.53321         0.002309      0.002021      0.033982
      1.92237     -0.59809      4.84380        -0.045281     -0.178523     -0.067172
     -2.09168      1.05192     12.23137        -0.014352     -0.048371      0.056262
     -5.85319     -1.32940      7.24000        -0.002313     -0.009826     -0.002484
     -1.74635      5.95735      7.16323         0.031493      0.019109     -0.084654
      3.38039      1.18849      3.41268        -0.008184     -0.094689      0.263600
      3.69215      0.89433      6.59647        -0.010671     -0.013447     -0.131453
      4.54102      3.38990      6.99006        -0.017983     -0.011210     -0.004144
     -4.60339     -1.83942      8.14753        -0.001184      0.001515     -0.012697
     -1.87311     -0.25067      8.20122        -0.000310     -0.031014     -0.005511
     -1.86714     -0.30508     11.36196         0.012070     -0.004993     -0.004089
     -0.66109      5.02791      6.38211         0.052967     -0.055554     -0.062283
     -0.60982      1.96317      6.47301        -0.039881      0.014775     -0.007709
     -0.57223      1.97097      3.34262        -0.074738      0.035278      0.016648
      0.72869     -1.93843      8.22316        -0.037555     -0.042917     -0.001281
      0.75594     -1.94210     11.43837        -0.009069     -0.002163     -0.010078
      0.88486     -4.99635      8.30453         0.025376     -0.014423      0.037722
      2.09027      0.23198      3.37231         0.000281     -0.025127     -0.274160
      4.92969      1.87962      6.46421         0.014744      0.014097     -0.019032
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.82303978 eV

  ML energy  without entropy=     -319.82303978  ML energy(sigma->0) =     -319.82303978

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.39618312 E(eV): -.31982304E+03


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




--------------------------------------- Ionic step      252  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84187   -13.04231   -12.39868     1.08797    -0.46620    -0.23890
  in kB     -27.56372   -25.97153   -24.68984     2.16650    -0.92836    -0.47573
  external pressure =      -26.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.07 kB
  Total+kin.   -27.564     -25.971     -24.690       2.167      -0.928      -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)
 -----------------------------------------------------------------------------------
      2.12540      0.23125      6.53115         0.012877      0.036202      0.298400
      0.30238     -4.24951      4.74465        -0.173504     -0.348004     -0.198330
      1.34369     -2.05269      4.81355         0.432296      1.037039      0.041581
      0.30484     -1.97159      5.15449         0.086765      0.065739      0.000626
      1.44110     -2.40078      3.78532         0.019294      0.084123      0.061282
      1.96117     -2.61315      5.51589         0.029653      0.119634     -0.028205
     -5.02675     -1.76550      9.71685        -0.005574     -0.005518     -0.009185
     -4.20301     -3.37988      7.78967         0.010149     -0.009150      0.005306
     -3.33559     -0.87014      7.86978         0.016371     -0.037923     -0.017669
     -1.75160      0.12476      9.79150         0.051835     -0.076467     -0.002457
     -1.74455      1.34284      2.42573        -0.007752     -0.020927     -0.000080
     -1.71126      1.11634      7.34063         0.051143     -0.059274     -0.043478
     -1.04137      1.89698      4.89515        -0.005151      0.010940      0.001635
     -0.78313      3.52119      6.96708         0.041716     -0.003763     -0.001724
     -0.73784     -1.33748      7.78510         0.014731      0.004004     -0.005146
     -0.52695     -1.04517     11.90070        -0.002600     -0.009292      0.004532
     -4.53195      1.88633      9.65450        -0.414062     -0.279394      0.041039
      0.72300     -3.49539      7.70191        -0.029257     -0.021723      0.097984
      0.84450      5.57210      6.65943        -0.009621      0.016177      0.005251
      0.77374      1.09612      3.09351        -0.013151     -0.026913      0.151713
      0.88122     -1.86654      9.83197         0.008294      0.009254     -0.002352
      0.88133      1.42186      6.67653         0.001990     -0.027883     -0.138138
      1.47673     -4.92271      9.80547         0.001204     -0.019916      0.014625
      1.92766     -1.14662      7.53323         0.002345      0.001867      0.034317
      1.92234     -0.59822      4.84376        -0.041970     -0.169770     -0.066861
     -2.09169      1.05189     12.23141        -0.014337     -0.048440      0.056239
     -5.85319     -1.32941      7.24000        -0.002321     -0.009836     -0.002502
     -1.74633      5.95737      7.16317         0.031410      0.019186     -0.085106
      3.38038      1.18842      3.41287        -0.007597     -0.094274      0.263263
      3.69214      0.89432      6.59637        -0.010339     -0.013285     -0.131182
      4.54101      3.38989      6.99006        -0.017993     -0.011151     -0.004140
     -4.60339     -1.83942      8.14752        -0.001190      0.001397     -0.012795
     -1.87311     -0.25068      8.20121        -0.000202     -0.031225     -0.005590
     -1.86713     -0.30508     11.36196         0.012102     -0.005123     -0.003970
     -0.66107      5.02789      6.38208         0.053097     -0.055551     -0.062406
     -0.60983      1.96317      6.47301        -0.039653      0.014603     -0.007952
     -0.57226      1.97099      3.34263        -0.074594      0.035087      0.016731
      0.72867     -1.93844      8.22316        -0.037600     -0.042942     -0.001017
      0.75594     -1.94210     11.43836        -0.009085     -0.002243     -0.010073
      0.88487     -4.99636      8.30455         0.025047     -0.014846      0.038080
      2.09027      0.23197      3.37220         0.000593     -0.024385     -0.273136
      4.92970      1.87963      6.46420         0.014641      0.013967     -0.019110
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.82501830 eV

  ML energy  without entropy=     -319.82501830  ML energy(sigma->0) =     -319.82501830

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.39766421 E(eV): -.31982502E+03


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




--------------------------------------- Ionic step      253  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83635   -13.02528   -12.39078     1.08914    -0.46571    -0.23943
  in kB     -27.55272   -25.93762   -24.67412     2.16883    -0.92738    -0.47678
  external pressure =      -26.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.05 kB
  Total+kin.   -27.553     -25.937     -24.674       2.169      -0.927      -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)
 -----------------------------------------------------------------------------------
      2.12541      0.23127      6.53128         0.013060      0.036493      0.297508
      0.30221     -4.24985      4.74446        -0.174169     -0.346425     -0.198657
      1.34411     -2.05169      4.81359         0.427777      1.025522      0.041541
      0.30517     -1.97133      5.15449         0.086242      0.066196      0.000915
      1.44118     -2.40045      3.78555         0.019355      0.084047      0.060652
      1.96129     -2.61269      5.51578         0.030127      0.119430     -0.027740
     -5.02676     -1.76551      9.71684        -0.005550     -0.005575     -0.009315
     -4.20300     -3.37988      7.78967         0.010115     -0.009096      0.005266
     -3.33558     -0.87017      7.86976         0.016386     -0.037912     -0.017669
     -1.75156      0.12470      9.79150         0.051959     -0.076606     -0.002479
     -1.74456      1.34282      2.42573        -0.007801     -0.020922     -0.000037
     -1.71122      1.11630      7.34060         0.051076     -0.059365     -0.043447
     -1.04137      1.89699      4.89515        -0.005471      0.011096      0.001646
     -0.78310      3.52118      6.96708         0.041813     -0.003793     -0.001678
     -0.73783     -1.33747      7.78510         0.014751      0.003923     -0.005249
     -0.52695     -1.04517     11.90070        -0.002574     -0.009341      0.004580
     -4.53225      1.88613      9.65453        -0.413373     -0.278815      0.041116
      0.72298     -3.49540      7.70198        -0.029330     -0.021776      0.097916
      0.84449      5.57211      6.65944        -0.009544      0.016146      0.005207
      0.77373      1.09610      3.09362        -0.013471     -0.026660      0.151336
      0.88122     -1.86653      9.83197         0.008294      0.009294     -0.002282
      0.88133      1.42184      6.67643         0.001775     -0.027605     -0.137935
      1.47673     -4.92272      9.80548         0.001534     -0.019835      0.014668
      1.92766     -1.14662      7.53326         0.002381      0.001713      0.034650
      1.92230     -0.59834      4.84371        -0.038648     -0.161003     -0.066536
     -2.09170      1.05185     12.23145        -0.014320     -0.048505      0.056211
     -5.85319     -1.32941      7.23999        -0.002329     -0.009846     -0.002519
     -1.74631      5.95738      7.16311         0.031322      0.019265     -0.085552
      3.38037      1.18835      3.41306        -0.007005     -0.093849      0.262905
      3.69213      0.89431      6.59628        -0.010005     -0.013121     -0.130898
      4.54100      3.38988      6.99006        -0.018001     -0.011091     -0.004135
     -4.60339     -1.83942      8.14752        -0.001196      0.001277     -0.012894
     -1.87311     -0.25070      8.20121        -0.000091     -0.031437     -0.005670
     -1.86713     -0.30509     11.36196         0.012133     -0.005255     -0.003849
     -0.66105      5.02786      6.38206         0.053225     -0.055542     -0.062526
     -0.60985      1.96318      6.47300        -0.039421      0.014429     -0.008196
     -0.57229      1.97100      3.34263        -0.074444      0.034892      0.016813
      0.72866     -1.93846      8.22316        -0.037643     -0.042964     -0.000750
      0.75593     -1.94210     11.43836        -0.009100     -0.002324     -0.010066
      0.88488     -4.99636      8.30456         0.024715     -0.015272      0.038439
      2.09027      0.23196      3.37209         0.000910     -0.023623     -0.272101
      4.92971      1.87963      6.46419         0.014538      0.013835     -0.019188
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.82698195 eV

  ML energy  without entropy=     -319.82698195  ML energy(sigma->0) =     -319.82698195

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.39914746 E(eV): -.31982698E+03


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




--------------------------------------- Ionic step      254  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83076   -13.00814   -12.38281     1.09034    -0.46525    -0.23996
  in kB     -27.54159   -25.90348   -24.65824     2.17122    -0.92647    -0.47785
  external pressure =      -26.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.03 kB
  Total+kin.   -27.541     -25.903     -24.658       2.171      -0.926      -0.478
  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)
 -----------------------------------------------------------------------------------
      2.12542      0.23128      6.53140         0.013246      0.036791      0.296596
      0.30204     -4.25018      4.74427        -0.174833     -0.344833     -0.198977
      1.34453     -2.05069      4.81363         0.423238      1.013954      0.041501
      0.30551     -1.97108      5.15449         0.085707      0.066644      0.001205
      1.44125     -2.40013      3.78579         0.019414      0.083958      0.060013
      1.96140     -2.61223      5.51567         0.030600      0.119210     -0.027270
     -5.02676     -1.76551      9.71684        -0.005526     -0.005633     -0.009446
     -4.20299     -3.37989      7.78968         0.010079     -0.009041      0.005224
     -3.33557     -0.87020      7.86975         0.016400     -0.037899     -0.017669
     -1.75152      0.12465      9.79149         0.052081     -0.076743     -0.002501
     -1.74457      1.34281      2.42573        -0.007850     -0.020916      0.000007
     -1.71119      1.11626      7.34057         0.051003     -0.059454     -0.043413
     -1.04138      1.89699      4.89515        -0.005797      0.011253      0.001656
     -0.78307      3.52118      6.96707         0.041907     -0.003823     -0.001630
     -0.73782     -1.33747      7.78509         0.014769      0.003839     -0.005354
     -0.52695     -1.04518     11.90071        -0.002548     -0.009389      0.004628
     -4.53255      1.88592      9.65456        -0.412670     -0.278228      0.041191
      0.72296     -3.49542      7.70205        -0.029401     -0.021828      0.097841
      0.84448      5.57212      6.65944        -0.009465      0.016114      0.005162
      0.77372      1.09608      3.09373        -0.013792     -0.026404      0.150943
      0.88123     -1.86653      9.83197         0.008292      0.009333     -0.002211
      0.88134      1.42182      6.67633         0.001558     -0.027324     -0.137720
      1.47674     -4.92274      9.80549         0.001871     -0.019750      0.014709
      1.92766     -1.14662      7.53328         0.002417      0.001558      0.034981
      1.92228     -0.59846      4.84366        -0.035318     -0.152225     -0.066195
     -2.09171      1.05182     12.23149        -0.014301     -0.048568      0.056180
     -5.85319     -1.32942      7.23999        -0.002337     -0.009855     -0.002537
     -1.74628      5.95739      7.16304         0.031229      0.019347     -0.085992
      3.38037      1.18828      3.41325        -0.006408     -0.093413      0.262525
      3.69212      0.89430      6.59618        -0.009666     -0.012955     -0.130601
      4.54098      3.38988      6.99005        -0.018008     -0.011029     -0.004130
     -4.60339     -1.83942      8.14751        -0.001201      0.001156     -0.012994
     -1.87311     -0.25071      8.20121         0.000020     -0.031648     -0.005750
     -1.86712     -0.30509     11.36195         0.012164     -0.005386     -0.003726
     -0.66102      5.02784      6.38203         0.053349     -0.055528     -0.062643
     -0.60986      1.96318      6.47300        -0.039184      0.014251     -0.008442
     -0.57232      1.97102      3.34264        -0.074287      0.034692      0.016895
      0.72864     -1.93848      8.22316        -0.037682     -0.042984     -0.000479
      0.75593     -1.94211     11.43836        -0.009116     -0.002406     -0.010057
      0.88489     -4.99637      8.30458         0.024379     -0.015701      0.038799
      2.09027      0.23195      3.37197         0.001233     -0.022839     -0.271054
      4.92971      1.87964      6.46418         0.014434      0.013702     -0.019265
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.82893075 eV

  ML energy  without entropy=     -319.82893075  ML energy(sigma->0) =     -319.82893075

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.40063291 E(eV): -.31982893E+03


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




--------------------------------------- Ionic step      255  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82510   -12.99089   -12.37476     1.09157    -0.46483    -0.24051
  in kB     -27.53031   -25.86912   -24.64221     2.17367    -0.92562    -0.47893
  external pressure =      -26.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.01 kB
  Total+kin.   -27.530     -25.869     -24.642       2.174      -0.926      -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)
 -----------------------------------------------------------------------------------
      2.12542      0.23130      6.53153         0.013435      0.037098      0.295665
      0.30187     -4.25052      4.74408        -0.175497     -0.343227     -0.199292
      1.34494     -2.04970      4.81367         0.418681      1.002337      0.041462
      0.30584     -1.97082      5.15449         0.085161      0.067083      0.001497
      1.44133     -2.39980      3.78602         0.019469      0.083857      0.059368
      1.96152     -2.61176      5.51557         0.031070      0.118974     -0.026798
     -5.02676     -1.76551      9.71683        -0.005502     -0.005693     -0.009577
     -4.20299     -3.37990      7.78968         0.010042     -0.008986      0.005182
     -3.33556     -0.87023      7.86974         0.016414     -0.037883     -0.017668
     -1.75148      0.12459      9.79149         0.052201     -0.076875     -0.002524
     -1.74457      1.34279      2.42573        -0.007898     -0.020908      0.000053
     -1.71115      1.11621      7.34054         0.050926     -0.059539     -0.043376
     -1.04138      1.89700      4.89515        -0.006127      0.011412      0.001667
     -0.78304      3.52118      6.96707         0.041999     -0.003852     -0.001581
     -0.73781     -1.33747      7.78509         0.014786      0.003754     -0.005461
     -0.52695     -1.04519     11.90071        -0.002522     -0.009438      0.004678
     -4.53285      1.88572      9.65459        -0.411954     -0.277634      0.041265
      0.72294     -3.49544      7.70212        -0.029470     -0.021879      0.097757
      0.84448      5.57213      6.65944        -0.009384      0.016078      0.005115
      0.77371      1.09607      3.09384        -0.014115     -0.026146      0.150535
      0.88124     -1.86652      9.83197         0.008290      0.009372     -0.002138
      0.88134      1.42180      6.67623         0.001341     -0.027038     -0.137492
      1.47674     -4.92275      9.80550         0.002212     -0.019663      0.014750
      1.92767     -1.14662      7.53331         0.002452      0.001404      0.035310
      1.92225     -0.59858      4.84361        -0.031980     -0.143440     -0.065838
     -2.09172      1.05178     12.23153        -0.014281     -0.048628      0.056145
     -5.85319     -1.32943      7.23999        -0.002345     -0.009864     -0.002555
     -1.74626      5.95741      7.16298         0.031133      0.019432     -0.086427
      3.38036      1.18821      3.41344        -0.005806     -0.092967      0.262124
      3.69212      0.89429      6.59609        -0.009325     -0.012789     -0.130291
      4.54097      3.38987      6.99005        -0.018014     -0.010966     -0.004124
     -4.60339     -1.83942      8.14751        -0.001206      0.001034     -0.013096
     -1.87311     -0.25072      8.20121         0.000134     -0.031860     -0.005831
     -1.86712     -0.30509     11.36195         0.012194     -0.005518     -0.003602
     -0.66100      5.02782      6.38201         0.053470     -0.055509     -0.062757
     -0.60988      1.96319      6.47300        -0.038944      0.014071     -0.008691
     -0.57235      1.97103      3.34265        -0.074124      0.034488      0.016976
      0.72862     -1.93850      8.22316        -0.037719     -0.043002     -0.000205
      0.75593     -1.94211     11.43835        -0.009130     -0.002489     -0.010047
      0.88490     -4.99638      8.30460         0.024041     -0.016132      0.039160
      2.09027      0.23194      3.37186         0.001562     -0.022035     -0.269996
      4.92972      1.87965      6.46417         0.014330      0.013568     -0.019341
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.83086473 eV

  ML energy  without entropy=     -319.83086473  ML energy(sigma->0) =     -319.83086473

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.40212060 E(eV): -.31983086E+03


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




--------------------------------------- Ionic step      256  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81936   -12.97353   -12.36663     1.09282    -0.46444    -0.24105
  in kB     -27.51889   -25.83456   -24.62603     2.17617    -0.92485    -0.48001
  external pressure =      -25.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.99 kB
  Total+kin.   -27.519     -25.834     -24.626       2.176      -0.925      -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)
 -----------------------------------------------------------------------------------
      2.12543      0.23132      6.53166         0.013627      0.037412      0.294714
      0.30170     -4.25086      4.74388        -0.176162     -0.341609     -0.199599
      1.34535     -2.04871      4.81371         0.414107      0.990678      0.041423
      0.30618     -1.97056      5.15450         0.084603      0.067513      0.001791
      1.44140     -2.39947      3.78626         0.019521      0.083744      0.058715
      1.96164     -2.61130      5.51546         0.031539      0.118721     -0.026321
     -5.02677     -1.76552      9.71682        -0.005476     -0.005754     -0.009710
     -4.20298     -3.37990      7.78969         0.010002     -0.008929      0.005138
     -3.33554     -0.87025      7.86972         0.016427     -0.037866     -0.017665
     -1.75144      0.12454      9.79149         0.052318     -0.077004     -0.002546
     -1.74458      1.34278      2.42573        -0.007947     -0.020898      0.000099
     -1.71111      1.11617      7.34050         0.050845     -0.059622     -0.043336
     -1.04139      1.89701      4.89515        -0.006463      0.011573      0.001677
     -0.78301      3.52118      6.96707         0.042089     -0.003881     -0.001531
     -0.73780     -1.33747      7.78508         0.014803      0.003667     -0.005568
     -0.52696     -1.04520     11.90071        -0.002495     -0.009487      0.004727
     -4.53315      1.88551      9.65462        -0.411225     -0.277033      0.041337
      0.72292     -3.49545      7.70220        -0.029538     -0.021930      0.097666
      0.84447      5.57214      6.65945        -0.009301      0.016040      0.005067
      0.77370      1.09605      3.09395        -0.014438     -0.025885      0.150111
      0.88124     -1.86651      9.83196         0.008287      0.009411     -0.002064
      0.88134      1.42178      6.67613         0.001122     -0.026750     -0.137252
      1.47674     -4.92277      9.80551         0.002560     -0.019573      0.014791
      1.92767     -1.14662      7.53333         0.002488      0.001249      0.035636
      1.92222     -0.59869      4.84356        -0.028636     -0.134653     -0.065467
     -2.09173      1.05175     12.23157        -0.014259     -0.048685      0.056106
     -5.85320     -1.32944      7.23999        -0.002353     -0.009872     -0.002574
     -1.74624      5.95742      7.16292         0.031032      0.019519     -0.086855
      3.38036      1.18814      3.41364        -0.005199     -0.092511      0.261700
      3.69211      0.89428      6.59599        -0.008980     -0.012620     -0.129967
      4.54096      3.38986      6.99005        -0.018018     -0.010902     -0.004118
     -4.60340     -1.83942      8.14750        -0.001211      0.000910     -0.013199
     -1.87311     -0.25074      8.20120         0.000249     -0.032072     -0.005913
     -1.86711     -0.30509     11.36195         0.012223     -0.005651     -0.003476
     -0.66098      5.02779      6.38198         0.053588     -0.055483     -0.062868
     -0.60990      1.96320      6.47299        -0.038700      0.013887     -0.008941
     -0.57238      1.97105      3.34265        -0.073954      0.034280      0.017057
      0.72861     -1.93852      8.22316        -0.037752     -0.043017      0.000073
      0.75592     -1.94211     11.43835        -0.009145     -0.002573     -0.010036
      0.88491     -4.99638      8.30461         0.023699     -0.016565      0.039522
      2.09027      0.23193      3.37175         0.001897     -0.021210     -0.268927
      4.92972      1.87965      6.46417         0.014226      0.013433     -0.019417
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.83278394 eV

  ML energy  without entropy=     -319.83278394  ML energy(sigma->0) =     -319.83278394

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.40361059 E(eV): -.31983278E+03


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




--------------------------------------- Ionic step      257  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81356   -12.95608   -12.35842     1.09411    -0.46409    -0.24160
  in kB     -27.50733   -25.79981   -24.60968     2.17872    -0.92415    -0.48111
  external pressure =      -25.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.97 kB
  Total+kin.   -27.507     -25.799     -24.610       2.179      -0.924      -0.481
  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)
 -----------------------------------------------------------------------------------
      2.12543      0.23133      6.53179         0.013822      0.037735      0.293745
      0.30153     -4.25120      4.74369        -0.176826     -0.339978     -0.199901
      1.34577     -2.04772      4.81375         0.409519      0.978978      0.041385
      0.30652     -1.97029      5.15451         0.084033      0.067932      0.002086
      1.44148     -2.39914      3.78649         0.019569      0.083618      0.058056
      1.96176     -2.61082      5.51535         0.032005      0.118452     -0.025842
     -5.02677     -1.76552      9.71682        -0.005450     -0.005817     -0.009843
     -4.20297     -3.37991      7.78969         0.009961     -0.008872      0.005093
     -3.33553     -0.87028      7.86971         0.016439     -0.037848     -0.017663
     -1.75141      0.12448      9.79149         0.052434     -0.077130     -0.002568
     -1.74458      1.34276      2.42573        -0.007996     -0.020886      0.000147
     -1.71107      1.11613      7.34047         0.050759     -0.059701     -0.043294
     -1.04139      1.89702      4.89515        -0.006804      0.011736      0.001686
     -0.78298      3.52117      6.96707         0.042177     -0.003908     -0.001480
     -0.73778     -1.33746      7.78508         0.014818      0.003578     -0.005678
     -0.52696     -1.04520     11.90072        -0.002468     -0.009535      0.004778
     -4.53346      1.88531      9.65465        -0.410483     -0.276426      0.041407
      0.72290     -3.49547      7.70227        -0.029603     -0.021980      0.097566
      0.84446      5.57216      6.65945        -0.009216      0.016000      0.005018
      0.77369      1.09603      3.09406        -0.014761     -0.025621      0.149671
      0.88125     -1.86651      9.83196         0.008283      0.009450     -0.001987
      0.88134      1.42176      6.67603         0.000903     -0.026457     -0.137000
      1.47674     -4.92278      9.80552         0.002913     -0.019479      0.014831
      1.92767     -1.14662      7.53336         0.002523      0.001094      0.035960
      1.92220     -0.59879      4.84351        -0.025287     -0.125869     -0.065079
     -2.09174      1.05171     12.23161        -0.014236     -0.048739      0.056063
     -5.85320     -1.32944      7.23999        -0.002361     -0.009880     -0.002592
     -1.74621      5.95744      7.16285         0.030927      0.019610     -0.087278
      3.38036      1.18808      3.41383        -0.004587     -0.092044      0.261253
      3.69210      0.89427      6.59589        -0.008633     -0.012450     -0.129630
      4.54094      3.38985      6.99005        -0.018021     -0.010837     -0.004112
     -4.60340     -1.83942      8.14750        -0.001216      0.000785     -0.013303
     -1.87311     -0.25075      8.20120         0.000365     -0.032284     -0.005995
     -1.86711     -0.30509     11.36195         0.012251     -0.005784     -0.003348
     -0.66096      5.02777      6.38195         0.053702     -0.055453     -0.062976
     -0.60991      1.96320      6.47299        -0.038451      0.013701     -0.009194
     -0.57241      1.97106      3.34266        -0.073779      0.034066      0.017137
      0.72859     -1.93853      8.22316        -0.037782     -0.043031      0.000355
      0.75592     -1.94211     11.43834        -0.009159     -0.002657     -0.010022
      0.88492     -4.99639      8.30463         0.023355     -0.017000      0.039885
      2.09027      0.23192      3.37163         0.002238     -0.020364     -0.267847
      4.92973      1.87966      6.46416         0.014122      0.013296     -0.019491
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.83468844 eV

  ML energy  without entropy=     -319.83468844  ML energy(sigma->0) =     -319.83468844

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.40510292 E(eV): -.31983469E+03


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




--------------------------------------- Ionic step      258  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80768   -12.93853   -12.35014     1.09541    -0.46377    -0.24216
  in kB     -27.49563   -25.76487   -24.59319     2.18133    -0.92353    -0.48222
  external pressure =      -25.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.95 kB
  Total+kin.   -27.496     -25.765     -24.593       2.181      -0.923      -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)
 -----------------------------------------------------------------------------------
      2.12544      0.23135      6.53192         0.014019      0.038065      0.292756
      0.30135     -4.25154      4.74349        -0.177490     -0.338334     -0.200196
      1.34618     -2.04674      4.81379         0.404917      0.967244      0.041348
      0.30685     -1.97002      5.15451         0.083453      0.068341      0.002382
      1.44156     -2.39880      3.78673         0.019613      0.083480      0.057390
      1.96189     -2.61035      5.51525         0.032469      0.118167     -0.025359
     -5.02678     -1.76553      9.71681        -0.005423     -0.005881     -0.009977
     -4.20296     -3.37992      7.78969         0.009919     -0.008815      0.005047
     -3.33552     -0.87031      7.86970         0.016451     -0.037827     -0.017659
     -1.75137      0.12442      9.79149         0.052547     -0.077252     -0.002591
     -1.74459      1.34275      2.42573        -0.008045     -0.020871      0.000196
     -1.71104      1.11608      7.34044         0.050669     -0.059776     -0.043249
     -1.04140      1.89703      4.89515        -0.007149      0.011900      0.001696
     -0.78295      3.52117      6.96707         0.042263     -0.003935     -0.001427
     -0.73777     -1.33746      7.78508         0.014833      0.003488     -0.005788
     -0.52696     -1.04521     11.90072        -0.002441     -0.009584      0.004829
     -4.53377      1.88510      9.65469        -0.409728     -0.275811      0.041476
      0.72287     -3.49549      7.70234        -0.029667     -0.022030      0.097458
      0.84446      5.57217      6.65945        -0.009129      0.015956      0.004968
      0.77368      1.09601      3.09417        -0.015086     -0.025355      0.149215
      0.88125     -1.86650      9.83196         0.008278      0.009489     -0.001910
      0.88134      1.42174      6.67592         0.000682     -0.026162     -0.136735
      1.47674     -4.92280      9.80553         0.003271     -0.019383      0.014870
      1.92767     -1.14662      7.53338         0.002558      0.000940      0.036281
      1.92218     -0.59889      4.84347        -0.021936     -0.117092     -0.064676
     -2.09175      1.05167     12.23165        -0.014210     -0.048789      0.056016
     -5.85320     -1.32945      7.23998        -0.002369     -0.009888     -0.002612
     -1.74619      5.95745      7.16279         0.030817      0.019703     -0.087693
      3.38035      1.18801      3.41403        -0.003971     -0.091567      0.260784
      3.69210      0.89426      6.59580        -0.008282     -0.012279     -0.129279
      4.54093      3.38984      6.99004        -0.018022     -0.010770     -0.004105
     -4.60340     -1.83942      8.14749        -0.001220      0.000658     -0.013409
     -1.87311     -0.25076      8.20120         0.000484     -0.032496     -0.006078
     -1.86710     -0.30510     11.36195         0.012279     -0.005917     -0.003219
     -0.66093      5.02775      6.38193         0.053812     -0.055416     -0.063080
     -0.60993      1.96321      6.47299        -0.038199      0.013511     -0.009448
     -0.57244      1.97108      3.34267        -0.073596      0.033849      0.017217
      0.72858     -1.93855      8.22316        -0.037809     -0.043042      0.000640
      0.75591     -1.94211     11.43834        -0.009172     -0.002742     -0.010007
      0.88493     -4.99640      8.30465         0.023008     -0.017437      0.040248
      2.09027      0.23191      3.37152         0.002585     -0.019497     -0.266756
      4.92974      1.87966      6.46415         0.014018      0.013158     -0.019564
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.83657827 eV

  ML energy  without entropy=     -319.83657827  ML energy(sigma->0) =     -319.83657827

      MLFF:  cpu time      0.0098: real time      0.0172
     LOOP+:  cpu time      0.0098: real time      0.0172

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.40659764 E(eV): -.31983658E+03


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




--------------------------------------- Ionic step      259  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80173   -12.92090   -12.34178     1.09675    -0.46350    -0.24272
  in kB     -27.48378   -25.72975   -24.57654     2.18398    -0.92297    -0.48334
  external pressure =      -25.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.93 kB
  Total+kin.   -27.484     -25.729     -24.576       2.184      -0.923      -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)
 -----------------------------------------------------------------------------------
      2.12545      0.23137      6.53205         0.014220      0.038404      0.291748
      0.30117     -4.25188      4.74328        -0.178153     -0.336678     -0.200484
      1.34659     -2.04575      4.81384         0.400303      0.955479      0.041312
      0.30719     -1.96974      5.15452         0.082861      0.068740      0.002679
      1.44164     -2.39847      3.78696         0.019654      0.083330      0.056718
      1.96202     -2.60987      5.51515         0.032929      0.117866     -0.024874
     -5.02678     -1.76553      9.71680        -0.005395     -0.005947     -0.010112
     -4.20296     -3.37992      7.78970         0.009874     -0.008757      0.005000
     -3.33551     -0.87034      7.86968         0.016462     -0.037804     -0.017655
     -1.75133      0.12436      9.79148         0.052658     -0.077370     -0.002613
     -1.74460      1.34273      2.42573        -0.008095     -0.020855      0.000246
     -1.71100      1.11604      7.34041         0.050574     -0.059849     -0.043201
     -1.04140      1.89704      4.89516        -0.007500      0.012067      0.001705
     -0.78292      3.52117      6.96707         0.042346     -0.003961     -0.001373
     -0.73776     -1.33746      7.78507         0.014847      0.003395     -0.005901
     -0.52696     -1.04522     11.90072        -0.002413     -0.009633      0.004881
     -4.53408      1.88489      9.65472        -0.408960     -0.275190      0.041544
      0.72285     -3.49550      7.70241        -0.029729     -0.022079      0.097343
      0.84445      5.57218      6.65946        -0.009040      0.015910      0.004916
      0.77367      1.09599      3.09428        -0.015410     -0.025087      0.148742
      0.88126     -1.86649      9.83196         0.008272      0.009527     -0.001830
      0.88134      1.42172      6.67582         0.000462     -0.025863     -0.136457
      1.47674     -4.92281      9.80555         0.003636     -0.019283      0.014908
      1.92767     -1.14662      7.53341         0.002593      0.000786      0.036599
      1.92216     -0.59898      4.84342        -0.018584     -0.108326     -0.064257
     -2.09176      1.05164     12.23170        -0.014183     -0.048836      0.055965
     -5.85320     -1.32946      7.23998        -0.002376     -0.009895     -0.002631
     -1.74617      5.95747      7.16272         0.030704      0.019799     -0.088102
      3.38035      1.18794      3.41422        -0.003350     -0.091080      0.260292
      3.69209      0.89425      6.59570        -0.007928     -0.012107     -0.128915
      4.54092      3.38984      6.99004        -0.018022     -0.010703     -0.004098
     -4.60340     -1.83942      8.14748        -0.001224      0.000530     -0.013516
     -1.87311     -0.25078      8.20120         0.000604     -0.032708     -0.006162
     -1.86710     -0.30510     11.36195         0.012306     -0.006051     -0.003088
     -0.66091      5.02772      6.38190         0.053919     -0.055373     -0.063180
     -0.60995      1.96321      6.47298        -0.037943      0.013319     -0.009705
     -0.57248      1.97109      3.34268        -0.073408      0.033627      0.017296
      0.72856     -1.93857      8.22316        -0.037833     -0.043050      0.000928
      0.75591     -1.94211     11.43833        -0.009186     -0.002828     -0.009990
      0.88494     -4.99640      8.30466         0.022659     -0.017876      0.040613
      2.09027      0.23190      3.37140         0.002937     -0.018608     -0.265655
      4.92974      1.87967      6.46414         0.013914      0.013020     -0.019636
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.83845352 eV

  ML energy  without entropy=     -319.83845352  ML energy(sigma->0) =     -319.83845352

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.40809479 E(eV): -.31983845E+03


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




--------------------------------------- Ionic step      260  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79571   -12.90318   -12.33334     1.09810    -0.46326    -0.24329
  in kB     -27.47179   -25.69446   -24.55973     2.18668    -0.92250    -0.48447
  external pressure =      -25.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.91 kB
  Total+kin.   -27.472     -25.694     -24.560       2.187      -0.922      -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)
 -----------------------------------------------------------------------------------
      2.12545      0.23138      6.53219         0.014423      0.038750      0.290721
      0.30099     -4.25222      4.74308        -0.178816     -0.335009     -0.200765
      1.34700     -2.04477      4.81388         0.395680      0.943687      0.041277
      0.30753     -1.96947      5.15453         0.082260      0.069128      0.002978
      1.44172     -2.39813      3.78719         0.019691      0.083168      0.056041
      1.96216     -2.60939      5.51504         0.033386      0.117548     -0.024387
     -5.02678     -1.76554      9.71679        -0.005367     -0.006015     -0.010248
     -4.20295     -3.37993      7.78970         0.009828     -0.008699      0.004951
     -3.33549     -0.87037      7.86967         0.016473     -0.037779     -0.017650
     -1.75129      0.12430      9.79148         0.052766     -0.077485     -0.002636
     -1.74460      1.34272      2.42573        -0.008144     -0.020837      0.000297
     -1.71096      1.11599      7.34037         0.050474     -0.059918     -0.043150
     -1.04141      1.89705      4.89516        -0.007856      0.012235      0.001714
     -0.78289      3.52116      6.96707         0.042427     -0.003986     -0.001318
     -0.73775     -1.33746      7.78507         0.014859      0.003301     -0.006014
     -0.52696     -1.04522     11.90073        -0.002385     -0.009682      0.004934
     -4.53439      1.88468      9.65475        -0.408179     -0.274562      0.041609
      0.72283     -3.49552      7.70249        -0.029788     -0.022128      0.097218
      0.84444      5.57219      6.65946        -0.008949      0.015862      0.004863
      0.77365      1.09597      3.09440        -0.015735     -0.024816      0.148254
      0.88127     -1.86648      9.83196         0.008265      0.009566     -0.001749
      0.88134      1.42170      6.67571         0.000240     -0.025560     -0.136167
      1.47675     -4.92283      9.80556         0.004005     -0.019180      0.014946
      1.92767     -1.14662      7.53344         0.002627      0.000632      0.036913
      1.92215     -0.59907      4.84337        -0.015232     -0.099577     -0.063823
     -2.09177      1.05160     12.23174        -0.014155     -0.048880      0.055909
     -5.85320     -1.32947      7.23998        -0.002384     -0.009901     -0.002651
     -1.74614      5.95748      7.16266         0.030585      0.019899     -0.088503
      3.38035      1.18787      3.41442        -0.002726     -0.090582      0.259777
      3.69208      0.89424      6.59560        -0.007571     -0.011933     -0.128536
      4.54090      3.38983      6.99004        -0.018021     -0.010634     -0.004090
     -4.60340     -1.83942      8.14748        -0.001228      0.000400     -0.013624
     -1.87311     -0.25079      8.20119         0.000725     -0.032920     -0.006246
     -1.86709     -0.30510     11.36195         0.012333     -0.006185     -0.002955
     -0.66089      5.02770      6.38187         0.054022     -0.055324     -0.063278
     -0.60996      1.96322      6.47298        -0.037684      0.013124     -0.009963
     -0.57251      1.97110      3.34268        -0.073213      0.033401      0.017375
      0.72854     -1.93859      8.22316        -0.037853     -0.043057      0.001220
      0.75591     -1.94211     11.43833        -0.009199     -0.002915     -0.009971
      0.88495     -4.99641      8.30468         0.022308     -0.018316      0.040978
      2.09027      0.23190      3.37129         0.003295     -0.017699     -0.264543
      4.92975      1.87968      6.46413         0.013810      0.012880     -0.019707
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.84031424 eV

  ML energy  without entropy=     -319.84031424  ML energy(sigma->0) =     -319.84031424

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.40959442 E(eV): -.31984031E+03


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




--------------------------------------- Ionic step      261  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78962   -12.88538   -12.32482     1.09948    -0.46306    -0.24387
  in kB     -27.45966   -25.65903   -24.54277     2.18943    -0.92210    -0.48562
  external pressure =      -25.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.89 kB
  Total+kin.   -27.460     -25.659     -24.543       2.190      -0.922      -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)
 -----------------------------------------------------------------------------------
      2.12546      0.23140      6.53232         0.014629      0.039105      0.289675
      0.30081     -4.25257      4.74287        -0.179479     -0.333327     -0.201040
      1.34741     -2.04380      4.81392         0.391048      0.931874      0.041243
      0.30787     -1.96918      5.15455         0.081648      0.069506      0.003277
      1.44180     -2.39778      3.78742         0.019724      0.082993      0.055358
      1.96229     -2.60891      5.51494         0.033839      0.117213     -0.023897
     -5.02679     -1.76554      9.71679        -0.005337     -0.006085     -0.010384
     -4.20294     -3.37994      7.78970         0.009780     -0.008640      0.004901
     -3.33548     -0.87040      7.86966         0.016483     -0.037752     -0.017645
     -1.75125      0.12424      9.79148         0.052872     -0.077596     -0.002658
     -1.74461      1.34270      2.42573        -0.008193     -0.020816      0.000349
     -1.71092      1.11594      7.34034         0.050370     -0.059984     -0.043097
     -1.04141      1.89706      4.89516        -0.008217      0.012406      0.001722
     -0.78285      3.52116      6.96707         0.042505     -0.004011     -0.001262
     -0.73774     -1.33745      7.78506         0.014871      0.003204     -0.006130
     -0.52696     -1.04523     11.90073        -0.002357     -0.009731      0.004987
     -4.53471      1.88447      9.65478        -0.407385     -0.273927      0.041674
      0.72281     -3.49554      7.70256        -0.029846     -0.022176      0.097086
      0.84443      5.57220      6.65947        -0.008856      0.015810      0.004809
      0.77364      1.09595      3.09451        -0.016060     -0.024543      0.147749
      0.88127     -1.86648      9.83196         0.008258      0.009604     -0.001667
      0.88134      1.42168      6.67561         0.000018     -0.025255     -0.135864
      1.47675     -4.92284      9.80557         0.004381     -0.019074      0.014984
      1.92768     -1.14661      7.53347         0.002662      0.000478      0.037225
      1.92213     -0.59915      4.84332        -0.011883     -0.090850     -0.063372
     -2.09179      1.05156     12.23178        -0.014124     -0.048921      0.055850
     -5.85320     -1.32947      7.23998        -0.002391     -0.009907     -0.002671
     -1.74612      5.95750      7.16259         0.030463      0.020002     -0.088897
      3.38034      1.18780      3.41462        -0.002097     -0.090074      0.259238
      3.69208      0.89423      6.59550        -0.007212     -0.011758     -0.128144
      4.54089      3.38982      6.99003        -0.018018     -0.010565     -0.004081
     -4.60340     -1.83942      8.14747        -0.001231      0.000269     -0.013733
     -1.87311     -0.25081      8.20119         0.000849     -0.033132     -0.006332
     -1.86709     -0.30510     11.36194         0.012358     -0.006319     -0.002820
     -0.66086      5.02767      6.38185         0.054120     -0.055270     -0.063371
     -0.60998      1.96323      6.47297        -0.037421      0.012926     -0.010222
     -0.57254      1.97112      3.34269        -0.073012      0.033170      0.017452
      0.72853     -1.93861      8.22316        -0.037870     -0.043061      0.001515
      0.75590     -1.94211     11.43833        -0.009211     -0.003003     -0.009950
      0.88496     -4.99642      8.30470         0.021955     -0.018758      0.041343
      2.09027      0.23189      3.37117         0.003659     -0.016768     -0.263422
      4.92975      1.87968      6.46412         0.013707      0.012739     -0.019777
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.84216053 eV

  ML energy  without entropy=     -319.84216053  ML energy(sigma->0) =     -319.84216053

      MLFF:  cpu time      0.0097: real time      0.0211
     LOOP+:  cpu time      0.0097: real time      0.0211

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.41109659 E(eV): -.31984216E+03


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




--------------------------------------- Ionic step      262  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78346   -12.86751   -12.31623     1.10088    -0.46290    -0.24444
  in kB     -27.44739   -25.62345   -24.52566     2.19221    -0.92178    -0.48677
  external pressure =      -25.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.87 kB
  Total+kin.   -27.447     -25.623     -24.526       2.192      -0.922      -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)
 -----------------------------------------------------------------------------------
      2.12547      0.23142      6.53245         0.014838      0.039468      0.288611
      0.30062     -4.25292      4.74267        -0.180141     -0.331633     -0.201307
      1.34782     -2.04283      4.81396         0.386410      0.920045      0.041210
      0.30821     -1.96889      5.15456         0.081026      0.069872      0.003578
      1.44188     -2.39744      3.78766         0.019753      0.082806      0.054670
      1.96243     -2.60842      5.51484         0.034288      0.116862     -0.023405
     -5.02679     -1.76555      9.71678        -0.005307     -0.006156     -0.010522
     -4.20293     -3.37994      7.78971         0.009730     -0.008581      0.004850
     -3.33547     -0.87043      7.86964         0.016492     -0.037723     -0.017638
     -1.75120      0.12418      9.79148         0.052976     -0.077703     -0.002680
     -1.74461      1.34268      2.42573        -0.008242     -0.020793      0.000403
     -1.71088      1.11590      7.34031         0.050261     -0.060046     -0.043040
     -1.04142      1.89707      4.89516        -0.008583      0.012578      0.001730
     -0.78282      3.52116      6.96707         0.042581     -0.004034     -0.001204
     -0.73773     -1.33745      7.78506         0.014882      0.003106     -0.006246
     -0.52697     -1.04524     11.90073        -0.002329     -0.009781      0.005041
     -4.53502      1.88426      9.65481        -0.406578     -0.273285      0.041736
      0.72278     -3.49555      7.70264        -0.029902     -0.022223      0.096946
      0.84443      5.57222      6.65947        -0.008762      0.015755      0.004753
      0.77363      1.09593      3.09463        -0.016384     -0.024268      0.147227
      0.88128     -1.86647      9.83196         0.008249      0.009642     -0.001582
      0.88134      1.42166      6.67550        -0.000204     -0.024946     -0.135548
      1.47675     -4.92286      9.80558         0.004762     -0.018964      0.015020
      1.92768     -1.14661      7.53350         0.002696      0.000325      0.037533
      1.92212     -0.59922      4.84327        -0.008539     -0.082149     -0.062906
     -2.09180      1.05152     12.23183        -0.014092     -0.048958      0.055786
     -5.85321     -1.32948      7.23998        -0.002398     -0.009913     -0.002692
     -1.74610      5.95751      7.16252         0.030336      0.020109     -0.089283
      3.38034      1.18773      3.41483        -0.001465     -0.089556      0.258676
      3.69207      0.89422      6.59540        -0.006850     -0.011582     -0.127738
      4.54087      3.38981      6.99003        -0.018013     -0.010494     -0.004072
     -4.60340     -1.83942      8.14747        -0.001234      0.000136     -0.013844
     -1.87311     -0.25082      8.20119         0.000974     -0.033343     -0.006418
     -1.86708     -0.30511     11.36194         0.012383     -0.006454     -0.002684
     -0.66084      5.02765      6.38182         0.054215     -0.055209     -0.063461
     -0.61000      1.96323      6.47297        -0.037154      0.012725     -0.010484
     -0.57257      1.97113      3.34270        -0.072805      0.032936      0.017529
      0.72851     -1.93863      8.22316        -0.037884     -0.043063      0.001814
      0.75590     -1.94211     11.43832        -0.009223     -0.003091     -0.009928
      0.88497     -4.99643      8.30472         0.021601     -0.019201      0.041709
      2.09028      0.23188      3.37105         0.004029     -0.015815     -0.262291
      4.92976      1.87969      6.46411         0.013605      0.012598     -0.019846
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.84399248 eV

  ML energy  without entropy=     -319.84399248  ML energy(sigma->0) =     -319.84399248

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.41260133 E(eV): -.31984399E+03


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




--------------------------------------- Ionic step      263  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77722   -12.84958   -12.30756     1.10230    -0.46277    -0.24503
  in kB     -27.43498   -25.58774   -24.50840     2.19504    -0.92153    -0.48793
  external pressure =      -25.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.84 kB
  Total+kin.   -27.435     -25.587     -24.508       2.195      -0.922      -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)
 -----------------------------------------------------------------------------------
      2.12547      0.23144      6.53259         0.015049      0.039838      0.287528
      0.30043     -4.25326      4.74246        -0.180802     -0.329927     -0.201568
      1.34822     -2.04186      4.81401         0.381768      0.908202      0.041178
      0.30855     -1.96860      5.15457         0.080394      0.070227      0.003879
      1.44196     -2.39709      3.78789         0.019778      0.082607      0.053978
      1.96257     -2.60793      5.51474         0.034732      0.116495     -0.022912
     -5.02680     -1.76555      9.71677        -0.005276     -0.006228     -0.010659
     -4.20293     -3.37995      7.78971         0.009678     -0.008522      0.004798
     -3.33546     -0.87046      7.86963         0.016500     -0.037691     -0.017631
     -1.75116      0.12412      9.79148         0.053077     -0.077806     -0.002703
     -1.74462      1.34267      2.42573        -0.008291     -0.020768      0.000458
     -1.71084      1.11585      7.34027         0.050147     -0.060104     -0.042981
     -1.04143      1.89708      4.89516        -0.008954      0.012752      0.001737
     -0.78279      3.52116      6.96706         0.042655     -0.004056     -0.001146
     -0.73772     -1.33745      7.78505         0.014892      0.003006     -0.006365
     -0.52697     -1.04525     11.90074        -0.002300     -0.009830      0.005096
     -4.53534      1.88404      9.65485        -0.405758     -0.272637      0.041797
      0.72276     -3.49557      7.70272        -0.029955     -0.022270      0.096797
      0.84442      5.57223      6.65947        -0.008665      0.015698      0.004696
      0.77362      1.09591      3.09474        -0.016708     -0.023991      0.146689
      0.88129     -1.86646      9.83195         0.008240      0.009679     -0.001496
      0.88134      1.42164      6.67540        -0.000427     -0.024634     -0.135219
      1.47676     -4.92287      9.80559         0.005149     -0.018852      0.015056
      1.92768     -1.14661      7.53353         0.002730      0.000173      0.037837
      1.92212     -0.59929      4.84322        -0.005200     -0.073479     -0.062423
     -2.09181      1.05148     12.23187        -0.014058     -0.048992      0.055718
     -5.85321     -1.32949      7.23997        -0.002405     -0.009918     -0.002713
     -1.74607      5.95753      7.16245         0.030205      0.020219     -0.089662
      3.38034      1.18766      3.41503        -0.000829     -0.089027      0.258091
      3.69207      0.89421      6.59530        -0.006485     -0.011405     -0.127317
      4.54086      3.38980      6.99003        -0.018007     -0.010422     -0.004063
     -4.60340     -1.83942      8.14746        -0.001237      0.000003     -0.013956
     -1.87311     -0.25083      8.20119         0.001100     -0.033555     -0.006504
     -1.86708     -0.30511     11.36194         0.012408     -0.006589     -0.002546
     -0.66082      5.02762      6.38179         0.054306     -0.055142     -0.063548
     -0.61001      1.96324      6.47296        -0.036884      0.012521     -0.010747
     -0.57261      1.97115      3.34271        -0.072592      0.032697      0.017606
      0.72849     -1.93865      8.22316        -0.037893     -0.043062      0.002116
      0.75589     -1.94212     11.43832        -0.009235     -0.003181     -0.009903
      0.88498     -4.99644      8.30474         0.021245     -0.019644      0.042075
      2.09028      0.23187      3.37093         0.004404     -0.014842     -0.261151
      4.92977      1.87969      6.46411         0.013502      0.012456     -0.019914
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.84581018 eV

  ML energy  without entropy=     -319.84581018  ML energy(sigma->0) =     -319.84581018

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.41410869 E(eV): -.31984581E+03


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




--------------------------------------- Ionic step      264  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77092   -12.83159   -12.29882     1.10373    -0.46269    -0.24562
  in kB     -27.42243   -25.55191   -24.49099     2.19790    -0.92137    -0.48910
  external pressure =      -25.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.82 kB
  Total+kin.   -27.422     -25.552     -24.491       2.198      -0.921      -0.489
  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)
 -----------------------------------------------------------------------------------
      2.12548      0.23146      6.53272         0.015264      0.040217      0.286426
      0.30024     -4.25361      4.74224        -0.181463     -0.328209     -0.201821
      1.34863     -2.04089      4.81405         0.377123      0.896353      0.041148
      0.30889     -1.96831      5.15459         0.079754      0.070570      0.004180
      1.44205     -2.39674      3.78812         0.019799      0.082396      0.053281
      1.96272     -2.60743      5.51464         0.035172      0.116112     -0.022417
     -5.02680     -1.76555      9.71676        -0.005245     -0.006303     -0.010797
     -4.20292     -3.37996      7.78972         0.009625     -0.008462      0.004744
     -3.33544     -0.87049      7.86962         0.016508     -0.037658     -0.017623
     -1.75112      0.12406      9.79147         0.053176     -0.077905     -0.002725
     -1.74463      1.34265      2.42573        -0.008340     -0.020741      0.000514
     -1.71080      1.11580      7.34024         0.050029     -0.060159     -0.042919
     -1.04143      1.89709      4.89516        -0.009330      0.012928      0.001744
     -0.78275      3.52115      6.96706         0.042726     -0.004078     -0.001086
     -0.73770     -1.33745      7.78505         0.014900      0.002904     -0.006485
     -0.52697     -1.04525     11.90074        -0.002271     -0.009879      0.005151
     -4.53567      1.88382      9.65488        -0.404926     -0.271982      0.041856
      0.72274     -3.49559      7.70279        -0.030007     -0.022317      0.096639
      0.84441      5.57224      6.65948        -0.008566      0.015638      0.004638
      0.77360      1.09589      3.09486        -0.017032     -0.023711      0.146134
      0.88129     -1.86645      9.83195         0.008229      0.009717     -0.001409
      0.88134      1.42162      6.67529        -0.000649     -0.024318     -0.134877
      1.47676     -4.92289      9.80560         0.005542     -0.018736      0.015091
      1.92768     -1.14661      7.53356         0.002763      0.000022      0.038138
      1.92211     -0.59935      4.84317        -0.001869     -0.064846     -0.061925
     -2.09182      1.05145     12.23191        -0.014022     -0.049022      0.055645
     -5.85321     -1.32950      7.23997        -0.002412     -0.009922     -0.002734
     -1.74605      5.95754      7.16238         0.030069      0.020332     -0.090032
      3.38034      1.18759      3.41523        -0.000190     -0.088489      0.257481
      3.69206      0.89421      6.59520        -0.006117     -0.011227     -0.126883
      4.54085      3.38979      6.99002        -0.017999     -0.010350     -0.004053
     -4.60340     -1.83942      8.14745        -0.001239     -0.000133     -0.014070
     -1.87311     -0.25085      8.20118         0.001229     -0.033766     -0.006592
     -1.86707     -0.30511     11.36194         0.012432     -0.006724     -0.002407
     -0.66079      5.02760      6.38176         0.054392     -0.055068     -0.063630
     -0.61003      1.96324      6.47296        -0.036611      0.012315     -0.011011
     -0.57264      1.97116      3.34271        -0.072372      0.032454      0.017681
      0.72848     -1.93867      8.22316        -0.037899     -0.043059      0.002421
      0.75589     -1.94212     11.43831        -0.009246     -0.003270     -0.009876
      0.88499     -4.99644      8.30475         0.020888     -0.020089      0.042442
      2.09028      0.23187      3.37082         0.004785     -0.013847     -0.260002
      4.92977      1.87970      6.46410         0.013401      0.012314     -0.019980
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.84761373 eV

  ML energy  without entropy=     -319.84761373  ML energy(sigma->0) =     -319.84761373

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.41561873 E(eV): -.31984761E+03


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




--------------------------------------- Ionic step      265  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76455   -12.81354   -12.29000     1.10519    -0.46265    -0.24621
  in kB     -27.40973   -25.51597   -24.47342     2.20079    -0.92129    -0.49029
  external pressure =      -25.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.80 kB
  Total+kin.   -27.410     -25.516     -24.473       2.201      -0.921      -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)
 -----------------------------------------------------------------------------------
      2.12549      0.23148      6.53286         0.015481      0.040603      0.285306
      0.30005     -4.25396      4.74203        -0.182122     -0.326478     -0.202068
      1.34904     -2.03992      4.81409         0.372477      0.884501      0.041118
      0.30924     -1.96800      5.15461         0.079104      0.070901      0.004482
      1.44213     -2.39639      3.78835         0.019816      0.082172      0.052581
      1.96287     -2.60694      5.51455         0.035607      0.115713     -0.021922
     -5.02680     -1.76556      9.71675        -0.005212     -0.006379     -0.010936
     -4.20291     -3.37996      7.78972         0.009570     -0.008403      0.004688
     -3.33543     -0.87052      7.86960         0.016514     -0.037623     -0.017614
     -1.75108      0.12400      9.79147         0.053272     -0.078001     -0.002748
     -1.74463      1.34263      2.42573        -0.008389     -0.020711      0.000571
     -1.71076      1.11575      7.34020         0.049906     -0.060210     -0.042854
     -1.04144      1.89710      4.89516        -0.009711      0.013105      0.001750
     -0.78272      3.52115      6.96706         0.042794     -0.004098     -0.001025
     -0.73769     -1.33744      7.78504         0.014908      0.002800     -0.006606
     -0.52697     -1.04526     11.90075        -0.002242     -0.009928      0.005208
     -4.53599      1.88361      9.65491        -0.404080     -0.271321      0.041913
      0.72271     -3.49561      7.70287        -0.030056     -0.022363      0.096474
      0.84441      5.57225      6.65948        -0.008466      0.015574      0.004578
      0.77359      1.09587      3.09498        -0.017355     -0.023429      0.145562
      0.88130     -1.86645      9.83195         0.008218      0.009754     -0.001319
      0.88134      1.42160      6.67518        -0.000872     -0.024000     -0.134522
      1.47677     -4.92290      9.80562         0.005940     -0.018617      0.015125
      1.92769     -1.14661      7.53359         0.002797     -0.000128      0.038435
      1.92211     -0.59941      4.84312         0.001452     -0.056254     -0.061411
     -2.09183      1.05141     12.23196        -0.013985     -0.049048      0.055569
     -5.85321     -1.32950      7.23997        -0.002419     -0.009926     -0.002756
     -1.74603      5.95756      7.16231         0.029929      0.020450     -0.090394
      3.38034      1.18751      3.41544         0.000452     -0.087940      0.256848
      3.69206      0.89420      6.59510        -0.005747     -0.011048     -0.126434
      4.54083      3.38979      6.99002        -0.017990     -0.010276     -0.004043
     -4.60340     -1.83942      8.14745        -0.001240     -0.000269     -0.014185
     -1.87311     -0.25087      8.20118         0.001359     -0.033978     -0.006679
     -1.86706     -0.30512     11.36194         0.012455     -0.006860     -0.002266
     -0.66077      5.02757      6.38173         0.054474     -0.054989     -0.063709
     -0.61005      1.96325      6.47296        -0.036334      0.012106     -0.011278
     -0.57267      1.97118      3.34272        -0.072147      0.032207      0.017756
      0.72846     -1.93869      8.22316        -0.037901     -0.043054      0.002729
      0.75589     -1.94212     11.43831        -0.009257     -0.003361     -0.009848
      0.88500     -4.99645      8.30477         0.020530     -0.020535      0.042808
      2.09028      0.23186      3.37070         0.005172     -0.012831     -0.258843
      4.92978      1.87970      6.46409         0.013300      0.012171     -0.020045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.84940326 eV

  ML energy  without entropy=     -319.84940326  ML energy(sigma->0) =     -319.84940326

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.41713148 E(eV): -.31984940E+03


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




--------------------------------------- Ionic step      266  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75810   -12.79545   -12.28110     1.10665    -0.46265    -0.24681
  in kB     -27.39690   -25.47994   -24.45571     2.20371    -0.92130    -0.49148
  external pressure =      -25.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.78 kB
  Total+kin.   -27.397     -25.480     -24.456       2.204      -0.921      -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)
 -----------------------------------------------------------------------------------
      2.12549      0.23149      6.53300         0.015700      0.040998      0.284168
      0.29985     -4.25432      4.74181        -0.182781     -0.324736     -0.202306
      1.34944     -2.03896      4.81414         0.367833      0.872652      0.041091
      0.30958     -1.96770      5.15462         0.078446      0.071221      0.004784
      1.44222     -2.39603      3.78857         0.019828      0.081937      0.051878
      1.96302     -2.60644      5.51445         0.036036      0.115297     -0.021425
     -5.02681     -1.76557      9.71674        -0.005179     -0.006457     -0.011076
     -4.20290     -3.37997      7.78972         0.009513     -0.008343      0.004632
     -3.33542     -0.87055      7.86959         0.016520     -0.037585     -0.017605
     -1.75103      0.12394      9.79147         0.053366     -0.078092     -0.002770
     -1.74464      1.34262      2.42573        -0.008438     -0.020680      0.000630
     -1.71072      1.11571      7.34017         0.049778     -0.060257     -0.042786
     -1.04145      1.89711      4.89517        -0.010097      0.013285      0.001756
     -0.78268      3.52115      6.96706         0.042859     -0.004118     -0.000962
     -0.73768     -1.33744      7.78504         0.014915      0.002693     -0.006729
     -0.52697     -1.04527     11.90075        -0.002213     -0.009978      0.005265
     -4.53632      1.88339      9.65495        -0.403222     -0.270654      0.041969
      0.72269     -3.49562      7.70295        -0.030103     -0.022408      0.096300
      0.84440      5.57227      6.65948        -0.008364      0.015508      0.004517
      0.77358      1.09585      3.09510        -0.017678     -0.023146      0.144973
      0.88131     -1.86644      9.83195         0.008205      0.009791     -0.001228
      0.88134      1.42158      6.67507        -0.001094     -0.023679     -0.134153
      1.47677     -4.92292      9.80563         0.006344     -0.018495      0.015159
      1.92769     -1.14661      7.53362         0.002830     -0.000277      0.038727
      1.92211     -0.59946      4.84307         0.004762     -0.047710     -0.060881
     -2.09184      1.05137     12.23200        -0.013946     -0.049071      0.055488
     -5.85321     -1.32951      7.23997        -0.002426     -0.009930     -0.002778
     -1.74600      5.95758      7.16223         0.029785      0.020571     -0.090746
      3.38034      1.18744      3.41565         0.001096     -0.087381      0.256191
      3.69205      0.89419      6.59499        -0.005375     -0.010868     -0.125971
      4.54082      3.38978      6.99002        -0.017980     -0.010201     -0.004032
     -4.60340     -1.83942      8.14744        -0.001242     -0.000407     -0.014301
     -1.87311     -0.25088      8.20118         0.001491     -0.034189     -0.006768
     -1.86706     -0.30512     11.36194         0.012477     -0.006995     -0.002124
     -0.66074      5.02755      6.38170         0.054551     -0.054902     -0.063783
     -0.61006      1.96325      6.47295        -0.036054      0.011895     -0.011545
     -0.57270      1.97119      3.34273        -0.071916      0.031956      0.017829
      0.72844     -1.93871      8.22316        -0.037899     -0.043046      0.003040
      0.75588     -1.94212     11.43830        -0.009267     -0.003452     -0.009817
      0.88501     -4.99646      8.30479         0.020172     -0.020981      0.043175
      2.09028      0.23185      3.37058         0.005564     -0.011794     -0.257677
      4.92979      1.87971      6.46408         0.013201      0.012027     -0.020108
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.85117887 eV

  ML energy  without entropy=     -319.85117887  ML energy(sigma->0) =     -319.85117887

      MLFF:  cpu time      0.0131: real time      0.0133
     LOOP+:  cpu time      0.0131: real time      0.0133

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.41864700 E(eV): -.31985118E+03


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




--------------------------------------- Ionic step      267  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75159   -12.77731   -12.27213     1.10814    -0.46270    -0.24741
  in kB     -27.38393   -25.44382   -24.43785     2.20666    -0.92138    -0.49268
  external pressure =      -25.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.76 kB
  Total+kin.   -27.384     -25.443     -24.438       2.207      -0.921      -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)
 -----------------------------------------------------------------------------------
      2.12550      0.23151      6.53314         0.015923      0.041399      0.283012
      0.29965     -4.25467      4.74159        -0.183439     -0.322982     -0.202538
      1.34984     -2.03801      4.81418         0.363192      0.860811      0.041064
      0.30992     -1.96739      5.15464         0.077780      0.071528      0.005087
      1.44230     -2.39568      3.78880         0.019836      0.081690      0.051171
      1.96318     -2.60593      5.51436         0.036459      0.114865     -0.020928
     -5.02681     -1.76557      9.71674        -0.005145     -0.006537     -0.011215
     -4.20290     -3.37998      7.78973         0.009454     -0.008283      0.004574
     -3.33540     -0.87058      7.86957         0.016525     -0.037546     -0.017594
     -1.75099      0.12387      9.79147         0.053457     -0.078179     -0.002792
     -1.74465      1.34260      2.42573        -0.008486     -0.020646      0.000690
     -1.71068      1.11566      7.34013         0.049645     -0.060300     -0.042715
     -1.04146      1.89712      4.89517        -0.010488      0.013466      0.001762
     -0.78265      3.52114      6.96706         0.042922     -0.004137     -0.000899
     -0.73767     -1.33744      7.78503         0.014920      0.002585     -0.006854
     -0.52698     -1.04528     11.90076        -0.002183     -0.010027      0.005322
     -4.53665      1.88316      9.65498        -0.402351     -0.269980      0.042023
      0.72266     -3.49564      7.70303        -0.030148     -0.022453      0.096117
      0.84439      5.57228      6.65949        -0.008260      0.015439      0.004454
      0.77356      1.09583      3.09521        -0.017999     -0.022860      0.144367
      0.88131     -1.86643      9.83195         0.008192      0.009828     -0.001136
      0.88134      1.42156      6.67496        -0.001316     -0.023355     -0.133772
      1.47677     -4.92293      9.80564         0.006753     -0.018369      0.015192
      1.92769     -1.14661      7.53365         0.002863     -0.000425      0.039015
      1.92211     -0.59950      4.84302         0.008058     -0.039218     -0.060335
     -2.09185      1.05133     12.23205        -0.013905     -0.049090      0.055403
     -5.85322     -1.32952      7.23997        -0.002433     -0.009932     -0.002800
     -1.74598      5.95759      7.16216         0.029637      0.020697     -0.091090
      3.38034      1.18737      3.41586         0.001744     -0.086811      0.255509
      3.69205      0.89418      6.59489        -0.005000     -0.010687     -0.125493
      4.54080      3.38977      6.99001        -0.017967     -0.010126     -0.004020
     -4.60340     -1.83942      8.14743        -0.001242     -0.000546     -0.014419
     -1.87310     -0.25090      8.20117         0.001624     -0.034400     -0.006857
     -1.86705     -0.30512     11.36194         0.012499     -0.007131     -0.001979
     -0.66072      5.02752      6.38167         0.054623     -0.054810     -0.063854
     -0.61008      1.96326      6.47294        -0.035772      0.011681     -0.011814
     -0.57274      1.97121      3.34274        -0.071678      0.031701      0.017902
      0.72842     -1.93873      8.22316        -0.037894     -0.043036      0.003354
      0.75588     -1.94212     11.43830        -0.009277     -0.003544     -0.009783
      0.88502     -4.99647      8.30481         0.019813     -0.021427      0.043541
      2.09029      0.23185      3.37046         0.005962     -0.010736     -0.256501
      4.92979      1.87971      6.46407         0.013102      0.011883     -0.020170
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.85294071 eV

  ML energy  without entropy=     -319.85294071  ML energy(sigma->0) =     -319.85294071

      MLFF:  cpu time      0.0146: real time      0.0174
     LOOP+:  cpu time      0.0146: real time      0.0174

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.42016533 E(eV): -.31985294E+03


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




--------------------------------------- Ionic step      268  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74501   -12.75914   -12.26309     1.10963    -0.46278    -0.24802
  in kB     -27.37083   -25.40764   -24.41985     2.20964    -0.92155    -0.49389
  external pressure =      -25.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.73 kB
  Total+kin.   -27.371     -25.407     -24.420       2.210      -0.922      -0.494
  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)
 -----------------------------------------------------------------------------------
      2.12551      0.23153      6.53327         0.016148      0.041809      0.281838
      0.29945     -4.25503      4.74137        -0.184095     -0.321217     -0.202762
      1.35024     -2.03705      4.81423         0.358555      0.848981      0.041040
      0.31027     -1.96708      5.15467         0.077106      0.071822      0.005389
      1.44239     -2.39532      3.78903         0.019840      0.081431      0.050462
      1.96334     -2.60543      5.51426         0.036876      0.114417     -0.020432
     -5.02682     -1.76558      9.71673        -0.005109     -0.006618     -0.011355
     -4.20289     -3.37998      7.78973         0.009393     -0.008223      0.004515
     -3.33539     -0.87061      7.86956         0.016530     -0.037504     -0.017583
     -1.75095      0.12381      9.79147         0.053546     -0.078262     -0.002814
     -1.74465      1.34258      2.42573        -0.008535     -0.020609      0.000751
     -1.71064      1.11561      7.34010         0.049508     -0.060340     -0.042642
     -1.04146      1.89713      4.89517        -0.010884      0.013649      0.001766
     -0.78261      3.52114      6.96706         0.042982     -0.004154     -0.000834
     -0.73766     -1.33744      7.78503         0.014925      0.002474     -0.006980
     -0.52698     -1.04529     11.90076        -0.002153     -0.010077      0.005381
     -4.53698      1.88294      9.65501        -0.401467     -0.269300      0.042075
      0.72264     -3.49566      7.70311        -0.030190     -0.022497      0.095926
      0.84439      5.57229      6.65949        -0.008154      0.015366      0.004390
      0.77355      1.09582      3.09533        -0.018319     -0.022573      0.143745
      0.88132     -1.86642      9.83195         0.008177      0.009864     -0.001042
      0.88134      1.42154      6.67485        -0.001538     -0.023028     -0.133377
      1.47678     -4.92295      9.80565         0.007168     -0.018241      0.015224
      1.92769     -1.14661      7.53368         0.002895     -0.000571      0.039299
      1.92211     -0.59954      4.84297         0.011338     -0.030783     -0.059773
     -2.09186      1.05129     12.23210        -0.013862     -0.049106      0.055313
     -5.85322     -1.32953      7.23996        -0.002439     -0.009935     -0.002823
     -1.74595      5.95761      7.16208         0.029484      0.020826     -0.091425
      3.38034      1.18730      3.41607         0.002393     -0.086232      0.254803
      3.69204      0.89417      6.59479        -0.004624     -0.010506     -0.125001
      4.54079      3.38976      6.99001        -0.017954     -0.010050     -0.004008
     -4.60340     -1.83942      8.14743        -0.001243     -0.000686     -0.014538
     -1.87310     -0.25091      8.20117         0.001759     -0.034610     -0.006947
     -1.86705     -0.30513     11.36194         0.012521     -0.007268     -0.001834
     -0.66069      5.02750      6.38164         0.054691     -0.054710     -0.063920
     -0.61010      1.96327      6.47294        -0.035486      0.011465     -0.012084
     -0.57277      1.97122      3.34275        -0.071435      0.031443      0.017974
      0.72841     -1.93875      8.22316        -0.037884     -0.043023      0.003671
      0.75587     -1.94212     11.43829        -0.009287     -0.003637     -0.009748
      0.88503     -4.99648      8.30483         0.019455     -0.021872      0.043907
      2.09029      0.23184      3.37034         0.006364     -0.009657     -0.255318
      4.92980      1.87972      6.46406         0.013005      0.011739     -0.020231
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.85468891 eV

  ML energy  without entropy=     -319.85468891  ML energy(sigma->0) =     -319.85468891

      MLFF:  cpu time      0.0179: real time      0.0184
     LOOP+:  cpu time      0.0179: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.42168652 E(eV): -.31985469E+03


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




--------------------------------------- Ionic step      269  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73840   -12.74106   -12.25398     1.11107    -0.46293    -0.24864
  in kB     -27.35766   -25.37164   -24.40171     2.21250    -0.92184    -0.49512
  external pressure =      -25.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.71 kB
  Total+kin.   -27.358     -25.371     -24.402       2.213      -0.922      -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)
 -----------------------------------------------------------------------------------
      2.12552      0.23155      6.53341         0.016375      0.042226      0.280647
      0.29925     -4.25539      4.74114        -0.184750     -0.319440     -0.202978
      1.35065     -2.03611      4.81427         0.353926      0.837170      0.041017
      0.31061     -1.96676      5.15469         0.076425      0.072104      0.005692
      1.44248     -2.39495      3.78925         0.019839      0.081160      0.049752
      1.96350     -2.60492      5.51417         0.037287      0.113954     -0.019935
     -5.02682     -1.76558      9.71672        -0.005074     -0.006701     -0.011496
     -4.20288     -3.37999      7.78974         0.009331     -0.008163      0.004454
     -3.33538     -0.87064      7.86954         0.016533     -0.037460     -0.017571
     -1.75090      0.12374      9.79146         0.053631     -0.078340     -0.002837
     -1.74466      1.34257      2.42574        -0.008584     -0.020571      0.000814
     -1.71060      1.11556      7.34006         0.049366     -0.060375     -0.042566
     -1.04147      1.89714      4.89517        -0.011285      0.013834      0.001770
     -0.78258      3.52114      6.96706         0.043039     -0.004171     -0.000768
     -0.73764     -1.33743      7.78502         0.014928      0.002362     -0.007108
     -0.52698     -1.04530     11.90076        -0.002123     -0.010126      0.005441
     -4.53731      1.88272      9.65505        -0.400571     -0.268613      0.042125
      0.72261     -3.49568      7.70319        -0.030247     -0.022570      0.095723
      0.84438      5.57230      6.65950        -0.008046      0.015291      0.004325
      0.77353      1.09580      3.09545        -0.018638     -0.022283      0.143105
      0.88133     -1.86641      9.83195         0.008161      0.009900     -0.000946
      0.88134      1.42152      6.67474        -0.001760     -0.022698     -0.132969
      1.47679     -4.92296      9.80567         0.007589     -0.018109      0.015255
      1.92769     -1.14661      7.53371         0.002927     -0.000716      0.039578
      1.92212     -0.59957      4.84292         0.014601     -0.022411     -0.059196
     -2.09188      1.05125     12.23214        -0.013818     -0.049117      0.055219
     -5.85322     -1.32954      7.23996        -0.002445     -0.009936     -0.002846
     -1.74593      5.95763      7.16201         0.029343      0.020988     -0.091746
      3.38034      1.18723      3.41628         0.003045     -0.085643      0.254072
      3.69204      0.89416      6.59468        -0.004245     -0.010324     -0.124495
      4.54077      3.38975      6.99001        -0.017938     -0.009973     -0.003996
     -4.60340     -1.83942      8.14742        -0.001243     -0.000828     -0.014659
     -1.87310     -0.25093      8.20117         0.001896     -0.034820     -0.007037
     -1.86704     -0.30513     11.36193         0.012541     -0.007404     -0.001687
     -0.66066      5.02747      6.38161         0.054754     -0.054604     -0.063982
     -0.61011      1.96327      6.47293        -0.035198      0.011246     -0.012355
     -0.57281      1.97124      3.34276        -0.071187      0.031180      0.018045
      0.72839     -1.93877      8.22317        -0.037870     -0.043008      0.003991
      0.75587     -1.94213     11.43829        -0.009296     -0.003730     -0.009710
      0.88504     -4.99649      8.30485         0.019097     -0.022318      0.044272
      2.09029      0.23184      3.37021         0.006772     -0.008557     -0.254127
      4.92980      1.87973      6.46405         0.012909      0.011595     -0.020289
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.85642360 eV

  ML energy  without entropy=     -319.85642360  ML energy(sigma->0) =     -319.85642360

      MLFF:  cpu time      0.0174: real time      0.0189
     LOOP+:  cpu time      0.0174: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.42321061 E(eV): -.31985642E+03


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




--------------------------------------- Ionic step      270  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73168   -12.72284   -12.24480     1.11258    -0.46310    -0.24926
  in kB     -27.34428   -25.33536   -24.38342     2.21552    -0.92219    -0.49635
  external pressure =      -25.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.69 kB
  Total+kin.   -27.344     -25.335     -24.383       2.216      -0.922      -0.496
  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)
 -----------------------------------------------------------------------------------
      2.12552      0.23158      6.53355         0.016605      0.042651      0.279438
      0.29904     -4.25574      4.74092        -0.185404     -0.317652     -0.203186
      1.35105     -2.03516      4.81432         0.349305      0.825382      0.040995
      0.31096     -1.96643      5.15471         0.075737      0.072372      0.005994
      1.44257     -2.39459      3.78948         0.019833      0.080878      0.049039
      1.96367     -2.60441      5.51408         0.037690      0.113474     -0.019439
     -5.02683     -1.76559      9.71671        -0.005037     -0.006786     -0.011636
     -4.20287     -3.38000      7.78974         0.009267     -0.008103      0.004392
     -3.33536     -0.87067      7.86953         0.016536     -0.037414     -0.017558
     -1.75086      0.12368      9.79146         0.053714     -0.078415     -0.002859
     -1.74467      1.34255      2.42574        -0.008632     -0.020530      0.000878
     -1.71056      1.11551      7.34003         0.049219     -0.060406     -0.042486
     -1.04148      1.89715      4.89517        -0.011691      0.014021      0.001774
     -0.78254      3.52113      6.96706         0.043093     -0.004186     -0.000702
     -0.73763     -1.33743      7.78501         0.014930      0.002247     -0.007237
     -0.52698     -1.04530     11.90077        -0.002093     -0.010176      0.005501
     -4.53765      1.88249      9.65509        -0.399663     -0.267921      0.042173
      0.72259     -3.49570      7.70327        -0.030284     -0.022613      0.095515
      0.84437      5.57232      6.65950        -0.007936      0.015212      0.004259
      0.77352      1.09578      3.09557        -0.018955     -0.021993      0.142448
      0.88133     -1.86641      9.83195         0.008144      0.009936     -0.000848
      0.88133      1.42150      6.67463        -0.001980     -0.022366     -0.132548
      1.47679     -4.92298      9.80568         0.008015     -0.017973      0.015286
      1.92770     -1.14662      7.53375         0.002959     -0.000860      0.039853
      1.92213     -0.59959      4.84287         0.017845     -0.014107     -0.058603
     -2.09189      1.05120     12.23219        -0.013772     -0.049125      0.055121
     -5.85322     -1.32955      7.23996        -0.002451     -0.009938     -0.002869
     -1.74590      5.95765      7.16193         0.029182      0.021126     -0.092061
      3.38034      1.18715      3.41650         0.003698     -0.085044      0.253317
      3.69203      0.89415      6.59458        -0.003865     -0.010141     -0.123973
      4.54076      3.38974      6.99000        -0.017921     -0.009895     -0.003983
     -4.60340     -1.83942      8.14741        -0.001242     -0.000971     -0.014781
     -1.87310     -0.25095      8.20116         0.002035     -0.035030     -0.007128
     -1.86704     -0.30513     11.36193         0.012562     -0.007540     -0.001538
     -0.66064      5.02745      6.38158         0.054811     -0.054491     -0.064040
     -0.61013      1.96328      6.47293        -0.034908      0.011025     -0.012627
     -0.57284      1.97125      3.34276        -0.070932      0.030915      0.018115
      0.72837     -1.93879      8.22317        -0.037851     -0.042991      0.004314
      0.75586     -1.94213     11.43828        -0.009304     -0.003824     -0.009670
      0.88505     -4.99650      8.30488         0.018740     -0.022764      0.044638
      2.09029      0.23183      3.37009         0.007186     -0.007437     -0.252928
      4.92981      1.87973      6.46404         0.012815      0.011450     -0.020346
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.85814494 eV

  ML energy  without entropy=     -319.85814494  ML energy(sigma->0) =     -319.85814494

      MLFF:  cpu time      0.0154: real time      0.0156
     LOOP+:  cpu time      0.0154: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.42473766 E(eV): -.31985814E+03


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




--------------------------------------- Ionic step      271  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72489   -12.70460   -12.23555     1.11411    -0.46332    -0.24987
  in kB     -27.33077   -25.29904   -24.36499     2.21856    -0.92262    -0.49758
  external pressure =      -25.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.66 kB
  Total+kin.   -27.331     -25.299     -24.365       2.219      -0.923      -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)
 -----------------------------------------------------------------------------------
      2.12553      0.23160      6.53370         0.016837      0.043083      0.278212
      0.29883     -4.25611      4.74069        -0.186056     -0.315853     -0.203387
      1.35144     -2.03422      4.81437         0.344696      0.813623      0.040976
      0.31130     -1.96611      5.15474         0.075043      0.072628      0.006295
      1.44266     -2.39422      3.78970         0.019823      0.080585      0.048326
      1.96384     -2.60389      5.51399         0.038086      0.112979     -0.018943
     -5.02683     -1.76559      9.71670        -0.004999     -0.006873     -0.011777
     -4.20286     -3.38000      7.78974         0.009200     -0.008043      0.004328
     -3.33535     -0.87070      7.86951         0.016537     -0.037365     -0.017545
     -1.75081      0.12361      9.79146         0.053794     -0.078485     -0.002881
     -1.74468      1.34253      2.42574        -0.008680     -0.020486      0.000943
     -1.71051      1.11545      7.33999         0.049067     -0.060433     -0.042404
     -1.04149      1.89716      4.89517        -0.012102      0.014209      0.001777
     -0.78251      3.52113      6.96706         0.043145     -0.004200     -0.000634
     -0.73762     -1.33743      7.78501         0.014932      0.002130     -0.007368
     -0.52698     -1.04531     11.90077        -0.002062     -0.010225      0.005562
     -4.53799      1.88226      9.65512        -0.398742     -0.267222      0.042220
      0.72256     -3.49572      7.70335        -0.030320     -0.022654      0.095298
      0.84437      5.57233      6.65950        -0.007825      0.015130      0.004191
      0.77350      1.09576      3.09570        -0.019270     -0.021700      0.141774
      0.88134     -1.86640      9.83195         0.008126      0.009972     -0.000749
      0.88133      1.42148      6.67452        -0.002200     -0.022031     -0.132113
      1.47680     -4.92299      9.80569         0.008447     -0.017835      0.015316
      1.92770     -1.14662      7.53378         0.002990     -0.001001      0.040122
      1.92215     -0.59960      4.84282         0.021067     -0.005877     -0.057994
     -2.09190      1.05116     12.23223        -0.013724     -0.049129      0.055018
     -5.85322     -1.32955      7.23996        -0.002457     -0.009938     -0.002893
     -1.74588      5.95766      7.16185         0.029017      0.021267     -0.092367
      3.38035      1.18708      3.41671         0.004353     -0.084435      0.252537
      3.69203      0.89414      6.59447        -0.003483     -0.009958     -0.123438
      4.54074      3.38974      6.99000        -0.017902     -0.009817     -0.003970
     -4.60340     -1.83942      8.14741        -0.001241     -0.001115     -0.014905
     -1.87310     -0.25096      8.20116         0.002175     -0.035240     -0.007220
     -1.86703     -0.30514     11.36193         0.012581     -0.007677     -0.001389
     -0.66061      5.02742      6.38155         0.054863     -0.054372     -0.064093
     -0.61015      1.96328      6.47292        -0.034615      0.010802     -0.012901
     -0.57287      1.97127      3.34277        -0.070673      0.030645      0.018184
      0.72835     -1.93881      8.22317        -0.037828     -0.042971      0.004638
      0.75586     -1.94213     11.43828        -0.009313     -0.003918     -0.009628
      0.88506     -4.99651      8.30490         0.018383     -0.023208      0.045002
      2.09030      0.23183      3.36997         0.007604     -0.006297     -0.251721
      4.92982      1.87974      6.46403         0.012723      0.011306     -0.020402
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.85985308 eV

  ML energy  without entropy=     -319.85985308  ML energy(sigma->0) =     -319.85985308

      MLFF:  cpu time      0.0176: real time      0.0178
     LOOP+:  cpu time      0.0176: real time      0.0178

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.42626769 E(eV): -.31985985E+03


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




--------------------------------------- Ionic step      272  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71803   -12.68636   -12.22622     1.11564    -0.46358    -0.25050
  in kB     -27.31712   -25.26271   -24.34643     2.22161    -0.92314    -0.49882
  external pressure =      -25.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.64 kB
  Total+kin.   -27.317     -25.262     -24.346       2.222      -0.923      -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)
 -----------------------------------------------------------------------------------
      2.12554      0.23162      6.53384         0.017072      0.043522      0.276969
      0.29862     -4.25647      4.74045        -0.186707     -0.314044     -0.203579
      1.35184     -2.03328      4.81441         0.340099      0.801896      0.040958
      0.31165     -1.96578      5.15477         0.074342      0.072870      0.006596
      1.44275     -2.39385      3.78993         0.019809      0.080280      0.047612
      1.96401     -2.60337      5.51390         0.038475      0.112468     -0.018449
     -5.02683     -1.76560      9.71669        -0.004961     -0.006961     -0.011918
     -4.20286     -3.38001      7.78975         0.009132     -0.007984      0.004263
     -3.33533     -0.87074      7.86950         0.016538     -0.037315     -0.017530
     -1.75077      0.12354      9.79146         0.053871     -0.078551     -0.002902
     -1.74468      1.34251      2.42574        -0.008728     -0.020441      0.001010
     -1.71047      1.11540      7.33996         0.048910     -0.060456     -0.042320
     -1.04150      1.89717      4.89517        -0.012517      0.014399      0.001779
     -0.78247      3.52112      6.96706         0.043193     -0.004213     -0.000565
     -0.73761     -1.33743      7.78500         0.014932      0.002011     -0.007500
     -0.52699     -1.04532     11.90078        -0.002031     -0.010275      0.005624
     -4.53834      1.88203      9.65516        -0.397808     -0.266518      0.042265
      0.72254     -3.49574      7.70343        -0.030352     -0.022696      0.095073
      0.84436      5.57234      6.65951        -0.007711      0.015045      0.004121
      0.77348      1.09574      3.09582        -0.019584     -0.021406      0.141083
      0.88135     -1.86639      9.83195         0.008107      0.010007     -0.000649
      0.88133      1.42146      6.67440        -0.002419     -0.021693     -0.131664
      1.47681     -4.92301      9.80570         0.008884     -0.017693      0.015345
      1.92770     -1.14662      7.53382         0.003021     -0.001140      0.040386
      1.92216     -0.59961      4.84277         0.024266      0.002274     -0.057370
     -2.09191      1.05112     12.23228        -0.013674     -0.049128      0.054911
     -5.85323     -1.32956      7.23995        -0.002463     -0.009938     -0.002917
     -1.74585      5.95768      7.16177         0.028847      0.021414     -0.092662
      3.38035      1.18701      3.41693         0.005008     -0.083816      0.251732
      3.69203      0.89413      6.59437        -0.003099     -0.009774     -0.122887
      4.54073      3.38973      6.99000        -0.017882     -0.009738     -0.003956
     -4.60340     -1.83942      8.14740        -0.001239     -0.001261     -0.015030
     -1.87310     -0.25098      8.20116         0.002317     -0.035449     -0.007312
     -1.86702     -0.30514     11.36193         0.012601     -0.007814     -0.001237
     -0.66058      5.02739      6.38152         0.054910     -0.054245     -0.064142
     -0.61017      1.96329      6.47292        -0.034320      0.010577     -0.013175
     -0.57291      1.97128      3.34278        -0.070408      0.030373      0.018251
      0.72833     -1.93883      8.22317        -0.037801     -0.042949      0.004966
      0.75586     -1.94213     11.43827        -0.009320     -0.004013     -0.009583
      0.88507     -4.99653      8.30492         0.018029     -0.023652      0.045366
      2.09030      0.23183      3.36985         0.008028     -0.005136     -0.250507
      4.92982      1.87974      6.46402         0.012632      0.011162     -0.020455
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.86154819 eV

  ML energy  without entropy=     -319.86154819  ML energy(sigma->0) =     -319.86154819

      MLFF:  cpu time      0.0152: real time      0.0154
     LOOP+:  cpu time      0.0152: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.42780077 E(eV): -.31986155E+03


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




--------------------------------------- Ionic step      273  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71111   -12.66812   -12.21683     1.11718    -0.46389    -0.25112
  in kB     -27.30333   -25.22638   -24.32773     2.22467    -0.92375    -0.50007
  external pressure =      -25.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.62 kB
  Total+kin.   -27.303     -25.226     -24.328       2.225      -0.924      -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)
 -----------------------------------------------------------------------------------
      2.12555      0.23164      6.53398         0.017308      0.043967      0.275709
      0.29841     -4.25683      4.74022        -0.187355     -0.312224     -0.203764
      1.35224     -2.03234      4.81446         0.335518      0.790208      0.040942
      0.31199     -1.96544      5.15480         0.073636      0.073099      0.006896
      1.44284     -2.39348      3.79015         0.019789      0.079964      0.046898
      1.96419     -2.60285      5.51382         0.038855      0.111942     -0.017956
     -5.02684     -1.76560      9.71668        -0.004921     -0.007052     -0.012059
     -4.20285     -3.38002      7.78975         0.009063     -0.007924      0.004196
     -3.33532     -0.87077      7.86948         0.016538     -0.037262     -0.017515
     -1.75072      0.12347      9.79145         0.053946     -0.078612     -0.002924
     -1.74469      1.34250      2.42574        -0.008776     -0.020393      0.001078
     -1.71043      1.11535      7.33992         0.048749     -0.060474     -0.042232
     -1.04151      1.89719      4.89518        -0.012937      0.014591      0.001781
     -0.78243      3.52112      6.96706         0.043238     -0.004225     -0.000494
     -0.73759     -1.33743      7.78500         0.014931      0.001889     -0.007634
     -0.52699     -1.04533     11.90078        -0.002000     -0.010324      0.005687
     -4.53868      1.88180      9.65519        -0.396863     -0.265808      0.042308
      0.72251     -3.49576      7.70351        -0.030383     -0.022737      0.094840
      0.84435      5.57236      6.65951        -0.007596      0.014956      0.004050
      0.77347      1.09572      3.09594        -0.019894     -0.021110      0.140375
      0.88135     -1.86638      9.83194         0.008087      0.010042     -0.000546
      0.88133      1.42145      6.67429        -0.002637     -0.021354     -0.131203
      1.47681     -4.92302      9.80572         0.009327     -0.017548      0.015373
      1.92770     -1.14662      7.53385         0.003052     -0.001277      0.040645
      1.92218     -0.59962      4.84272         0.027440      0.010341     -0.056731
     -2.09192      1.05108     12.23233        -0.013623     -0.049124      0.054799
     -5.85323     -1.32957      7.23995        -0.002468     -0.009937     -0.002942
     -1.74583      5.95770      7.16169         0.028674      0.021564     -0.092946
      3.38035      1.18694      3.41715         0.005665     -0.083188      0.250902
      3.69202      0.89413      6.59426        -0.002714     -0.009590     -0.122323
      4.54071      3.38972      6.98999        -0.017860     -0.009658     -0.003942
     -4.60340     -1.83942      8.14739        -0.001237     -0.001407     -0.015157
     -1.87310     -0.25100      8.20115         0.002461     -0.035657     -0.007405
     -1.86702     -0.30514     11.36193         0.012619     -0.007950     -0.001085
     -0.66056      5.02737      6.38149         0.054951     -0.054112     -0.064186
     -0.61018      1.96329      6.47291        -0.034023      0.010350     -0.013450
     -0.57294      1.97130      3.34279        -0.070137      0.030097      0.018318
      0.72831     -1.93885      8.22317        -0.037770     -0.042925      0.005295
      0.75585     -1.94213     11.43827        -0.009327     -0.004108     -0.009536
      0.88508     -4.99654      8.30494         0.017676     -0.024094      0.045729
      2.09031      0.23182      3.36972         0.008456     -0.003956     -0.249286
      4.92983      1.87975      6.46401         0.012543      0.011018     -0.020507
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.86323043 eV

  ML energy  without entropy=     -319.86323043  ML energy(sigma->0) =     -319.86323043

      MLFF:  cpu time      0.0107: real time      0.0143
     LOOP+:  cpu time      0.0107: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.42933693 E(eV): -.31986323E+03


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




--------------------------------------- Ionic step      274  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70412   -12.64988   -12.20738     1.11872    -0.46424    -0.25175
  in kB     -27.28942   -25.19006   -24.30890     2.22775    -0.92445    -0.50132
  external pressure =      -25.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.60 kB
  Total+kin.   -27.289     -25.190     -24.309       2.228      -0.924      -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)
 -----------------------------------------------------------------------------------
      2.12556      0.23166      6.53412         0.017547      0.044420      0.274433
      0.29819     -4.25720      4.73998        -0.188002     -0.310393     -0.203940
      1.35263     -2.03141      4.81451         0.330953      0.778564      0.040928
      0.31234     -1.96510      5.15483         0.072924      0.073314      0.007195
      1.44293     -2.39311      3.79037         0.019765      0.079637      0.046184
      1.96437     -2.60233      5.51373         0.039228      0.111401     -0.017465
     -5.02684     -1.76561      9.71667        -0.004881     -0.007144     -0.012200
     -4.20284     -3.38002      7.78975         0.008991     -0.007866      0.004129
     -3.33530     -0.87080      7.86947         0.016537     -0.037207     -0.017498
     -1.75067      0.12341      9.79145         0.054017     -0.078669     -0.002946
     -1.74470      1.34248      2.42574        -0.008823     -0.020342      0.001148
     -1.71039      1.11530      7.33988         0.048583     -0.060488     -0.042141
     -1.04152      1.89720      4.89518        -0.013362      0.014785      0.001781
     -0.78239      3.52112      6.96706         0.043281     -0.004236     -0.000423
     -0.73758     -1.33742      7.78499         0.014929      0.001766     -0.007770
     -0.52699     -1.04534     11.90079        -0.001969     -0.010374      0.005751
     -4.53903      1.88157      9.65523        -0.395905     -0.265093      0.042349
      0.72248     -3.49578      7.70360        -0.030411     -0.022777      0.094597
      0.84435      5.57237      6.65951        -0.007480      0.014864      0.003978
      0.77345      1.09570      3.09606        -0.020203     -0.020814      0.139649
      0.88136     -1.86637      9.83194         0.008065      0.010076     -0.000443
      0.88133      1.42143      6.67417        -0.002853     -0.021011     -0.130728
      1.47682     -4.92304      9.80573         0.009775     -0.017400      0.015401
      1.92771     -1.14662      7.53389         0.003082     -0.001412      0.040899
      1.92220     -0.59961      4.84267         0.030586      0.018319     -0.056078
     -2.09193      1.05103     12.23238        -0.013570     -0.049116      0.054683
     -5.85323     -1.32958      7.23995        -0.002473     -0.009936     -0.002967
     -1.74580      5.95772      7.16161         0.028496      0.021720     -0.093219
      3.38036      1.18686      3.41737         0.006322     -0.082550      0.250047
      3.69202      0.89412      6.59415        -0.002327     -0.009406     -0.121743
      4.54069      3.38971      6.98999        -0.017836     -0.009578     -0.003927
     -4.60341     -1.83942      8.14738        -0.001234     -0.001555     -0.015285
     -1.87310     -0.25102      8.20115         0.002606     -0.035865     -0.007498
     -1.86701     -0.30515     11.36193         0.012638     -0.008087     -0.000931
     -0.66053      5.02734      6.38146         0.054987     -0.053971     -0.064225
     -0.61020      1.96330      6.47290        -0.033724      0.010121     -0.013725
     -0.57298      1.97131      3.34280        -0.069862      0.029818      0.018383
      0.72830     -1.93887      8.22318        -0.037733     -0.042898      0.005627
      0.75585     -1.94214     11.43827        -0.009334     -0.004204     -0.009486
      0.88509     -4.99655      8.30496         0.017325     -0.024535      0.046090
      2.09031      0.23182      3.36960         0.008889     -0.002756     -0.248059
      4.92983      1.87975      6.46400         0.012457      0.010875     -0.020557
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.86489997 eV

  ML energy  without entropy=     -319.86489997  ML energy(sigma->0) =     -319.86489997

      MLFF:  cpu time      0.0106: real time      0.0126
     LOOP+:  cpu time      0.0106: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.43087622 E(eV): -.31986490E+03


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




--------------------------------------- Ionic step      275  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69707   -12.63165   -12.19786     1.12027    -0.46464    -0.25239
  in kB     -27.27537   -25.15377   -24.28995     2.23083    -0.92524    -0.50258
  external pressure =      -25.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.57 kB
  Total+kin.   -27.275     -25.153     -24.290       2.231      -0.925      -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)
 -----------------------------------------------------------------------------------
      2.12557      0.23169      6.53427         0.017789      0.044879      0.273141
      0.29797     -4.25757      4.73974        -0.188647     -0.308553     -0.204108
      1.35303     -2.03049      4.81456         0.326408      0.766970      0.040916
      0.31268     -1.96475      5.15486         0.072208      0.073516      0.007493
      1.44303     -2.39273      3.79059         0.019736      0.079299      0.045472
      1.96455     -2.60180      5.51365         0.039591      0.110845     -0.016976
     -5.02685     -1.76562      9.71666        -0.004840     -0.007237     -0.012341
     -4.20283     -3.38003      7.78976         0.008918     -0.007807      0.004059
     -3.33529     -0.87083      7.86945         0.016535     -0.037149     -0.017481
     -1.75062      0.12334      9.79145         0.054085     -0.078721     -0.002967
     -1.74471      1.34246      2.42574        -0.008870     -0.020290      0.001219
     -1.71034      1.11524      7.33984         0.048412     -0.060497     -0.042048
     -1.04154      1.89721      4.89518        -0.013791      0.014980      0.001782
     -0.78235      3.52111      6.96706         0.043320     -0.004246     -0.000351
     -0.73757     -1.33742      7.78498         0.014926      0.001640     -0.007907
     -0.52699     -1.04535     11.90079        -0.001938     -0.010423      0.005816
     -4.53938      1.88133      9.65527        -0.394936     -0.264371      0.042388
      0.72246     -3.49580      7.70368        -0.030436     -0.022817      0.094347
      0.84434      5.57238      6.65952        -0.007361      0.014769      0.003905
      0.77343      1.09568      3.09619        -0.020509     -0.020515      0.138907
      0.88137     -1.86636      9.83194         0.008043      0.010110     -0.000337
      0.88132      1.42141      6.67406        -0.003068     -0.020667     -0.130239
      1.47683     -4.92305      9.80575         0.010228     -0.017248      0.015427
      1.92771     -1.14662      7.53392         0.003111     -0.001544      0.041147
      1.92223     -0.59960      4.84262         0.033703      0.026201     -0.055409
     -2.09195      1.05099     12.23243        -0.013516     -0.049103      0.054563
     -5.85323     -1.32959      7.23995        -0.002478     -0.009934     -0.002992
     -1.74578      5.95774      7.16153         0.028315      0.021880     -0.093481
      3.38036      1.18679      3.41759         0.006979     -0.081902      0.249167
      3.69202      0.89411      6.59404        -0.001939     -0.009221     -0.121149
      4.54068      3.38970      6.98999        -0.017811     -0.009497     -0.003911
     -4.60341     -1.83942      8.14738        -0.001231     -0.001704     -0.015414
     -1.87310     -0.25103      8.20115         0.002753     -0.036073     -0.007591
     -1.86700     -0.30515     11.36193         0.012656     -0.008224     -0.000777
     -0.66050      5.02731      6.38142         0.055017     -0.053823     -0.064259
     -0.61022      1.96330      6.47290        -0.033423      0.009891     -0.014001
     -0.57301      1.97133      3.34281        -0.069581      0.029536      0.018447
      0.72828     -1.93889      8.22318        -0.037692     -0.042869      0.005961
      0.75584     -1.94214     11.43826        -0.009340     -0.004300     -0.009433
      0.88510     -4.99656      8.30499         0.016977     -0.024973      0.046450
      2.09031      0.23182      3.36947         0.009326     -0.001538     -0.246825
      4.92984      1.87976      6.46399         0.012372      0.010732     -0.020605
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.86655701 eV

  ML energy  without entropy=     -319.86655701  ML energy(sigma->0) =     -319.86655701

      MLFF:  cpu time      0.0113: real time      0.0117
     LOOP+:  cpu time      0.0113: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.43241868 E(eV): -.31986656E+03


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




--------------------------------------- Ionic step      276  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68995   -12.61345   -12.18828     1.12182    -0.46508    -0.25302
  in kB     -27.26119   -25.11752   -24.27086     2.23391    -0.92613    -0.50385
  external pressure =      -25.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.55 kB
  Total+kin.   -27.261     -25.117     -24.271       2.234      -0.926      -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)
 -----------------------------------------------------------------------------------
      2.12558      0.23171      6.53441         0.018032      0.045345      0.271832
      0.29774     -4.25793      4.73950        -0.189289     -0.306703     -0.204268
      1.35342     -2.02957      4.81460         0.321883      0.755430      0.040906
      0.31303     -1.96440      5.15490         0.071488      0.073703      0.007790
      1.44312     -2.39235      3.79081         0.019702      0.078951      0.044760
      1.96474     -2.60127      5.51357         0.039946      0.110274     -0.016490
     -5.02685     -1.76562      9.71665        -0.004798     -0.007333     -0.012481
     -4.20282     -3.38004      7.78976         0.008842     -0.007749      0.003988
     -3.33528     -0.87087      7.86944         0.016532     -0.037089     -0.017463
     -1.75058      0.12327      9.79145         0.054151     -0.078769     -0.002989
     -1.74471      1.34244      2.42574        -0.008917     -0.020235      0.001291
     -1.71030      1.11519      7.33981         0.048237     -0.060502     -0.041952
     -1.04155      1.89723      4.89518        -0.014225      0.015176      0.001781
     -0.78232      3.52111      6.96706         0.043356     -0.004254     -0.000278
     -0.73755     -1.33742      7.78498         0.014921      0.001511     -0.008046
     -0.52699     -1.04536     11.90080        -0.001906     -0.010473      0.005881
     -4.53973      1.88110      9.65531        -0.393955     -0.263645      0.042426
      0.72243     -3.49582      7.70376        -0.030459     -0.022857      0.094088
      0.84433      5.57240      6.65952        -0.007241      0.014671      0.003830
      0.77341      1.09567      3.09631        -0.020812     -0.020216      0.138147
      0.88138     -1.86635      9.83194         0.008019      0.010144     -0.000230
      0.88132      1.42139      6.67394        -0.003282     -0.020320     -0.129737
      1.47684     -4.92307      9.80576         0.010686     -0.017094      0.015453
      1.92771     -1.14662      7.53396         0.003140     -0.001673      0.041389
      1.92226     -0.59958      4.84257         0.036789      0.033983     -0.054726
     -2.09196      1.05095     12.23248        -0.013459     -0.049086      0.054438
     -5.85323     -1.32960      7.23994        -0.002483     -0.009932     -0.003018
     -1.74575      5.95776      7.16145         0.028130      0.022046     -0.093732
      3.38037      1.18672      3.41781         0.007636     -0.081245      0.248262
      3.69202      0.89410      6.59394        -0.001550     -0.009037     -0.120540
      4.54066      3.38969      6.98998        -0.017784     -0.009416     -0.003896
     -4.60341     -1.83942      8.14737        -0.001227     -0.001853     -0.015545
     -1.87310     -0.25105      8.20114         0.002901     -0.036279     -0.007685
     -1.86700     -0.30516     11.36193         0.012673     -0.008361     -0.000621
     -0.66047      5.02728      6.38139         0.055041     -0.053669     -0.064289
     -0.61023      1.96331      6.47289        -0.033121      0.009659     -0.014278
     -0.57305      1.97134      3.34282        -0.069296      0.029251      0.018510
      0.72826     -1.93891      8.22318        -0.037646     -0.042837      0.006297
      0.75584     -1.94214     11.43826        -0.009346     -0.004396     -0.009378
      0.88510     -4.99657      8.30501         0.016632     -0.025410      0.046809
      2.09032      0.23182      3.36935         0.009768     -0.000301     -0.245585
      4.92985      1.87976      6.46398         0.012291      0.010590     -0.020650
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.86820171 eV

  ML energy  without entropy=     -319.86820171  ML energy(sigma->0) =     -319.86820171

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.43396434 E(eV): -.31986820E+03


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




--------------------------------------- Ionic step      277  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68277   -12.59527   -12.17863     1.12337    -0.46557    -0.25366
  in kB     -27.24688   -25.08132   -24.25166     2.23699    -0.92710    -0.50512
  external pressure =      -25.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.53 kB
  Total+kin.   -27.247     -25.081     -24.252       2.237      -0.927      -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)
 -----------------------------------------------------------------------------------
      2.12559      0.23174      6.53456         0.018277      0.045817      0.270509
      0.29751     -4.25830      4.73925        -0.189929     -0.304844     -0.204419
      1.35381     -2.02865      4.81465         0.317382      0.743949      0.040898
      0.31338     -1.96405      5.15493         0.070763      0.073876      0.008086
      1.44322     -2.39197      3.79103         0.019663      0.078593      0.044050
      1.96493     -2.60073      5.51348         0.040291      0.109688     -0.016006
     -5.02686     -1.76563      9.71663        -0.004755     -0.007430     -0.012622
     -4.20282     -3.38005      7.78976         0.008765     -0.007692      0.003916
     -3.33526     -0.87090      7.86942         0.016528     -0.037027     -0.017444
     -1.75053      0.12319      9.79144         0.054213     -0.078812     -0.003010
     -1.74472      1.34242      2.42574        -0.008964     -0.020177      0.001365
     -1.71026      1.11513      7.33977         0.048057     -0.060503     -0.041853
     -1.04156      1.89724      4.89518        -0.014663      0.015375      0.001779
     -0.78228      3.52111      6.96706         0.043388     -0.004261     -0.000204
     -0.73754     -1.33742      7.78497         0.014916      0.001381     -0.008187
     -0.52699     -1.04537     11.90080        -0.001875     -0.010522      0.005948
     -4.54009      1.88086      9.65534        -0.392962     -0.262913      0.042461
      0.72240     -3.49584      7.70385        -0.030479     -0.022896      0.093820
      0.84433      5.57241      6.65952        -0.007119      0.014570      0.003753
      0.77340      1.09565      3.09644        -0.021111     -0.019916      0.137370
      0.88138     -1.86634      9.83194         0.007993      0.010177     -0.000122
      0.88132      1.42137      6.67382        -0.003493     -0.019972     -0.129222
      1.47685     -4.92309      9.80577         0.011150     -0.016936      0.015478
      1.92772     -1.14662      7.53400         0.003169     -0.001800      0.041625
      1.92229     -0.59955      4.84252         0.039842      0.041660     -0.054029
     -2.09197      1.05090     12.23252        -0.013402     -0.049065      0.054308
     -5.85324     -1.32961      7.23994        -0.002487     -0.009929     -0.003044
     -1.74573      5.95778      7.16136         0.027941      0.022216     -0.093971
      3.38038      1.18664      3.41804         0.008292     -0.080579      0.247332
      3.69202      0.89409      6.59383        -0.001160     -0.008852     -0.119917
      4.54065      3.38968      6.98998        -0.017755     -0.009335     -0.003880
     -4.60341     -1.83942      8.14736        -0.001223     -0.002004     -0.015678
     -1.87309     -0.25107      8.20114         0.003052     -0.036486     -0.007780
     -1.86699     -0.30516     11.36193         0.012690     -0.008497     -0.000464
     -0.66045      5.02726      6.38136         0.055058     -0.053507     -0.064314
     -0.61025      1.96331      6.47288        -0.032817      0.009425     -0.014554
     -0.57309      1.97136      3.34283        -0.069006      0.028963      0.018571
      0.72824     -1.93894      8.22318        -0.037595     -0.042802      0.006635
      0.75583     -1.94214     11.43825        -0.009351     -0.004493     -0.009320
      0.88511     -4.99659      8.30503         0.016290     -0.025844      0.047166
      2.09032      0.23182      3.36922         0.010214      0.000954     -0.244339
      4.92985      1.87977      6.46397         0.012211      0.010449     -0.020694
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.86983428 eV

  ML energy  without entropy=     -319.86983428  ML energy(sigma->0) =     -319.86983428

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.43551326 E(eV): -.31986983E+03


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




--------------------------------------- Ionic step      278  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67552   -12.57712   -12.16893     1.12492    -0.46611    -0.25430
  in kB     -27.23245   -25.04518   -24.23234     2.24008    -0.92817    -0.50639
  external pressure =      -25.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.50 kB
  Total+kin.   -27.232     -25.045     -24.232       2.240      -0.928      -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)
 -----------------------------------------------------------------------------------
      2.12560      0.23176      6.53471         0.018524      0.046295      0.269169
      0.29728     -4.25868      4.73900        -0.190567     -0.302975     -0.204562
      1.35420     -2.02774      4.81470         0.312905      0.732533      0.040892
      0.31372     -1.96369      5.15497         0.070036      0.074035      0.008380
      1.44331     -2.39158      3.79124         0.019620      0.078224      0.043343
      1.96513     -2.60020      5.51341         0.040626      0.109089     -0.015525
     -5.02686     -1.76564      9.71662        -0.004711     -0.007530     -0.012762
     -4.20281     -3.38005      7.78977         0.008687     -0.007635      0.003842
     -3.33525     -0.87093      7.86940         0.016522     -0.036963     -0.017424
     -1.75048      0.12312      9.79144         0.054272     -0.078851     -0.003031
     -1.74473      1.34240      2.42574        -0.009010     -0.020117      0.001440
     -1.71021      1.11508      7.33973         0.047872     -0.060498     -0.041752
     -1.04157      1.89725      4.89518        -0.015106      0.015574      0.001777
     -0.78224      3.52110      6.96706         0.043418     -0.004267     -0.000129
     -0.73753     -1.33742      7.78496         0.014909      0.001248     -0.008329
     -0.52700     -1.04538     11.90081        -0.001843     -0.010572      0.006016
     -4.54045      1.88062      9.65538        -0.391957     -0.262176      0.042495
      0.72237     -3.49586      7.70394        -0.030496     -0.022934      0.093544
      0.84432      5.57242      6.65953        -0.006996      0.014465      0.003676
      0.77338      1.09563      3.09656        -0.021408     -0.019614      0.136576
      0.88139     -1.86634      9.83194         0.007967      0.010210     -0.000012
      0.88132      1.42135      6.67370        -0.003703     -0.019621     -0.128693
      1.47686     -4.92310      9.80579         0.011619     -0.016775      0.015502
      1.92772     -1.14662      7.53403         0.003197     -0.001923      0.041855
      1.92233     -0.59952      4.84247         0.042860      0.049226     -0.053317
     -2.09198      1.05086     12.23257        -0.013342     -0.049040      0.054174
     -5.85324     -1.32962      7.23994        -0.002491     -0.009925     -0.003071
     -1.74570      5.95780      7.16128         0.027748      0.022391     -0.094197
      3.38038      1.18657      3.41826         0.008948     -0.079904      0.246376
      3.69202      0.89408      6.59372        -0.000770     -0.008667     -0.119279
      4.54063      3.38968      6.98998        -0.017725     -0.009253     -0.003863
     -4.60341     -1.83942      8.14735        -0.001218     -0.002156     -0.015812
     -1.87309     -0.25109      8.20113         0.003203     -0.036691     -0.007874
     -1.86698     -0.30516     11.36193         0.012707     -0.008634     -0.000306
     -0.66042      5.02723      6.38132         0.055070     -0.053338     -0.064333
     -0.61027      1.96332      6.47287        -0.032513      0.009190     -0.014831
     -0.57312      1.97137      3.34284        -0.068711      0.028673      0.018631
      0.72822     -1.93896      8.22319        -0.037539     -0.042766      0.006974
      0.75583     -1.94214     11.43825        -0.009356     -0.004590     -0.009259
      0.88512     -4.99660      8.30506         0.015953     -0.026275      0.047522
      2.09033      0.23182      3.36909         0.010664      0.002227     -0.243087
      4.92986      1.87978      6.46396         0.012135      0.010308     -0.020735
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.87145490 eV

  ML energy  without entropy=     -319.87145490  ML energy(sigma->0) =     -319.87145490

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.43706548 E(eV): -.31987145E+03


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




--------------------------------------- Ionic step      279  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66817   -12.55901   -12.15916     1.12648    -0.46668    -0.25492
  in kB     -27.21782   -25.00911   -24.21288     2.24320    -0.92931    -0.50763
  external pressure =      -25.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.48 kB
  Total+kin.   -27.218     -25.009     -24.213       2.243      -0.929      -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)
 -----------------------------------------------------------------------------------
      2.12561      0.23178      6.53485         0.018773      0.046778      0.267815
      0.29705     -4.25905      4.73875        -0.191202     -0.301097     -0.204696
      1.35458     -2.02683      4.81475         0.308450      0.721184      0.040886
      0.31407     -1.96332      5.15501         0.069306      0.074180      0.008672
      1.44341     -2.39120      3.79146         0.019571      0.077846      0.042638
      1.96533     -2.59966      5.51333         0.040951      0.108475     -0.015048
     -5.02687     -1.76564      9.71661        -0.004666     -0.007630     -0.012902
     -4.20280     -3.38006      7.78977         0.008606     -0.007579      0.003766
     -3.33523     -0.87097      7.86939         0.016516     -0.036896     -0.017403
     -1.75043      0.12305      9.79144         0.054328     -0.078884     -0.003052
     -1.74474      1.34239      2.42575        -0.009056     -0.020055      0.001516
     -1.71017      1.11502      7.33969         0.047682     -0.060489     -0.041647
     -1.04159      1.89727      4.89519        -0.015552      0.015775      0.001774
     -0.78220      3.52110      6.96705         0.043444     -0.004272     -0.000054
     -0.73751     -1.33742      7.78495         0.014902      0.001113     -0.008472
     -0.52700     -1.04539     11.90081        -0.001811     -0.010621      0.006084
     -4.54081      1.88037      9.65542        -0.390941     -0.261434      0.042526
      0.72235     -3.49588      7.70402        -0.030511     -0.022973      0.093260
      0.84431      5.57244      6.65953        -0.006871      0.014356      0.003597
      0.77336      1.09561      3.09669        -0.021700     -0.019312      0.135765
      0.88140     -1.86633      9.83194         0.007939      0.010243      0.000099
      0.88131      1.42133      6.67358        -0.003911     -0.019269     -0.128151
      1.47687     -4.92312      9.80580         0.012092     -0.016611      0.015525
      1.92772     -1.14663      7.53407         0.003225     -0.002044      0.042078
      1.92236     -0.59948      4.84242         0.045841      0.056677     -0.052593
     -2.09200      1.05081     12.23262        -0.013281     -0.049010      0.054036
     -5.85324     -1.32962      7.23993        -0.002495     -0.009920     -0.003098
     -1.74567      5.95782      7.16119         0.027552      0.022572     -0.094412
      3.38039      1.18649      3.41849         0.009602     -0.079220      0.245396
      3.69201      0.89408      6.59361        -0.000378     -0.008483     -0.118626
      4.54061      3.38967      6.98997        -0.017692     -0.009171     -0.003846
     -4.60341     -1.83943      8.14734        -0.001212     -0.002309     -0.015947
     -1.87309     -0.25111      8.20113         0.003357     -0.036896     -0.007970
     -1.86698     -0.30517     11.36193         0.012723     -0.008771     -0.000147
     -0.66039      5.02720      6.38129         0.055075     -0.053162     -0.064347
     -0.61029      1.96332      6.47287        -0.032207      0.008954     -0.015108
     -0.57316      1.97139      3.34285        -0.068407      0.028384      0.018693
      0.72820     -1.93898      8.22319        -0.037478     -0.042726      0.007315
      0.75582     -1.94215     11.43824        -0.009360     -0.004688     -0.009196
      0.88513     -4.99661      8.30508         0.015619     -0.026702      0.047875
      2.09033      0.23182      3.36896         0.011118      0.003517     -0.241829
      4.92987      1.87978      6.46395         0.012061      0.010169     -0.020774
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.87306377 eV

  ML energy  without entropy=     -319.87306377  ML energy(sigma->0) =     -319.87306377

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.43862102 E(eV): -.31987306E+03


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




--------------------------------------- Ionic step      280  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66080   -12.54095   -12.14934     1.12803    -0.46731    -0.25556
  in kB     -27.20313   -24.97316   -24.19334     2.24627    -0.93056    -0.50891
  external pressure =      -25.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.46 kB
  Total+kin.   -27.203     -24.973     -24.193       2.246      -0.931      -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)
 -----------------------------------------------------------------------------------
      2.12562      0.23181      6.53500         0.019024      0.047267      0.266447
      0.29681     -4.25943      4.73850        -0.191834     -0.299211     -0.204822
      1.35497     -2.02592      4.81480         0.304029      0.709913      0.040885
      0.31442     -1.96296      5.15506         0.068573      0.074310      0.008962
      1.44351     -2.39081      3.79167         0.019517      0.077458      0.041936
      1.96553     -2.59912      5.51325         0.041266      0.107847     -0.014574
     -5.02687     -1.76565      9.71660        -0.004620     -0.007733     -0.013041
     -4.20279     -3.38007      7.78978         0.008524     -0.007524      0.003690
     -3.33521     -0.87100      7.86937         0.016509     -0.036827     -0.017381
     -1.75038      0.12298      9.79143         0.054381     -0.078914     -0.003072
     -1.74475      1.34237      2.42575        -0.009101     -0.019990      0.001594
     -1.71012      1.11497      7.33965         0.047488     -0.060475     -0.041540
     -1.04160      1.89728      4.89519        -0.016003      0.015978      0.001770
     -0.78216      3.52109      6.96705         0.043467     -0.004276      0.000023
     -0.73750     -1.33742      7.78495         0.014893      0.000975     -0.008617
     -0.52700     -1.04540     11.90082        -0.001779     -0.010671      0.006154
     -4.54118      1.88013      9.65546        -0.389914     -0.260687      0.042556
      0.72232     -3.49590      7.70411        -0.030523     -0.023011      0.092967
      0.84431      5.57245      6.65953        -0.006745      0.014244      0.003516
      0.77334      1.09559      3.09682        -0.021989     -0.019009      0.134938
      0.88140     -1.86632      9.83194         0.007910      0.010275      0.000212
      0.88131      1.42132      6.67346        -0.004117     -0.018915     -0.127595
      1.47688     -4.92313      9.80582         0.012570     -0.016444      0.015548
      1.92772     -1.14663      7.53411         0.003252     -0.002160      0.042295
      1.92240     -0.59943      4.84237         0.048783      0.064008     -0.051855
     -2.09201      1.05077     12.23267        -0.013218     -0.048976      0.053893
     -5.85324     -1.32963      7.23993        -0.002499     -0.009915     -0.003125
     -1.74565      5.95784      7.16110         0.027352      0.022758     -0.094614
      3.38040      1.18642      3.41872         0.010255     -0.078527      0.244390
      3.69201      0.89407      6.59349         0.000013     -0.008298     -0.117959
      4.54060      3.38966      6.98997        -0.017659     -0.009089     -0.003828
     -4.60341     -1.83943      8.14734        -0.001205     -0.002462     -0.016084
     -1.87309     -0.25113      8.20113         0.003512     -0.037099     -0.008065
     -1.86697     -0.30517     11.36193         0.012739     -0.008907      0.000013
     -0.66036      5.02717      6.38126         0.055073     -0.052978     -0.064356
     -0.61030      1.96333      6.47286        -0.031901      0.008716     -0.015385
     -0.57319      1.97140      3.34286        -0.068103      0.028089      0.018750
      0.72818     -1.93900      8.22320        -0.037412     -0.042685      0.007657
      0.75582     -1.94215     11.43824        -0.009364     -0.004785     -0.009130
      0.88514     -4.99663      8.30511         0.015290     -0.027127      0.048226
      2.09034      0.23182      3.36883         0.011575      0.004824     -0.240566
      4.92987      1.87979      6.46394         0.011991      0.010030     -0.020811
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.87466110 eV

  ML energy  without entropy=     -319.87466110  ML energy(sigma->0) =     -319.87466110

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.44017993 E(eV): -.31987466E+03


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




--------------------------------------- Ionic step      281  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65336   -12.52296   -12.13947     1.12957    -0.46798    -0.25621
  in kB     -27.18832   -24.93732   -24.17368     2.24934    -0.93191    -0.51019
  external pressure =      -25.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.43 kB
  Total+kin.   -27.188     -24.937     -24.174       2.249      -0.932      -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)
 -----------------------------------------------------------------------------------
      2.12563      0.23184      6.53515         0.019276      0.047762      0.265064
      0.29657     -4.25980      4.73824        -0.192463     -0.297317     -0.204939
      1.35536     -2.02502      4.81486         0.299638      0.698723      0.040886
      0.31476     -1.96258      5.15510         0.067839      0.074426      0.009250
      1.44360     -2.39042      3.79189         0.019459      0.077060      0.041238
      1.96573     -2.59857      5.51318         0.041570      0.107206     -0.014105
     -5.02687     -1.76566      9.71659        -0.004574     -0.007838     -0.013180
     -4.20278     -3.38007      7.78978         0.008439     -0.007469      0.003611
     -3.33520     -0.87104      7.86936         0.016500     -0.036756     -0.017358
     -1.75033      0.12290      9.79143         0.054431     -0.078938     -0.003093
     -1.74476      1.34235      2.42575        -0.009146     -0.019924      0.001674
     -1.71008      1.11491      7.33961         0.047289     -0.060456     -0.041431
     -1.04162      1.89730      4.89519        -0.016458      0.016182      0.001765
     -0.78212      3.52109      6.96705         0.043486     -0.004278      0.000100
     -0.73748     -1.33742      7.78494         0.014883      0.000836     -0.008764
     -0.52700     -1.04541     11.90083        -0.001747     -0.010720      0.006225
     -4.54155      1.87988      9.65550        -0.388876     -0.259935      0.042584
      0.72229     -3.49592      7.70420        -0.030532     -0.023048      0.092666
      0.84430      5.57246      6.65954        -0.006618      0.014129      0.003434
      0.77332      1.09557      3.09695        -0.022274     -0.018705      0.134093
      0.88141     -1.86631      9.83194         0.007880      0.010306      0.000326
      0.88131      1.42130      6.67334        -0.004320     -0.018559     -0.127026
      1.47689     -4.92315      9.80583         0.013053     -0.016274      0.015569
      1.92773     -1.14663      7.53415         0.003278     -0.002274      0.042506
      1.92245     -0.59937      4.84232         0.051684      0.071212     -0.051104
     -2.09202      1.05072     12.23273        -0.013154     -0.048938      0.053745
     -5.85325     -1.32964      7.23993        -0.002502     -0.009909     -0.003153
     -1.74562      5.95786      7.16101         0.027149      0.022949     -0.094804
      3.38041      1.18635      3.41895         0.010906     -0.077825      0.243360
      3.69201      0.89406      6.59338         0.000405     -0.008114     -0.117278
      4.54058      3.38965      6.98997        -0.017623     -0.009007     -0.003810
     -4.60341     -1.83943      8.14733        -0.001198     -0.002617     -0.016222
     -1.87309     -0.25115      8.20112         0.003668     -0.037302     -0.008161
     -1.86696     -0.30518     11.36193         0.012755     -0.009043      0.000174
     -0.66033      5.02714      6.38122         0.055065     -0.052787     -0.064360
     -0.61032      1.96333      6.47285        -0.031594      0.008478     -0.015661
     -0.57323      1.97142      3.34287        -0.067796      0.027793      0.018805
      0.72816     -1.93903      8.22320        -0.037341     -0.042640      0.008000
      0.75581     -1.94215     11.43823        -0.009367     -0.004883     -0.009061
      0.88515     -4.99664      8.30513         0.014967     -0.027547      0.048575
      2.09035      0.23182      3.36870         0.012036      0.006146     -0.239298
      4.92988      1.87979      6.46393         0.011924      0.009893     -0.020845
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.87624708 eV

  ML energy  without entropy=     -319.87624708  ML energy(sigma->0) =     -319.87624708

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.44174224 E(eV): -.31987625E+03


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




--------------------------------------- Ionic step      282  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64585   -12.50502   -12.12955     1.13110    -0.46870    -0.25685
  in kB     -27.17338   -24.90160   -24.15392     2.25240    -0.93334    -0.51147
  external pressure =      -25.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.41 kB
  Total+kin.   -27.173     -24.901     -24.154       2.253      -0.933      -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)
 -----------------------------------------------------------------------------------
      2.12564      0.23186      6.53530         0.019529      0.048260      0.263667
      0.29633     -4.26018      4.73798        -0.193089     -0.295415     -0.205047
      1.35574     -2.02413      4.81491         0.295280      0.687617      0.040889
      0.31511     -1.96221      5.15515         0.067103      0.074528      0.009536
      1.44370     -2.39003      3.79210         0.019395      0.076654      0.040544
      1.96594     -2.59803      5.51310         0.041863      0.106551     -0.013640
     -5.02688     -1.76567      9.71657        -0.004526     -0.007944     -0.013318
     -4.20278     -3.38008      7.78978         0.008354     -0.007416      0.003531
     -3.33518     -0.87107      7.86934         0.016491     -0.036682     -0.017335
     -1.75027      0.12283      9.79143         0.054477     -0.078957     -0.003113
     -1.74476      1.34233      2.42575        -0.009191     -0.019854      0.001755
     -1.71003      1.11485      7.33957         0.047086     -0.060433     -0.041318
     -1.04163      1.89731      4.89519        -0.016916      0.016387      0.001759
     -0.78207      3.52109      6.96705         0.043502     -0.004279      0.000178
     -0.73747     -1.33741      7.78493         0.014872      0.000693     -0.008912
     -0.52700     -1.04542     11.90083        -0.001715     -0.010769      0.006296
     -4.54192      1.87964      9.65554        -0.387827     -0.259179      0.042610
      0.72226     -3.49595      7.70429        -0.030538     -0.023085      0.092357
      0.84429      5.57248      6.65954        -0.006488      0.014011      0.003351
      0.77329      1.09556      3.09707        -0.022554     -0.018400      0.133232
      0.88142     -1.86630      9.83194         0.007848      0.010338      0.000442
      0.88130      1.42128      6.67322        -0.004520     -0.018202     -0.126445
      1.47690     -4.92316      9.80585         0.013541     -0.016101      0.015590
      1.92773     -1.14663      7.53419         0.003304     -0.002383      0.042710
      1.92250     -0.59931      4.84227         0.054543      0.078287     -0.050341
     -2.09203      1.05067     12.23278        -0.013089     -0.048895      0.053593
     -5.85325     -1.32965      7.23993        -0.002505     -0.009903     -0.003181
     -1.74560      5.95788      7.16092         0.026943      0.023146     -0.094980
      3.38042      1.18627      3.41919         0.011554     -0.077115      0.242304
      3.69201      0.89405      6.59327         0.000797     -0.007931     -0.116582
      4.54056      3.38964      6.98996        -0.017586     -0.008924     -0.003792
     -4.60341     -1.83943      8.14732        -0.001191     -0.002772     -0.016362
     -1.87309     -0.25117      8.20112         0.003827     -0.037504     -0.008257
     -1.86696     -0.30518     11.36193         0.012771     -0.009179      0.000335
     -0.66030      5.02711      6.38119         0.055050     -0.052589     -0.064358
     -0.61034      1.96334      6.47284        -0.031287      0.008239     -0.015937
     -0.57327      1.97144      3.34288        -0.067484      0.027494      0.018860
      0.72814     -1.93905      8.22320        -0.037264     -0.042594      0.008345
      0.75581     -1.94215     11.43823        -0.009369     -0.004981     -0.008988
      0.88515     -4.99666      8.30516         0.014649     -0.027963      0.048921
      2.09035      0.23182      3.36857         0.012501      0.007485     -0.238024
      4.92989      1.87980      6.46391         0.011860      0.009757     -0.020877
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.87782193 eV

  ML energy  without entropy=     -319.87782193  ML energy(sigma->0) =     -319.87782193

      MLFF:  cpu time      0.0099: real time      0.0142
     LOOP+:  cpu time      0.0099: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.44330800 E(eV): -.31987782E+03


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




--------------------------------------- Ionic step      283  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63829   -12.48715   -12.11958     1.13263    -0.46947    -0.25749
  in kB     -27.15831   -24.86602   -24.13407     2.25545    -0.93487    -0.51275
  external pressure =      -25.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.39 kB
  Total+kin.   -27.158     -24.866     -24.134       2.256      -0.935      -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)
 -----------------------------------------------------------------------------------
      2.12565      0.23189      6.53545         0.019784      0.048764      0.262257
      0.29608     -4.26056      4.73772        -0.193712     -0.293505     -0.205145
      1.35612     -2.02324      4.81496         0.290955      0.676600      0.040894
      0.31546     -1.96182      5.15519         0.066366      0.074614      0.009820
      1.44380     -2.38963      3.79231         0.019327      0.076239      0.039855
      1.96616     -2.59748      5.51303         0.042144      0.105884     -0.013179
     -5.02688     -1.76567      9.71656        -0.004478     -0.008052     -0.013456
     -4.20277     -3.38009      7.78979         0.008266     -0.007363      0.003450
     -3.33517     -0.87111      7.86932         0.016480     -0.036606     -0.017310
     -1.75022      0.12275      9.79143         0.054520     -0.078972     -0.003133
     -1.74477      1.34231      2.42575        -0.009235     -0.019783      0.001837
     -1.70999      1.11479      7.33953         0.046878     -0.060404     -0.041203
     -1.04165      1.89733      4.89519        -0.017378      0.016594      0.001752
     -0.78203      3.52108      6.96705         0.043514     -0.004278      0.000256
     -0.73746     -1.33741      7.78492         0.014860      0.000549     -0.009061
     -0.52700     -1.04543     11.90084        -0.001683     -0.010818      0.006369
     -4.54229      1.87939      9.65558        -0.386767     -0.258418      0.042634
      0.72223     -3.49597      7.70437        -0.030541     -0.023121      0.092039
      0.84429      5.57249      6.65954        -0.006358      0.013889      0.003267
      0.77327      1.09554      3.09720        -0.022830     -0.018095      0.132355
      0.88143     -1.86629      9.83194         0.007815      0.010368      0.000559
      0.88130      1.42126      6.67310        -0.004718     -0.017843     -0.125850
      1.47692     -4.92318      9.80586         0.014033     -0.015925      0.015610
      1.92773     -1.14663      7.53423         0.003329     -0.002488      0.042907
      1.92255     -0.59924      4.84222         0.057358      0.085228     -0.049565
     -2.09205      1.05063     12.23283        -0.013021     -0.048848      0.053437
     -5.85325     -1.32966      7.23992        -0.002507     -0.009896     -0.003209
     -1.74557      5.95790      7.16083         0.026734      0.023348     -0.095144
      3.38043      1.18620      3.41942         0.012199     -0.076396      0.241224
      3.69201      0.89404      6.59316         0.001190     -0.007747     -0.115872
      4.54055      3.38963      6.98996        -0.017547     -0.008842     -0.003773
     -4.60341     -1.83943      8.14731        -0.001182     -0.002928     -0.016503
     -1.87308     -0.25119      8.20111         0.003986     -0.037705     -0.008353
     -1.86695     -0.30519     11.36193         0.012786     -0.009315      0.000497
     -0.66027      5.02709      6.38115         0.055028     -0.052383     -0.064350
     -0.61035      1.96334      6.47283        -0.030980      0.007999     -0.016213
     -0.57330      1.97145      3.34289        -0.067168      0.027194      0.018912
      0.72812     -1.93907      8.22321        -0.037181     -0.042545      0.008690
      0.75580     -1.94216     11.43822        -0.009371     -0.005078     -0.008913
      0.88516     -4.99667      8.30519         0.014337     -0.028374      0.049265
      2.09036      0.23183      3.36844         0.012968      0.008838     -0.236746
      4.92989      1.87980      6.46390         0.011800      0.009623     -0.020907
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.87938586 eV

  ML energy  without entropy=     -319.87938586  ML energy(sigma->0) =     -319.87938586

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.44487723 E(eV): -.31987939E+03


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




--------------------------------------- Ionic step      284  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63066   -12.46936   -12.10956     1.13416    -0.47029    -0.25813
  in kB     -27.14312   -24.83060   -24.11412     2.25848    -0.93649    -0.51402
  external pressure =      -25.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.36 kB
  Total+kin.   -27.143     -24.830     -24.114       2.259      -0.936      -0.514
  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)
 -----------------------------------------------------------------------------------
      2.12566      0.23192      6.53561         0.020040      0.049272      0.260833
      0.29583     -4.26094      4.73745        -0.194331     -0.291589     -0.205235
      1.35650     -2.02235      4.81501         0.286667      0.665677      0.040901
      0.31580     -1.96144      5.15524         0.065629      0.074687      0.010102
      1.44390     -2.38924      3.79252         0.019253      0.075815      0.039171
      1.96638     -2.59693      5.51296         0.042414      0.105203     -0.012724
     -5.02689     -1.76568      9.71655        -0.004428     -0.008161     -0.013592
     -4.20276     -3.38010      7.78979         0.008177     -0.007312      0.003366
     -3.33515     -0.87114      7.86931         0.016468     -0.036527     -0.017284
     -1.75017      0.12267      9.79142         0.054560     -0.078981     -0.003153
     -1.74478      1.34229      2.42575        -0.009279     -0.019709      0.001920
     -1.70994      1.11474      7.33949         0.046666     -0.060370     -0.041085
     -1.04166      1.89734      4.89519        -0.017844      0.016801      0.001745
     -0.78199      3.52108      6.96706         0.043523     -0.004276      0.000336
     -0.73744     -1.33741      7.78491         0.014846      0.000402     -0.009212
     -0.52701     -1.04544     11.90084        -0.001650     -0.010867      0.006443
     -4.54267      1.87913      9.65563        -0.385697     -0.257653      0.042656
      0.72220     -3.49599      7.70446        -0.030542     -0.023157      0.091714
      0.84428      5.57250      6.65955        -0.006226      0.013764      0.003181
      0.77325      1.09552      3.09733        -0.023101     -0.017790      0.131461
      0.88143     -1.86628      9.83194         0.007780      0.010398      0.000677
      0.88129      1.42124      6.67298        -0.004913     -0.017483     -0.125242
      1.47693     -4.92319      9.80588         0.014530     -0.015746      0.015629
      1.92774     -1.14664      7.53427         0.003354     -0.002589      0.043097
      1.92260     -0.59916      4.84217         0.060127      0.092029     -0.048778
     -2.09206      1.05058     12.23288        -0.012953     -0.048796      0.053276
     -5.85325     -1.32967      7.23992        -0.002509     -0.009888     -0.003238
     -1.74555      5.95793      7.16074         0.026521      0.023556     -0.095294
      3.38044      1.18612      3.41965         0.012842     -0.075669      0.240119
      3.69202      0.89404      6.59305         0.001581     -0.007565     -0.115148
      4.54053      3.38962      6.98995        -0.017506     -0.008760     -0.003754
     -4.60341     -1.83943      8.14730        -0.001173     -0.003085     -0.016645
     -1.87308     -0.25121      8.20111         0.004147     -0.037905     -0.008450
     -1.86694     -0.30519     11.36193         0.012801     -0.009450      0.000660
     -0.66024      5.02706      6.38111         0.054999     -0.052170     -0.064337
     -0.61037      1.96335      6.47282        -0.030674      0.007758     -0.016488
     -0.57334      1.97147      3.34290        -0.066849      0.026892      0.018964
      0.72810     -1.93910      8.22321        -0.037093     -0.042493      0.009035
      0.75580     -1.94216     11.43822        -0.009373     -0.005176     -0.008835
      0.88517     -4.99669      8.30521         0.014031     -0.028781      0.049606
      2.09037      0.23183      3.36831         0.013438      0.010205     -0.235463
      4.92990      1.87981      6.46389         0.011744      0.009491     -0.020933
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.88093908 eV

  ML energy  without entropy=     -319.88093908  ML energy(sigma->0) =     -319.88093908

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.44644997 E(eV): -.31988094E+03


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




--------------------------------------- Ionic step      285  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62297   -12.45166   -12.09950     1.13567    -0.47115    -0.25877
  in kB     -27.12781   -24.79534   -24.09408     2.26150    -0.93821    -0.51530
  external pressure =      -25.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.34 kB
  Total+kin.   -27.128     -24.795     -24.094       2.262      -0.938      -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)
 -----------------------------------------------------------------------------------
      2.12567      0.23195      6.53576         0.020298      0.049783      0.259397
      0.29558     -4.26133      4.73718        -0.194947     -0.289665     -0.205316
      1.35688     -2.02147      4.81507         0.282416      0.654854      0.040911
      0.31615     -1.96104      5.15530         0.064893      0.074744      0.010380
      1.44400     -2.38884      3.79272         0.019174      0.075383      0.038492
      1.96660     -2.59637      5.51289         0.042672      0.104511     -0.012274
     -5.02689     -1.76569      9.71654        -0.004378     -0.008272     -0.013728
     -4.20275     -3.38010      7.78979         0.008086     -0.007262      0.003282
     -3.33514     -0.87118      7.86929         0.016455     -0.036446     -0.017257
     -1.75011      0.12260      9.79142         0.054596     -0.078986     -0.003172
     -1.74479      1.34227      2.42575        -0.009322     -0.019633      0.002005
     -1.70990      1.11468      7.33945         0.046450     -0.060332     -0.040965
     -1.04168      1.89736      4.89520        -0.018313      0.017010      0.001736
     -0.78195      3.52107      6.96706         0.043529     -0.004273      0.000415
     -0.73743     -1.33741      7.78490         0.014832      0.000252     -0.009364
     -0.52701     -1.04545     11.90085        -0.001618     -0.010916      0.006518
     -4.54305      1.87888      9.65567        -0.384617     -0.256885      0.042676
      0.72217     -3.49601      7.70455        -0.030540     -0.023193      0.091380
      0.84427      5.57252      6.65955        -0.006093      0.013635      0.003094
      0.77323      1.09550      3.09746        -0.023367     -0.017484      0.130551
      0.88144     -1.86627      9.83194         0.007745      0.010428      0.000796
      0.88129      1.42123      6.67285        -0.005106     -0.017122     -0.124621
      1.47694     -4.92321      9.80589         0.015031     -0.015564      0.015647
      1.92774     -1.14664      7.53432         0.003378     -0.002686      0.043280
      1.92266     -0.59907      4.84213         0.062849      0.098687     -0.047980
     -2.09207      1.05053     12.23293        -0.012883     -0.048740      0.053111
     -5.85326     -1.32968      7.23992        -0.002511     -0.009879     -0.003267
     -1.74552      5.95795      7.16064         0.026306      0.023769     -0.095431
      3.38045      1.18605      3.41989         0.013481     -0.074934      0.238990
      3.69202      0.89403      6.59293         0.001973     -0.007383     -0.114410
      4.54051      3.38962      6.98995        -0.017464     -0.008677     -0.003734
     -4.60341     -1.83943      8.14729        -0.001163     -0.003242     -0.016789
     -1.87308     -0.25123      8.20110         0.004310     -0.038104     -0.008546
     -1.86694     -0.30520     11.36193         0.012816     -0.009586      0.000823
     -0.66021      5.02703      6.38108         0.054963     -0.051950     -0.064318
     -0.61039      1.96335      6.47281        -0.030367      0.007518     -0.016762
     -0.57338      1.97148      3.34291        -0.066526      0.026589      0.019013
      0.72808     -1.93912      8.22322        -0.037000     -0.042439      0.009381
      0.75579     -1.94216     11.43821        -0.009374     -0.005274     -0.008754
      0.88518     -4.99670      8.30524         0.013732     -0.029182      0.049943
      2.09037      0.23184      3.36818         0.013911      0.011585     -0.234175
      4.92991      1.87981      6.46388         0.011692      0.009360     -0.020957
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.88248180 eV

  ML energy  without entropy=     -319.88248180  ML energy(sigma->0) =     -319.88248180

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.44802626 E(eV): -.31988248E+03


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




--------------------------------------- Ionic step      286  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61522   -12.43404   -12.08940     1.13718    -0.47205    -0.25941
  in kB     -27.11238   -24.76026   -24.07396     2.26450    -0.94001    -0.51657
  external pressure =      -25.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.32 kB
  Total+kin.   -27.112     -24.760     -24.074       2.265      -0.940      -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)
 -----------------------------------------------------------------------------------
      2.12568      0.23198      6.53591         0.020556      0.050298      0.257948
      0.29532     -4.26171      4.73691        -0.195559     -0.287735     -0.205388
      1.35726     -2.02060      4.81512         0.278205      0.644134      0.040923
      0.31650     -1.96065      5.15535         0.064157      0.074787      0.010656
      1.44411     -2.38844      3.79293         0.019091      0.074943      0.037820
      1.96682     -2.59582      5.51283         0.042918      0.103806     -0.011829
     -5.02690     -1.76570      9.71652        -0.004327     -0.008385     -0.013863
     -4.20274     -3.38011      7.78980         0.007994     -0.007212      0.003196
     -3.33512     -0.87122      7.86927         0.016441     -0.036363     -0.017230
     -1.75006      0.12252      9.79142         0.054629     -0.078986     -0.003192
     -1.74480      1.34225      2.42576        -0.009364     -0.019554      0.002092
     -1.70985      1.11462      7.33941         0.046229     -0.060288     -0.040842
     -1.04170      1.89738      4.89520        -0.018785      0.017220      0.001726
     -0.78190      3.52107      6.96706         0.043530     -0.004269      0.000495
     -0.73741     -1.33741      7.78489         0.014816      0.000101     -0.009518
     -0.52701     -1.04546     11.90086        -0.001585     -0.010965      0.006594
     -4.54343      1.87862      9.65571        -0.383526     -0.256112      0.042694
      0.72214     -3.49604      7.70465        -0.030534     -0.023228      0.091039
      0.84427      5.57253      6.65955        -0.005959      0.013503      0.003005
      0.77321      1.09549      3.09759        -0.023628     -0.017178      0.129625
      0.88145     -1.86626      9.83195         0.007707      0.010457      0.000917
      0.88128      1.42121      6.67273        -0.005294     -0.016760     -0.123987
      1.47696     -4.92323      9.80591         0.015535     -0.015379      0.015664
      1.92774     -1.14664      7.53436         0.003401     -0.002779      0.043456
      1.92272     -0.59898      4.84208         0.065521      0.105198     -0.047172
     -2.09208      1.05048     12.23299        -0.012811     -0.048679      0.052941
     -5.85326     -1.32969      7.23991        -0.002512     -0.009870     -0.003296
     -1.74549      5.95797      7.16055         0.026089      0.023988     -0.095554
      3.38047      1.18597      3.42013         0.014116     -0.074191      0.237835
      3.69202      0.89402      6.59282         0.002364     -0.007201     -0.113658
      4.54050      3.38961      6.98995        -0.017420     -0.008595     -0.003714
     -4.60341     -1.83944      8.14728        -0.001153     -0.003400     -0.016934
     -1.87308     -0.25125      8.20110         0.004474     -0.038302     -0.008643
     -1.86693     -0.30520     11.36193         0.012831     -0.009721      0.000986
     -0.66018      5.02700      6.38104         0.054919     -0.051722     -0.064293
     -0.61041      1.96336      6.47281        -0.030061      0.007277     -0.017035
     -0.57342      1.97150      3.34292        -0.066199      0.026285      0.019061
      0.72806     -1.93915      8.22322        -0.036901     -0.042382      0.009727
      0.75579     -1.94217     11.43821        -0.009374     -0.005372     -0.008670
      0.88519     -4.99672      8.30527         0.013441     -0.029578      0.050277
      2.09038      0.23184      3.36805         0.014386      0.012978     -0.232882
      4.92991      1.87982      6.46387         0.011644      0.009231     -0.020978
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.88401424 eV

  ML energy  without entropy=     -319.88401424  ML energy(sigma->0) =     -319.88401424

      MLFF:  cpu time      0.0113: real time      0.0117
     LOOP+:  cpu time      0.0113: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.44960611 E(eV): -.31988401E+03


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




--------------------------------------- Ionic step      287  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60741   -12.41652   -12.07925     1.13868    -0.47301    -0.26005
  in kB     -27.09683   -24.72537   -24.05376     2.26749    -0.94191    -0.51784
  external pressure =      -25.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.29 kB
  Total+kin.   -27.097     -24.725     -24.054       2.268      -0.942      -0.518
  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)
 -----------------------------------------------------------------------------------
      2.12570      0.23201      6.53607         0.020815      0.050817      0.256487
      0.29506     -4.26210      4.73664        -0.196167     -0.285799     -0.205451
      1.35763     -2.01973      4.81518         0.274034      0.633522      0.040937
      0.31684     -1.96025      5.15541         0.063422      0.074815      0.010929
      1.44421     -2.38803      3.79313         0.019002      0.074496      0.037154
      1.96705     -2.59526      5.51276         0.043152      0.103090     -0.011390
     -5.02690     -1.76570      9.71651        -0.004275     -0.008500     -0.013997
     -4.20274     -3.38012      7.78980         0.007900     -0.007164      0.003108
     -3.33510     -0.87125      7.86925         0.016426     -0.036277     -0.017201
     -1.75001      0.12244      9.79141         0.054658     -0.078980     -0.003211
     -1.74481      1.34223      2.42576        -0.009406     -0.019474      0.002180
     -1.70980      1.11456      7.33937         0.046004     -0.060239     -0.040717
     -1.04172      1.89740      4.89520        -0.019260      0.017431      0.001716
     -0.78186      3.52106      6.96706         0.043529     -0.004263      0.000576
     -0.73740     -1.33741      7.78488         0.014799     -0.000054     -0.009673
     -0.52701     -1.04547     11.90086        -0.001553     -0.011014      0.006671
     -4.54382      1.87837      9.65575        -0.382426     -0.255335      0.042710
      0.72211     -3.49606      7.70474        -0.030526     -0.023262      0.090690
      0.84426      5.57255      6.65956        -0.005824      0.013367      0.002916
      0.77318      1.09547      3.09772        -0.023883     -0.016872      0.128683
      0.88146     -1.86625      9.83195         0.007669      0.010485      0.001038
      0.88128      1.42119      6.67261        -0.005480     -0.016396     -0.123341
      1.47697     -4.92324      9.80592         0.016044     -0.015192      0.015680
      1.92775     -1.14664      7.53440         0.003423     -0.002866      0.043624
      1.92278     -0.59888      4.84203         0.068143      0.111556     -0.046353
     -2.09210      1.05043     12.23304        -0.012738     -0.048614      0.052767
     -5.85326     -1.32970      7.23991        -0.002513     -0.009860     -0.003326
     -1.74547      5.95800      7.16045         0.025869      0.024213     -0.095663
      3.38048      1.18590      3.42037         0.014746     -0.073441      0.236657
      3.69202      0.89401      6.59270         0.002755     -0.007021     -0.112892
      4.54048      3.38960      6.98994        -0.017374     -0.008514     -0.003693
     -4.60341     -1.83944      8.14727        -0.001141     -0.003559     -0.017080
     -1.87307     -0.25127      8.20109         0.004639     -0.038499     -0.008740
     -1.86692     -0.30521     11.36193         0.012846     -0.009855      0.001150
     -0.66015      5.02697      6.38101         0.054868     -0.051487     -0.064262
     -0.61042      1.96336      6.47280        -0.029756      0.007036     -0.017306
     -0.57346      1.97151      3.34293        -0.065870      0.025980      0.019108
      0.72803     -1.93917      8.22323        -0.036796     -0.042323      0.010073
      0.75578     -1.94217     11.43820        -0.009374     -0.005469     -0.008583
      0.88519     -4.99674      8.30530         0.013158     -0.029968      0.050608
      2.09039      0.23185      3.36791         0.014864      0.014383     -0.231585
      4.92992      1.87982      6.46386         0.011600      0.009104     -0.020997
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.88553662 eV

  ML energy  without entropy=     -319.88553662  ML energy(sigma->0) =     -319.88553662

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.45118956 E(eV): -.31988554E+03


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




--------------------------------------- Ionic step      288  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59955   -12.39910   -12.06907     1.14017    -0.47401    -0.26068
  in kB     -27.08117   -24.69068   -24.03349     2.27045    -0.94390    -0.51910
  external pressure =      -25.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.27 kB
  Total+kin.   -27.081     -24.690     -24.033       2.271      -0.944      -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)
 -----------------------------------------------------------------------------------
      2.12571      0.23204      6.53622         0.021075      0.051338      0.255015
      0.29479     -4.26249      4.73636        -0.196771     -0.283858     -0.205504
      1.35801     -2.01886      4.81523         0.269906      0.623022      0.040953
      0.31719     -1.95984      5.15546         0.062689      0.074828      0.011199
      1.44431     -2.38763      3.79334         0.018909      0.074041      0.036495
      1.96728     -2.59470      5.51270         0.043373      0.102363     -0.010958
     -5.02690     -1.76571      9.71649        -0.004222     -0.008616     -0.014129
     -4.20273     -3.38012      7.78980         0.007804     -0.007117      0.003019
     -3.33509     -0.87129      7.86924         0.016409     -0.036189     -0.017171
     -1.74995      0.12236      9.79141         0.054684     -0.078970     -0.003230
     -1.74482      1.34221      2.42576        -0.009447     -0.019391      0.002269
     -1.70976      1.11449      7.33933         0.045774     -0.060185     -0.040589
     -1.04174      1.89741      4.89520        -0.019739      0.017642      0.001704
     -0.78182      3.52106      6.96706         0.043523     -0.004255      0.000657
     -0.73738     -1.33741      7.78487         0.014781     -0.000210     -0.009830
     -0.52701     -1.04548     11.90087        -0.001521     -0.011062      0.006749
     -4.54420      1.87811      9.65580        -0.381316     -0.254555      0.042725
      0.72208     -3.49608      7.70483        -0.030515     -0.023296      0.090332
      0.84426      5.57256      6.65956        -0.005688      0.013229      0.002825
      0.77316      1.09545      3.09785        -0.024132     -0.016566      0.127725
      0.88147     -1.86624      9.83195         0.007629      0.010513      0.001161
      0.88127      1.42118      6.67248        -0.005662     -0.016032     -0.122683
      1.47699     -4.92326      9.80594         0.016557     -0.015002      0.015696
      1.92775     -1.14665      7.53445         0.003445     -0.002949      0.043785
      1.92285     -0.59877      4.84198         0.070712      0.117760     -0.045524
     -2.09211      1.05039     12.23309        -0.012664     -0.048544      0.052589
     -5.85326     -1.32971      7.23991        -0.002514     -0.009849     -0.003357
     -1.74544      5.95802      7.16036         0.025646      0.024443     -0.095758
      3.38050      1.18582      3.42061         0.015372     -0.072683      0.235455
      3.69202      0.89401      6.59259         0.003144     -0.006841     -0.112113
      4.54046      3.38959      6.98994        -0.017326     -0.008432     -0.003672
     -4.60341     -1.83944      8.14726        -0.001129     -0.003718     -0.017228
     -1.87307     -0.25130      8.20109         0.004806     -0.038694     -0.008837
     -1.86691     -0.30522     11.36193         0.012861     -0.009989      0.001314
     -0.66011      5.02694      6.38097         0.054809     -0.051244     -0.064226
     -0.61044      1.96336      6.47279        -0.029453      0.006795     -0.017577
     -0.57349      1.97153      3.34294        -0.065537      0.025675      0.019152
      0.72801     -1.93919      8.22323        -0.036685     -0.042262      0.010419
      0.75578     -1.94217     11.43820        -0.009373     -0.005567     -0.008492
      0.88520     -4.99675      8.30533         0.012883     -0.030351      0.050935
      2.09040      0.23186      3.36778         0.015343      0.015799     -0.230284
      4.92993      1.87983      6.46384         0.011560      0.008980     -0.021012
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.88704914 eV

  ML energy  without entropy=     -319.88704914  ML energy(sigma->0) =     -319.88704914

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.45277665 E(eV): -.31988705E+03


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




--------------------------------------- Ionic step      289  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59163   -12.38179   -12.05886     1.14164    -0.47505    -0.26131
  in kB     -27.06539   -24.65621   -24.01315     2.27339    -0.94598    -0.52036
  external pressure =      -25.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.24 kB
  Total+kin.   -27.065     -24.656     -24.013       2.274      -0.946      -0.520
  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)
 -----------------------------------------------------------------------------------
      2.12572      0.23207      6.53638         0.021335      0.051861      0.253532
      0.29453     -4.26288      4.73608        -0.197371     -0.281911     -0.205548
      1.35838     -2.01800      4.81529         0.265822      0.612638      0.040972
      0.31753     -1.95943      5.15552         0.061958      0.074827      0.011466
      1.44442     -2.38722      3.79354         0.018810      0.073579      0.035843
      1.96752     -2.59414      5.51264         0.043581      0.101625     -0.010531
     -5.02691     -1.76572      9.71648        -0.004168     -0.008734     -0.014261
     -4.20272     -3.38013      7.78981         0.007707     -0.007072      0.002928
     -3.33507     -0.87133      7.86922         0.016391     -0.036099     -0.017140
     -1.74989      0.12228      9.79141         0.054707     -0.078955     -0.003248
     -1.74483      1.34219      2.42576        -0.009487     -0.019306      0.002360
     -1.70971      1.11443      7.33929         0.045541     -0.060125     -0.040459
     -1.04176      1.89743      4.89520        -0.020219      0.017855      0.001691
     -0.78177      3.52106      6.96706         0.043514     -0.004246      0.000738
     -0.73737     -1.33741      7.78486         0.014762     -0.000369     -0.009987
     -0.52701     -1.04549     11.90088        -0.001488     -0.011110      0.006828
     -4.54460      1.87785      9.65584        -0.380197     -0.253772      0.042737
      0.72205     -3.49611      7.70492        -0.030500     -0.023329      0.089968
      0.84425      5.57257      6.65956        -0.005551      0.013086      0.002733
      0.77313      1.09543      3.09798        -0.024376     -0.016260      0.126753
      0.88147     -1.86622      9.83195         0.007587      0.010541      0.001284
      0.88127      1.42116      6.67235        -0.005841     -0.015667     -0.122012
      1.47701     -4.92327      9.80595         0.017073     -0.014810      0.015710
      1.92775     -1.14665      7.53449         0.003466     -0.003027      0.043939
      1.92292     -0.59865      4.84194         0.073228      0.123806     -0.044687
     -2.09212      1.05034     12.23315        -0.012589     -0.048469      0.052406
     -5.85327     -1.32972      7.23990        -0.002514     -0.009838     -0.003387
     -1.74541      5.95805      7.16026         0.025422      0.024679     -0.095839
      3.38051      1.18575      3.42085         0.015993     -0.071918      0.234229
      3.69203      0.89400      6.59247         0.003533     -0.006662     -0.111320
      4.54044      3.38958      6.98994        -0.017277     -0.008351     -0.003651
     -4.60342     -1.83944      8.14725        -0.001116     -0.003877     -0.017377
     -1.87307     -0.25132      8.20108         0.004974     -0.038888     -0.008933
     -1.86691     -0.30522     11.36193         0.012875     -0.010123      0.001478
     -0.66008      5.02691      6.38093         0.054742     -0.050994     -0.064183
     -0.61046      1.96337      6.47278        -0.029150      0.006555     -0.017846
     -0.57353      1.97154      3.34295        -0.065202      0.025368      0.019195
      0.72799     -1.93922      8.22324        -0.036568     -0.042198      0.010765
      0.75577     -1.94217     11.43819        -0.009372     -0.005664     -0.008399
      0.88521     -4.99677      8.30536         0.012617     -0.030728      0.051258
      2.09041      0.23187      3.36764         0.015823      0.017225     -0.228979
      4.92993      1.87983      6.46383         0.011525      0.008857     -0.021025
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.88855202 eV

  ML energy  without entropy=     -319.88855202  ML energy(sigma->0) =     -319.88855202

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.45436739 E(eV): -.31988855E+03


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




--------------------------------------- Ionic step      290  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58364   -12.36460   -12.04861     1.14311    -0.47614    -0.26194
  in kB     -27.04950   -24.62198   -23.99275     2.27630    -0.94815    -0.52161
  external pressure =      -25.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.22 kB
  Total+kin.   -27.049     -24.622     -23.993       2.276      -0.948      -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)
 -----------------------------------------------------------------------------------
      2.12574      0.23210      6.53653         0.021596      0.052387      0.252038
      0.29425     -4.26327      4.73579        -0.197966     -0.279959     -0.205583
      1.35875     -2.01715      4.81534         0.261784      0.602373      0.040993
      0.31788     -1.95902      5.15559         0.061229      0.074812      0.011730
      1.44452     -2.38681      3.79374         0.018707      0.073111      0.035199
      1.96776     -2.59357      5.51258         0.043776      0.100876     -0.010112
     -5.02691     -1.76573      9.71646        -0.004113     -0.008853     -0.014391
     -4.20271     -3.38014      7.78981         0.007608     -0.007028      0.002835
     -3.33505     -0.87136      7.86920         0.016372     -0.036006     -0.017109
     -1.74984      0.12220      9.79140         0.054726     -0.078934     -0.003266
     -1.74484      1.34217      2.42577        -0.009527     -0.019219      0.002452
     -1.70966      1.11437      7.33925         0.045304     -0.060061     -0.040326
     -1.04178      1.89745      4.89520        -0.020703      0.018068      0.001677
     -0.78173      3.52105      6.96706         0.043501     -0.004236      0.000820
     -0.73735     -1.33741      7.78485         0.014742     -0.000530     -0.010146
     -0.52702     -1.04550     11.90088        -0.001456     -0.011159      0.006909
     -4.54499      1.87758      9.65588        -0.379068     -0.252986      0.042748
      0.72202     -3.49613      7.70502        -0.030483     -0.023361      0.089595
      0.84424      5.57259      6.65957        -0.005412      0.012941      0.002639
      0.77311      1.09542      3.09812        -0.024613     -0.015954      0.125765
      0.88148     -1.86621      9.83195         0.007544      0.010567      0.001409
      0.88126      1.42114      6.67223        -0.006015     -0.015302     -0.121329
      1.47702     -4.92329      9.80597         0.017592     -0.014614      0.015724
      1.92776     -1.14665      7.53454         0.003486     -0.003099      0.044085
      1.92300     -0.59853      4.84189         0.075690      0.129690     -0.043841
     -2.09214      1.05028     12.23320        -0.012512     -0.048390      0.052219
     -5.85327     -1.32973      7.23990        -0.002513     -0.009826     -0.003418
     -1.74539      5.95807      7.16016         0.025195      0.024921     -0.095906
      3.38053      1.18567      3.42110         0.016609     -0.071146      0.232979
      3.69203      0.89399      6.59236         0.003920     -0.006484     -0.110514
      4.54042      3.38957      6.98993        -0.017226     -0.008271     -0.003630
     -4.60342     -1.83944      8.14724        -0.001102     -0.004037     -0.017526
     -1.87307     -0.25134      8.20108         0.005143     -0.039080     -0.009030
     -1.86690     -0.30523     11.36193         0.012890     -0.010256      0.001642
     -0.66005      5.02688      6.38089         0.054668     -0.050736     -0.064133
     -0.61048      1.96337      6.47277        -0.028849      0.006315     -0.018113
     -0.57357      1.97156      3.34296        -0.064865      0.025062      0.019236
      0.72797     -1.93924      8.22325        -0.036446     -0.042132      0.011109
      0.75576     -1.94218     11.43819        -0.009370     -0.005761     -0.008302
      0.88522     -4.99679      8.30539         0.012361     -0.031097      0.051577
      2.09042      0.23188      3.36751         0.016305      0.018660     -0.227669
      4.92994      1.87984      6.46382         0.011495      0.008737     -0.021034
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.89004548 eV

  ML energy  without entropy=     -319.89004548  ML energy(sigma->0) =     -319.89004548

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.45596180 E(eV): -.31989005E+03


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




--------------------------------------- Ionic step      291  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.57561   -12.34753   -12.03834     1.14456    -0.47727    -0.26257
  in kB     -27.03350   -24.58799   -23.97229     2.27919    -0.95040    -0.52286
  external pressure =      -25.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.20 kB
  Total+kin.   -27.033     -24.588     -23.972       2.279      -0.950      -0.523
  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)
 -----------------------------------------------------------------------------------
      2.12575      0.23213      6.53669         0.021857      0.052914      0.250534
      0.29398     -4.26366      4.73551        -0.198557     -0.278003     -0.205608
      1.35912     -2.01630      4.81540         0.257792      0.592232      0.041016
      0.31822     -1.95860      5.15565         0.060503      0.074781      0.011990
      1.44463     -2.38640      3.79394         0.018598      0.072636      0.034562
      1.96801     -2.59301      5.51252         0.043958      0.100117     -0.009699
     -5.02692     -1.76574      9.71645        -0.004058     -0.008974     -0.014520
     -4.20270     -3.38015      7.78981         0.007508     -0.006986      0.002742
     -3.33503     -0.87140      7.86918         0.016352     -0.035911     -0.017076
     -1.74978      0.12211      9.79140         0.054741     -0.078909     -0.003284
     -1.74485      1.34215      2.42577        -0.009566     -0.019130      0.002545
     -1.70962      1.11431      7.33920         0.045062     -0.059991     -0.040191
     -1.04180      1.89747      4.89521        -0.021189      0.018282      0.001663
     -0.78168      3.52105      6.96706         0.043485     -0.004224      0.000901
     -0.73734     -1.33741      7.78484         0.014721     -0.000694     -0.010306
     -0.52702     -1.04551     11.90089        -0.001423     -0.011207      0.006991
     -4.54539      1.87732      9.65593        -0.377931     -0.252197      0.042757
      0.72198     -3.49616      7.70511        -0.030462     -0.023393      0.089216
      0.84424      5.57260      6.65957        -0.005273      0.012792      0.002545
      0.77308      1.09540      3.09825        -0.024844     -0.015648      0.124762
      0.88149     -1.86620      9.83195         0.007499      0.010593      0.001535
      0.88125      1.42113      6.67210        -0.006186     -0.014936     -0.120634
      1.47704     -4.92330      9.80599         0.018115     -0.014417      0.015737
      1.92776     -1.14666      7.53458         0.003505     -0.003167      0.044223
      1.92307     -0.59839      4.84184         0.078095      0.135409     -0.042988
     -2.09215      1.05023     12.23326        -0.012433     -0.048307      0.052028
     -5.85327     -1.32974      7.23990        -0.002513     -0.009813     -0.003449
     -1.74536      5.95810      7.16006         0.024967      0.025169     -0.095959
      3.38054      1.18560      3.42134         0.017218     -0.070367      0.231706
      3.69203      0.89399      6.59224         0.004306     -0.006307     -0.109695
      4.54041      3.38956      6.98993        -0.017174     -0.008191     -0.003608
     -4.60342     -1.83945      8.14723        -0.001088     -0.004197     -0.017677
     -1.87306     -0.25136      8.20107         0.005314     -0.039271     -0.009127
     -1.86689     -0.30523     11.36193         0.012904     -0.010389      0.001806
     -0.66002      5.02685      6.38085         0.054585     -0.050471     -0.064078
     -0.61049      1.96338      6.47275        -0.028550      0.006075     -0.018378
     -0.57361      1.97157      3.34298        -0.064525      0.024755      0.019275
      0.72795     -1.93927      8.22325        -0.036317     -0.042064      0.011453
      0.75576     -1.94218     11.43818        -0.009368     -0.005857     -0.008202
      0.88522     -4.99681      8.30542         0.012114     -0.031460      0.051891
      2.09043      0.23189      3.36737         0.016788      0.020104     -0.226356
      4.92995      1.87985      6.46381         0.011470      0.008620     -0.021041
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.89152972 eV

  ML energy  without entropy=     -319.89152972  ML energy(sigma->0) =     -319.89152972

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

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.45755993 E(eV): -.31989153E+03


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




--------------------------------------- Ionic step      292  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56752   -12.33059   -12.02805     1.14600    -0.47845    -0.26319
  in kB     -27.01739   -24.55426   -23.95179     2.28205    -0.95275    -0.52410
  external pressure =      -25.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.17 kB
  Total+kin.   -27.017     -24.554     -23.952       2.282      -0.953      -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)
 -----------------------------------------------------------------------------------
      2.12576      0.23217      6.53685         0.022118      0.053442      0.249020
      0.29370     -4.26405      4.73522        -0.199144     -0.276043     -0.205624
      1.35949     -2.01545      4.81546         0.253849      0.582219      0.041042
      0.31857     -1.95818      5.15572         0.059781      0.074737      0.012247
      1.44473     -2.38599      3.79414         0.018485      0.072156      0.033934
      1.96825     -2.59244      5.51246         0.044127      0.099349     -0.009293
     -5.02692     -1.76575      9.71643        -0.004001     -0.009096     -0.014647
     -4.20269     -3.38015      7.78981         0.007406     -0.006945      0.002646
     -3.33502     -0.87144      7.86917         0.016330     -0.035813     -0.017042
     -1.74972      0.12203      9.79140         0.054753     -0.078878     -0.003302
     -1.74486      1.34213      2.42577        -0.009604     -0.019039      0.002640
     -1.70957      1.11424      7.33916         0.044817     -0.059916     -0.040053
     -1.04182      1.89749      4.89521        -0.021676      0.018496      0.001647
     -0.78163      3.52104      6.96706         0.043464     -0.004211      0.000983
     -0.73732     -1.33741      7.78483         0.014698     -0.000860     -0.010468
     -0.52702     -1.04553     11.90090        -0.001391     -0.011255      0.007074
     -4.54579      1.87705      9.65597        -0.376785     -0.251405      0.042764
      0.72195     -3.49618      7.70520        -0.030438     -0.023424      0.088829
      0.84423      5.57261      6.65957        -0.005133      0.012640      0.002449
      0.77306      1.09538      3.09838        -0.025068     -0.015343      0.123745
      0.88150     -1.86619      9.83195         0.007453      0.010619      0.001661
      0.88125      1.42111      6.67197        -0.006353     -0.014570     -0.119928
      1.47706     -4.92332      9.80600         0.018641     -0.014217      0.015749
      1.92776     -1.14666      7.53463         0.003523     -0.003228      0.044353
      1.92316     -0.59825      4.84180         0.080443      0.140960     -0.042127
     -2.09216      1.05018     12.23331        -0.012354     -0.048219      0.051832
     -5.85327     -1.32975      7.23989        -0.002511     -0.009799     -0.003481
     -1.74533      5.95813      7.15996         0.024737      0.025422     -0.095997
      3.38056      1.18552      3.42159         0.017822     -0.069581      0.230409
      3.69204      0.89398      6.59212         0.004691     -0.006132     -0.108863
      4.54039      3.38955      6.98992        -0.017120     -0.008111     -0.003585
     -4.60342     -1.83945      8.14722        -0.001072     -0.004358     -0.017830
     -1.87306     -0.25139      8.20107         0.005485     -0.039461     -0.009223
     -1.86688     -0.30524     11.36194         0.012919     -0.010521      0.001969
     -0.65998      5.02682      6.38082         0.054494     -0.050199     -0.064016
     -0.61051      1.96338      6.47274        -0.028253      0.005837     -0.018641
     -0.57365      1.97159      3.34299        -0.064183      0.024447      0.019312
      0.72793     -1.93929      8.22326        -0.036182     -0.041993      0.011796
      0.75575     -1.94218     11.43818        -0.009365     -0.005953     -0.008098
      0.88523     -4.99683      8.30545         0.011877     -0.031814      0.052201
      2.09044      0.23190      3.36723         0.017272      0.021555     -0.225038
      4.92995      1.87985      6.46379         0.011449      0.008505     -0.021044
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.89300497 eV

  ML energy  without entropy=     -319.89300497  ML energy(sigma->0) =     -319.89300497

      MLFF:  cpu time      0.0101: real time      0.0138
     LOOP+:  cpu time      0.0101: real time      0.0138

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.45916177 E(eV): -.31989300E+03


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




--------------------------------------- Ionic step      293  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.55938   -12.31379   -12.01773     1.14742    -0.47967    -0.26381
  in kB     -27.00118   -24.52079   -23.93125     2.28489    -0.95518    -0.52533
  external pressure =      -25.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.15 kB
  Total+kin.   -27.001     -24.521     -23.931       2.285      -0.955      -0.525
  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)
 -----------------------------------------------------------------------------------
      2.12578      0.23220      6.53701         0.022379      0.053971      0.247497
     -3.68115      2.61945      9.63618        -0.199725     -0.274080     -0.205631
      1.35985     -2.01462      4.81552         0.249956      0.572336      0.041069
      0.31891     -1.95775      5.15579         0.059063      0.074678      0.012500
      1.44484     -2.38558      3.79433         0.018367      0.071669      0.033315
      1.96850     -2.59187      5.51241         0.044282      0.098571     -0.008895
     -5.02693     -1.76576      9.71642        -0.003944     -0.009220     -0.014773
     -4.20269     -3.38016      7.78982         0.007304     -0.006906      0.002549
     -3.33500     -0.87148      7.86915         0.016307     -0.035714     -0.017007
     -1.74966      0.12194      9.79139         0.054761     -0.078843     -0.003319
     -1.74487      1.34211      2.42577        -0.009642     -0.018945      0.002736
     -1.70952      1.11418      7.33912         0.044568     -0.059835     -0.039913
     -1.04184      1.89751      4.89521        -0.022166      0.018711      0.001630
     -0.78159      3.52104      6.96706         0.043440     -0.004197      0.001065
     -0.73730     -1.33741      7.78482         0.014675     -0.001028     -0.010630
     -0.52702     -1.04554     11.90091        -0.001359     -0.011302      0.007158
     -4.54619      1.87678      9.65602        -0.375631     -0.250610      0.042769
      0.72192     -3.49620      7.70530        -0.030411     -0.023454      0.088435
      0.84423      5.57263      6.65957        -0.004993      0.012485      0.002352
      0.77303      1.09537      3.09851        -0.025286     -0.015038      0.122713
      0.88151     -1.86618      9.83195         0.007406      0.010644      0.001788
      0.88124      1.42110      6.67184        -0.006516     -0.014203     -0.119209
      1.47708     -4.92333      9.80602         0.019170     -0.014015      0.015760
      1.92777     -1.14666      7.53468         0.003540     -0.003284      0.044476
      1.92324     -0.59811      4.84175         0.082733      0.146340     -0.041260
     -2.09218      1.05013     12.23337        -0.012274     -0.048126      0.051632
     -5.85328     -1.32976      7.23989        -0.002509     -0.009785     -0.003513
     -1.74531      5.95815      7.15985         0.024506      0.025681     -0.096020
      3.38058      1.18545      3.42183         0.018418     -0.068789      0.229090
      3.69204      0.89397      6.59201         0.005074     -0.005957     -0.108018
      4.54037      3.38955      6.98992        -0.017064     -0.008032     -0.003563
     -4.60342     -1.83945      8.14721        -0.001056     -0.004518     -0.017983
     -1.87306     -0.25141      8.20106         0.005658     -0.039649     -0.009320
     -1.86688     -0.30525     11.36194         0.012934     -0.010653      0.002133
     -0.65995      5.02679      6.38078         0.054395     -0.049919     -0.063948
     -0.61053      1.96338      6.47273        -0.027958      0.005600     -0.018903
     -0.57369      1.97160      3.34300        -0.063840      0.024140      0.019347
      0.72790     -1.93932      8.22327        -0.036041     -0.041920      0.012137
      0.75575     -1.94219     11.43817        -0.009361     -0.006049     -0.007992
      0.88524     -4.99685      8.30548         0.011651     -0.032160      0.052506
      2.09045      0.23191      3.36710         0.017755      0.023012     -0.223716
      4.92996      1.87986      6.46378         0.011434      0.008393     -0.021044
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.89447142 eV

  ML energy  without entropy=     -319.89447142  ML energy(sigma->0) =     -319.89447142

      MLFF:  cpu time      0.0105: real time      0.0126
     LOOP+:  cpu time      0.0105: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.46076737 E(eV): -.31989447E+03


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




--------------------------------------- Ionic step      294  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.55119   -12.29712   -12.00739     1.14883    -0.48094    -0.26442
  in kB     -26.98487   -24.48761   -23.91067     2.28769    -0.95770    -0.52655
  external pressure =      -25.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.13 kB
  Total+kin.   -26.985     -24.487     -23.911       2.288      -0.958      -0.527
  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)
 -----------------------------------------------------------------------------------
      2.12579      0.23223      6.53717         0.022640      0.054500      0.245965
     -3.68144      2.61905      9.63588        -0.200302     -0.272114     -0.205628
      1.36021     -2.01378      4.81558         0.246113      0.562586      0.041099
      0.31925     -1.95732      5.15586         0.058349      0.074606      0.012749
      1.44494     -2.38516      3.79453         0.018244      0.071178      0.032705
      1.96876     -2.59130      5.51236         0.044423      0.097784     -0.008504
     -5.02693     -1.76577      9.71640        -0.003886     -0.009345     -0.014897
     -4.20268     -3.38017      7.78982         0.007199     -0.006869      0.002451
     -3.33498     -0.87152      7.86913         0.016283     -0.035611     -0.016971
     -1.74960      0.12186      9.79139         0.054765     -0.078802     -0.003336
     -1.74488      1.34209      2.42578        -0.009678     -0.018850      0.002833
     -1.70947      1.11411      7.33908         0.044315     -0.059749     -0.039771
     -1.04187      1.89753      4.89521        -0.022658      0.018927      0.001612
     -0.78154      3.52103      6.96706         0.043412     -0.004180      0.001146
     -0.73729     -1.33742      7.78481         0.014650     -0.001199     -0.010794
     -0.52702     -1.04555     11.90091        -0.001327     -0.011350      0.007243
     -4.54660      1.87651      9.65607        -0.374468     -0.249814      0.042772
      0.72189     -3.49623      7.70540        -0.030381     -0.023484      0.088033
      0.84422      5.57264      6.65958        -0.004852      0.012326      0.002254
      0.77300      1.09535      3.09865        -0.025496     -0.014734      0.121668
      0.88151     -1.86617      9.83196         0.007357      0.010668      0.001916
      0.88123      1.42108      6.67171        -0.006674     -0.013836     -0.118480
      1.47710     -4.92335      9.80604         0.019701     -0.013811      0.015770
      1.92777     -1.14667      7.53473         0.003557     -0.003334      0.044591
      1.92333     -0.59795      4.84170         0.084964      0.151548     -0.040387
     -2.09219      1.05008     12.23342        -0.012192     -0.048029      0.051428
     -5.85328     -1.32977      7.23988        -0.002507     -0.009770     -0.003545
     -1.74528      5.95818      7.15975         0.024274      0.025945     -0.096029
      3.38060      1.18537      3.42208         0.019008     -0.067991      0.227749
      3.69205      0.89397      6.59189         0.005455     -0.005784     -0.107161
      4.54035      3.38954      6.98992        -0.017006     -0.007954     -0.003540
     -4.60342     -1.83945      8.14720        -0.001039     -0.004679     -0.018137
     -1.87305     -0.25144      8.20106         0.005832     -0.039836     -0.009416
     -1.86687     -0.30525     11.36194         0.012948     -0.010784      0.002296
     -0.65992      5.02676      6.38074         0.054288     -0.049632     -0.063873
     -0.61054      1.96339      6.47272        -0.027666      0.005364     -0.019161
     -0.57373      1.97162      3.34301        -0.063495      0.023833      0.019380
      0.72788     -1.93935      8.22327        -0.035894     -0.041844      0.012476
      0.75574     -1.94219     11.43817        -0.009357     -0.006144     -0.007882
      0.88525     -4.99687      8.30551         0.011436     -0.032498      0.052806
      2.09046      0.23193      3.36696         0.018239      0.024475     -0.222391
      4.92997      1.87986      6.46377         0.011425      0.008284     -0.021041
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.89592928 eV

  ML energy  without entropy=     -319.89592928  ML energy(sigma->0) =     -319.89592928

      MLFF:  cpu time      0.0104: real time      0.0131
     LOOP+:  cpu time      0.0104: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.46237672 E(eV): -.31989593E+03


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




--------------------------------------- Ionic step      295  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.54294   -12.28060   -11.99704     1.15022    -0.48224    -0.26503
  in kB     -26.96845   -24.45471   -23.89006     2.29046    -0.96031    -0.52777
  external pressure =      -25.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.10 kB
  Total+kin.   -26.968     -24.454     -23.890       2.291      -0.960      -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)
 -----------------------------------------------------------------------------------
      2.12580      0.23227      6.53733         0.022900      0.055029      0.244424
     -3.68173      2.61865      9.63558        -0.200873     -0.270145     -0.205616
      1.36058     -2.01295      4.81564         0.242322      0.552973      0.041131
      0.31960     -1.95689      5.15593         0.057640      0.074519      0.012994
      1.44505     -2.38475      3.79472         0.018117      0.070682      0.032105
      1.96902     -2.59073      5.51231         0.044551      0.096988     -0.008121
     -5.02693     -1.76578      9.71639        -0.003827     -0.009471     -0.015019
     -4.20267     -3.38018      7.78982         0.007094     -0.006834      0.002351
     -3.33496     -0.87156      7.86911         0.016257     -0.035507     -0.016933
     -1.74954      0.12177      9.79139         0.054766     -0.078756     -0.003352
     -1.74489      1.34207      2.42578        -0.009714     -0.018753      0.002932
     -1.70942      1.11405      7.33903         0.044059     -0.059658     -0.039627
     -1.04189      1.89755      4.89521        -0.023151      0.019143      0.001593
     -0.78149      3.52103      6.96706         0.043380     -0.004163      0.001228
     -0.73727     -1.33742      7.78480         0.014625     -0.001372     -0.010958
     -0.52702     -1.04556     11.90092        -0.001294     -0.011397      0.007329
     -4.54701      1.87623      9.65611        -0.373298     -0.249015      0.042773
      0.72185     -3.49626      7.70549        -0.030348     -0.023512      0.087625
      0.84422      5.57265      6.65958        -0.004710      0.012165      0.002155
      0.77297      1.09533      3.09878        -0.025700     -0.014430      0.120609
      0.88152     -1.86616      9.83196         0.007307      0.010691      0.002045
      0.88123      1.42106      6.67158        -0.006828     -0.013469     -0.117740
      1.47712     -4.92336      9.80605         0.020235     -0.013604      0.015780
      1.92778     -1.14667      7.53477         0.003572     -0.003378      0.044697
      1.92342     -0.59779      4.84166         0.087134      0.156582     -0.039509
     -2.09220      1.05003     12.23348        -0.012109     -0.047927      0.051220
     -5.85328     -1.32978      7.23988        -0.002504     -0.009754     -0.003578
     -1.74525      5.95821      7.15965         0.024040      0.026216     -0.096024
      3.38062      1.18530      3.42233         0.019590     -0.067186      0.226386
      3.69205      0.89396      6.59177         0.005834     -0.005612     -0.106292
      4.54033      3.38953      6.98991        -0.016947     -0.007876     -0.003517
     -4.60342     -1.83946      8.14719        -0.001021     -0.004840     -0.018292
     -1.87305     -0.25146      8.20105         0.006007     -0.040020     -0.009512
     -1.86686     -0.30526     11.36194         0.012963     -0.010915      0.002459
     -0.65988      5.02672      6.38070         0.054172     -0.049337     -0.063791
     -0.61056      1.96339      6.47271        -0.027376      0.005129     -0.019418
     -0.57377      1.97163      3.34302        -0.063149      0.023527      0.019411
      0.72786     -1.93937      8.22328        -0.035741     -0.041766      0.012814
      0.75574     -1.94220     11.43816        -0.009353     -0.006238     -0.007769
      0.88525     -4.99689      8.30555         0.011232     -0.032827      0.053101
      2.09047      0.23194      3.36682         0.018723      0.025943     -0.221061
      4.92997      1.87987      6.46375         0.011420      0.008178     -0.021035
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.89737876 eV

  ML energy  without entropy=     -319.89737876  ML energy(sigma->0) =     -319.89737876

      MLFF:  cpu time      0.0102: real time      0.0128
     LOOP+:  cpu time      0.0102: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.46398987 E(eV): -.31989738E+03


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




--------------------------------------- Ionic step      296  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.53465   -12.26423   -11.98668     1.15159    -0.48359    -0.26564
  in kB     -26.95193   -24.42210   -23.86943     2.29320    -0.96299    -0.52897
  external pressure =      -25.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.08 kB
  Total+kin.   -26.952     -24.422     -23.869       2.293      -0.963      -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)
 -----------------------------------------------------------------------------------
      2.12582      0.23230      6.53749         0.023161      0.055557      0.242876
     -3.68202      2.61825      9.63528        -0.201439     -0.268174     -0.205594
      1.36094     -2.01213      4.81570         0.238583      0.543498      0.041165
      0.31994     -1.95645      5.15601         0.056936      0.074418      0.013236
      1.44516     -2.38433      3.79491         0.017985      0.070181      0.031514
      1.96928     -2.59015      5.51226         0.044665      0.096185     -0.007745
     -5.02694     -1.76579      9.71637        -0.003767     -0.009599     -0.015140
     -4.20266     -3.38018      7.78983         0.006987     -0.006800      0.002249
     -3.33495     -0.87159      7.86909         0.016230     -0.035400     -0.016895
     -1.74948      0.12169      9.79138         0.054764     -0.078704     -0.003369
     -1.74490      1.34205      2.42578        -0.009749     -0.018655      0.003032
     -1.70937      1.11398      7.33899         0.043799     -0.059561     -0.039480
     -1.04192      1.89757      4.89521        -0.023645      0.019358      0.001573
     -0.78145      3.52102      6.96706         0.043345     -0.004144      0.001309
     -0.73726     -1.33742      7.78479         0.014598     -0.001548     -0.011124
     -0.52702     -1.04558     11.90093        -0.001263     -0.011444      0.007417
     -4.54742      1.87596      9.65616        -0.372120     -0.248214      0.042773
      0.72182     -3.49628      7.70559        -0.030311     -0.023540      0.087210
      0.84421      5.57267      6.65958        -0.004567      0.012000      0.002055
      0.77295      1.09532      3.09892        -0.025895     -0.014127      0.119537
      0.88153     -1.86615      9.83196         0.007255      0.010714      0.002174
      0.88122      1.42105      6.67145        -0.006977     -0.013102     -0.116988
      1.47714     -4.92338      9.80607         0.020771     -0.013396      0.015789
      1.92778     -1.14667      7.53482         0.003586     -0.003416      0.044796
      1.92351     -0.59762      4.84162         0.089244      0.161439     -0.038627
     -2.09222      1.04997     12.23354        -0.012025     -0.047821      0.051007
     -5.85328     -1.32980      7.23988        -0.002500     -0.009737     -0.003611
     -1.74523      5.95824      7.15954         0.023806      0.026492     -0.096003
      3.38064      1.18522      3.42258         0.020165     -0.066376      0.225000
      3.69206      0.89395      6.59165         0.006211     -0.005442     -0.105411
      4.54031      3.38952      6.98991        -0.016887     -0.007800     -0.003493
     -4.60342     -1.83946      8.14718        -0.001002     -0.005001     -0.018447
     -1.87305     -0.25149      8.20104         0.006183     -0.040203     -0.009607
     -1.86685     -0.30527     11.36194         0.012978     -0.011045      0.002621
     -0.65985      5.02669      6.38066         0.054048     -0.049035     -0.063703
     -0.61058      1.96339      6.47270        -0.027089      0.004896     -0.019671
     -0.57381      1.97165      3.34304        -0.062802      0.023221      0.019440
      0.72784     -1.93940      8.22329        -0.035581     -0.041686      0.013150
      0.75573     -1.94220     11.43816        -0.009348     -0.006332     -0.007652
      0.88526     -4.99691      8.30558         0.011041     -0.033147      0.053391
      2.09048      0.23196      3.36668         0.019206      0.027413     -0.219727
      4.92998      1.87987      6.46374         0.011421      0.008075     -0.021025
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.89882005 eV

  ML energy  without entropy=     -319.89882005  ML energy(sigma->0) =     -319.89882005

      MLFF:  cpu time      0.0100: real time      0.0292
     LOOP+:  cpu time      0.0100: real time      0.0292

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.46560681 E(eV): -.31989882E+03


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




--------------------------------------- Ionic step      297  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.52630   -12.24801   -11.97631     1.15295    -0.48499    -0.26624
  in kB     -26.93531   -24.38981   -23.84878     2.29591    -0.96576    -0.53016
  external pressure =      -25.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.06 kB
  Total+kin.   -26.935     -24.390     -23.849       2.296      -0.966      -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)
 -----------------------------------------------------------------------------------
      2.12583      0.23234      6.53765         0.023420      0.056085      0.241320
     -3.68232      2.61785      9.63497        -0.202000     -0.266201     -0.205563
      1.36129     -2.01131      4.81576         0.234898      0.534165      0.041201
      0.32028     -1.95601      5.15609         0.056237      0.074304      0.013473
      1.44526     -2.38391      3.79510         0.017848      0.069676      0.030932
      1.96954     -2.58958      5.51221         0.044765      0.095374     -0.007378
     -5.02694     -1.76580      9.71635        -0.003707     -0.009728     -0.015258
     -4.20266     -3.38019      7.78983         0.006879     -0.006768      0.002146
     -3.33493     -0.87163      7.86907         0.016202     -0.035290     -0.016856
     -1.74942      0.12160      9.79138         0.054757     -0.078648     -0.003384
     -1.74491      1.34203      2.42579        -0.009782     -0.018554      0.003133
     -1.70932      1.11392      7.33894         0.043535     -0.059459     -0.039331
     -1.04194      1.89759      4.89522        -0.024140      0.019574      0.001552
     -0.78140      3.52102      6.96707         0.043305     -0.004123      0.001390
     -0.73724     -1.33742      7.78477         0.014571     -0.001725     -0.011291
     -0.52703     -1.04559     11.90094        -0.001231     -0.011491      0.007506
     -4.54784      1.87568      9.65621        -0.370935     -0.247412      0.042770
      0.72179     -3.49631      7.70569        -0.030271     -0.023567      0.086789
      0.84421      5.57268      6.65958        -0.004425      0.011832      0.001954
      0.77292      1.09530      3.09905        -0.026084     -0.013825      0.118452
      0.88154     -1.86613      9.83196         0.007201      0.010736      0.002303
      0.88121      1.42103      6.67132        -0.007122     -0.012736     -0.116226
      1.47717     -4.92339      9.80609         0.021310     -0.013186      0.015797
      1.92778     -1.14668      7.53487         0.003600     -0.003448      0.044887
      1.92361     -0.59744      4.84157         0.091292      0.166119     -0.037741
     -2.09223      1.04992     12.23359        -0.011940     -0.047710      0.050791
     -5.85329     -1.32981      7.23987        -0.002496     -0.009720     -0.003644
     -1.74520      5.95827      7.15943         0.023572      0.026773     -0.095968
      3.38066      1.18515      3.42284         0.020731     -0.065561      0.223594
      3.69207      0.89395      6.59154         0.006586     -0.005273     -0.104518
      4.54030      3.38951      6.98990        -0.016825     -0.007724     -0.003470
     -4.60342     -1.83946      8.14717        -0.000982     -0.005162     -0.018604
     -1.87304     -0.25151      8.20104         0.006360     -0.040385     -0.009703
     -1.86684     -0.30527     11.36194         0.012993     -0.011175      0.002782
     -0.65981      5.02666      6.38062         0.053915     -0.048726     -0.063608
     -0.61060      1.96340      6.47268        -0.026806      0.004665     -0.019922
     -0.57385      1.97166      3.34305        -0.062454      0.022916      0.019466
      0.72781     -1.93942      8.22330        -0.035415     -0.041604      0.013483
      0.75572     -1.94220     11.43815        -0.009342     -0.006425     -0.007532
      0.88527     -4.99693      8.30561         0.010862     -0.033457      0.053675
      2.09049      0.23197      3.36654         0.019689      0.028886     -0.218390
      4.92999      1.87988      6.46373         0.011428      0.007975     -0.021011
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.90025335 eV

  ML energy  without entropy=     -319.90025335  ML energy(sigma->0) =     -319.90025335

      MLFF:  cpu time      0.0099: real time      0.0209
     LOOP+:  cpu time      0.0099: real time      0.0209

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.46722756 E(eV): -.31990025E+03


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




--------------------------------------- Ionic step      298  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.51791   -12.23195   -11.96594     1.15430    -0.48642    -0.26683
  in kB     -26.91860   -24.35783   -23.82812     2.29859    -0.96862    -0.53134
  external pressure =      -25.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.03 kB
  Total+kin.   -26.918     -24.358     -23.828       2.299      -0.969      -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)
 -----------------------------------------------------------------------------------
      2.12585      0.23238      6.53781         0.023679      0.056610      0.239757
     -3.68262      2.61745      9.63467        -0.202555     -0.264227     -0.205522
      1.36165     -2.01050      4.81582         0.231267      0.524976      0.041240
      0.32062     -1.95556      5.15617         0.055544      0.074176      0.013707
      1.44537     -2.38349      3.79529         0.017707      0.069167      0.030362
      1.96981     -2.58900      5.51216         0.044851      0.094555     -0.007019
     -5.02695     -1.76581      9.71634        -0.003645     -0.009859     -0.015375
     -4.20265     -3.38020      7.78983         0.006770     -0.006737      0.002042
     -3.33491     -0.87167      7.86905         0.016172     -0.035179     -0.016815
     -1.74936      0.12151      9.79137         0.054747     -0.078587     -0.003400
     -1.74492      1.34201      2.42579        -0.009815     -0.018452      0.003236
     -1.70928      1.11385      7.33890         0.043269     -0.059352     -0.039181
     -1.04197      1.89761      4.89522        -0.024636      0.019790      0.001529
     -0.78135      3.52102      6.96707         0.043262     -0.004101      0.001471
     -0.73722     -1.33742      7.78476         0.014542     -0.001905     -0.011458
     -0.52703     -1.04560     11.90095        -0.001199     -0.011537      0.007596
     -4.54826      1.87540      9.65626        -0.369742     -0.246608      0.042766
      0.72175     -3.49633      7.70579        -0.030228     -0.023592      0.086361
      0.84420      5.57269      6.65959        -0.004281      0.011661      0.001852
      0.77289      1.09529      3.09918        -0.026264     -0.013524      0.117355
      0.88155     -1.86612      9.83197         0.007146      0.010757      0.002433
      0.88120      1.42102      6.67119        -0.007262     -0.012369     -0.115454
      1.47719     -4.92341      9.80611         0.021850     -0.012973      0.015804
      1.92779     -1.14668      7.53492         0.003612     -0.003473      0.044970
      1.92371     -0.59726      4.84153         0.093278      0.170619     -0.036852
     -2.09224      1.04987     12.23365        -0.011854     -0.047595      0.050570
     -5.85329     -1.32982      7.23987        -0.002491     -0.009702     -0.003677
     -1.74517      5.95830      7.15932         0.023337      0.027060     -0.095918
      3.38069      1.18507      3.42309         0.021289     -0.064741      0.222166
      3.69207      0.89394      6.59142         0.006958     -0.005106     -0.103614
      4.54028      3.38950      6.98990        -0.016761     -0.007649     -0.003446
     -4.60342     -1.83947      8.14715        -0.000961     -0.005323     -0.018761
     -1.87304     -0.25154      8.20103         0.006538     -0.040564     -0.009797
     -1.86683     -0.30528     11.36194         0.013008     -0.011304      0.002943
     -0.65978      5.02663      6.38058         0.053773     -0.048410     -0.063506
     -0.61061      1.96340      6.47267        -0.026526      0.004436     -0.020169
     -0.57389      1.97168      3.34306        -0.062106      0.022612      0.019490
      0.72779     -1.93945      8.22331        -0.035242     -0.041519      0.013814
      0.75572     -1.94221     11.43815        -0.009336     -0.006517     -0.007409
      0.88528     -4.99695      8.30565         0.010696     -0.033757      0.053953
      2.09050      0.23199      3.36640         0.020170      0.030361     -0.217048
      4.93000      1.87988      6.46371         0.011441      0.007879     -0.020995
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.90167885 eV

  ML energy  without entropy=     -319.90167885  ML energy(sigma->0) =     -319.90167885

      MLFF:  cpu time      0.0104: real time      0.0128
     LOOP+:  cpu time      0.0104: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.46885215 E(eV): -.31990168E+03


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




--------------------------------------- Ionic step      299  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.50947   -12.21605   -11.95557     1.15563    -0.48789    -0.26741
  in kB     -26.90179   -24.32617   -23.80746     2.30124    -0.97155    -0.53251
  external pressure =      -25.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.01 kB
  Total+kin.   -26.902     -24.326     -23.807       2.301      -0.972      -0.532
  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)
 -----------------------------------------------------------------------------------
      2.12587      0.23242      6.53797         0.023936      0.057134      0.238188
     -3.68293      2.61705      9.63435        -0.203104     -0.262253     -0.205472
      1.36201     -2.00970      4.81588         0.227691      0.515932      0.041279
      0.32096     -1.95511      5.15625         0.054858      0.074035      0.013936
      1.44548     -2.38307      3.79548         0.017561      0.068655      0.029801
      1.97009     -2.58842      5.51212         0.044923      0.093730     -0.006668
     -5.02695     -1.76582      9.71632        -0.003583     -0.009990     -0.015489
     -4.20264     -3.38021      7.78983         0.006660     -0.006709      0.001936
     -3.33489     -0.87171      7.86903         0.016141     -0.035065     -0.016774
     -1.74930      0.12142      9.79137         0.054733     -0.078520     -0.003415
     -1.74493      1.34199      2.42579        -0.009847     -0.018348      0.003340
     -1.70923      1.11378      7.33885         0.042999     -0.059239     -0.039028
     -1.04200      1.89763      4.89522        -0.025133      0.020006      0.001506
     -0.78130      3.52101      6.96707         0.043215     -0.004077      0.001552
     -0.73721     -1.33742      7.78475         0.014512     -0.002087     -0.011626
     -0.52703     -1.04561     11.90095        -0.001168     -0.011584      0.007688
     -4.54868      1.87512      9.65630        -0.368544     -0.245803      0.042761
      0.72172     -3.49636      7.70588        -0.030181     -0.023617      0.085926
      0.84420      5.57271      6.65959        -0.004138      0.011487      0.001749
      0.77286      1.09527      3.09932        -0.026437     -0.013223      0.116245
      0.88155     -1.86611      9.83197         0.007089      0.010777      0.002564
      0.88120      1.42101      6.67106        -0.007397     -0.012003     -0.114672
      1.47721     -4.92342      9.80613         0.022392     -0.012760      0.015810
      1.92779     -1.14669      7.53497         0.003623     -0.003492      0.045045
      1.92382     -0.59707      4.84149         0.095201      0.174939     -0.035960
     -2.09226      1.04981     12.23371        -0.011767     -0.047476      0.050346
     -5.85329     -1.32983      7.23986        -0.002486     -0.009683     -0.003711
     -1.74515      5.95833      7.15921         0.023102      0.027352     -0.095854
      3.38071      1.18500      3.42334         0.021838     -0.063915      0.220719
      3.69208      0.89394      6.59130         0.007328     -0.004940     -0.102699
      4.54026      3.38949      6.98990        -0.016695     -0.007575     -0.003422
     -4.60342     -1.83947      8.14714        -0.000939     -0.005483     -0.018919
     -1.87303     -0.25156      8.20103         0.006717     -0.040741     -0.009892
     -1.86683     -0.30529     11.36195         0.013024     -0.011432      0.003103
     -0.65975      5.02660      6.38053         0.053623     -0.048086     -0.063398
     -0.61063      1.96340      6.47266        -0.026249      0.004209     -0.020413
     -0.57393      1.97169      3.34307        -0.061757      0.022310      0.019512
      0.72777     -1.93948      8.22332        -0.035064     -0.041432      0.014142
      0.75571     -1.94221     11.43814        -0.009329     -0.006609     -0.007283
      0.88528     -4.99697      8.30568         0.010543     -0.034047      0.054225
      2.09052      0.23201      3.36626         0.020650      0.031835     -0.215703
      4.93000      1.87989      6.46370         0.011459      0.007786     -0.020974
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.90309674 eV

  ML energy  without entropy=     -319.90309674  ML energy(sigma->0) =     -319.90309674

      MLFF:  cpu time      0.0111: real time      0.0120
     LOOP+:  cpu time      0.0111: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.47048057 E(eV): -.31990310E+03


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




--------------------------------------- Ionic step      300  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.50098   -12.20032   -11.94519     1.15694    -0.48940    -0.26799
  in kB     -26.88489   -24.29485   -23.78680     2.30385    -0.97455    -0.53366
  external pressure =      -24.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.99 kB
  Total+kin.   -26.885     -24.295     -23.787       2.304      -0.975      -0.534
  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)
 -----------------------------------------------------------------------------------
      2.12588      0.23245      6.53814         0.024193      0.057655      0.236613
     -3.68324      2.61664      9.63404        -0.203647     -0.260278     -0.205412
      1.36236     -2.00890      4.81595         0.224171      0.507035      0.041321
      0.32130     -1.95465      5.15633         0.054177      0.073882      0.014161
      1.44559     -2.38264      3.79566         0.017411      0.068140      0.029251
      1.97036     -2.58784      5.51208         0.044982      0.092898     -0.006326
     -5.02696     -1.76583      9.71630        -0.003520     -0.010123     -0.015601
     -4.20263     -3.38021      7.78984         0.006549     -0.006683      0.001828
     -3.33487     -0.87175      7.86902         0.016109     -0.034948     -0.016731
     -1.74924      0.12133      9.79137         0.054716     -0.078448     -0.003430
     -1.74495      1.34197      2.42580        -0.009878     -0.018243      0.003445
     -1.70918      1.11371      7.33881         0.042726     -0.059121     -0.038873
     -1.04203      1.89766      4.89522        -0.025630      0.020222      0.001482
     -0.78125      3.52101      6.96707         0.043164     -0.004052      0.001631
     -0.73719     -1.33743      7.78474         0.014482     -0.002271     -0.011795
     -0.52703     -1.04563     11.90096        -0.001136     -0.011630      0.007781
     -4.54911      1.87484      9.65635        -0.367338     -0.244997      0.042753
      0.72168     -3.49639      7.70598        -0.030131     -0.023641      0.085486
      0.84419      5.57272      6.65959        -0.003994      0.011310      0.001645
      0.77283      1.09525      3.09945        -0.026602     -0.012924      0.115124
      0.88156     -1.86610      9.83197         0.007031      0.010797      0.002694
      0.88119      1.42099      6.67093        -0.007527     -0.011637     -0.113880
      1.47724     -4.92344      9.80614         0.022935     -0.012544      0.015816
      1.92780     -1.14669      7.53503         0.003633     -0.003504      0.045112
      1.92393     -0.59687      4.84144         0.097062      0.179079     -0.035067
     -2.09227      1.04976     12.23377        -0.011679     -0.047352      0.050117
     -5.85330     -1.32984      7.23986        -0.002480     -0.009664     -0.003745
     -1.74512      5.95836      7.15910         0.022867      0.027650     -0.095774
      3.38074      1.18493      3.42360         0.022378     -0.063085      0.219251
      3.69209      0.89393      6.59118         0.007695     -0.004776     -0.101773
      4.54024      3.38948      6.98989        -0.016629     -0.007502     -0.003397
     -4.60342     -1.83947      8.14713        -0.000917     -0.005644     -0.019077
     -1.87303     -0.25159      8.20102         0.006897     -0.040917     -0.009986
     -1.86682     -0.30529     11.36195         0.013039     -0.011559      0.003261
     -0.65971      5.02657      6.38049         0.053463     -0.047756     -0.063282
     -0.61065      1.96341      6.47265        -0.025977      0.003985     -0.020654
     -0.57397      1.97171      3.34309        -0.061407      0.022008      0.019532
      0.72774     -1.93951      8.22332        -0.034878     -0.041343      0.014467
      0.75571     -1.94222     11.43814        -0.009322     -0.006699     -0.007153
      0.88529     -4.99699      8.30572         0.010403     -0.034327      0.054491
      2.09053      0.23203      3.36612         0.021127      0.033309     -0.214353
      4.93001      1.87989      6.46369         0.011484      0.007696     -0.020950
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.90450720 eV

  ML energy  without entropy=     -319.90450720  ML energy(sigma->0) =     -319.90450720

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.47211285 E(eV): -.31990451E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      301  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49245   -12.18476   -11.93483     1.15824    -0.49095    -0.26856
  in kB     -26.86790   -24.26386   -23.76616     2.30643    -0.97763    -0.53480
  external pressure =      -24.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.97 kB
  Total+kin.   -26.868     -24.264     -23.766       2.307      -0.978      -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)
 -----------------------------------------------------------------------------------
      2.12590      0.23249      6.53830         0.024448      0.058174      0.235032
     -3.68356      2.61624      9.63372        -0.204185     -0.258304     -0.205343
      1.36271     -2.00810      4.81601         0.220706      0.498287      0.041364
      0.32164     -1.95419      5.15642         0.053504      0.073715      0.014381
      1.44570     -2.38222      3.79584         0.017257      0.067622      0.028712
      1.97064     -2.58726      5.51204         0.045026      0.092061     -0.005992
     -5.02696     -1.76585      9.71628        -0.003457     -0.010257     -0.015712
     -4.20262     -3.38022      7.78984         0.006436     -0.006658      0.001719
     -3.33485     -0.87180      7.86900         0.016075     -0.034830     -0.016688
     -1.74917      0.12124      9.79136         0.054694     -0.078372     -0.003445
     -1.74496      1.34194      2.42580        -0.009908     -0.018136      0.003551
     -1.70913      1.11364      7.33876         0.042450     -0.058998     -0.038716
     -1.04206      1.89768      4.89522        -0.026127      0.020438      0.001456
     -0.78120      3.52100      6.96707         0.043109     -0.004025      0.001711
     -0.73717     -1.33743      7.78472         0.014450     -0.002458     -0.011965
     -0.52703     -1.04564     11.90097        -0.001105     -0.011675      0.007875
     -4.54953      1.87455      9.65640        -0.366127     -0.244190      0.042744
      0.72165     -3.49642      7.70608        -0.030077     -0.023663      0.085039
      0.84419      5.57273      6.65959        -0.003851      0.011131      0.001540
      0.77280      1.09524      3.09959        -0.026759     -0.012626      0.113992
      0.88157     -1.86608      9.83197         0.006972      0.010816      0.002825
      0.88118      1.42098      6.67079        -0.007653     -0.011272     -0.113079
      1.47727     -4.92345      9.80616         0.023479     -0.012327      0.015821
      1.92780     -1.14669      7.53508         0.003642     -0.003510      0.045170
      1.92404     -0.59667      4.84140         0.098858      0.183037     -0.034173
     -2.09228      1.04970     12.23382        -0.011590     -0.047224      0.049885
     -5.85330     -1.32985      7.23986        -0.002473     -0.009643     -0.003780
     -1.74509      5.95839      7.15899         0.022633      0.027953     -0.095681
      3.38076      1.18485      3.42385         0.022909     -0.062250      0.217763
      3.69210      0.89392      6.59106         0.008059     -0.004613     -0.100836
      4.54022      3.38948      6.98989        -0.016560     -0.007430     -0.003373
     -4.60342     -1.83948      8.14712        -0.000893     -0.005804     -0.019236
     -1.87302     -0.25162      8.20101         0.007077     -0.041090     -0.010079
     -1.86681     -0.30530     11.36195         0.013055     -0.011686      0.003419
     -0.65967      5.02654      6.38045         0.053295     -0.047418     -0.063160
     -0.61067      1.96341      6.47263        -0.025708      0.003763     -0.020892
     -0.57401      1.97172      3.34310        -0.061058      0.021709      0.019550
      0.72772     -1.93953      8.22333        -0.034687     -0.041251      0.014789
      0.75570     -1.94222     11.43813        -0.009314     -0.006789     -0.007020
      0.88530     -4.99702      8.30575         0.010277     -0.034596      0.054751
      2.09054      0.23205      3.36597         0.021603      0.034780     -0.213000
      4.93002      1.87990      6.46367         0.011514      0.007610     -0.020923
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.90591040 eV

  ML energy  without entropy=     -319.90591040  ML energy(sigma->0) =     -319.90591040

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.47374899 E(eV): -.31990591E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      302  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48387   -12.16937   -11.92447     1.15952    -0.49253    -0.26913
  in kB     -26.85082   -24.23322   -23.74553     2.30899    -0.98079    -0.53592
  external pressure =      -24.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.94 kB
  Total+kin.   -26.851     -24.233     -23.745       2.309      -0.981      -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)
 -----------------------------------------------------------------------------------
      2.12592      0.23253      6.53846         0.024702      0.058689      0.233446
     -3.68388      2.61583      9.63340        -0.204716     -0.256330     -0.205264
      1.36306     -2.00731      4.81607         0.217298      0.489688      0.041409
      0.32198     -1.95373      5.15651         0.052838      0.073536      0.014598
      1.44581     -2.38179      3.79603         0.017099      0.067101      0.028184
      1.97092     -2.58668      5.51200         0.045057      0.091218     -0.005666
     -5.02696     -1.76586      9.71626        -0.003393     -0.010392     -0.015819
     -4.20262     -3.38023      7.78984         0.006323     -0.006636      0.001609
     -3.33484     -0.87184      7.86898         0.016040     -0.034709     -0.016643
     -1.74911      0.12115      9.79136         0.054670     -0.078290     -0.003459
     -1.74497      1.34192      2.42580        -0.009937     -0.018028      0.003658
     -1.70908      1.11358      7.33872         0.042171     -0.058870     -0.038557
     -1.04209      1.89770      4.89523        -0.026623      0.020653      0.001430
     -0.78115      3.52100      6.96707         0.043050     -0.003996      0.001789
     -0.73716     -1.33743      7.78471         0.014417     -0.002646     -0.012136
     -0.52703     -1.04566     11.90098        -0.001074     -0.011721      0.007970
     -4.54997      1.87426      9.65645        -0.364909     -0.243383      0.042733
      0.72161     -3.49644      7.70618        -0.030020     -0.023684      0.084587
      0.84418      5.57275      6.65959        -0.003707      0.010948      0.001434
      0.77277      1.09522      3.09972        -0.026907     -0.012329      0.112849
      0.88158     -1.86607      9.83198         0.006910      0.010834      0.002956
      0.88117      1.42096      6.67066        -0.007773     -0.010908     -0.112268
      1.47729     -4.92347      9.80618         0.024024     -0.012109      0.015825
      1.92781     -1.14670      7.53513         0.003649     -0.003508      0.045221
      1.92415     -0.59645      4.84136         0.100592      0.186815     -0.033279
     -2.09230      1.04965     12.23388        -0.011500     -0.047091      0.049648
     -5.85330     -1.32986      7.23985        -0.002466     -0.009622     -0.003814
     -1.74507      5.95842      7.15888         0.022399      0.028261     -0.095572
      3.38079      1.18478      3.42411         0.023429     -0.061411      0.216257
      3.69211      0.89392      6.59094         0.008420     -0.004452     -0.099889
      4.54020      3.38947      6.98988        -0.016490     -0.007359     -0.003348
     -4.60342     -1.83948      8.14710        -0.000869     -0.005964     -0.019395
     -1.87302     -0.25165      8.20101         0.007258     -0.041262     -0.010172
     -1.86680     -0.30531     11.36195         0.013071     -0.011812      0.003575
     -0.65964      5.02650      6.38041         0.053118     -0.047074     -0.063030
     -0.61068      1.96341      6.47262        -0.025444      0.003544     -0.021125
     -0.57405      1.97173      3.34311        -0.060709      0.021411      0.019565
      0.72770     -1.93956      8.22334        -0.034489     -0.041158      0.015107
      0.75569     -1.94223     11.43813        -0.009305     -0.006878     -0.006884
      0.88530     -4.99704      8.30579         0.010166     -0.034854      0.055004
      2.09056      0.23207      3.36583         0.022076      0.036249     -0.211642
      4.93003      1.87990      6.46366         0.011551      0.007528     -0.020892
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.90730653 eV

  ML energy  without entropy=     -319.90730653  ML energy(sigma->0) =     -319.90730653

      MLFF:  cpu time      0.0118: real time      0.0136
     LOOP+:  cpu time      0.0118: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.47538901 E(eV): -.31990731E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      303  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47525   -12.15416   -11.91413     1.16079    -0.49415    -0.26968
  in kB     -26.83365   -24.20293   -23.72494     2.31151    -0.98401    -0.53702
  external pressure =      -24.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.92 kB
  Total+kin.   -26.834     -24.203     -23.725       2.312      -0.984      -0.537
  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)
 -----------------------------------------------------------------------------------
      2.12593      0.23258      6.53863         0.024954      0.059199      0.231855
     -3.68420      2.61542      9.63307        -0.205241     -0.254358     -0.205176
      1.36341     -2.00653      4.81614         0.213947      0.481240      0.041455
      0.32232     -1.95326      5.15660         0.052179      0.073344      0.014810
      1.44592     -2.38136      3.79621         0.016936      0.066578      0.027667
      1.97121     -2.58610      5.51196         0.045073      0.090369     -0.005349
     -5.02697     -1.76587      9.71625        -0.003328     -0.010528     -0.015925
     -4.20261     -3.38024      7.78984         0.006209     -0.006615      0.001497
     -3.33482     -0.87188      7.86896         0.016004     -0.034585     -0.016597
     -1.74904      0.12105      9.79135         0.054641     -0.078202     -0.003473
     -1.74498      1.34190      2.42581        -0.009965     -0.017918      0.003765
     -1.70903      1.11351      7.33867         0.041890     -0.058736     -0.038396
     -1.04212      1.89773      4.89523        -0.027120      0.020867      0.001402
     -0.78110      3.52099      6.96708         0.042987     -0.003966      0.001867
     -0.73714     -1.33743      7.78469         0.014384     -0.002837     -0.012307
     -0.52703     -1.04567     11.90099        -0.001044     -0.011766      0.008066
     -4.55040      1.87397      9.65651        -0.363686     -0.242575      0.042722
      0.72158     -3.49647      7.70628        -0.029960     -0.023703      0.084129
      0.84418      5.57276      6.65960        -0.003563      0.010763      0.001328
      0.77273      1.09521      3.09986        -0.027047     -0.012034      0.111696
      0.88159     -1.86606      9.83198         0.006848      0.010851      0.003087
      0.88116      1.42095      6.67052        -0.007888     -0.010544     -0.111449
      1.47732     -4.92348      9.80620         0.024570     -0.011889      0.015828
      1.92781     -1.14670      7.53519         0.003656     -0.003500      0.045264
      1.92427     -0.59623      4.84132         0.102262      0.190411     -0.032386
     -2.09231      1.04959     12.23394        -0.011409     -0.046955      0.049408
     -5.85330     -1.32987      7.23985        -0.002458     -0.009601     -0.003849
     -1.74504      5.95846      7.15877         0.022166      0.028575     -0.095449
      3.38082      1.18470      3.42437         0.023940     -0.060567      0.214731
      3.69212      0.89391      6.59082         0.008778     -0.004293     -0.098933
      4.54018      3.38946      6.98988        -0.016419     -0.007289     -0.003323
     -4.60342     -1.83949      8.14709        -0.000843     -0.006123     -0.019555
     -1.87302     -0.25167      8.20100         0.007440     -0.041431     -0.010264
     -1.86679     -0.30532     11.36195         0.013087     -0.011938      0.003730
     -0.65960      5.02647      6.38037         0.052932     -0.046723     -0.062893
     -0.61070      1.96341      6.47260        -0.025184      0.003328     -0.021355
     -0.57409      1.97175      3.34313        -0.060359      0.021115      0.019578
      0.72767     -1.93959      8.22335        -0.034284     -0.041062      0.015421
      0.75569     -1.94223     11.43812        -0.009296     -0.006965     -0.006744
      0.88531     -4.99706      8.30583         0.010069     -0.035101      0.055250
      2.09057      0.23210      3.36569         0.022547      0.037713     -0.210279
      4.93003      1.87991      6.46364         0.011594      0.007449     -0.020857
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.90869574 eV

  ML energy  without entropy=     -319.90869574  ML energy(sigma->0) =     -319.90869574

      MLFF:  cpu time      0.0153: real time      0.0155
     LOOP+:  cpu time      0.0153: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.47703290 E(eV): -.31990870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      304  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46658   -12.13913   -11.90380     1.16204    -0.49580    -0.27022
  in kB     -26.81639   -24.17300   -23.70437     2.31400    -0.98730    -0.53811
  external pressure =      -24.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.90 kB
  Total+kin.   -26.816     -24.173     -23.704       2.314      -0.987      -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)
 -----------------------------------------------------------------------------------
      2.12595      0.23262      6.53880         0.025204      0.059706      0.230260
     -3.68453      2.61501      9.63274        -0.205760     -0.252387     -0.205079
      1.36375     -2.00575      4.81621         0.210653      0.472944      0.041503
      0.32265     -1.95279      5.15670         0.051528      0.073140      0.015018
      1.44602     -2.38093      3.79639         0.016770      0.066053      0.027161
      1.97150     -2.58552      5.51193         0.045076      0.089516     -0.005041
     -5.02697     -1.76588      9.71623        -0.003262     -0.010664     -0.016028
     -4.20260     -3.38025      7.78984         0.006094     -0.006597      0.001383
     -3.33480     -0.87192      7.86894         0.015966     -0.034460     -0.016550
     -1.74898      0.12096      9.79135         0.054609     -0.078110     -0.003486
     -1.74499      1.34188      2.42581        -0.009991     -0.017808      0.003875
     -1.70898      1.11343      7.33863         0.041606     -0.058597     -0.038233
     -1.04215      1.89775      4.89523        -0.027615      0.021081      0.001374
     -0.78105      3.52099      6.96708         0.042920     -0.003935      0.001944
     -0.73712     -1.33744      7.78468         0.014349     -0.003030     -0.012478
     -0.52704     -1.04568     11.90100        -0.001013     -0.011810      0.008164
     -4.55084      1.87368      9.65656        -0.362458     -0.241767      0.042708
      0.72154     -3.49650      7.70639        -0.029896     -0.023722      0.083666
      0.84417      5.57277      6.65960        -0.003419      0.010576      0.001220
      0.77270      1.09519      3.09999        -0.027178     -0.011739      0.110532
      0.88160     -1.86605      9.83198         0.006784      0.010868      0.003218
      0.88115      1.42094      6.67039        -0.007998     -0.010182     -0.110621
      1.47735     -4.92350      9.80622         0.025117     -0.011668      0.015831
      1.92781     -1.14671      7.53524         0.003661     -0.003485      0.045299
      1.92439     -0.59601      4.84128         0.103868      0.193828     -0.031495
     -2.09233      1.04953     12.23400        -0.011317     -0.046814      0.049164
     -5.85331     -1.32988      7.23984        -0.002449     -0.009578     -0.003884
     -1.74501      5.95849      7.15865         0.021934      0.028893     -0.095312
      3.38084      1.18463      3.42463         0.024441     -0.059720      0.213188
      3.69213      0.89391      6.59070         0.009133     -0.004136     -0.097967
      4.54016      3.38945      6.98988        -0.016347     -0.007221     -0.003298
     -4.60342     -1.83949      8.14708        -0.000816     -0.006282     -0.019714
     -1.87301     -0.25170      8.20099         0.007622     -0.041598     -0.010356
     -1.86678     -0.30533     11.36196         0.013103     -0.012062      0.003884
     -0.65957      5.02644      6.38032         0.052736     -0.046364     -0.062750
     -0.61072      1.96342      6.47259        -0.024929      0.003115     -0.021580
     -0.57413      1.97176      3.34314        -0.060010      0.020821      0.019589
      0.72765     -1.93962      8.22336        -0.034074     -0.040964      0.015731
      0.75568     -1.94223     11.43812        -0.009287     -0.007051     -0.006602
      0.88532     -4.99709      8.30587         0.009987     -0.035335      0.055489
      2.09059      0.23212      3.36554         0.023014      0.039172     -0.208913
      4.93004      1.87991      6.46363         0.011643      0.007374     -0.020818
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.91007820 eV

  ML energy  without entropy=     -319.91007820  ML energy(sigma->0) =     -319.91007820

      MLFF:  cpu time      0.0110: real time      0.0163
     LOOP+:  cpu time      0.0110: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.47868068 E(eV): -.31991008E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      305  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45787   -12.12428   -11.89349     1.16328    -0.49749    -0.27076
  in kB     -26.79905   -24.14343   -23.68384     2.31647    -0.99066    -0.53917
  external pressure =      -24.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.88 kB
  Total+kin.   -26.799     -24.143     -23.684       2.317      -0.991      -0.539
  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)
 -----------------------------------------------------------------------------------
      2.12597      0.23266      6.53896         0.025453      0.060208      0.228662
     -3.68486      2.61460      9.63241        -0.206272     -0.250418     -0.204972
      1.36410     -2.00498      4.81627         0.207415      0.464800      0.041552
      0.32299     -1.95232      5.15679         0.050884      0.072925      0.015221
      1.44613     -2.38050      3.79656         0.016600      0.065527      0.026666
      1.97179     -2.58493      5.51189         0.045065      0.088659     -0.004742
     -5.02698     -1.76590      9.71621        -0.003196     -0.010802     -0.016128
     -4.20259     -3.38025      7.78985         0.005979     -0.006580      0.001269
     -3.33478     -0.87196      7.86892         0.015927     -0.034332     -0.016501
     -1.74891      0.12086      9.79135         0.054573     -0.078013     -0.003499
     -1.74500      1.34186      2.42582        -0.010016     -0.017696      0.003985
     -1.70892      1.11336      7.33858         0.041319     -0.058452     -0.038068
     -1.04218      1.89778      4.89523        -0.028110      0.021294      0.001344
     -0.78099      3.52098      6.96708         0.042849     -0.003902      0.002021
     -0.73710     -1.33744      7.78466         0.014314     -0.003224     -0.012650
     -0.52704     -1.04570     11.90101        -0.000983     -0.011855      0.008264
     -4.55128      1.87339      9.65661        -0.361225     -0.240960      0.042692
      0.72150     -3.49653      7.70649        -0.029828     -0.023738      0.083197
      0.84417      5.57279      6.65960        -0.003275      0.010385      0.001112
      0.77267      1.09518      3.10013        -0.027301     -0.011446      0.109360
      0.88160     -1.86603      9.83199         0.006718      0.010883      0.003349
      0.88114      1.42092      6.67026        -0.008102     -0.009820     -0.109785
      1.47738     -4.92351      9.80624         0.025664     -0.011446      0.015833
      1.92782     -1.14671      7.53530         0.003665     -0.003462      0.045326
      1.92452     -0.59578      4.84124         0.105410      0.197064     -0.030605
     -2.09234      1.04948     12.23406        -0.011225     -0.046669      0.048917
     -5.85331     -1.32990      7.23984        -0.002440     -0.009555     -0.003919
     -1.74499      5.95853      7.15854         0.021704      0.029216     -0.095160
      3.38087      1.18456      3.42489         0.024931     -0.058870      0.211627
      3.69214      0.89390      6.59058         0.009485     -0.003981     -0.096991
      4.54014      3.38944      6.98987        -0.016272     -0.007153     -0.003272
     -4.60343     -1.83949      8.14706        -0.000789     -0.006441     -0.019874
     -1.87301     -0.25173      8.20098         0.007805     -0.041763     -0.010446
     -1.86677     -0.30533     11.36196         0.013120     -0.012186      0.004036
     -0.65953      5.02641      6.38028         0.052532     -0.045999     -0.062599
     -0.61074      1.96342      6.47257        -0.024678      0.002905     -0.021802
     -0.57417      1.97178      3.34315        -0.059662      0.020529      0.019597
      0.72763     -1.93964      8.22337        -0.033856     -0.040864      0.016037
      0.75567     -1.94224     11.43811        -0.009277     -0.007137     -0.006456
      0.88532     -4.99711      8.30590         0.009920     -0.035558      0.055722
      2.09060      0.23215      3.36540         0.023478      0.040625     -0.207542
      4.93005      1.87992      6.46362         0.011698      0.007303     -0.020776
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.91145407 eV

  ML energy  without entropy=     -319.91145407  ML energy(sigma->0) =     -319.91145407

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.48033235 E(eV): -.31991145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      306  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44908   -12.10961   -11.88319     1.16450    -0.49921    -0.27130
  in kB     -26.78154   -24.11422   -23.66334     2.31891    -0.99409    -0.54024
  external pressure =      -24.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.85 kB
  Total+kin.   -26.781     -24.114     -23.663       2.319      -0.994      -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)
 -----------------------------------------------------------------------------------
      2.12599      0.23270      6.53913         0.025699      0.060704      0.227060
     -3.68520      2.61419      9.63208        -0.206778     -0.248452     -0.204856
      1.36444     -2.00421      4.81634         0.204229      0.456808      0.041604
      0.32333     -1.95184      5.15689         0.050249      0.072698      0.015420
      1.44624     -2.38007      3.79674         0.016425      0.065000      0.026183
      1.97208     -2.58435      5.51186         0.045041      0.087798     -0.004451
     -5.02698     -1.76591      9.71619        -0.003129     -0.010941     -0.016226
     -4.20259     -3.38026      7.78985         0.005862     -0.006566      0.001153
     -3.33476     -0.87200      7.86890         0.015886     -0.034202     -0.016452
     -1.74884      0.12077      9.79134         0.054533     -0.077911     -0.003512
     -1.74502      1.34184      2.42582        -0.010041     -0.017583      0.004097
     -1.70887      1.11329      7.33853         0.041030     -0.058303     -0.037902
     -1.04222      1.89780      4.89523        -0.028603      0.021507      0.001314
     -0.78094      3.52098      6.96708         0.042774     -0.003867      0.002096
     -0.73709     -1.33744      7.78465         0.014278     -0.003421     -0.012822
     -0.52704     -1.04571     11.90102        -0.000954     -0.011899      0.008364
     -4.55172      1.87309      9.65666        -0.359987     -0.240152      0.042675
      0.72147     -3.49656      7.70659        -0.029757     -0.023754      0.082723
      0.84416      5.57280      6.65960        -0.003132      0.010192      0.001004
      0.77264      1.09517      3.10026        -0.027415     -0.011155      0.108178
      0.88161     -1.86602      9.83199         0.006650      0.010898      0.003479
      0.88113      1.42091      6.67012        -0.008202     -0.009459     -0.108941
      1.47741     -4.92353      9.80626         0.026211     -0.011224      0.015834
      1.92782     -1.14671      7.53535         0.003667     -0.003433      0.045346
      1.92465     -0.59554      4.84121         0.106889      0.200121     -0.029718
     -2.09235      1.04942     12.23412        -0.011131     -0.046520      0.048666
     -5.85331     -1.32991      7.23983        -0.002430     -0.009531     -0.003955
     -1.74496      5.95856      7.15842         0.021475      0.029543     -0.094994
      3.38090      1.18448      3.42515         0.025410     -0.058016      0.210049
      3.69215      0.89390      6.59046         0.009833     -0.003827     -0.096007
      4.54012      3.38943      6.98987        -0.016197     -0.007087     -0.003247
     -4.60343     -1.83950      8.14705        -0.000760     -0.006598     -0.020034
     -1.87300     -0.25176      8.20098         0.007989     -0.041926     -0.010536
     -1.86676     -0.30534     11.36196         0.013137     -0.012310      0.004186
     -0.65949      5.02638      6.38024         0.052318     -0.045628     -0.062441
     -0.61075      1.96342      6.47256        -0.024432      0.002699     -0.022019
     -0.57422      1.97179      3.34317        -0.059314      0.020240      0.019604
      0.72760     -1.93967      8.22339        -0.033633     -0.040761      0.016339
      0.75567     -1.94224     11.43811        -0.009260     -0.007221     -0.006309
      0.88533     -4.99714      8.30594         0.009868     -0.035769      0.055946
      2.09062      0.23218      3.36525         0.023939      0.042070     -0.206166
      4.93006      1.87992      6.46360         0.011760      0.007236     -0.020730
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.91282349 eV

  ML energy  without entropy=     -319.91282349  ML energy(sigma->0) =     -319.91282349

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.48198792 E(eV): -.31991282E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      307  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44029   -12.09513   -11.87293     1.16571    -0.50096    -0.27181
  in kB     -26.76403   -24.08538   -23.64290     2.32132    -0.99757    -0.54126
  external pressure =      -24.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.83 kB
  Total+kin.   -26.764     -24.085     -23.643       2.321      -0.998      -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)
 -----------------------------------------------------------------------------------
      2.12601      0.23275      6.53930         0.025943      0.061195      0.225455
     -3.68554      2.61378      9.63174        -0.207276     -0.246489     -0.204731
      1.36478     -2.00345      4.81641         0.201106      0.448968      0.041655
      0.32366     -1.95136      5.15699         0.049621      0.072460      0.015615
      1.44635     -2.37964      3.79692         0.016248      0.064472      0.025711
      1.97238     -2.58377      5.51183         0.045003      0.086934     -0.004170
     -5.02698     -1.76592      9.71617        -0.003061     -0.011080     -0.016321
     -4.20258     -3.38027      7.78985         0.005745     -0.006554      0.001035
     -3.33474     -0.87205      7.86888         0.015845     -0.034070     -0.016401
     -1.74878      0.12067      9.79134         0.054489     -0.077803     -0.003524
     -1.74503      1.34181      2.42583        -0.010064     -0.017469      0.004209
     -1.70882      1.11322      7.33849         0.040739     -0.058148     -0.037734
     -1.04225      1.89783      4.89523        -0.029095      0.021718      0.001282
     -0.78089      3.52097      6.96709         0.042696     -0.003831      0.002170
     -0.73707     -1.33745      7.78463         0.014241     -0.003619     -0.012995
     -0.52704     -1.04573     11.90103        -0.000924     -0.011942      0.008466
     -4.55217      1.87279      9.65671        -0.358744     -0.239345      0.042657
      0.72143     -3.49659      7.70669        -0.029682     -0.023767      0.082244
      0.84416      5.57281      6.65960        -0.002989      0.009997      0.000894
      0.77260      1.09515      3.10040        -0.027520     -0.010865      0.106988
      0.88162     -1.86601      9.83200         0.006582      0.010912      0.003609
      0.88112      1.42090      6.66998        -0.008296     -0.009099     -0.108089
      1.47744     -4.92354      9.80628         0.026757     -0.011000      0.015835
      1.92783     -1.14672      7.53541         0.003668     -0.003396      0.045357
      1.92478     -0.59529      4.84117         0.108305      0.203001     -0.028835
     -2.09237      1.04936     12.23418        -0.011037     -0.046367      0.048411
     -5.85332     -1.32992      7.23983        -0.002419     -0.009506     -0.003991
     -1.74493      5.95860      7.15830         0.021248      0.029875     -0.094814
      3.38093      1.18441      3.42541         0.025878     -0.057159      0.208455
      3.69216      0.89389      6.59034         0.010177     -0.003675     -0.095015
      4.54010      3.38942      6.98986        -0.016120     -0.007022     -0.003221
     -4.60343     -1.83950      8.14704        -0.000730     -0.006756     -0.020194
     -1.87299     -0.25179      8.20097         0.008173     -0.042086     -0.010626
     -1.86676     -0.30535     11.36196         0.013154     -0.012432      0.004335
     -0.65946      5.02634      6.38019         0.052095     -0.045250     -0.062276
     -0.61077      1.96342      6.47254        -0.024192      0.002497     -0.022231
     -0.57426      1.97181      3.34318        -0.058967      0.019954      0.019607
      0.72758     -1.93970      8.22340        -0.033403     -0.040657      0.016636
      0.75566     -1.94225     11.43810        -0.009249     -0.007303     -0.006157
      0.88534     -4.99716      8.30598         0.009833     -0.035968      0.056164
      2.09064      0.23221      3.36510         0.024395      0.043506     -0.204786
      4.93007      1.87993      6.46359         0.011828      0.007173     -0.020680
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.91418661 eV

  ML energy  without entropy=     -319.91418661  ML energy(sigma->0) =     -319.91418661

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.48364739 E(eV): -.31991419E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      308  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43145   -12.08084   -11.86270     1.16691    -0.50274    -0.27231
  in kB     -26.74644   -24.05692   -23.62252     2.32370    -1.00111    -0.54225
  external pressure =      -24.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.81 kB
  Total+kin.   -26.746     -24.057     -23.622       2.324      -1.001      -0.542
  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)
 -----------------------------------------------------------------------------------
      2.12603      0.23279      6.53946         0.026185      0.061679      0.223847
     -3.68588      2.61337      9.63140        -0.207768     -0.244530     -0.204596
      1.36512     -2.00269      4.81648         0.198040      0.441281      0.041706
      0.32399     -1.95087      5.15709         0.049002      0.072211      0.015805
      1.44646     -2.37921      3.79709         0.016066      0.063943      0.025251
      1.97268     -2.58318      5.51180         0.044952      0.086066     -0.003897
     -5.02699     -1.76594      9.71615        -0.002993     -0.011220     -0.016414
     -4.20257     -3.38028      7.78985         0.005628     -0.006543      0.000916
     -3.33472     -0.87209      7.86885         0.015801     -0.033936     -0.016350
     -1.74871      0.12057      9.79133         0.054442     -0.077691     -0.003536
     -1.74504      1.34179      2.42583        -0.010085     -0.017355      0.004322
     -1.70877      1.11315      7.33844         0.040445     -0.057989     -0.037564
     -1.04229      1.89786      4.89524        -0.029586      0.021929      0.001250
     -0.78083      3.52097      6.96709         0.042613     -0.003793      0.002243
     -0.73705     -1.33745      7.78462         0.014203     -0.003820     -0.013168
     -0.52704     -1.04574     11.90104        -0.000895     -0.011986      0.008569
     -4.55262      1.87249      9.65677        -0.357498     -0.238539      0.042637
      0.72139     -3.49662      7.70680        -0.029603     -0.023779      0.081760
      0.84416      5.57283      6.65960        -0.002846      0.009800      0.000784
      0.77257      1.09514      3.10053        -0.027616     -0.010577      0.105790
      0.88163     -1.86599      9.83200         0.006511      0.010925      0.003739
      0.88111      1.42089      6.66985        -0.008384     -0.008741     -0.107230
      1.47748     -4.92355      9.80630         0.027303     -0.010776      0.015835
      1.92783     -1.14672      7.53546         0.003668     -0.003352      0.045361
      1.92491     -0.59504      4.84113         0.109658      0.205704     -0.027957
     -2.09238      1.04930     12.23424        -0.010942     -0.046210      0.048152
     -5.85332     -1.32993      7.23982        -0.002407     -0.009481     -0.004027
     -1.74491      5.95863      7.15818         0.021023      0.030212     -0.094620
      3.38097      1.18434      3.42567         0.026334     -0.056299      0.206844
      3.69217      0.89389      6.59022         0.010518     -0.003525     -0.094014
      4.54008      3.38941      6.98986        -0.016042     -0.006958     -0.003195
     -4.60343     -1.83951      8.14702        -0.000700     -0.006912     -0.020353
     -1.87299     -0.25182      8.20096         0.008357     -0.042244     -0.010714
     -1.86675     -0.30536     11.36197         0.013171     -0.012554      0.004482
     -0.65942      5.02631      6.38015         0.051864     -0.044865     -0.062103
     -0.61079      1.96342      6.47253        -0.023956      0.002298     -0.022439
     -0.57430      1.97182      3.34319        -0.058621      0.019670      0.019609
      0.72756     -1.93973      8.22341        -0.033167     -0.040550      0.016928
      0.75565     -1.94225     11.43810        -0.009238     -0.007385     -0.006002
      0.88535     -4.99719      8.30602         0.009813     -0.036154      0.056373
      2.09065      0.23224      3.36496         0.024847      0.044932     -0.203401
      4.93008      1.87993      6.46357         0.011903      0.007113     -0.020626
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.91554357 eV

  ML energy  without entropy=     -319.91554357  ML energy(sigma->0) =     -319.91554357

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.48531076 E(eV): -.31991554E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      309  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42258   -12.06673   -11.85250     1.16810    -0.50454    -0.27279
  in kB     -26.72877   -24.02883   -23.60221     2.32607    -1.00471    -0.54322
  external pressure =      -24.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.79 kB
  Total+kin.   -26.729     -24.029     -23.602       2.326      -1.005      -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)
 -----------------------------------------------------------------------------------
      2.12604      0.23284      6.53963         0.026424      0.062157      0.222238
     -3.68623      2.61295      9.63105        -0.208253     -0.242574     -0.204453
      1.36545     -2.00194      4.81655         0.195030      0.433745      0.041759
      0.32433     -1.95039      5.15720         0.048392      0.071951      0.015991
      1.44657     -2.37878      3.79726         0.015881      0.063414      0.024802
      1.97298     -2.58260      5.51177         0.044888      0.085196     -0.003632
     -5.02699     -1.76595      9.71613        -0.002924     -0.011361     -0.016504
     -4.20256     -3.38029      7.78985         0.005509     -0.006535      0.000796
     -3.33470     -0.87213      7.86883         0.015757     -0.033799     -0.016297
     -1.74864      0.12048      9.79133         0.054392     -0.077573     -0.003548
     -1.74505      1.34177      2.42584        -0.010106     -0.017239      0.004436
     -1.70872      1.11307      7.33839         0.040149     -0.057824     -0.037392
     -1.04233      1.89789      4.89524        -0.030074      0.022138      0.001217
     -0.78078      3.52096      6.96709         0.042527     -0.003754      0.002315
     -0.73703     -1.33746      7.78460         0.014164     -0.004022     -0.013341
     -0.52704     -1.04576     11.90105        -0.000866     -0.012029      0.008674
     -4.55307      1.87219      9.65682        -0.356247     -0.237734      0.042616
      0.72135     -3.49665      7.70690        -0.029521     -0.023789      0.081272
      0.84415      5.57284      6.65960        -0.002703      0.009600      0.000673
      0.77253      1.09512      3.10067        -0.027704     -0.010290      0.104585
      0.88164     -1.86598      9.83200         0.006439      0.010937      0.003869
      0.88110      1.42088      6.66971        -0.008468     -0.008384     -0.106365
      1.47751     -4.92357      9.80632         0.027849     -0.010551      0.015834
      1.92784     -1.14673      7.53552         0.003667     -0.003301      0.045358
      1.92505     -0.59478      4.84109         0.110949      0.208233     -0.027083
     -2.09239      1.04925     12.23430        -0.010846     -0.046049      0.047890
     -5.85332     -1.32994      7.23982        -0.002395     -0.009455     -0.004063
     -1.74488      5.95867      7.15806         0.020800      0.030552     -0.094412
      3.38100      1.18427      3.42594         0.026780     -0.055436      0.205218
      3.69219      0.89388      6.59010         0.010855     -0.003378     -0.093005
      4.54006      3.38940      6.98986        -0.015963     -0.006896     -0.003169
     -4.60343     -1.83951      8.14701        -0.000668     -0.007068     -0.020513
     -1.87298     -0.25185      8.20095         0.008542     -0.042399     -0.010802
     -1.86674     -0.30537     11.36197         0.013189     -0.012675      0.004627
     -0.65938      5.02628      6.38010         0.051623     -0.044474     -0.061924
     -0.61080      1.96343      6.47251        -0.023726      0.002104     -0.022641
     -0.57434      1.97184      3.34321        -0.058276      0.019390      0.019608
      0.72753     -1.93976      8.22342        -0.032924     -0.040441      0.017215
      0.75565     -1.94226     11.43810        -0.009226     -0.007465     -0.005843
      0.88535     -4.99721      8.30606         0.009809     -0.036327      0.056575
      2.09067      0.23227      3.36481         0.025294      0.046348     -0.202011
      4.93008      1.87994      6.46356         0.011984      0.007058     -0.020568
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.91689450 eV

  ML energy  without entropy=     -319.91689450  ML energy(sigma->0) =     -319.91689450

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.48697805 E(eV): -.31991689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      310  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41374   -12.05283   -11.84238     1.16930    -0.50640    -0.27322
  in kB     -26.71116   -24.00114   -23.58206     2.32846    -1.00841    -0.54406
  external pressure =      -24.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.76 kB
  Total+kin.   -26.711     -24.001     -23.582       2.329      -1.008      -0.544
  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)
 -----------------------------------------------------------------------------------
      2.12606      0.23289      6.53980         0.026660      0.062628      0.220627
     -3.68659      2.61254      9.63071        -0.208731     -0.240623     -0.204300
      1.36579     -2.00119      4.81662         0.192077      0.426361      0.041812
      0.32466     -1.94989      5.15731         0.047789      0.071681      0.016172
      1.44668     -2.37834      3.79743         0.015693      0.062885      0.024364
      1.97329     -2.58201      5.51175         0.044812      0.084324     -0.003377
     -5.02700     -1.76596      9.71611        -0.002855     -0.011503     -0.016591
     -4.20256     -3.38030      7.78985         0.005408     -0.006536      0.000659
     -3.33468     -0.87218      7.86881         0.015711     -0.033660     -0.016243
     -1.74857      0.12038      9.79132         0.054337     -0.077451     -0.003559
     -1.74507      1.34175      2.42584        -0.010125     -0.017123      0.004551
     -1.70867      1.11300      7.33834         0.039852     -0.057654     -0.037219
     -1.04236      1.89791      4.89524        -0.030560      0.022346      0.001183
     -0.78073      3.52096      6.96709         0.042436     -0.003713      0.002386
     -0.73702     -1.33746      7.78458         0.014125     -0.004226     -0.013515
     -0.52704     -1.04577     11.90106        -0.000837     -0.012071      0.008779
     -4.55353      1.87189      9.65688        -0.355011     -0.236922      0.042607
      0.72132     -3.49668      7.70700        -0.029435     -0.023797      0.080779
      0.84415      5.57285      6.65961        -0.002562      0.009398      0.000562
      0.77250      1.09511      3.10080        -0.027782     -0.010005      0.103373
      0.88165     -1.86596      9.83201         0.006366      0.010948      0.003997
      0.88109      1.42087      6.66958        -0.008546     -0.008028     -0.105493
      1.47755     -4.92358      9.80634         0.028393     -0.010325      0.015833
      1.92784     -1.14673      7.53558         0.003664     -0.003243      0.045346
      1.92519     -0.59452      4.84106         0.112178      0.210589     -0.026215
     -2.09241      1.04919     12.23437        -0.010750     -0.045885      0.047625
     -5.85333     -1.32996      7.23981        -0.002381     -0.009428     -0.004099
     -1.74485      5.95871      7.15794         0.020579      0.030897     -0.094191
      3.38103      1.18420      3.42620         0.027213     -0.054571      0.203577
      3.69220      0.89388      6.58998         0.011188     -0.003232     -0.091989
      4.54004      3.38940      6.98985        -0.015882     -0.006835     -0.003143
     -4.60343     -1.83952      8.14699        -0.000635     -0.007223     -0.020671
     -1.87298     -0.25188      8.20095         0.008727     -0.042552     -0.010888
     -1.86673     -0.30538     11.36197         0.013207     -0.012796      0.004769
     -0.65934      5.02625      6.38006         0.051373     -0.044077     -0.061737
     -0.61082      1.96343      6.47250        -0.023502      0.001914     -0.022839
     -0.57439      1.97185      3.34322        -0.057932      0.019112      0.019605
      0.72751     -1.93979      8.22343        -0.032675     -0.040330      0.017497
      0.75564     -1.94227     11.43809        -0.009213     -0.007543     -0.005682
      0.88536     -4.99724      8.30610         0.009821     -0.036488      0.056769
      2.09069      0.23230      3.36466         0.025737      0.047752     -0.200616
      4.93009      1.87994      6.46354         0.012071      0.007006     -0.020507
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.91823953 eV

  ML energy  without entropy=     -319.91823953  ML energy(sigma->0) =     -319.91823953

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.48864926 E(eV): -.31991824E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      311  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40479   -12.03910   -11.83225     1.17047    -0.50826    -0.27368
  in kB     -26.69334   -23.97381   -23.56190     2.33078    -1.01211    -0.54498
  external pressure =      -24.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.74 kB
  Total+kin.   -26.693     -23.974     -23.562       2.331      -1.012      -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)
 -----------------------------------------------------------------------------------
      2.12609      0.23293      6.53997         0.026893      0.063092      0.219015
     -3.68694      2.61212      9.63035        -0.209203     -0.238678     -0.204138
      1.36612     -2.00045      4.81669         0.189179      0.419126      0.041865
      0.32499     -1.94940      5.15742         0.047196      0.071401      0.016349
      1.44679     -2.37791      3.79760         0.015501      0.062356      0.023937
      1.97360     -2.58143      5.51172         0.044722      0.083450     -0.003130
     -5.02700     -1.76598      9.71608        -0.002786     -0.011645     -0.016676
     -4.20255     -3.38030      7.78985         0.005289     -0.006531      0.000536
     -3.33466     -0.87222      7.86879         0.015664     -0.033520     -0.016188
     -1.74850      0.12028      9.79132         0.054279     -0.077324     -0.003570
     -1.74508      1.34173      2.42585        -0.010143     -0.017006      0.004667
     -1.70862      1.11292      7.33830         0.039553     -0.057480     -0.037044
     -1.04240      1.89794      4.89524        -0.031043      0.022552      0.001148
     -0.78067      3.52095      6.96710         0.042342     -0.003670      0.002456
     -0.73700     -1.33747      7.78457         0.014084     -0.004432     -0.013688
     -0.52704     -1.04579     11.90107        -0.000809     -0.012113      0.008886
     -4.55399      1.87158      9.65693        -0.353753     -0.236119      0.042583
      0.72128     -3.49671      7.70711        -0.029345     -0.023803      0.080282
      0.84415      5.57286      6.65961        -0.002420      0.009194      0.000451
      0.77246      1.09510      3.10094        -0.027852     -0.009722      0.102154
      0.88165     -1.86595      9.83201         0.006291      0.010958      0.004126
      0.88108      1.42086      6.66944        -0.008618     -0.007674     -0.104615
      1.47758     -4.92360      9.80636         0.028937     -0.010100      0.015831
      1.92785     -1.14674      7.53564         0.003659     -0.003177      0.045328
      1.92533     -0.59425      4.84102         0.113346      0.212776     -0.025354
     -2.09242      1.04913     12.23443        -0.010653     -0.045717      0.047356
     -5.85333     -1.32997      7.23981        -0.002367     -0.009401     -0.004135
     -1.74483      5.95875      7.15782         0.020362      0.031245     -0.093956
      3.38107      1.18412      3.42646         0.027635     -0.053704      0.201922
      3.69221      0.89387      6.58986         0.011517     -0.003088     -0.090966
      4.54002      3.38939      6.98985        -0.015800     -0.006775     -0.003117
     -4.60343     -1.83952      8.14698        -0.000601     -0.007377     -0.020830
     -1.87297     -0.25191      8.20094         0.008912     -0.042702     -0.010974
     -1.86672     -0.30539     11.36198         0.013225     -0.012915      0.004910
     -0.65931      5.02621      6.38001         0.051113     -0.043674     -0.061543
     -0.61084      1.96343      6.47248        -0.023283      0.001728     -0.023032
     -0.57443      1.97186      3.34324        -0.057589      0.018837      0.019600
      0.72748     -1.93982      8.22345        -0.032421     -0.040217      0.017773
      0.75563     -1.94227     11.43809        -0.009200     -0.007620     -0.005517
      0.88537     -4.99727      8.30615         0.009849     -0.036635      0.056955
      2.09071      0.23234      3.36451         0.026174      0.049143     -0.199216
      4.93010      1.87995      6.46353         0.012165      0.006959     -0.020442
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.91957880 eV

  ML energy  without entropy=     -319.91957880  ML energy(sigma->0) =     -319.91957880

      MLFF:  cpu time      0.0099: real time      0.0173
     LOOP+:  cpu time      0.0099: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.49032438 E(eV): -.31991958E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      312  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39581   -12.02556   -11.82217     1.17162    -0.51015    -0.27412
  in kB     -26.67546   -23.94685   -23.54183     2.33308    -1.01587    -0.54586
  external pressure =      -24.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.72 kB
  Total+kin.   -26.675     -23.947     -23.542       2.333      -1.016      -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)
 -----------------------------------------------------------------------------------
      2.12611      0.23298      6.54014         0.027124      0.063547      0.217402
     -3.68731      2.61171      9.63000        -0.209667     -0.236737     -0.203967
      1.36646     -1.99971      4.81676         0.186338      0.412041      0.041919
      0.32532     -1.94890      5.15753         0.046612      0.071112      0.016521
      1.44690     -2.37747      3.79777         0.015306      0.061828      0.023522
      1.97391     -2.58085      5.51170         0.044620      0.082574     -0.002892
     -5.02700     -1.76599      9.71606        -0.002715     -0.011787     -0.016757
     -4.20254     -3.38031      7.78985         0.005170     -0.006528      0.000412
     -3.33464     -0.87226      7.86877         0.015616     -0.033377     -0.016132
     -1.74843      0.12018      9.79131         0.054217     -0.077192     -0.003581
     -1.74509      1.34170      2.42586        -0.010159     -0.016889      0.004784
     -1.70856      1.11285      7.33825         0.039251     -0.057301     -0.036867
     -1.04244      1.89797      4.89524        -0.031524      0.022757      0.001112
     -0.78062      3.52095      6.96710         0.042243     -0.003626      0.002524
     -0.73698     -1.33747      7.78455         0.014043     -0.004639     -0.013862
     -0.52704     -1.04580     11.90109        -0.000781     -0.012155      0.008995
     -4.55445      1.87127      9.65699        -0.352492     -0.235317      0.042558
      0.72124     -3.49674      7.70721        -0.029251     -0.023807      0.079780
      0.84414      5.57287      6.65961        -0.002280      0.008988      0.000339
      0.77243      1.09508      3.10107        -0.027913     -0.009440      0.100930
      0.88166     -1.86594      9.83202         0.006214      0.010967      0.004253
      0.88107      1.42085      6.66930        -0.008686     -0.007321     -0.103731
      1.47762     -4.92361      9.80638         0.029479     -0.009874      0.015828
      1.92785     -1.14674      7.53570         0.003653     -0.003104      0.045302
      1.92548     -0.59397      4.84099         0.114453      0.214794     -0.024500
     -2.09244      1.04907     12.23449        -0.010555     -0.045545      0.047084
     -5.85333     -1.32998      7.23980        -0.002353     -0.009373     -0.004172
     -1.74480      5.95879      7.15770         0.020147      0.031597     -0.093708
      3.38110      1.18405      3.42673         0.028045     -0.052835      0.200254
      3.69223      0.89387      6.58974         0.011842     -0.002945     -0.089936
      4.54000      3.38938      6.98984        -0.015717     -0.006717     -0.003091
     -4.60343     -1.83953      8.14696        -0.000567     -0.007531     -0.020988
     -1.87296     -0.25194      8.20093         0.009097     -0.042850     -0.011058
     -1.86671     -0.30540     11.36198         0.013243     -0.013034      0.005048
     -0.65927      5.02618      6.37997         0.050845     -0.043264     -0.061342
     -0.61086      1.96343      6.47246        -0.023070      0.001547     -0.023219
     -0.57447      1.97188      3.34325        -0.057248      0.018566      0.019592
      0.72746     -1.93985      8.22346        -0.032160     -0.040102      0.018043
      0.75563     -1.94228     11.43808        -0.009187     -0.007696     -0.005350
      0.88537     -4.99729      8.30619         0.009894     -0.036769      0.057133
      2.09073      0.23237      3.36437         0.026606      0.050520     -0.197810
      4.93011      1.87995      6.46351         0.012265      0.006915     -0.020372
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.92091242 eV

  ML energy  without entropy=     -319.92091242  ML energy(sigma->0) =     -319.92091242

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.49200342 E(eV): -.31992091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      313  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38689   -12.01224   -11.81225     1.17282    -0.51211    -0.27444
  in kB     -26.65770   -23.92033   -23.52206     2.33548    -1.01979    -0.54651
  external pressure =      -24.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.70 kB
  Total+kin.   -26.658     -23.920     -23.522       2.336      -1.020      -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)
 -----------------------------------------------------------------------------------
      2.12613      0.23303      6.54031         0.027351      0.063994      0.215789
     -3.68767      2.61129      9.62964        -0.210124     -0.234802     -0.203788
      1.36679     -1.99898      4.81684         0.183519      0.405121      0.042005
      0.32565     -1.94840      5.15765         0.046036      0.070814      0.016689
      1.44701     -2.37703      3.79794         0.015108      0.061300      0.023118
      1.97422     -2.58026      5.51168         0.044506      0.081697     -0.002662
     -5.02701     -1.76601      9.71604        -0.002645     -0.011930     -0.016836
     -4.20254     -3.38032      7.78986         0.005050     -0.006528      0.000286
     -3.33462     -0.87231      7.86875         0.015566     -0.033232     -0.016074
     -1.74836      0.12007      9.79131         0.054152     -0.077055     -0.003591
     -1.74511      1.34168      2.42586        -0.010175     -0.016772      0.004901
     -1.70851      1.11277      7.33820         0.038949     -0.057116     -0.036689
     -1.04248      1.89800      4.89524        -0.032002      0.022961      0.001076
     -0.78056      3.52094      6.96710         0.042141     -0.003580      0.002591
     -0.73696     -1.33748      7.78453         0.014001     -0.004848     -0.014035
     -0.52705     -1.04582     11.90110        -0.000754     -0.012196      0.009105
     -4.55492      1.87096      9.65704        -0.351229     -0.234516      0.042532
      0.72120     -3.49677      7.70732        -0.029154     -0.023809      0.079275
      0.84414      5.57289      6.65961        -0.002140      0.008780      0.000226
      0.77239      1.09507      3.10121        -0.027964     -0.009161      0.099700
      0.88167     -1.86592      9.83203         0.006136      0.010976      0.004380
      0.88106      1.42084      6.66916        -0.008748     -0.006970     -0.102842
      1.47766     -4.92362      9.80640         0.030019     -0.009647      0.015825
      1.92786     -1.14674      7.53576         0.003646     -0.003024      0.045269
      1.92563     -0.59369      4.84096         0.115501      0.216647     -0.023653
     -2.09245      1.04901     12.23455        -0.010456     -0.045370      0.046808
     -5.85334     -1.32999      7.23980        -0.002337     -0.009344     -0.004209
     -1.74477      5.95883      7.15757         0.019935      0.031953     -0.093447
      3.38114      1.18398      3.42699         0.028442     -0.051965      0.198573
      3.69224      0.89387      6.58963         0.012162     -0.002805     -0.088900
      4.53998      3.38937      6.98984        -0.015632     -0.006659     -0.003065
     -4.60343     -1.83953      8.14695        -0.000531     -0.007684     -0.021145
     -1.87296     -0.25197      8.20092         0.009314     -0.043012     -0.011175
     -1.86670     -0.30541     11.36199         0.013261     -0.013152      0.005184
     -0.65923      5.02615      6.37992         0.050568     -0.042849     -0.061134
     -0.61087      1.96343      6.47244        -0.022862      0.001370     -0.023401
     -0.57451      1.97189      3.34327        -0.056908      0.018298      0.019582
      0.72744     -1.93988      8.22347        -0.031893     -0.039984      0.018308
      0.75562     -1.94228     11.43808        -0.009173     -0.007770     -0.005180
      0.88538     -4.99732      8.30623         0.009956     -0.036890      0.057302
      2.09075      0.23241      3.36422         0.027032      0.051882     -0.196400
      4.93012      1.87996      6.46350         0.012371      0.006876     -0.020299
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.92224048 eV

  ML energy  without entropy=     -319.92224048  ML energy(sigma->0) =     -319.92224048

      MLFF:  cpu time      0.0099: real time      0.0367
     LOOP+:  cpu time      0.0099: real time      0.0367

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.49368638 E(eV): -.31992224E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      314  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37784   -11.99909   -11.80226     1.17396    -0.51405    -0.27486
  in kB     -26.63968   -23.89412   -23.50218     2.33775    -1.02364    -0.54734
  external pressure =      -24.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.68 kB
  Total+kin.   -26.640     -23.894     -23.502       2.338      -1.024      -0.547
  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)
 -----------------------------------------------------------------------------------
      2.12615      0.23308      6.54048         0.027576      0.064433      0.214175
     -3.68805      2.61087      9.62928        -0.210573     -0.232874     -0.203599
      1.36711     -1.99825      4.81691         0.180788      0.398331      0.042057
      0.32598     -1.94790      5.15776         0.045468      0.070507      0.016853
      1.44711     -2.37660      3.79810         0.014907      0.060774      0.022727
      1.97454     -2.57968      5.51166         0.044379      0.080820     -0.002440
     -5.02701     -1.76602      9.71602        -0.002574     -0.012073     -0.016911
     -4.20253     -3.38033      7.78986         0.004931     -0.006529      0.000158
     -3.33460     -0.87235      7.86873         0.015515     -0.033084     -0.016016
     -1.74828      0.11997      9.79131         0.054083     -0.076913     -0.003601
     -1.74512      1.34166      2.42587        -0.010188     -0.016654      0.005019
     -1.70846      1.11270      7.33815         0.038645     -0.056928     -0.036510
     -1.04253      1.89803      4.89524        -0.032476      0.023163      0.001039
     -0.78050      3.52094      6.96711         0.042035     -0.003533      0.002656
     -0.73694     -1.33749      7.78451         0.013959     -0.005059     -0.014208
     -0.52705     -1.04584     11.90111        -0.000727     -0.012236      0.009216
     -4.55538      1.87065      9.65710        -0.349963     -0.233718      0.042505
      0.72116     -3.49680      7.70743        -0.029052     -0.023809      0.078766
      0.84414      5.57290      6.65961        -0.002001      0.008570      0.000113
      0.77235      1.09506      3.10134        -0.028007     -0.008883      0.098465
      0.88168     -1.86591      9.83203         0.006057      0.010983      0.004506
      0.88105      1.42083      6.66903        -0.008805     -0.006621     -0.101947
      1.47770     -4.92364      9.80642         0.030557     -0.009421      0.015822
      1.92786     -1.14675      7.53582         0.003637     -0.002936      0.045229
      1.92578     -0.59341      4.84093         0.116490      0.218338     -0.022815
     -2.09246      1.04895     12.23461        -0.010357     -0.045191      0.046529
     -5.85334     -1.33001      7.23979        -0.002321     -0.009315     -0.004245
     -1.74475      5.95887      7.15745         0.019727      0.032311     -0.093173
      3.38118      1.18391      3.42726         0.028828     -0.051093      0.196879
      3.69226      0.89386      6.58951         0.012479     -0.002667     -0.087858
      4.53996      3.38936      6.98984        -0.015546     -0.006604     -0.003039
     -4.60343     -1.83954      8.14693        -0.000493     -0.007835     -0.021301
     -1.87295     -0.25201      8.20091         0.009499     -0.043154     -0.011257
     -1.86669     -0.30542     11.36199         0.013280     -0.013270      0.005317
     -0.65919      5.02611      6.37987         0.050282     -0.042428     -0.060918
     -0.61089      1.96343      6.47243        -0.022661      0.001199     -0.023578
     -0.57456      1.97191      3.34328        -0.056570      0.018034      0.019570
      0.72741     -1.93991      8.22349        -0.031619     -0.039865      0.018566
      0.75561     -1.94229     11.43807        -0.009158     -0.007842     -0.005008
      0.88539     -4.99735      8.30627         0.010034     -0.036997      0.057463
      2.09077      0.23245      3.36407         0.027453      0.053228     -0.194984
      4.93013      1.87996      6.46348         0.012484      0.006840     -0.020222
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.92356311 eV

  ML energy  without entropy=     -319.92356311  ML energy(sigma->0) =     -319.92356311

      MLFF:  cpu time      0.0100: real time      0.0178
     LOOP+:  cpu time      0.0100: real time      0.0178

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.49537327 E(eV): -.31992356E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      315  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36876   -11.98611   -11.79233     1.17510    -0.51600    -0.27526
  in kB     -26.62159   -23.86829   -23.48240     2.34000    -1.02753    -0.54813
  external pressure =      -24.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.66 kB
  Total+kin.   -26.621     -23.868     -23.482       2.340      -1.027      -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)
 -----------------------------------------------------------------------------------
      2.12617      0.23313      6.54066         0.027796      0.064863      0.212562
     -3.68842      2.61045      9.62892        -0.211015     -0.230951     -0.203402
      1.36744     -1.99753      4.81699         0.178112      0.391685      0.042108
      0.32631     -1.94739      5.15788         0.044909      0.070192      0.017012
      1.44722     -2.37616      3.79827         0.014703      0.060249      0.022346
      1.97486     -2.57909      5.51164         0.044241      0.079943     -0.002227
     -5.02701     -1.76604      9.71600        -0.002502     -0.012217     -0.016984
     -4.20252     -3.38034      7.78986         0.004811     -0.006532      0.000029
     -3.33457     -0.87240      7.86871         0.015463     -0.032935     -0.015956
     -1.74821      0.11987      9.79130         0.054011     -0.076767     -0.003611
     -1.74513      1.34164      2.42587        -0.010201     -0.016536      0.005137
     -1.70841      1.11262      7.33810         0.038339     -0.056734     -0.036329
     -1.04257      1.89806      4.89525        -0.032947      0.023363      0.001001
     -0.78045      3.52093      6.96711         0.041924     -0.003484      0.002719
     -0.73692     -1.33749      7.78449         0.013916     -0.005271     -0.014381
     -0.52705     -1.04585     11.90112        -0.000701     -0.012276      0.009328
     -4.55586      1.87033      9.65716        -0.348696     -0.232922      0.042477
      0.72112     -3.49683      7.70753        -0.028947     -0.023806      0.078253
      0.84413      5.57291      6.65961        -0.001862      0.008358     -0.000000
      0.77231      1.09505      3.10147        -0.028041     -0.008607      0.097227
      0.88169     -1.86589      9.83204         0.005976      0.010989      0.004631
      0.88103      1.42082      6.66889        -0.008856     -0.006273     -0.101048
      1.47774     -4.92365      9.80644         0.031094     -0.009195      0.015818
      1.92787     -1.14675      7.53588         0.003626     -0.002842      0.045182
      1.92594     -0.59311      4.84089         0.117420      0.219868     -0.021985
     -2.09248      1.04889     12.23468        -0.010257     -0.045008      0.046247
     -5.85334     -1.33002      7.23979        -0.002303     -0.009285     -0.004282
     -1.74472      5.95892      7.15732         0.019522      0.032673     -0.092886
      3.38122      1.18384      3.42753         0.029201     -0.050220      0.195174
      3.69228      0.89386      6.58939         0.012791     -0.002531     -0.086811
      4.53993      3.38935      6.98983        -0.015460     -0.006549     -0.003012
     -4.60343     -1.83955      8.14691        -0.000455     -0.007985     -0.021456
     -1.87294     -0.25204      8.20091         0.009683     -0.043294     -0.011338
     -1.86668     -0.30543     11.36199         0.013298     -0.013387      0.005448
     -0.65915      5.02608      6.37983         0.049987     -0.042001     -0.060696
     -0.61091      1.96343      6.47241        -0.022465      0.001032     -0.023749
     -0.57460      1.97192      3.34330        -0.056233      0.017773      0.019556
      0.72739     -1.93994      8.22350        -0.031340     -0.039743      0.018819
      0.75561     -1.94229     11.43807        -0.009143     -0.007913     -0.004832
      0.88540     -4.99738      8.30632         0.010129     -0.037090      0.057615
      2.09079      0.23249      3.36392         0.027867      0.054558     -0.193562
      4.93014      1.87997      6.46347         0.012603      0.006809     -0.020141
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.92488041 eV

  ML energy  without entropy=     -319.92488041  ML energy(sigma->0) =     -319.92488041

      MLFF:  cpu time      0.0110: real time      0.0121
     LOOP+:  cpu time      0.0110: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.49706409 E(eV): -.31992488E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      316  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35964   -11.97333   -11.78245     1.17622    -0.51798    -0.27564
  in kB     -26.60344   -23.84284   -23.46273     2.34225    -1.03146    -0.54889
  external pressure =      -24.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.64 kB
  Total+kin.   -26.603     -23.843     -23.463       2.342      -1.031      -0.549
  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)
 -----------------------------------------------------------------------------------
      2.12619      0.23319      6.54083         0.028014      0.065283      0.210950
     -3.68880      2.61003      9.62855        -0.211449     -0.229036     -0.203196
      1.36777     -1.99682      4.81706         0.175488      0.385183      0.042159
      0.32664     -1.94688      5.15801         0.044358      0.069869      0.017167
      1.44733     -2.37572      3.79843         0.014496      0.059725      0.021976
      1.97518     -2.57851      5.51162         0.044091      0.079065     -0.002022
     -5.02702     -1.76606      9.71597        -0.002431     -0.012361     -0.017054
     -4.20252     -3.38035      7.78986         0.004692     -0.006537     -0.000101
     -3.33455     -0.87244      7.86869         0.015409     -0.032784     -0.015895
     -1.74814      0.11976      9.79130         0.053935     -0.076615     -0.003621
     -1.74515      1.34161      2.42588        -0.010212     -0.016417      0.005256
     -1.70836      1.11254      7.33805         0.038032     -0.056536     -0.036146
     -1.04261      1.89809      4.89525        -0.033414      0.023561      0.000963
     -0.78039      3.52093      6.96711         0.041810     -0.003433      0.002782
     -0.73690     -1.33750      7.78447         0.013873     -0.005485     -0.014554
     -0.52705     -1.04587     11.90113        -0.000674     -0.012316      0.009442
     -4.55633      1.87002      9.65721        -0.347426     -0.232128      0.042448
      0.72108     -3.49687      7.70764        -0.028837     -0.023801      0.077737
      0.84413      5.57292      6.65961        -0.001725      0.008145     -0.000114
      0.77228      1.09504      3.10161        -0.028066     -0.008333      0.095984
      0.88169     -1.86588      9.83204         0.005894      0.010995      0.004754
      0.88102      1.42081      6.66875        -0.008903     -0.005927     -0.100145
      1.47778     -4.92366      9.80646         0.031628     -0.008969      0.015813
      1.92787     -1.14676      7.53594         0.003614     -0.002740      0.045128
      1.92610     -0.59282      4.84086         0.118294      0.221242     -0.021165
     -2.09249      1.04882     12.23474        -0.010156     -0.044823      0.045962
     -5.85334     -1.33003      7.23978        -0.002285     -0.009254     -0.004319
     -1.74469      5.95896      7.15720         0.019321      0.033037     -0.092587
      3.38126      1.18378      3.42779         0.029561     -0.049347      0.193458
      3.69229      0.89385      6.58927         0.013099     -0.002396     -0.085758
      4.53991      3.38934      6.98983        -0.015372     -0.006496     -0.002986
     -4.60343     -1.83955      8.14690        -0.000416     -0.008135     -0.021610
     -1.87294     -0.25207      8.20090         0.009868     -0.043431     -0.011417
     -1.86667     -0.30544     11.36200         0.013317     -0.013503      0.005576
     -0.65911      5.02605      6.37978         0.049683     -0.041568     -0.060466
     -0.61093      1.96343      6.47239        -0.022275      0.000870     -0.023914
     -0.57464      1.97193      3.34331        -0.055898      0.017516      0.019539
      0.72736     -1.93997      8.22352        -0.031055     -0.039620      0.019065
      0.75560     -1.94230     11.43807        -0.009128     -0.007982     -0.004654
      0.88540     -4.99740      8.30636         0.010240     -0.037170      0.057759
      2.09081      0.23253      3.36377         0.028274      0.055870     -0.192135
      4.93015      1.87997      6.46345         0.012729      0.006781     -0.020056
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.92619247 eV

  ML energy  without entropy=     -319.92619247  ML energy(sigma->0) =     -319.92619247

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.49875883 E(eV): -.31992619E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      317  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35050   -11.96074   -11.77263     1.17735    -0.51997    -0.27601
  in kB     -26.58523   -23.81776   -23.44318     2.34449    -1.03543    -0.54962
  external pressure =      -24.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.62 kB
  Total+kin.   -26.585     -23.818     -23.443       2.345      -1.035      -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)
 -----------------------------------------------------------------------------------
      2.12622      0.23324      6.54100         0.028228      0.065694      0.209338
     -3.68919      2.60961      9.62818        -0.211875     -0.227128     -0.202981
      1.36809     -1.99610      4.81714         0.172916      0.378823      0.042210
      0.32697     -1.94637      5.15813         0.043817      0.069539      0.017317
      1.44744     -2.37528      3.79860         0.014287      0.059203      0.021616
      1.97550     -2.57793      5.51161         0.043930      0.078188     -0.001825
     -5.02702     -1.76607      9.71595        -0.002358     -0.012505     -0.017120
     -4.20251     -3.38036      7.78986         0.004573     -0.006544     -0.000233
     -3.33453     -0.87249      7.86866         0.015355     -0.032630     -0.015833
     -1.74806      0.11966      9.79129         0.053856     -0.076459     -0.003631
     -1.74516      1.34159      2.42589        -0.010222     -0.016299      0.005376
     -1.70830      1.11247      7.33800         0.037725     -0.056334     -0.035962
     -1.04266      1.89813      4.89525        -0.033877      0.023757      0.000923
     -0.78033      3.52092      6.96712         0.041692     -0.003381      0.002842
     -0.73688     -1.33751      7.78445         0.013829     -0.005700     -0.014727
     -0.52705     -1.04589     11.90115        -0.000649     -0.012355      0.009557
     -4.55681      1.86970      9.65727        -0.346156     -0.231336      0.042419
      0.72104     -3.49690      7.70775        -0.028724     -0.023793      0.077217
      0.84413      5.57293      6.65961        -0.001588      0.007930     -0.000228
      0.77224      1.09502      3.10174        -0.028082     -0.008061      0.094738
      0.88170     -1.86586      9.83205         0.005810      0.010999      0.004877
      0.88101      1.42080      6.66861        -0.008944     -0.005583     -0.099237
      1.47782     -4.92367      9.80648         0.032159     -0.008744      0.015808
      1.92788     -1.14676      7.53600         0.003600     -0.002631      0.045067
      1.92626     -0.59251      4.84083         0.119112      0.222463     -0.020355
     -2.09251      1.04876     12.23480        -0.010055     -0.044634      0.045674
     -5.85335     -1.33004      7.23977        -0.002266     -0.009223     -0.004357
     -1.74467      5.95901      7.15707         0.019124      0.033404     -0.092276
      3.38130      1.18371      3.42806         0.029909     -0.048472      0.191731
      3.69231      0.89385      6.58915         0.013403     -0.002264     -0.084700
      4.53989      3.38933      6.98982        -0.015283     -0.006444     -0.002959
     -4.60343     -1.83956      8.14688        -0.000376     -0.008283     -0.021763
     -1.87293     -0.25211      8.20089         0.010053     -0.043565     -0.011496
     -1.86666     -0.30545     11.36200         0.013336     -0.013618      0.005702
     -0.65907      5.02602      6.37973         0.049370     -0.041130     -0.060229
     -0.61094      1.96344      6.47237        -0.022092      0.000714     -0.024073
     -0.57469      1.97195      3.34333        -0.055564      0.017262      0.019520
      0.72734     -1.94000      8.22353        -0.030765     -0.039494      0.019304
      0.75559     -1.94231     11.43806        -0.009112     -0.008049     -0.004473
      0.88541     -4.99743      8.30641         0.010369     -0.037236      0.057893
      2.09083      0.23257      3.36362         0.028676      0.057163     -0.190702
      4.93016      1.87998      6.46343         0.012860      0.006757     -0.019968
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.92749937 eV

  ML energy  without entropy=     -319.92749937  ML energy(sigma->0) =     -319.92749937

      MLFF:  cpu time      0.0112: real time      0.0118
     LOOP+:  cpu time      0.0112: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.50045751 E(eV): -.31992750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      318  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.34132   -11.94833   -11.76288     1.17847    -0.52198    -0.27635
  in kB     -26.56696   -23.79306   -23.42375     2.34672    -1.03943    -0.55031
  external pressure =      -24.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.59 kB
  Total+kin.   -26.567     -23.793     -23.424       2.347      -1.039      -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)
 -----------------------------------------------------------------------------------
      2.12624      0.23329      6.54117         0.028437      0.066094      0.207728
     -3.68958      2.60919      9.62780        -0.212294     -0.225227     -0.202758
      1.36841     -1.99540      4.81722         0.170395      0.372602      0.042260
      0.32729     -1.94585      5.15826         0.043285      0.069200      0.017464
      1.44754     -2.37484      3.79876         0.014075      0.058682      0.021267
      1.97583     -2.57735      5.51159         0.043759      0.077312     -0.001636
     -5.02702     -1.76609      9.71593        -0.002286     -0.012650     -0.017184
     -4.20250     -3.38037      7.78986         0.004454     -0.006553     -0.000367
     -3.33451     -0.87253      7.86864         0.015299     -0.032475     -0.015770
     -1.74799      0.11955      9.79129         0.053773     -0.076299     -0.003640
     -1.74518      1.34157      2.42590        -0.010230     -0.016181      0.005496
     -1.70825      1.11239      7.33795         0.037416     -0.056127     -0.035777
     -1.04271      1.89816      4.89525        -0.034335      0.023951      0.000884
     -0.78027      3.52092      6.96712         0.041570     -0.003328      0.002901
     -0.73687     -1.33751      7.78443         0.013784     -0.005916     -0.014899
     -0.52705     -1.04590     11.90116        -0.000624     -0.012394      0.009673
     -4.55729      1.86938      9.65733        -0.344883     -0.230547      0.042388
      0.72100     -3.49693      7.70785        -0.028607     -0.023783      0.076695
      0.84413      5.57294      6.65961        -0.001453      0.007714     -0.000342
      0.77220      1.09501      3.10187        -0.028089     -0.007790      0.093490
      0.88171     -1.86585      9.83206         0.005725      0.011002      0.004999
      0.88100      1.42079      6.66847        -0.008980     -0.005241     -0.098326
      1.47787     -4.92369      9.80651         0.032688     -0.008519      0.015802
      1.92788     -1.14676      7.53606         0.003585     -0.002515      0.045000
      1.92642     -0.59221      4.84080         0.119875      0.223534     -0.019556
     -2.09252      1.04870     12.23487        -0.009953     -0.044442      0.045383
     -5.85335     -1.33006      7.23977        -0.002246     -0.009191     -0.004394
     -1.74464      5.95905      7.15694         0.018931      0.033773     -0.091953
      3.38134      1.18364      3.42833         0.030244     -0.047597      0.189995
      3.69233      0.89385      6.58903         0.013702     -0.002133     -0.083638
      4.53987      3.38932      6.98982        -0.015193     -0.006394     -0.002933
     -4.60343     -1.83956      8.14686        -0.000334     -0.008430     -0.021915
     -1.87292     -0.25214      8.20088         0.010237     -0.043696     -0.011573
     -1.86665     -0.30546     11.36201         0.013355     -0.013733      0.005824
     -0.65904      5.02598      6.37968         0.049049     -0.040687     -0.059986
     -0.61096      1.96344      6.47235        -0.021914      0.000563     -0.024227
     -0.57473      1.97196      3.34334        -0.055232      0.017012      0.019499
      0.72731     -1.94003      8.22354        -0.030468     -0.039366      0.019537
      0.75558     -1.94231     11.43806        -0.009096     -0.008114     -0.004290
      0.88542     -4.99746      8.30645         0.010513     -0.037289      0.058019
      2.09085      0.23262      3.36346         0.029070      0.058437     -0.189263
      4.93017      1.87999      6.46342         0.012997      0.006738     -0.019875
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.92880121 eV

  ML energy  without entropy=     -319.92880121  ML energy(sigma->0) =     -319.92880121

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.50216011 E(eV): -.31992880E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      319  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.33212   -11.93612   -11.75319     1.17959    -0.52400    -0.27668
  in kB     -26.54864   -23.76874   -23.40447     2.34894    -1.04345    -0.55096
  external pressure =      -24.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.57 kB
  Total+kin.   -26.548     -23.768     -23.404       2.349      -1.043      -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)
 -----------------------------------------------------------------------------------
      2.12626      0.23335      6.54135         0.028644      0.066485      0.206119
     -3.68998      2.60877      9.62742        -0.212705     -0.223334     -0.202526
      1.36873     -1.99469      4.81730         0.167924      0.366520      0.042311
      0.32762     -1.94533      5.15839         0.042761      0.068852      0.017608
      1.44765     -2.37440      3.79892         0.013861      0.058164      0.020927
      1.97616     -2.57677      5.51158         0.043576      0.076436     -0.001455
     -5.02703     -1.76611      9.71590        -0.002213     -0.012794     -0.017244
     -4.20250     -3.38037      7.78986         0.004335     -0.006563     -0.000502
     -3.33449     -0.87258      7.86862         0.015242     -0.032318     -0.015706
     -1.74791      0.11945      9.79128         0.053686     -0.076133     -0.003649
     -1.74519      1.34155      2.42590        -0.010237     -0.016063      0.005617
     -1.70820      1.11231      7.33790         0.037106     -0.055916     -0.035590
     -1.04275      1.89819      4.89525        -0.034789      0.024143      0.000844
     -0.78022      3.52091      6.96713         0.041444     -0.003272      0.002958
     -0.73685     -1.33752      7.78441         0.013738     -0.006134     -0.015071
     -0.52705     -1.04592     11.90117        -0.000599     -0.012432      0.009791
     -4.55777      1.86905      9.65739        -0.343610     -0.229760      0.042357
      0.72096     -3.49697      7.70796        -0.028485     -0.023770      0.076169
      0.84412      5.57296      6.65961        -0.001318      0.007497     -0.000456
      0.77216      1.09500      3.10200        -0.028087     -0.007522      0.092239
      0.88172     -1.86583      9.83206         0.005638      0.011005      0.005119
      0.88098      1.42078      6.66834        -0.009011     -0.004900     -0.097412
      1.47791     -4.92370      9.80653         0.033214     -0.008294      0.015795
      1.92789     -1.14677      7.53613         0.003568     -0.002392      0.044927
      1.92659     -0.59190      4.84078         0.120584      0.224458     -0.018768
     -2.09253      1.04864     12.23493        -0.009850     -0.044247      0.045088
     -5.85335     -1.33007      7.23976        -0.002225     -0.009159     -0.004431
     -1.74461      5.95910      7.15681         0.018742      0.034144     -0.091618
      3.38138      1.18357      3.42859         0.030568     -0.046719      0.188247
      3.69235      0.89385      6.58891         0.013997     -0.002005     -0.082572
      4.53985      3.38932      6.98982        -0.015102     -0.006345     -0.002906
     -4.60343     -1.83957      8.14685        -0.000292     -0.008575     -0.022066
     -1.87291     -0.25218      8.20087         0.010422     -0.043825     -0.011649
     -1.86664     -0.30547     11.36201         0.013374     -0.013848      0.005944
     -0.65900      5.02595      6.37964         0.048719     -0.040238     -0.059735
     -0.61098      1.96344      6.47233        -0.021743      0.000418     -0.024374
     -0.57478      1.97198      3.34336        -0.054902      0.016767      0.019475
      0.72729     -1.94007      8.22356        -0.030167     -0.039236      0.019763
      0.75558     -1.94232     11.43806        -0.009079     -0.008178     -0.004105
      0.88543     -4.99749      8.30650         0.010674     -0.037327      0.058135
      2.09088      0.23266      3.36331         0.029457      0.059690     -0.187818
      4.93018      1.87999      6.46340         0.013141      0.006721     -0.019778
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.93009806 eV

  ML energy  without entropy=     -319.93009806  ML energy(sigma->0) =     -319.93009806

      MLFF:  cpu time      0.0098: real time      0.0159
     LOOP+:  cpu time      0.0098: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.50386665 E(eV): -.31993010E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      320  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.32289   -11.92408   -11.74356     1.18070    -0.52604    -0.27699
  in kB     -26.53026   -23.74477   -23.38530     2.35117    -1.04752    -0.55157
  external pressure =      -24.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.55 kB
  Total+kin.   -26.530     -23.745     -23.385       2.351      -1.047      -0.552
  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)
 -----------------------------------------------------------------------------------
      2.12629      0.23340      6.54152         0.028846      0.066864      0.204512
     -3.69038      2.60834      9.62704        -0.213108     -0.221450     -0.202286
      1.36905     -1.99400      4.81738         0.165503      0.360574      0.042360
      0.32794     -1.94481      5.15852         0.042247      0.068500      0.017745
      1.44775     -2.37396      3.79908         0.013644      0.057647      0.020598
      1.97649     -2.57618      5.51157         0.043384      0.075562     -0.001282
     -5.02703     -1.76613      9.71588        -0.002140     -0.012939     -0.017302
     -4.20249     -3.38038      7.78985         0.004216     -0.006575     -0.000638
     -3.33447     -0.87262      7.86860         0.015184     -0.032159     -0.015641
     -1.74784      0.11934      9.79128         0.053597     -0.075964     -0.003657
     -1.74520      1.34152      2.42591        -0.010242     -0.015946      0.005738
     -1.70815      1.11223      7.33785         0.036795     -0.055700     -0.035402
     -1.04280      1.89823      4.89525        -0.035238      0.024333      0.000803
     -0.78016      3.52091      6.96713         0.041314     -0.003216      0.003013
     -0.73683     -1.33753      7.78439         0.013692     -0.006352     -0.015242
     -0.52705     -1.04594     11.90119        -0.000575     -0.012469      0.009909
     -4.55826      1.86873      9.65745        -0.342336     -0.228976      0.042325
      0.72092     -3.49700      7.70807        -0.028359     -0.023754      0.075641
      0.84412      5.57297      6.65961        -0.001185      0.007278     -0.000571
      0.77212      1.09499      3.10213        -0.028077     -0.007256      0.090987
      0.88173     -1.86582      9.83207         0.005550      0.011006      0.005238
      0.88097      1.42078      6.66820        -0.009038     -0.004562     -0.096495
      1.47796     -4.92371      9.80655         0.033736     -0.008070      0.015789
      1.92789     -1.14677      7.53619         0.003550     -0.002262      0.044847
      1.92676     -0.59158      4.84075         0.121240      0.225239     -0.017992
     -2.09255      1.04858     12.23500        -0.009746     -0.044049      0.044791
     -5.85336     -1.33008      7.23976        -0.002204     -0.009126     -0.004468
     -1.74459      5.95915      7.15668         0.018558      0.034517     -0.091272
      3.38142      1.18350      3.42886         0.030878     -0.045844      0.186492
      3.69237      0.89384      6.58880         0.014287     -0.001878     -0.081503
      4.53983      3.38931      6.98981        -0.015009     -0.006297     -0.002880
     -4.60343     -1.83958      8.14683        -0.000248     -0.008720     -0.022214
     -1.87290     -0.25221      8.20086         0.010606     -0.043950     -0.011724
     -1.86662     -0.30548     11.36202         0.013394     -0.013961      0.006061
     -0.65896      5.02592      6.37959         0.048381     -0.039785     -0.059477
     -0.61100      1.96344      6.47231        -0.021578      0.000278     -0.024516
     -0.57482      1.97199      3.34337        -0.054574      0.016525      0.019449
      0.72726     -1.94010      8.22358        -0.029859     -0.039104      0.019982
      0.75557     -1.94233     11.43805        -0.009061     -0.008240     -0.003917
      0.88544     -4.99752      8.30655         0.010852     -0.037352      0.058243
      2.09090      0.23271      3.36316         0.029837      0.060923     -0.186367
      4.93019      1.88000      6.46339         0.013290      0.006709     -0.019678
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.93139001 eV

  ML energy  without entropy=     -319.93139001  ML energy(sigma->0) =     -319.93139001

      MLFF:  cpu time      0.0100: real time      0.0371
     LOOP+:  cpu time      0.0100: real time      0.0371

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.50557712 E(eV): -.31993139E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      321  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.31364   -11.91223   -11.73401     1.18182    -0.52809    -0.27728
  in kB     -26.51183   -23.72117   -23.36627     2.35340    -1.05161    -0.55215
  external pressure =      -24.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.53 kB
  Total+kin.   -26.512     -23.721     -23.366       2.354      -1.052      -0.552
  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)
 -----------------------------------------------------------------------------------
      2.12631      0.23346      6.54169         0.029044      0.067233      0.202907
     -3.69078      2.60792      9.62666        -0.213504     -0.219575     -0.202038
      1.36937     -1.99330      4.81746         0.163130      0.354760      0.042409
      0.32827     -1.94429      5.15865         0.041742      0.068142      0.017879
      1.44786     -2.37352      3.79924         0.013425      0.057132      0.020278
      1.97682     -2.57560      5.51156         0.043181      0.074689     -0.001116
     -5.02703     -1.76615      9.71585        -0.002067     -0.013083     -0.017356
     -4.20248     -3.38039      7.78985         0.004098     -0.006589     -0.000775
     -3.33445     -0.87267      7.86857         0.015124     -0.031997     -0.015574
     -1.74776      0.11923      9.79127         0.053504     -0.075789     -0.003665
     -1.74522      1.34150      2.42592        -0.010246     -0.015829      0.005859
     -1.70809      1.11215      7.33780         0.036484     -0.055481     -0.035212
     -1.04285      1.89826      4.89525        -0.035683      0.024520      0.000762
     -0.78010      3.52091      6.96713         0.041180     -0.003157      0.003067
     -0.73681     -1.33754      7.78437         0.013645     -0.006572     -0.015412
     -0.52705     -1.04596     11.90120        -0.000551     -0.012506      0.010029
     -4.55875      1.86840      9.65751        -0.341061     -0.228195      0.042292
      0.72088     -3.49703      7.70818        -0.028229     -0.023736      0.075109
      0.84412      5.57298      6.65961        -0.001052      0.007059     -0.000685
      0.77208      1.09498      3.10227        -0.028058     -0.006992      0.089734
      0.88173     -1.86580      9.83208         0.005460      0.011006      0.005356
      0.88096      1.42077      6.66806        -0.009059     -0.004226     -0.095576
      1.47801     -4.92372      9.80657         0.034256     -0.007847      0.015781
      1.92790     -1.14677      7.53625         0.003530     -0.002125      0.044761
      1.92693     -0.59126      4.84072         0.121845      0.225880     -0.017228
     -2.09256      1.04851     12.23506        -0.009642     -0.043849      0.044491
     -5.85336     -1.33009      7.23975        -0.002181     -0.009092     -0.004506
     -1.74456      5.95920      7.15655         0.018378      0.034892     -0.090915
      3.38147      1.18344      3.42913         0.031175     -0.044968      0.184730
      3.69239      0.89384      6.58868         0.014572     -0.001753     -0.080430
      4.53981      3.38930      6.98981        -0.014916     -0.006250     -0.002853
     -4.60343     -1.83958      8.14681        -0.000204     -0.008863     -0.022361
     -1.87289     -0.25225      8.20085         0.010790     -0.044073     -0.011798
     -1.86661     -0.30549     11.36202         0.013413     -0.014074      0.006174
     -0.65892      5.02589      6.37954         0.048035     -0.039326     -0.059213
     -0.61101      1.96344      6.47229        -0.021419      0.000144     -0.024651
     -0.57487      1.97200      3.34339        -0.054247      0.016287      0.019421
      0.72724     -1.94013      8.22359        -0.029547     -0.038969      0.020193
      0.75556     -1.94233     11.43805        -0.009043     -0.008299     -0.003728
      0.88545     -4.99755      8.30659         0.011046     -0.037363      0.058341
      2.09092      0.23276      3.36301         0.030210      0.062134     -0.184910
      4.93020      1.88000      6.46337         0.013445      0.006700     -0.019574
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.93267713 eV

  ML energy  without entropy=     -319.93267713  ML energy(sigma->0) =     -319.93267713

      MLFF:  cpu time      0.0107: real time      0.0126
     LOOP+:  cpu time      0.0107: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.50729153 E(eV): -.31993268E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      322  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.30436   -11.90056   -11.72453     1.18294    -0.53016    -0.27755
  in kB     -26.49335   -23.69792   -23.34738     2.35563    -1.05572    -0.55269
  external pressure =      -24.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.51 kB
  Total+kin.   -26.493     -23.698     -23.347       2.356      -1.056      -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)
 -----------------------------------------------------------------------------------
      2.12633      0.23352      6.54187         0.029238      0.067591      0.201305
     -3.69119      2.60750      9.62627        -0.213891     -0.217708     -0.201781
      1.36969     -1.99261      4.81754         0.160804      0.349077      0.042457
      0.32859     -1.94376      5.15879         0.041245      0.067778      0.018008
      1.44796     -2.37307      3.79939         0.013204      0.056620      0.019968
      1.97715     -2.57503      5.51155         0.042969      0.073818     -0.000958
     -5.02704     -1.76616      9.71583        -0.001994     -0.013227     -0.017407
     -4.20248     -3.38040      7.78985         0.003980     -0.006604     -0.000914
     -3.33442     -0.87271      7.86855         0.015064     -0.031834     -0.015506
     -1.74768      0.11912      9.79126         0.053407     -0.075610     -0.003673
     -1.74523      1.34148      2.42593        -0.010248     -0.015712      0.005981
     -1.70804      1.11207      7.33775         0.036172     -0.055257     -0.035021
     -1.04290      1.89830      4.89525        -0.036122      0.024704      0.000720
     -0.78004      3.52090      6.96714         0.041042     -0.003097      0.003118
     -0.73679     -1.33755      7.78435         0.013598     -0.006792     -0.015582
     -0.52705     -1.04597     11.90122        -0.000528     -0.012543      0.010151
     -4.55924      1.86807      9.65757        -0.339786     -0.227418      0.042259
      0.72084     -3.49707      7.70829        -0.028095     -0.023714      0.074576
      0.84412      5.57299      6.65961        -0.000921      0.006838     -0.000800
      0.77204      1.09497      3.10240        -0.028030     -0.006730      0.088481
      0.88174     -1.86578      9.83209         0.005369      0.011005      0.005472
      0.88095      1.42076      6.66792        -0.009076     -0.003892     -0.094654
      1.47805     -4.92373      9.80660         0.034771     -0.007625      0.015773
      1.92790     -1.14678      7.53632         0.003509     -0.001981      0.044670
      1.92711     -0.59093      4.84070         0.122400      0.226387     -0.016476
     -2.09258      1.04845     12.23512        -0.009537     -0.043645      0.044187
     -5.85336     -1.33011      7.23974        -0.002158     -0.009058     -0.004543
     -1.74453      5.95925      7.15642         0.018203      0.035268     -0.090547
      3.38151      1.18337      3.42940         0.031460     -0.044092      0.182960
      3.69241      0.89384      6.58856         0.014853     -0.001630     -0.079354
      4.53979      3.38929      6.98980        -0.014822     -0.006205     -0.002826
     -4.60343     -1.83959      8.14679        -0.000158     -0.009005     -0.022507
     -1.87289     -0.25228      8.20084         0.010974     -0.044193     -0.011871
     -1.86660     -0.30550     11.36202         0.013432     -0.014187      0.006285
     -0.65888      5.02585      6.37949         0.047680     -0.038863     -0.058942
     -0.61103      1.96344      6.47227        -0.021266      0.000016     -0.024780
     -0.57491      1.97202      3.34340        -0.053922      0.016053      0.019391
      0.72722     -1.94016      8.22361        -0.029229     -0.038832      0.020398
      0.75556     -1.94234     11.43805        -0.009025     -0.008357     -0.003536
      0.88545     -4.99758      8.30664         0.011256     -0.037359      0.058430
      2.09095      0.23281      3.36286         0.030575      0.063322     -0.183446
      4.93021      1.88001      6.46335         0.013606      0.006695     -0.019466
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.93395949 eV

  ML energy  without entropy=     -319.93395949  ML energy(sigma->0) =     -319.93395949

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.50900989 E(eV): -.31993396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      323  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.29505   -11.88907   -11.71512     1.18406    -0.53223    -0.27780
  in kB     -26.47482   -23.67504   -23.32865     2.35786    -1.05985    -0.55319
  external pressure =      -24.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.49 kB
  Total+kin.   -26.475     -23.675     -23.329       2.358      -1.060      -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)
 -----------------------------------------------------------------------------------
      2.12636      0.23357      6.54204         0.029427      0.067938      0.199706
     -3.69160      2.60707      9.62588        -0.214271     -0.215851     -0.201517
      1.37000     -1.99193      4.81762         0.158525      0.343522      0.042503
      0.32891     -1.94324      5.15893         0.040756      0.067407      0.018133
      1.44807     -2.37263      3.79955         0.012982      0.056111      0.019667
      1.97749     -2.57445      5.51154         0.042747      0.072950     -0.000807
     -5.02704     -1.76618      9.71580        -0.001920     -0.013371     -0.017455
     -4.20247     -3.38041      7.78985         0.003863     -0.006621     -0.001055
     -3.33440     -0.87276      7.86853         0.015002     -0.031669     -0.015438
     -1.74761      0.11901      9.79126         0.053307     -0.075427     -0.003681
     -1.74525      1.34145      2.42594        -0.010249     -0.015596      0.006103
     -1.70799      1.11199      7.33770         0.035860     -0.055030     -0.034829
     -1.04295      1.89833      4.89526        -0.036555      0.024886      0.000679
     -0.77998      3.52090      6.96714         0.040900     -0.003036      0.003168
     -0.73677     -1.33756      7.78433         0.013550     -0.007014     -0.015751
     -0.52705     -1.04599     11.90123        -0.000505     -0.012579      0.010273
     -4.55974      1.86774      9.65763        -0.338510     -0.226643      0.042225
      0.72080     -3.49710      7.70840        -0.027956     -0.023690      0.074039
      0.84412      5.57300      6.65960        -0.000791      0.006616     -0.000915
      0.77200      1.09496      3.10253        -0.027995     -0.006470      0.087227
      0.88175     -1.86577      9.83209         0.005277      0.011003      0.005587
      0.88093      1.42076      6.66778        -0.009088     -0.003560     -0.093731
      1.47810     -4.92374      9.80662         0.035283     -0.007403      0.015765
      1.92791     -1.14678      7.53638         0.003485     -0.001831      0.044572
      1.92728     -0.59061      4.84067         0.122905      0.226762     -0.015738
     -2.09259      1.04839     12.23519        -0.009432     -0.043439      0.043881
     -5.85337     -1.33012      7.23974        -0.002133     -0.009023     -0.004580
     -1.74451      5.95930      7.15629         0.018033      0.035645     -0.090168
      3.38156      1.18331      3.42967         0.031732     -0.043217      0.181183
      3.69243      0.89383      6.58844         0.015129     -0.001509     -0.078275
      4.53976      3.38928      6.98980        -0.014727     -0.006161     -0.002800
     -4.60343     -1.83960      8.14677        -0.000112     -0.009145     -0.022650
     -1.87288     -0.25232      8.20083         0.011158     -0.044310     -0.011943
     -1.86659     -0.30551     11.36203         0.013451     -0.014299      0.006393
     -0.65884      5.02582      6.37944         0.047317     -0.038395     -0.058664
     -0.61105      1.96344      6.47225        -0.021119     -0.000107     -0.024902
     -0.57496      1.97203      3.34342        -0.053599      0.015823      0.019359
      0.72719     -1.94019      8.22363        -0.028907     -0.038693      0.020596
      0.75555     -1.94235     11.43804        -0.009007     -0.008413     -0.003342
      0.88546     -4.99761      8.30669         0.011482     -0.037343      0.058510
      2.09097      0.23286      3.36270         0.030932      0.064487     -0.181977
      4.93022      1.88001      6.46334         0.013772      0.006694     -0.019354
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.93523716 eV

  ML energy  without entropy=     -319.93523716  ML energy(sigma->0) =     -319.93523716

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.51073219 E(eV): -.31993524E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      324  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.28573   -11.87775   -11.70579     1.18519    -0.53432    -0.27803
  in kB     -26.45625   -23.65251   -23.31007     2.36010    -1.06401    -0.55365
  external pressure =      -24.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.47 kB
  Total+kin.   -26.456     -23.652     -23.310       2.360      -1.064      -0.554
  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)
 -----------------------------------------------------------------------------------
      2.12639      0.23363      6.54222         0.029613      0.068272      0.198109
     -3.69202      2.60664      9.62548        -0.214643     -0.214004     -0.201244
      1.37032     -1.99125      4.81770         0.156291      0.338093      0.042548
      0.32924     -1.94271      5.15907         0.040276      0.067031      0.018255
      1.44817     -2.37219      3.79971         0.012757      0.055604      0.019376
      1.97782     -2.57387      5.51153         0.042516      0.072084     -0.000663
     -5.02704     -1.76620      9.71578        -0.001847     -0.013515     -0.017500
     -4.20247     -3.38042      7.78985         0.003746     -0.006639     -0.001197
     -3.33438     -0.87281      7.86851         0.014939     -0.031502     -0.015368
     -1.74753      0.11890      9.79125         0.053204     -0.075239     -0.003689
     -1.74526      1.34143      2.42595        -0.010248     -0.015480      0.006225
     -1.70793      1.11191      7.33765         0.035547     -0.054798     -0.034635
     -1.04301      1.89837      4.89526        -0.036983      0.025066      0.000637
     -0.77992      3.52089      6.96715         0.040755     -0.002973      0.003216
     -0.73675     -1.33757      7.78430         0.013501     -0.007236     -0.015919
     -0.52706     -1.04601     11.90125        -0.000483     -0.012614      0.010397
     -4.56024      1.86740      9.65769        -0.337234     -0.225872      0.042191
      0.72076     -3.49714      7.70850        -0.027813     -0.023662      0.073501
      0.84412      5.57301      6.65960        -0.000663      0.006394     -0.001029
      0.77196      1.09495      3.10266        -0.027950     -0.006212      0.085974
      0.88176     -1.86575      9.83210         0.005183      0.011000      0.005700
      0.88092      1.42075      6.66764        -0.009095     -0.003231     -0.092806
      1.47816     -4.92376      9.80664         0.035791     -0.007183      0.015756
      1.92791     -1.14678      7.53645         0.003461     -0.001674      0.044469
      1.92746     -0.59027      4.84065         0.123363      0.227009     -0.015012
     -2.09260      1.04832     12.23525        -0.009326     -0.043230      0.043572
     -5.85337     -1.33013      7.23973        -0.002108     -0.008988     -0.004618
     -1.74448      5.95935      7.15616         0.017868      0.036022     -0.089779
      3.38160      1.18324      3.42993         0.031992     -0.042342      0.179400
      3.69245      0.89383      6.58833         0.015400     -0.001390     -0.077194
      4.53974      3.38927      6.98979        -0.014631     -0.006118     -0.002773
     -4.60343     -1.83961      8.14675        -0.000064     -0.009284     -0.022792
     -1.87287     -0.25236      8.20082         0.011341     -0.044425     -0.012013
     -1.86658     -0.30553     11.36204         0.013470     -0.014410      0.006497
     -0.65880      5.02579      6.37939         0.046946     -0.037922     -0.058379
     -0.61107      1.96344      6.47223        -0.020978     -0.000223     -0.025018
     -0.57500      1.97204      3.34344        -0.053277      0.015597      0.019325
      0.72717     -1.94023      8.22364        -0.028579     -0.038552      0.020786
      0.75554     -1.94235     11.43804        -0.008987     -0.008467     -0.003146
      0.88547     -4.99765      8.30674         0.011724     -0.037312      0.058580
      2.09100      0.23291      3.36255         0.031282      0.065629     -0.180501
      4.93023      1.88002      6.46332         0.013943      0.006696     -0.019238
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.93651020 eV

  ML energy  without entropy=     -319.93651020  ML energy(sigma->0) =     -319.93651020

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.51245845 E(eV): -.31993651E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      325  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.27638   -11.86661   -11.69654     1.18632    -0.53641    -0.27824
  in kB     -26.43763   -23.63032   -23.29166     2.36236    -1.06817    -0.55406
  external pressure =      -24.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.45 kB
  Total+kin.   -26.437     -23.630     -23.292       2.363      -1.068      -0.554
  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)
 -----------------------------------------------------------------------------------
      2.12641      0.23369      6.54239         0.029794      0.068596      0.196516
     -3.69245      2.60622      9.62508        -0.215007     -0.212167     -0.200963
      1.37063     -1.99057      4.81779         0.154102      0.332786      0.042591
      0.32956     -1.94217      5.15922         0.039804      0.066651      0.018373
      1.44827     -2.37175      3.79986         0.012530      0.055100      0.019094
      1.97816     -2.57330      5.51152         0.042277      0.071220     -0.000526
     -5.02705     -1.76622      9.71575        -0.001773     -0.013659     -0.017542
     -4.20246     -3.38043      7.78985         0.003630     -0.006659     -0.001340
     -3.33436     -0.87286      7.86848         0.014875     -0.031334     -0.015297
     -1.74745      0.11879      9.79125         0.053098     -0.075047     -0.003696
     -1.74528      1.34141      2.42595        -0.010245     -0.015366      0.006347
     -1.70788      1.11183      7.33759         0.035234     -0.054563     -0.034440
     -1.04306      1.89841      4.89526        -0.037404      0.025242      0.000594
     -0.77986      3.52089      6.96715         0.040605     -0.002908      0.003262
     -0.73673     -1.33758      7.78428         0.013452     -0.007459     -0.016086
     -0.52706     -1.04603     11.90126        -0.000462     -0.012648      0.010522
     -4.56074      1.86707      9.65776        -0.335958     -0.225104      0.042156
      0.72072     -3.49717      7.70861        -0.027666     -0.023632      0.072960
      0.84411      5.57302      6.65960        -0.000536      0.006170     -0.001144
      0.77192      1.09494      3.10278        -0.027898     -0.005956      0.084722
      0.88177     -1.86574      9.83211         0.005088      0.010996      0.005812
      0.88091      1.42075      6.66750        -0.009098     -0.002903     -0.091880
      1.47821     -4.92377      9.80667         0.036294     -0.006964      0.015747
      1.92792     -1.14679      7.53652         0.003434     -0.001511      0.044360
      1.92765     -0.58994      4.84063         0.123775      0.227133     -0.014301
     -2.09262      1.04826     12.23532        -0.009219     -0.043018      0.043261
     -5.85337     -1.33015      7.23972        -0.002082     -0.008952     -0.004655
     -1.74445      5.95940      7.15602         0.017708      0.036401     -0.089380
      3.38165      1.18318      3.43020         0.032240     -0.041468      0.177611
      3.69247      0.89383      6.58821         0.015667     -0.001272     -0.076112
      4.53972      3.38926      6.98979        -0.014534     -0.006076     -0.002746
     -4.60343     -1.83961      8.14673        -0.000015     -0.009421     -0.022931
     -1.87286     -0.25239      8.20081         0.011524     -0.044536     -0.012082
     -1.86657     -0.30554     11.36204         0.013489     -0.014521      0.006598
     -0.65876      5.02576      6.37934         0.046568     -0.037445     -0.058088
     -0.61109      1.96344      6.47221        -0.020843     -0.000333     -0.025128
     -0.57505      1.97206      3.34345        -0.052957      0.015376      0.019289
      0.72714     -1.94026      8.22366        -0.028247     -0.038409      0.020969
      0.75553     -1.94236     11.43804        -0.008968     -0.008518     -0.002948
      0.88548     -4.99768      8.30679         0.011982     -0.037268      0.058641
      2.09103      0.23297      3.36240         0.031623      0.066746     -0.179019
      4.93024      1.88002      6.46331         0.014120      0.006701     -0.019119
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.93777867 eV

  ML energy  without entropy=     -319.93777867  ML energy(sigma->0) =     -319.93777867

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.51418866 E(eV): -.31993778E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      326  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.26701   -11.85565   -11.68737     1.18746    -0.53851    -0.27842
  in kB     -26.41898   -23.60849   -23.27340     2.36462    -1.07236    -0.55444
  external pressure =      -24.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.43 kB
  Total+kin.   -26.419     -23.608     -23.273       2.365      -1.072      -0.554
  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)
 -----------------------------------------------------------------------------------
      2.12644      0.23375      6.54257         0.029970      0.068907      0.194926
     -3.69288      2.60579      9.62468        -0.215362     -0.210340     -0.200675
      1.37094     -1.98990      4.81787         0.151957      0.327600      0.042631
      0.32988     -1.94164      5.15936         0.039340      0.066265      0.018487
      1.44837     -2.37130      3.80002         0.012302      0.054598      0.018820
      1.97850     -2.57272      5.51152         0.042029      0.070360     -0.000396
     -5.02705     -1.76624      9.71572        -0.001699     -0.013803     -0.017581
     -4.20246     -3.38044      7.78985         0.003514     -0.006680     -0.001484
     -3.33434     -0.87290      7.86846         0.014810     -0.031163     -0.015224
     -1.74737      0.11867      9.79124         0.052988     -0.074851     -0.003703
     -1.74529      1.34139      2.42596        -0.010241     -0.015252      0.006470
     -1.70783      1.11174      7.33754         0.034921     -0.054324     -0.034244
     -1.04312      1.89844      4.89526        -0.037820      0.025416      0.000552
     -0.77980      3.52088      6.96716         0.040451     -0.002842      0.003306
     -0.73671     -1.33759      7.78425         0.013402     -0.007683     -0.016252
     -0.52706     -1.04605     11.90128        -0.000441     -0.012682      0.010648
     -4.56125      1.86673      9.65782        -0.334682     -0.224340      0.042121
      0.72068     -3.49721      7.70872        -0.027514     -0.023598      0.072418
      0.84411      5.57303      6.65960        -0.000410      0.005947     -0.001259
      0.77187      1.09493      3.10291        -0.027837     -0.005702      0.083471
      0.88177     -1.86572      9.83212         0.004992      0.010991      0.005921
      0.88089      1.42074      6.66736        -0.009097     -0.002578     -0.090953
      1.47826     -4.92378      9.80669         0.036793     -0.006746      0.015737
      1.92792     -1.14679      7.53658         0.003406     -0.001341      0.044246
      1.92783     -0.58959      4.84060         0.124141      0.227136     -0.013603
     -2.09263      1.04819     12.23538        -0.009111     -0.042804      0.042947
     -5.85338     -1.33016      7.23972        -0.002055     -0.008916     -0.004692
     -1.74443      5.95946      7.15589         0.017553      0.036780     -0.088971
      3.38170      1.18312      3.43047         0.032475     -0.040594      0.175817
      3.69250      0.89383      6.58810         0.015929     -0.001156     -0.075028
      4.53970      3.38925      6.98979        -0.014436     -0.006035     -0.002720
     -4.60343     -1.83962      8.14672         0.000034     -0.009557     -0.023068
     -1.87285     -0.25243      8.20080         0.011706     -0.044644     -0.012150
     -1.86656     -0.30555     11.36205         0.013508     -0.014632      0.006695
     -0.65872      5.02572      6.37929         0.046182     -0.036964     -0.057790
     -0.61110      1.96344      6.47219        -0.020714     -0.000438     -0.025231
     -0.57509      1.97207      3.34347        -0.052639      0.015158      0.019250
      0.72712     -1.94029      8.22368        -0.027910     -0.038263      0.021144
      0.75553     -1.94237     11.43803        -0.008948     -0.008568     -0.002749
      0.88549     -4.99771      8.30684         0.012254     -0.037210      0.058693
      2.09105      0.23303      3.36224         0.031957      0.067839     -0.177531
      4.93026      1.88003      6.46329         0.014302      0.006710     -0.018996
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.93904262 eV

  ML energy  without entropy=     -319.93904262  ML energy(sigma->0) =     -319.93904262

      MLFF:  cpu time      0.0099: real time      0.0148
     LOOP+:  cpu time      0.0099: real time      0.0148

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.51592282 E(eV): -.31993904E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      327  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.25762   -11.84485   -11.67829     1.18860    -0.54062    -0.27859
  in kB     -26.40028   -23.58699   -23.25532     2.36690    -1.07655    -0.55477
  external pressure =      -24.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.41 kB
  Total+kin.   -26.400     -23.587     -23.255       2.367      -1.077      -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)
 -----------------------------------------------------------------------------------
      2.12646      0.23382      6.54275         0.030142      0.069206      0.193340
     -3.69331      2.60537      9.62428        -0.215710     -0.208524     -0.200379
      1.37125     -1.98923      4.81796         0.149854      0.322531      0.042670
      0.33020     -1.94110      5.15951         0.038883      0.065875      0.018598
      1.44847     -2.37086      3.80017         0.012072      0.054100      0.018555
      1.97884     -2.57215      5.51152         0.041774      0.069503     -0.000272
     -5.02705     -1.76626      9.71570        -0.001626     -0.013946     -0.017616
     -4.20245     -3.38045      7.78984         0.003399     -0.006702     -0.001629
     -3.33431     -0.87295      7.86844         0.014744     -0.030991     -0.015151
     -1.74729      0.11856      9.79124         0.052876     -0.074650     -0.003710
     -1.74531      1.34136      2.42597        -0.010236     -0.015139      0.006592
     -1.70777      1.11166      7.33749         0.034607     -0.054082     -0.034046
     -1.04317      1.89848      4.89526        -0.038229      0.025587      0.000509
     -0.77974      3.52088      6.96716         0.040294     -0.002774      0.003348
     -0.73669     -1.33760      7.78423         0.013352     -0.007907     -0.016418
     -0.52706     -1.04607     11.90129        -0.000421     -0.012716      0.010776
     -4.56175      1.86639      9.65788        -0.333407     -0.223580      0.042085
      0.72064     -3.49724      7.70883        -0.027358     -0.023561      0.071873
      0.84411      5.57304      6.65960        -0.000285      0.005722     -0.001374
      0.77183      1.09492      3.10304        -0.027768     -0.005450      0.082223
      0.88178     -1.86570      9.83213         0.004894      0.010985      0.006029
      0.88088      1.42074      6.66723        -0.009092     -0.002255     -0.090026
      1.47832     -4.92379      9.80671         0.037288     -0.006530      0.015727
      1.92793     -1.14679      7.53665         0.003377     -0.001166      0.044127
      1.92802     -0.58925      4.84058         0.124464      0.227025     -0.012919
     -2.09265      1.04813     12.23545        -0.009003     -0.042588      0.042630
     -5.85338     -1.33017      7.23971        -0.002027     -0.008879     -0.004730
     -1.74440      5.95951      7.15575         0.017404      0.037158     -0.088553
      3.38175      1.18305      3.43074         0.032697     -0.039721      0.174018
      3.69252      0.89383      6.58798         0.016186     -0.001042     -0.073943
      4.53968      3.38924      6.98978        -0.014337     -0.005996     -0.002693
     -4.60343     -1.83963      8.14670         0.000085     -0.009691     -0.023203
     -1.87284     -0.25247      8.20079         0.011888     -0.044749     -0.012217
     -1.86655     -0.30556     11.36205         0.013526     -0.014742      0.006789
     -0.65868      5.02569      6.37924         0.045788     -0.036478     -0.057487
     -0.61112      1.96344      6.47217        -0.020591     -0.000536     -0.025327
     -0.57514      1.97208      3.34349        -0.052322      0.014944      0.019210
      0.72709     -1.94032      8.22370        -0.027568     -0.038115      0.021312
      0.75552     -1.94237     11.43803        -0.008928     -0.008616     -0.002548
      0.88550     -4.99774      8.30689         0.012542     -0.037139      0.058735
      2.09108      0.23308      3.36209         0.032282      0.068906     -0.176037
      4.93027      1.88004      6.46327         0.014488      0.006722     -0.018870
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.94030211 eV

  ML energy  without entropy=     -319.94030211  ML energy(sigma->0) =     -319.94030211

      MLFF:  cpu time      0.0100: real time      0.0144
     LOOP+:  cpu time      0.0100: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.51766095 E(eV): -.31994030E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      328  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.24822   -11.83423   -11.66930     1.18975    -0.54272    -0.27873
  in kB     -26.38155   -23.56584   -23.23741     2.36919    -1.08074    -0.55505
  external pressure =      -24.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.39 kB
  Total+kin.   -26.381     -23.566     -23.237       2.369      -1.081      -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)
 -----------------------------------------------------------------------------------
      2.12649      0.23388      6.54292         0.030310      0.069493      0.191757
     -3.69375      2.60494      9.62387        -0.216049     -0.206718     -0.200075
      1.37156     -1.98857      4.81805         0.147792      0.317578      0.042706
      0.33052     -1.94056      5.15966         0.038435      0.065480      0.018705
      1.44857     -2.37041      3.80032         0.011841      0.053605      0.018298
      1.97918     -2.57158      5.51151         0.041510      0.068650     -0.000155
     -5.02705     -1.76628      9.71567        -0.001552     -0.014088     -0.017649
     -4.20244     -3.38046      7.78984         0.003285     -0.006725     -0.001776
     -3.33429     -0.87300      7.86841         0.014677     -0.030817     -0.015076
     -1.74721      0.11845      9.79123         0.052760     -0.074445     -0.003716
     -1.74533      1.34134      2.42598        -0.010229     -0.015027      0.006715
     -1.70772      1.11158      7.33744         0.034294     -0.053836     -0.033848
     -1.04323      1.89852      4.89526        -0.038632      0.025754      0.000466
     -0.77967      3.52087      6.96717         0.040132     -0.002705      0.003387
     -0.73667     -1.33761      7.78421         0.013300     -0.008133     -0.016581
     -0.52706     -1.04609     11.90131        -0.000401     -0.012749      0.010904
     -4.56227      1.86605      9.65795        -0.332132     -0.222823      0.042049
      0.72059     -3.49728      7.70895        -0.027197     -0.023520      0.071327
      0.84411      5.57304      6.65960        -0.000162      0.005498     -0.001488
      0.77179      1.09491      3.10317        -0.027692     -0.005201      0.080977
      0.88179     -1.86569      9.83214         0.004795      0.010978      0.006136
      0.88086      1.42073      6.66709        -0.009082     -0.001935     -0.089099
      1.47837     -4.92380      9.80674         0.037777     -0.006315      0.015716
      1.92793     -1.14679      7.53672         0.003346     -0.000984      0.044003
      1.92821     -0.58890      4.84056         0.124744      0.226801     -0.012250
     -2.09266      1.04806     12.23551        -0.008893     -0.042369      0.042310
     -5.85338     -1.33019      7.23970        -0.001998     -0.008842     -0.004767
     -1.74437      5.95957      7.15562         0.017260      0.037537     -0.088125
      3.38180      1.18299      3.43101         0.032908     -0.038850      0.172216
      3.69255      0.89382      6.58787         0.016439     -0.000929     -0.072857
      4.53965      3.38923      6.98978        -0.014237     -0.005957     -0.002666
     -4.60343     -1.83964      8.14668         0.000137     -0.009823     -0.023335
     -1.87283     -0.25251      8.20078         0.012069     -0.044852     -0.012282
     -1.86653     -0.30558     11.36206         0.013544     -0.014851      0.006880
     -0.65864      5.02566      6.37919         0.045388     -0.035989     -0.057177
     -0.61114      1.96344      6.47215        -0.020474     -0.000628     -0.025417
     -0.57518      1.97210      3.34350        -0.052007      0.014735      0.019168
      0.72707     -1.94036      8.22371        -0.027222     -0.037965      0.021472
      0.75551     -1.94238     11.43803        -0.008907     -0.008661     -0.002346
      0.88551     -4.99777      8.30694         0.012845     -0.037054      0.058767
      2.09111      0.23314      3.36193         0.032600      0.069947     -0.174536
      4.93028      1.88004      6.46326         0.014680      0.006737     -0.018739
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.94155719 eV

  ML energy  without entropy=     -319.94155719  ML energy(sigma->0) =     -319.94155719

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.51940305 E(eV): -.31994156E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      329  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.23879   -11.82377   -11.66040     1.19091    -0.54484    -0.27886
  in kB     -26.36279   -23.54501   -23.21968     2.37150    -1.08495    -0.55529
  external pressure =      -24.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.38 kB
  Total+kin.   -26.363     -23.545     -23.220       2.372      -1.085      -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)
 -----------------------------------------------------------------------------------
      2.12652      0.23394      6.54310         0.030472      0.069767      0.190179
     -3.69419      2.60451      9.62345        -0.216381     -0.204924     -0.199764
      1.37187     -1.98791      4.81813         0.145769      0.312735      0.042740
      0.33084     -1.94002      5.15982         0.037994      0.065082      0.018808
      1.44867     -2.36997      3.80047         0.011608      0.053113      0.018049
      1.97953     -2.57100      5.51151         0.041239      0.067800     -0.000044
     -5.02706     -1.76631      9.71564        -0.001478     -0.014230     -0.017678
     -4.20244     -3.38047      7.78984         0.003171     -0.006749     -0.001924
     -3.33427     -0.87305      7.86839         0.014609     -0.030641     -0.015001
     -1.74713      0.11833      9.79123         0.052641     -0.074236     -0.003723
     -1.74534      1.34132      2.42599        -0.010220     -0.014917      0.006838
     -1.70767      1.11150      7.33739         0.033980     -0.053587     -0.033648
     -1.04329      1.89856      4.89526        -0.039028      0.025919      0.000424
     -0.77961      3.52087      6.96717         0.039967     -0.002634      0.003425
     -0.73665     -1.33763      7.78418         0.013249     -0.008358     -0.016744
     -0.52706     -1.04611     11.90133        -0.000381     -0.012781      0.011034
     -4.56278      1.86570      9.65801        -0.330857     -0.222071      0.042013
      0.72055     -3.49732      7.70906        -0.027031     -0.023476      0.070779
      0.84411      5.57305      6.65959        -0.000041      0.005272     -0.001603
      0.77175      1.09491      3.10329        -0.027608     -0.004953      0.079734
      0.88180     -1.86567      9.83215         0.004694      0.010969      0.006240
      0.88085      1.42073      6.66695        -0.009068     -0.001617     -0.088173
      1.47843     -4.92381      9.80676         0.038262     -0.006102      0.015705
      1.92794     -1.14679      7.53678         0.003313     -0.000796      0.043874
      1.92840     -0.58855      4.84054         0.124983      0.226470     -0.011596
     -2.09267      1.04800     12.23558        -0.008783     -0.042149      0.041988
     -5.85339     -1.33020      7.23969        -0.001968     -0.008804     -0.004804
     -1.74434      5.95963      7.15548         0.017121      0.037915     -0.087689
      3.38185      1.18293      3.43127         0.033107     -0.037979      0.170411
      3.69257      0.89382      6.58775         0.016686     -0.000818     -0.071770
      4.53963      3.38922      6.98977        -0.014137     -0.005920     -0.002639
     -4.60343     -1.83965      8.14666         0.000190     -0.009954     -0.023464
     -1.87282     -0.25255      8.20077         0.012250     -0.044951     -0.012346
     -1.86652     -0.30559     11.36206         0.013563     -0.014961      0.006967
     -0.65860      5.02563      6.37914         0.044980     -0.035496     -0.056860
     -0.61116      1.96344      6.47212        -0.020363     -0.000713     -0.025500
     -0.57523      1.97211      3.34352        -0.051693      0.014529      0.019123
      0.72705     -1.94039      8.22373        -0.026872     -0.037812      0.021624
      0.75550     -1.94239     11.43803        -0.008886     -0.008704     -0.002142
      0.88553     -4.99781      8.30699         0.013162     -0.036956      0.058790
      2.09114      0.23320      3.36178         0.032909      0.070962     -0.173029
      4.93029      1.88005      6.46324         0.014876      0.006755     -0.018606
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.94280790 eV

  ML energy  without entropy=     -319.94280790  ML energy(sigma->0) =     -319.94280790

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.52114913 E(eV): -.31994281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      330  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.22935   -11.81347   -11.65158     1.19209    -0.54695    -0.27896
  in kB     -26.34399   -23.52451   -23.20213     2.37383    -1.08916    -0.55550
  external pressure =      -24.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.36 kB
  Total+kin.   -26.344     -23.524     -23.202       2.374      -1.089      -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)
 -----------------------------------------------------------------------------------
      2.12655      0.23401      6.54328         0.030630      0.070029      0.188604
     -3.69464      2.60408      9.62304        -0.216704     -0.203141     -0.199445
      1.37217     -1.98725      4.81822         0.143786      0.308002      0.042772
      0.33116     -1.93947      5.15997         0.037560      0.064681      0.018908
      1.44877     -2.36952      3.80063         0.011373      0.052623      0.017808
      1.97987     -2.57044      5.51151         0.040961      0.066954      0.000061
     -5.02706     -1.76633      9.71562        -0.001404     -0.014372     -0.017705
     -4.20243     -3.38048      7.78984         0.003057     -0.006773     -0.002072
     -3.33425     -0.87309      7.86837         0.014539     -0.030463     -0.014924
     -1.74704      0.11821      9.79122         0.052519     -0.074023     -0.003729
     -1.74536      1.34129      2.42600        -0.010210     -0.014807      0.006960
     -1.70761      1.11141      7.33733         0.033667     -0.053334     -0.033446
     -1.04335      1.89860      4.89526        -0.039416      0.026081      0.000381
     -0.77955      3.52087      6.96718         0.039798     -0.002562      0.003461
     -0.73663     -1.33764      7.78415         0.013197     -0.008584     -0.016906
     -0.52706     -1.04613     11.90134        -0.000363     -0.012812      0.011164
     -4.56330      1.86535      9.65808        -0.329583     -0.221323      0.041976
      0.72051     -3.49735      7.70917        -0.026861     -0.023428      0.070229
      0.84411      5.57306      6.65959         0.000079      0.005047     -0.001717
      0.77170      1.09490      3.10342        -0.027516     -0.004708      0.078495
      0.88180     -1.86565      9.83216         0.004593      0.010960      0.006343
      0.88084      1.42073      6.66681        -0.009051     -0.001301     -0.087247
      1.47849     -4.92382      9.80679         0.038741     -0.005890      0.015694
      1.92794     -1.14680      7.53685         0.003279     -0.000603      0.043740
      1.92860     -0.58820      4.84052         0.125183      0.226036     -0.010956
     -2.09269      1.04793     12.23565        -0.008673     -0.041926      0.041663
     -5.85339     -1.33022      7.23969        -0.001937     -0.008766     -0.004841
     -1.74432      5.95968      7.15534         0.016988      0.038292     -0.087243
      3.38190      1.18287      3.43154         0.033293     -0.037110      0.168602
      3.69260      0.89382      6.58764         0.016929     -0.000709     -0.070684
      4.53961      3.38922      6.98977        -0.014036     -0.005883     -0.002613
     -4.60343     -1.83966      8.14663         0.000244     -0.010084     -0.023591
     -1.87281     -0.25259      8.20076         0.012430     -0.045047     -0.012408
     -1.86651     -0.30560     11.36207         0.013580     -0.015069      0.007051
     -0.65856      5.02560      6.37909         0.044565     -0.034999     -0.056538
     -0.61118      1.96344      6.47210        -0.020258     -0.000793     -0.025577
     -0.57527      1.97212      3.34354        -0.051380      0.014328      0.019077
      0.72702     -1.94043      8.22375        -0.026518     -0.037657      0.021769
      0.75549     -1.94240     11.43803        -0.008864     -0.008746     -0.001937
      0.88554     -4.99784      8.30704         0.013494     -0.036845      0.058803
      2.09117      0.23327      3.36162         0.033209      0.071951     -0.171516
      4.93031      1.88005      6.46322         0.015077      0.006776     -0.018468
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.94405429 eV

  ML energy  without entropy=     -319.94405429  ML energy(sigma->0) =     -319.94405429

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.52289918 E(eV): -.31994405E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      331  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.21990   -11.80334   -11.64286     1.19327    -0.54906    -0.27904
  in kB     -26.32516   -23.50432   -23.18476     2.37619    -1.09336    -0.55565
  external pressure =      -24.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.34 kB
  Total+kin.   -26.325     -23.504     -23.185       2.376      -1.093      -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)
 -----------------------------------------------------------------------------------
      2.12658      0.23407      6.54345         0.030784      0.070279      0.187034
     -3.69510      2.60365      9.62262        -0.217019     -0.201370     -0.199118
      1.37248     -1.98659      4.81831         0.141840      0.303375      0.042801
      0.33148     -1.93893      5.16013         0.037133      0.064276      0.019005
      1.44887     -2.36908      3.80078         0.011138      0.052138      0.017575
      1.98022     -2.56987      5.51151         0.040677      0.066112      0.000161
     -5.02706     -1.76635      9.71559        -0.001331     -0.014513     -0.017728
     -4.20243     -3.38049      7.78983         0.002944     -0.006799     -0.002222
     -3.33422     -0.87314      7.86834         0.014469     -0.030284     -0.014846
     -1.74696      0.11810      9.79121         0.052394     -0.073806     -0.003735
     -1.74537      1.34127      2.42602        -0.010198     -0.014699      0.007083
     -1.70756      1.11133      7.33728         0.033354     -0.053078     -0.033244
     -1.04341      1.89864      4.89526        -0.039798      0.026239      0.000338
     -0.77949      3.52086      6.96718         0.039625     -0.002488      0.003495
     -0.73660     -1.33765      7.78413         0.013144     -0.008809     -0.017067
     -0.52706     -1.04615     11.90136        -0.000345     -0.012843      0.011296
     -4.56382      1.86500      9.65815        -0.328309     -0.220579      0.041938
      0.72047     -3.49739      7.70928        -0.026685     -0.023377      0.069678
      0.84411      5.57307      6.65959         0.000198      0.004822     -0.001831
      0.77166      1.09489      3.10355        -0.027417     -0.004465      0.077260
      0.88181     -1.86563      9.83217         0.004490      0.010949      0.006443
      0.88082      1.42073      6.66667        -0.009030     -0.000988     -0.086322
      1.47855     -4.92383      9.80681         0.039216     -0.005680      0.015681
      1.92795     -1.14680      7.53692         0.003243     -0.000404      0.043602
      1.92879     -0.58784      4.84051         0.125344      0.225502     -0.010331
     -2.09270      1.04786     12.23571        -0.008561     -0.041701      0.041336
     -5.85339     -1.33023      7.23968        -0.001905     -0.008728     -0.004878
     -1.74429      5.95974      7.15520         0.016861      0.038669     -0.086790
      3.38195      1.18281      3.43181         0.033468     -0.036242      0.166792
      3.69262      0.89382      6.58753         0.017167     -0.000601     -0.069598
      4.53959      3.38921      6.98977        -0.013933     -0.005848     -0.002586
     -4.60343     -1.83967      8.14661         0.000298     -0.010211     -0.023716
     -1.87280     -0.25263      8.20075         0.012609     -0.045140     -0.012469
     -1.86650     -0.30562     11.36208         0.013598     -0.015178      0.007131
     -0.65852      5.02556      6.37904         0.044144     -0.034499     -0.056210
     -0.61119      1.96343      6.47208        -0.020158     -0.000866     -0.025647
     -0.57532      1.97214      3.34355        -0.051069      0.014131      0.019029
      0.72700     -1.94046      8.22377        -0.026160     -0.037500      0.021906
      0.75549     -1.94241     11.43802        -0.008842     -0.008785     -0.001731
      0.88555     -4.99787      8.30710         0.013839     -0.036721      0.058807
      2.09120      0.23333      3.36147         0.033502      0.072912     -0.169997
      4.93032      1.88006      6.46321         0.015282      0.006799     -0.018328
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.94529640 eV

  ML energy  without entropy=     -319.94529640  ML energy(sigma->0) =     -319.94529640

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.52465323 E(eV): -.31994530E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      332  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.21043   -11.79336   -11.63423     1.19446    -0.55118    -0.27909
  in kB     -26.30631   -23.48445   -23.16758     2.37857    -1.09757    -0.55577
  external pressure =      -24.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.32 kB
  Total+kin.   -26.306     -23.484     -23.167       2.379      -1.098      -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)
 -----------------------------------------------------------------------------------
      2.12660      0.23414      6.54363         0.030932      0.070516      0.185469
     -3.69556      2.60322      9.62220        -0.217326     -0.199610     -0.198785
      1.37278     -1.98594      4.81840         0.139931      0.298850      0.042826
      0.33179     -1.93838      5.16029         0.036714      0.063868      0.019098
      1.44896     -2.36863      3.80093         0.010901      0.051655      0.017349
      1.98056     -2.56930      5.51151         0.040386      0.065274      0.000254
     -5.02706     -1.76637      9.71556        -0.001257     -0.014653     -0.017748
     -4.20242     -3.38050      7.78983         0.002831     -0.006825     -0.002372
     -3.33420     -0.87319      7.86832         0.014398     -0.030103     -0.014767
     -1.74688      0.11798      9.79121         0.052266     -0.073585     -0.003741
     -1.74539      1.34124      2.42603        -0.010184     -0.014593      0.007205
     -1.70751      1.11124      7.33723         0.033042     -0.052820     -0.033040
     -1.04348      1.89868      4.89526        -0.040172      0.026394      0.000296
     -0.77942      3.52086      6.96719         0.039448     -0.002413      0.003527
     -0.73658     -1.33767      7.78410         0.013091     -0.009035     -0.017226
     -0.52706     -1.04617     11.90138        -0.000327     -0.012873      0.011429
     -4.56434      1.86465      9.65821        -0.327036     -0.219840      0.041900
      0.72042     -3.49743      7.70939        -0.026506     -0.023322      0.069126
      0.84411      5.57308      6.65959         0.000315      0.004596     -0.001945
      0.77162      1.09488      3.10367        -0.027310     -0.004224      0.076029
      0.88182     -1.86562      9.83218         0.004386      0.010938      0.006542
      0.88081      1.42072      6.66653        -0.009005     -0.000678     -0.085398
      1.47861     -4.92384      9.80684         0.039684     -0.005471      0.015669
      1.92795     -1.14680      7.53699         0.003206     -0.000199      0.043460
      1.92899     -0.58748      4.84049         0.125468      0.224872     -0.009722
     -2.09272      1.04780     12.23578        -0.008449     -0.041474      0.041006
     -5.85339     -1.33024      7.23967        -0.001873     -0.008689     -0.004915
     -1.74426      5.95981      7.15507         0.016740      0.039044     -0.086328
      3.38200      1.18275      3.43208         0.033631     -0.035377      0.164979
      3.69265      0.89382      6.58742         0.017400     -0.000495     -0.068512
      4.53957      3.38920      6.98976        -0.013830     -0.005813     -0.002559
     -4.60343     -1.83967      8.14659         0.000354     -0.010337     -0.023837
     -1.87278     -0.25267      8.20074         0.012787     -0.045230     -0.012529
     -1.86649     -0.30563     11.36208         0.013615     -0.015286      0.007207
     -0.65848      5.02553      6.37899         0.043717     -0.033996     -0.055876
     -0.61121      1.96343      6.47206        -0.020064     -0.000932     -0.025710
     -0.57537      1.97215      3.34357        -0.050758      0.013937      0.018980
      0.72697     -1.94049      8.22379        -0.025799     -0.037340      0.022036
      0.75548     -1.94241     11.43802        -0.008820     -0.008821     -0.001523
      0.88556     -4.99791      8.30715         0.014198     -0.036585      0.058801
      2.09123      0.23340      3.36131         0.033786      0.073847     -0.168471
      4.93033      1.88007      6.46319         0.015491      0.006825     -0.018183
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.94653428 eV

  ML energy  without entropy=     -319.94653428  ML energy(sigma->0) =     -319.94653428

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.52641126 E(eV): -.31994653E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      333  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.20095   -11.78353   -11.62570     1.19567    -0.55329    -0.27913
  in kB     -26.28743   -23.46489   -23.15059     2.38097    -1.10177    -0.55583
  external pressure =      -24.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.30 kB
  Total+kin.   -26.287     -23.465     -23.150       2.381      -1.102      -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)
 -----------------------------------------------------------------------------------
      2.12663      0.23420      6.54381         0.031075      0.070740      0.183908
     -3.69602      2.60279      9.62177        -0.217624     -0.197862     -0.198444
      1.37308     -1.98530      4.81849         0.138058      0.294427      0.042849
      0.33211     -1.93783      5.16045         0.036301      0.063457      0.019189
      1.44906     -2.36819      3.80108         0.010663      0.051176      0.017129
      1.98091     -2.56874      5.51151         0.040089      0.064441      0.000342
     -5.02706     -1.76640      9.71553        -0.001184     -0.014792     -0.017765
     -4.20242     -3.38052      7.78983         0.002719     -0.006852     -0.002523
     -3.33418     -0.87324      7.86830         0.014326     -0.029920     -0.014686
     -1.74679      0.11786      9.79120         0.052136     -0.073359     -0.003747
     -1.74541      1.34122      2.42604        -0.010169     -0.014487      0.007327
     -1.70745      1.11116      7.33717         0.032730     -0.052558     -0.032835
     -1.04354      1.89873      4.89526        -0.040539      0.026545      0.000253
     -0.77936      3.52085      6.96719         0.039267     -0.002336      0.003556
     -0.73656     -1.33768      7.78407         0.013038     -0.009262     -0.017383
     -0.52706     -1.04619     11.90140        -0.000311     -0.012902      0.011563
     -4.56487      1.86430      9.65828        -0.325765     -0.219105      0.041862
      0.72038     -3.49746      7.70950        -0.026321     -0.023264      0.068572
      0.84411      5.57309      6.65958         0.000430      0.004371     -0.002058
      0.77157      1.09488      3.10379        -0.027197     -0.003985      0.074804
      0.88183     -1.86560      9.83219         0.004280      0.010925      0.006638
      0.88079      1.42072      6.66639        -0.008977     -0.000370     -0.084475
      1.47868     -4.92385      9.80686         0.040147     -0.005265      0.015656
      1.92796     -1.14680      7.53706         0.003167      0.000011      0.043313
      1.92919     -0.58712      4.84047         0.125556      0.224151     -0.009128
     -2.09273      1.04773     12.23584        -0.008336     -0.041245      0.040674
     -5.85340     -1.33026      7.23966        -0.001839     -0.008649     -0.004952
     -1.74424      5.95987      7.15493         0.016624      0.039418     -0.085858
      3.38206      1.18269      3.43234         0.033782     -0.034512      0.163166
      3.69268      0.89382      6.58731         0.017629     -0.000390     -0.067428
      4.53954      3.38919      6.98976        -0.013726     -0.005780     -0.002532
     -4.60343     -1.83968      8.14657         0.000411     -0.010461     -0.023955
     -1.87277     -0.25271      8.20072         0.012965     -0.045317     -0.012587
     -1.86647     -0.30564     11.36209         0.013631     -0.015394      0.007280
     -0.65844      5.02550      6.37894         0.043283     -0.033489     -0.055537
     -0.61123      1.96343      6.47203        -0.019975     -0.000992     -0.025766
     -0.57541      1.97216      3.34359        -0.050449      0.013748      0.018928
      0.72695     -1.94053      8.22381        -0.025434     -0.037178      0.022158
      0.75547     -1.94242     11.43802        -0.008797     -0.008856     -0.001315
      0.88557     -4.99794      8.30720         0.014570     -0.036435      0.058785
      2.09126      0.23346      3.36116         0.034062      0.074754     -0.166940
      4.93035      1.88007      6.46317         0.015704      0.006854     -0.018036
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.94776795 eV

  ML energy  without entropy=     -319.94776795  ML energy(sigma->0) =     -319.94776795

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.52817330 E(eV): -.31994777E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      334  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.19146   -11.77386   -11.61727     1.19689    -0.55539    -0.27914
  in kB     -26.26852   -23.44563   -23.13380     2.38340    -1.10597    -0.55586
  external pressure =      -24.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.28 kB
  Total+kin.   -26.268     -23.445     -23.134       2.384      -1.106      -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)
 -----------------------------------------------------------------------------------
      2.12666      0.23427      6.54399         0.031214      0.070952      0.182352
     -3.69649      2.60236      9.62134        -0.217914     -0.196127     -0.198096
      1.37338     -1.98465      4.81859         0.136218      0.290100      0.042869
      0.33243     -1.93728      5.16062         0.035895      0.063044      0.019276
      1.44915     -2.36774      3.80123         0.010424      0.050700      0.016917
      1.98126     -2.56817      5.51151         0.039786      0.063613      0.000424
     -5.02707     -1.76642      9.71550        -0.001111     -0.014931     -0.017779
     -4.20242     -3.38053      7.78982         0.002607     -0.006879     -0.002675
     -3.33415     -0.87329      7.86827         0.014253     -0.029735     -0.014605
     -1.74671      0.11774      9.79120         0.052002     -0.073130     -0.003753
     -1.74542      1.34120      2.42605        -0.010152     -0.014383      0.007449
     -1.70740      1.11107      7.33712         0.032418     -0.052293     -0.032629
     -1.04361      1.89877      4.89526        -0.040898      0.026694      0.000211
     -0.77930      3.52085      6.96720         0.039082     -0.002258      0.003584
     -0.73654     -1.33769      7.78405         0.012984     -0.009488     -0.017540
     -0.52706     -1.04621     11.90141        -0.000294     -0.012931      0.011698
     -4.56540      1.86394      9.65835        -0.324494     -0.218375      0.041823
      0.72034     -3.49750      7.70961        -0.026131     -0.023201      0.068017
      0.84411      5.57309      6.65958         0.000544      0.004145     -0.002172
      0.77153      1.09487      3.10392        -0.027076     -0.003749      0.073583
      0.88183     -1.86558      9.83220         0.004173      0.010911      0.006733
      0.88078      1.42072      6.66626        -0.008945     -0.000064     -0.083555
      1.47874     -4.92385      9.80689         0.040604     -0.005061      0.015642
      1.92796     -1.14680      7.53713         0.003127      0.000226      0.043163
      1.92940     -0.58676      4.84046         0.125610      0.223343     -0.008549
     -2.09274      1.04766     12.23591        -0.008222     -0.041014      0.040340
     -5.85340     -1.33027      7.23966        -0.001804     -0.008609     -0.004988
     -1.74421      5.95993      7.15479         0.016514      0.039790     -0.085381
      3.38211      1.18264      3.43261         0.033922     -0.033650      0.161352
      3.69271      0.89382      6.58719         0.017852     -0.000287     -0.066345
      4.53952      3.38918      6.98975        -0.013622     -0.005747     -0.002505
     -4.60343     -1.83969      8.14655         0.000468     -0.010583     -0.024070
     -1.87276     -0.25275      8.20071         0.013142     -0.045401     -0.012644
     -1.86646     -0.30566     11.36210         0.013647     -0.015502      0.007349
     -0.65840      5.02547      6.37889         0.042843     -0.032979     -0.055192
     -0.61125      1.96343      6.47201        -0.019891     -0.001046     -0.025816
     -0.57546      1.97217      3.34361        -0.050140      0.013563      0.018875
      0.72693     -1.94056      8.22383        -0.025065     -0.037013      0.022272
      0.75546     -1.94243     11.43802        -0.008774     -0.008888     -0.001107
      0.88559     -4.99797      8.30726         0.014954     -0.036274      0.058760
      2.09129      0.23353      3.36100         0.034329      0.075633     -0.165403
      4.93036      1.88008      6.46316         0.015920      0.006885     -0.017885
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.94899746 eV

  ML energy  without entropy=     -319.94899746  ML energy(sigma->0) =     -319.94899746

      MLFF:  cpu time      0.0113: real time      0.0117
     LOOP+:  cpu time      0.0113: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.52993934 E(eV): -.31994900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      335  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.18195   -11.76434   -11.60894     1.19813    -0.55750    -0.27913
  in kB     -26.24960   -23.42668   -23.11721     2.38586    -1.11016    -0.55583
  external pressure =      -24.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.26 kB
  Total+kin.   -26.249     -23.426     -23.117       2.386      -1.110      -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)
 -----------------------------------------------------------------------------------
      2.12669      0.23434      6.54416         0.031348      0.071151      0.180802
     -3.69697      2.60193      9.62091        -0.218196     -0.194404     -0.197741
      1.37368     -1.98401      4.81868         0.134412      0.285869      0.042885
      0.33274     -1.93672      5.16079         0.035496      0.062629      0.019359
      1.44925     -2.36730      3.80138         0.010184      0.050227      0.016710
      1.98161     -2.56761      5.51152         0.039477      0.062790      0.000501
     -5.02707     -1.76645      9.71547        -0.001038     -0.015069     -0.017791
     -4.20241     -3.38054      7.78982         0.002496     -0.006906     -0.002828
     -3.33413     -0.87334      7.86825         0.014180     -0.029549     -0.014522
     -1.74662      0.11762      9.79119         0.051865     -0.072897     -0.003758
     -1.74544      1.34117      2.42606        -0.010133     -0.014281      0.007571
     -1.70735      1.11099      7.33707         0.032107     -0.052025     -0.032422
     -1.04367      1.89881      4.89526        -0.041249      0.026838      0.000169
     -0.77923      3.52085      6.96721         0.038893     -0.002178      0.003609
     -0.73652     -1.33771      7.78402         0.012929     -0.009714     -0.017695
     -0.52706     -1.04623     11.90143        -0.000279     -0.012959      0.011834
     -4.56593      1.86358      9.65842        -0.323224     -0.217650      0.041784
      0.72030     -3.49754      7.70973        -0.025936     -0.023135      0.067462
      0.84411      5.57310      6.65958         0.000656      0.003920     -0.002285
      0.77148      1.09486      3.10404        -0.026949     -0.003514      0.072369
      0.88184     -1.86556      9.83221         0.004066      0.010896      0.006825
      0.88076      1.42072      6.66612        -0.008910      0.000239     -0.082637
      1.47881     -4.92386      9.80691         0.041056     -0.004858      0.015628
      1.92797     -1.14680      7.53720         0.003085      0.000445      0.043008
      1.92960     -0.58639      4.84044         0.125630      0.222451     -0.007985
     -2.09276      1.04760     12.23598        -0.008107     -0.040782      0.040003
     -5.85340     -1.33029      7.23965        -0.001769     -0.008569     -0.005025
     -1.74418      5.96000      7.15465         0.016410      0.040160     -0.084897
      3.38217      1.18258      3.43288         0.034051     -0.032790      0.159539
      3.69274      0.89382      6.58708         0.018071     -0.000185     -0.065263
      4.53950      3.38917      6.98975        -0.013516     -0.005714     -0.002478
     -4.60343     -1.83970      8.14653         0.000527     -0.010704     -0.024182
     -1.87275     -0.25280      8.20070         0.013318     -0.045481     -0.012700
     -1.86645     -0.30567     11.36210         0.013663     -0.015609      0.007415
     -0.65836      5.02544      6.37883         0.042397     -0.032467     -0.054842
     -0.61127      1.96343      6.47198        -0.019813     -0.001093     -0.025859
     -0.57551      1.97219      3.34362        -0.049833      0.013381      0.018820
      0.72690     -1.94060      8.22385        -0.024694     -0.036846      0.022378
      0.75545     -1.94244     11.43802        -0.008750     -0.008918     -0.000897
      0.88560     -4.99801      8.30731         0.015351     -0.036100      0.058725
      2.09132      0.23360      3.36085         0.034588      0.076484     -0.163861
      4.93038      1.88008      6.46314         0.016140      0.006919     -0.017731
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.95022285 eV

  ML energy  without entropy=     -319.95022285  ML energy(sigma->0) =     -319.95022285

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.53170941 E(eV): -.31995022E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      336  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.17244   -11.75497   -11.60071     1.19938    -0.55960    -0.27909
  in kB     -26.23066   -23.40801   -23.10083     2.38836    -1.11434    -0.55576
  external pressure =      -24.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.25 kB
  Total+kin.   -26.230     -23.408     -23.101       2.389      -1.114      -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)
 -----------------------------------------------------------------------------------
      2.12672      0.23441      6.54434         0.031476      0.071337      0.179256
     -3.69745      2.60150      9.62047        -0.218469     -0.192693     -0.197380
      1.37398     -1.98338      4.81878         0.132638      0.281729      0.042898
      0.33306     -1.93617      5.16096         0.035103      0.062212      0.019440
      1.44934     -2.36685      3.80153         0.009944      0.049758      0.016510
      1.98196     -2.56705      5.51152         0.039164      0.061971      0.000573
     -5.02707     -1.76647      9.71544        -0.000966     -0.015206     -0.017799
     -4.20241     -3.38055      7.78981         0.002385     -0.006934     -0.002982
     -3.33411     -0.87339      7.86822         0.014105     -0.029362     -0.014439
     -1.74654      0.11750      9.79118         0.051726     -0.072660     -0.003764
     -1.74546      1.34115      2.42607        -0.010113     -0.014181      0.007693
     -1.70729      1.11090      7.33701         0.031797     -0.051755     -0.032213
     -1.04374      1.89886      4.89527        -0.041592      0.026979      0.000127
     -0.77917      3.52084      6.96721         0.038700     -0.002097      0.003633
     -0.73650     -1.33773      7.78399         0.012874     -0.009940     -0.017848
     -0.52706     -1.04625     11.90145        -0.000264     -0.012987      0.011970
     -4.56647      1.86322      9.65849        -0.321956     -0.216930      0.041745
      0.72025     -3.49758      7.70984        -0.025736     -0.023065      0.066905
      0.84411      5.57311      6.65957         0.000767      0.003696     -0.002397
      0.77144      1.09486      3.10416        -0.026814     -0.003282      0.071162
      0.88185     -1.86555      9.83222         0.003957      0.010880      0.006915
      0.88075      1.42072      6.66598        -0.008872      0.000539     -0.081721
      1.47887     -4.92387      9.80694         0.041501     -0.004658      0.015613
      1.92797     -1.14680      7.53727         0.003042      0.000670      0.042850
      1.92981     -0.58602      4.84043         0.125619      0.221479     -0.007437
     -2.09277      1.04753     12.23604        -0.007991     -0.040547      0.039664
     -5.85341     -1.33030      7.23964        -0.001733     -0.008529     -0.005061
     -1.74416      5.96006      7.15451         0.016312      0.040528     -0.084405
      3.38222      1.18253      3.43314         0.034169     -0.031932      0.157725
      3.69277      0.89382      6.58698         0.018285     -0.000085     -0.064183
      4.53948      3.38916      6.98975        -0.013410     -0.005683     -0.002451
     -4.60343     -1.83971      8.14650         0.000586     -0.010822     -0.024290
     -1.87274     -0.25284      8.20069         0.013493     -0.045559     -0.012754
     -1.86643     -0.30569     11.36211         0.013678     -0.015716      0.007476
     -0.65832      5.02541      6.37878         0.041946     -0.031951     -0.054486
     -0.61129      1.96343      6.47196        -0.019739     -0.001134     -0.025895
     -0.57556      1.97220      3.34364        -0.049526      0.013204      0.018763
      0.72688     -1.94063      8.22387        -0.024319     -0.036676      0.022477
      0.75545     -1.94245     11.43802        -0.008726     -0.008946     -0.000687
      0.88562     -4.99804      8.30737         0.015760     -0.035914      0.058680
      2.09135      0.23367      3.36069         0.034839      0.077308     -0.162313
      4.93039      1.88009      6.46312         0.016364      0.006954     -0.017573
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.95144414 eV

  ML energy  without entropy=     -319.95144414  ML energy(sigma->0) =     -319.95144414

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.53348349 E(eV): -.31995144E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      337  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.16293   -11.74574   -11.59258     1.20065    -0.56169    -0.27903
  in kB     -26.21171   -23.38964   -23.08464     2.39089    -1.11850    -0.55564
  external pressure =      -24.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.23 kB
  Total+kin.   -26.212     -23.389     -23.085       2.391      -1.118      -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)
 -----------------------------------------------------------------------------------
      2.12676      0.23448      6.54452         0.031600      0.071511      0.177715
     -3.69793      2.60107      9.62003        -0.218735     -0.190995     -0.197011
      1.37428     -1.98274      4.81887         0.130894      0.277678      0.042907
      0.33338     -1.93561      5.16113         0.034716      0.061793      0.019518
      1.44943     -2.36640      3.80167         0.009702      0.049292      0.016316
      1.98231     -2.56650      5.51153         0.038846      0.061158      0.000641
     -5.02707     -1.76650      9.71541        -0.000894     -0.015342     -0.017804
     -4.20240     -3.38056      7.78981         0.002275     -0.006963     -0.003136
     -3.33408     -0.87343      7.86820         0.014030     -0.029173     -0.014354
     -1.74645      0.11738      9.79118         0.051584     -0.072420     -0.003769
     -1.74547      1.34113      2.42609        -0.010091     -0.014082      0.007814
     -1.70724      1.11081      7.33696         0.031487     -0.051481     -0.032003
     -1.04381      1.89890      4.89527        -0.041927      0.027117      0.000086
     -0.77910      3.52084      6.96722         0.038503     -0.002014      0.003654
     -0.73648     -1.33774      7.78396         0.012819     -0.010166     -0.017999
     -0.52706     -1.04627     11.90147        -0.000250     -0.013013      0.012108
     -4.56701      1.86286      9.65856        -0.320688     -0.216214      0.041705
      0.72021     -3.49762      7.70995        -0.025531     -0.022991      0.066347
      0.84412      5.57311      6.65957         0.000876      0.003471     -0.002510
      0.77139      1.09485      3.10428        -0.026674     -0.003052      0.069961
      0.88185     -1.86553      9.83223         0.003846      0.010863      0.007003
      0.88073      1.42072      6.66584        -0.008831      0.000836     -0.080808
      1.47894     -4.92388      9.80696         0.041939     -0.004460      0.015598
      1.92798     -1.14680      7.53735         0.002997      0.000899      0.042688
      1.93002     -0.58565      4.84041         0.125577      0.220431     -0.006904
     -2.09278      1.04746     12.23611        -0.007875     -0.040311      0.039323
     -5.85341     -1.33031      7.23963        -0.001695     -0.008488     -0.005098
     -1.74413      5.96013      7.15436         0.016219      0.040893     -0.083907
      3.38228      1.18247      3.43341         0.034275     -0.031076      0.155913
      3.69280      0.89382      6.58687         0.018494      0.000015     -0.063105
      4.53945      3.38915      6.98974        -0.013303     -0.005652     -0.002424
     -4.60343     -1.83972      8.14648         0.000647     -0.010939     -0.024395
     -1.87272     -0.25288      8.20068         0.013667     -0.045633     -0.012807
     -1.86642     -0.30570     11.36212         0.013692     -0.015823      0.007534
     -0.65828      5.02538      6.37873         0.041489     -0.031433     -0.054126
     -0.61131      1.96343      6.47194        -0.019671     -0.001169     -0.025925
     -0.57560      1.97221      3.34366        -0.049220      0.013030      0.018705
      0.72686     -1.94067      8.22390        -0.023942     -0.036504      0.022569
      0.75544     -1.94245     11.43802        -0.008702     -0.008971     -0.000476
      0.88563     -4.99808      8.30742         0.016180     -0.035716      0.058626
      2.09138      0.23375      3.36054         0.035081      0.078104     -0.160759
      4.93041      1.88010      6.46311         0.016590      0.006992     -0.017413
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.95266137 eV

  ML energy  without entropy=     -319.95266137  ML energy(sigma->0) =     -319.95266137

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.53526161 E(eV): -.31995266E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      338  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.15340   -11.73666   -11.58456     1.20194    -0.56377    -0.27895
  in kB     -26.19275   -23.37154   -23.06867     2.39345    -1.12266    -0.55548
  external pressure =      -24.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.21 kB
  Total+kin.   -26.193     -23.371     -23.069       2.394      -1.123      -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)
 -----------------------------------------------------------------------------------
      2.12679      0.23455      6.54470         0.031719      0.071672      0.176179
     -3.69842      2.60064      9.61959        -0.218991     -0.189310     -0.196636
      1.37458     -1.98211      4.81897         0.129181      0.273714      0.042913
      0.33369     -1.93505      5.16131         0.034335      0.061373      0.019593
      1.44952     -2.36596      3.80182         0.009460      0.048830      0.016128
      1.98266     -2.56594      5.51153         0.038523      0.060350      0.000703
     -5.02707     -1.76652      9.71538        -0.000822     -0.015477     -0.017806
     -4.20240     -3.38057      7.78980         0.002166     -0.006991     -0.003291
     -3.33406     -0.87348      7.86818         0.013954     -0.028982     -0.014268
     -1.74636      0.11726      9.79117         0.051439     -0.072175     -0.003775
     -1.74549      1.34110      2.42610        -0.010068     -0.013985      0.007934
     -1.70719      1.11072      7.33690         0.031178     -0.051206     -0.031792
     -1.04388      1.89895      4.89527        -0.042253      0.027250      0.000045
     -0.77904      3.52084      6.96722         0.038303     -0.001930      0.003674
     -0.73645     -1.33776      7.78393         0.012763     -0.010392     -0.018149
     -0.52706     -1.04629     11.90149        -0.000236     -0.013039      0.012246
     -4.56755      1.86249      9.65863        -0.319423     -0.215504      0.041666
      0.72017     -3.49766      7.71006        -0.025321     -0.022914      0.065789
      0.84412      5.57312      6.65957         0.000983      0.003247     -0.002621
      0.77135      1.09484      3.10440        -0.026527     -0.002824      0.068767
      0.88186     -1.86551      9.83224         0.003735      0.010845      0.007089
      0.88072      1.42072      6.66571        -0.008787      0.001131     -0.079898
      1.47901     -4.92389      9.80699         0.042372     -0.004264      0.015583
      1.92798     -1.14680      7.53742         0.002951      0.001133      0.042523
      1.93023     -0.58528      4.84040         0.125506      0.219311     -0.006386
     -2.09280      1.04739     12.23618        -0.007757     -0.040074      0.038980
     -5.85341     -1.33033      7.23962        -0.001657     -0.008446     -0.005134
     -1.74410      5.96020      7.15422         0.016133      0.041256     -0.083402
      3.38234      1.18242      3.43368         0.034372     -0.030222      0.154103
      3.69283      0.89382      6.58676         0.018699      0.000112     -0.062030
      4.53943      3.38914      6.98974        -0.013195     -0.005622     -0.002397
     -4.60343     -1.83973      8.14646         0.000708     -0.011053     -0.024497
     -1.87271     -0.25293      8.20066         0.013840     -0.045704     -0.012858
     -1.86641     -0.30572     11.36212         0.013706     -0.015930      0.007588
     -0.65823      5.02535      6.37868         0.041027     -0.030913     -0.053760
     -0.61132      1.96343      6.47191        -0.019607     -0.001197     -0.025947
     -0.57565      1.97223      3.34368        -0.048914      0.012859      0.018646
      0.72683     -1.94070      8.22392        -0.023562     -0.036329      0.022653
      0.75543     -1.94246     11.43802        -0.008678     -0.008994     -0.000266
      0.88565     -4.99811      8.30748         0.016612     -0.035507      0.058563
      2.09142      0.23382      3.36038         0.035315      0.078871     -0.159201
      4.93042      1.88010      6.46309         0.016820      0.007031     -0.017249
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.95387457 eV

  ML energy  without entropy=     -319.95387457  ML energy(sigma->0) =     -319.95387457

      MLFF:  cpu time      0.0162: real time      0.0164
     LOOP+:  cpu time      0.0162: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.53704378 E(eV): -.31995387E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      339  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.14388   -11.72771   -11.57665     1.20324    -0.56585    -0.27884
  in kB     -26.17378   -23.35373   -23.05291     2.39605    -1.12680    -0.55527
  external pressure =      -24.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.19 kB
  Total+kin.   -26.174     -23.353     -23.053       2.396      -1.127      -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)
 -----------------------------------------------------------------------------------
      2.12682      0.23462      6.54488         0.031833      0.071820      0.174649
     -3.69892      2.60020      9.61914        -0.219240     -0.187639     -0.196254
      1.37487     -1.98148      4.81906         0.127496      0.269833      0.042915
      0.33401     -1.93449      5.16148         0.033960      0.060952      0.019665
      1.44960     -2.36551      3.80197         0.009216      0.048371      0.015945
      1.98302     -2.56539      5.51154         0.038196      0.059547      0.000761
     -5.02708     -1.76655      9.71535        -0.000750     -0.015611     -0.017806
     -4.20240     -3.38058      7.78980         0.002057     -0.007020     -0.003447
     -3.33403     -0.87353      7.86815         0.013877     -0.028789     -0.014181
     -1.74628      0.11713      9.79116         0.051292     -0.071928     -0.003780
     -1.74551      1.34108      2.42611        -0.010042     -0.013890      0.008054
     -1.70713      1.11064      7.33685         0.030871     -0.050928     -0.031580
     -1.04395      1.89899      4.89527        -0.042571      0.027380      0.000004
     -0.77897      3.52083      6.96723         0.038098     -0.001844      0.003692
     -0.73643     -1.33778      7.78390         0.012706     -0.010617     -0.018297
     -0.52706     -1.04632     11.90151        -0.000223     -0.013064      0.012386
     -4.56810      1.86212      9.65870        -0.318158     -0.214798      0.041626
      0.72012     -3.49770      7.71018        -0.025106     -0.022832      0.065230
      0.84412      5.57313      6.65956         0.001089      0.003024     -0.002733
      0.77130      1.09484      3.10452        -0.026374     -0.002599      0.067581
      0.88187     -1.86549      9.83225         0.003622      0.010826      0.007172
      0.88070      1.42072      6.66557        -0.008741      0.001423     -0.078991
      1.47909     -4.92389      9.80702         0.042797     -0.004071      0.015566
      1.92799     -1.14679      7.53749         0.002904      0.001371      0.042355
      1.93045     -0.58490      4.84039         0.125407      0.218123     -0.005883
     -2.09281      1.04732     12.23624        -0.007639     -0.039835      0.038634
     -5.85342     -1.33034      7.23961        -0.001618     -0.008405     -0.005170
     -1.74407      5.96027      7.15408         0.016052      0.041615     -0.082891
      3.38240      1.18237      3.43394         0.034457     -0.029372      0.152294
      3.69286      0.89382      6.58665         0.018899      0.000209     -0.060958
      4.53941      3.38913      6.98973        -0.013087     -0.005593     -0.002370
     -4.60343     -1.83974      8.14643         0.000770     -0.011166     -0.024594
     -1.87270     -0.25297      8.20065         0.014012     -0.045772     -0.012908
     -1.86640     -0.30573     11.36213         0.013719     -0.016037      0.007639
     -0.65819      5.02532      6.37863         0.040561     -0.030391     -0.053390
     -0.61134      1.96343      6.47189        -0.019549     -0.001219     -0.025963
     -0.57570      1.97224      3.34370        -0.048609      0.012693      0.018585
      0.72681     -1.94074      8.22394        -0.023180     -0.036152      0.022729
      0.75542     -1.94247     11.43802        -0.008652     -0.009015     -0.000055
      0.88566     -4.99815      8.30754         0.017054     -0.035286      0.058489
      2.09145      0.23390      3.36023         0.035541      0.079610     -0.157637
      4.93044      1.88011      6.46307         0.017052      0.007072     -0.017083
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.95508376 eV

  ML energy  without entropy=     -319.95508376  ML energy(sigma->0) =     -319.95508376

      MLFF:  cpu time      0.0152: real time      0.0262
     LOOP+:  cpu time      0.0152: real time      0.0262

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.53883000 E(eV): -.31995508E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      340  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.13435   -11.71890   -11.56884     1.20457    -0.56792    -0.27871
  in kB     -26.15481   -23.33619   -23.03736     2.39869    -1.13092    -0.55501
  external pressure =      -24.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.18 kB
  Total+kin.   -26.155     -23.336     -23.037       2.399      -1.131      -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)
 -----------------------------------------------------------------------------------
      2.12685      0.23470      6.54506         0.031941      0.071956      0.173125
     -3.69942      2.59977      9.61869        -0.219480     -0.185980     -0.195865
      1.37517     -1.98086      4.81916         0.125839      0.266034      0.042912
      0.33432     -1.93393      5.16166         0.033590      0.060530      0.019734
      1.44969     -2.36506      3.80212         0.008973      0.047915      0.015767
      1.98337     -2.56483      5.51154         0.037865      0.058750      0.000815
     -5.02708     -1.76657      9.71532        -0.000679     -0.015744     -0.017802
     -4.20239     -3.38060      7.78979         0.001950     -0.007048     -0.003603
     -3.33401     -0.87358      7.86813         0.013799     -0.028596     -0.014093
     -1.74619      0.11701      9.79116         0.051142     -0.071676     -0.003786
     -1.74552      1.34105      2.42613        -0.010015     -0.013797      0.008174
     -1.70708      1.11055      7.33679         0.030564     -0.050647     -0.031367
     -1.04402      1.89904      4.89527        -0.042880      0.027507     -0.000036
     -0.77891      3.52083      6.96724         0.037890     -0.001758      0.003707
     -0.73641     -1.33779      7.78387         0.012650     -0.010842     -0.018444
     -0.52706     -1.04634     11.90153        -0.000211     -0.013089      0.012526
     -4.56865      1.86175      9.65877        -0.316896     -0.214098      0.041586
      0.72008     -3.49773      7.71029        -0.024885     -0.022746      0.064670
      0.84412      5.57313      6.65956         0.001193      0.002802     -0.002844
      0.77126      1.09483      3.10464        -0.026215     -0.002375      0.066403
      0.88187     -1.86547      9.83227         0.003509      0.010805      0.007254
      0.88069      1.42073      6.66543        -0.008692      0.001713     -0.078088
      1.47916     -4.92390      9.80704         0.043217     -0.003880      0.015550
      1.92799     -1.14679      7.53756         0.002856      0.001613      0.042184
      1.93066     -0.58452      4.84038         0.125281      0.216870     -0.005396
     -2.09282      1.04725     12.23631        -0.007520     -0.039595      0.038287
     -5.85342     -1.33036      7.23960        -0.001578     -0.008363     -0.005205
     -1.74405      5.96034      7.15394         0.015977      0.041972     -0.082374
      3.38246      1.18231      3.43420         0.034533     -0.028523      0.150488
      3.69289      0.89382      6.58655         0.019093      0.000304     -0.059889
      4.53939      3.38912      6.98973        -0.012977     -0.005564     -0.002343
     -4.60343     -1.83976      8.14641         0.000833     -0.011276     -0.024689
     -1.87268     -0.25302      8.20064         0.014183     -0.045836     -0.012956
     -1.86638     -0.30575     11.36214         0.013731     -0.016143      0.007685
     -0.65815      5.02529      6.37857         0.040090     -0.029866     -0.053016
     -0.61136      1.96343      6.47186        -0.019494     -0.001234     -0.025973
     -0.57575      1.97225      3.34371        -0.048303      0.012530      0.018522
      0.72679     -1.94077      8.22396        -0.022795     -0.035972      0.022798
      0.75541     -1.94248     11.43802        -0.008627     -0.009034      0.000157
      0.88568     -4.99818      8.30760         0.017506     -0.035055      0.058407
      2.09149      0.23397      3.36007         0.035759      0.080321     -0.156069
      4.93046      1.88012      6.46306         0.017287      0.007115     -0.016913
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.95628898 eV

  ML energy  without entropy=     -319.95628898  ML energy(sigma->0) =     -319.95628898

      MLFF:  cpu time      0.0182: real time      0.0184
     LOOP+:  cpu time      0.0182: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.54062028 E(eV): -.31995629E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      341  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.12482   -11.71023   -11.56114     1.20592    -0.56998    -0.27856
  in kB     -26.13584   -23.31891   -23.02203     2.40138    -1.13502    -0.55470
  external pressure =      -24.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.16 kB
  Total+kin.   -26.136     -23.319     -23.022       2.402      -1.135      -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)
 -----------------------------------------------------------------------------------
      2.12688      0.23477      6.54524         0.032045      0.072079      0.171606
     -3.69993      2.59934      9.61824        -0.219711     -0.184335     -0.195470
      1.37546     -1.98024      4.81926         0.124209      0.262312      0.042906
      0.33463     -1.93337      5.16185         0.033226      0.060107      0.019800
      1.44977     -2.36461      3.80227         0.008728      0.047463      0.015594
      1.98372     -2.56428      5.51155         0.037530      0.057959      0.000864
     -5.02708     -1.76660      9.71529        -0.000608     -0.015876     -0.017796
     -4.20239     -3.38061      7.78979         0.001843     -0.007077     -0.003760
     -3.33399     -0.87363      7.86810         0.013721     -0.028400     -0.014004
     -1.74610      0.11688      9.79115         0.050989     -0.071421     -0.003791
     -1.74554      1.34103      2.42614        -0.009987     -0.013705      0.008293
     -1.70703      1.11046      7.33674         0.030258     -0.050364     -0.031152
     -1.04410      1.89909      4.89527        -0.043181      0.027629     -0.000075
     -0.77884      3.52083      6.96724         0.037678     -0.001669      0.003721
     -0.73639     -1.33781      7.78383         0.012592     -0.011066     -0.018588
     -0.52706     -1.04636     11.90156        -0.000199     -0.013113      0.012667
     -4.56920      1.86138      9.65884        -0.315635     -0.213403      0.041546
      0.72004     -3.49777      7.71040        -0.024659     -0.022657      0.064110
      0.84412      5.57314      6.65955         0.001295      0.002580     -0.002955
      0.77121      1.09483      3.10475        -0.026050     -0.002154      0.065234
      0.88188     -1.86545      9.83228         0.003394      0.010784      0.007333
      0.88067      1.42073      6.66529        -0.008641      0.001999     -0.077189
      1.47923     -4.92391      9.80707         0.043629     -0.003691      0.015532
      1.92800     -1.14679      7.53764         0.002806      0.001859      0.042009
      1.93088     -0.58415      4.84037         0.125129      0.215555     -0.004924
     -2.09284      1.04718     12.23638        -0.007399     -0.039353      0.037937
     -5.85342     -1.33037      7.23960        -0.001537     -0.008320     -0.005241
     -1.74402      5.96041      7.15379         0.015907      0.042325     -0.081851
      3.38252      1.18226      3.43447         0.034598     -0.027678      0.148685
      3.69292      0.89382      6.58644         0.019284      0.000398     -0.058823
      4.53936      3.38911      6.98972        -0.012867     -0.005535     -0.002315
     -4.60343     -1.83977      8.14638         0.000896     -0.011384     -0.024779
     -1.87267     -0.25306      8.20063         0.014353     -0.045897     -0.013003
     -1.86637     -0.30576     11.36215         0.013743     -0.016250      0.007728
     -0.65811      5.02526      6.37852         0.039614     -0.029340     -0.052637
     -0.61138      1.96342      6.47183        -0.019444     -0.001243     -0.025976
     -0.57579      1.97226      3.34373        -0.047998      0.012371      0.018458
      0.72676     -1.94081      8.22398        -0.022408     -0.035789      0.022860
      0.75540     -1.94249     11.43802        -0.008601     -0.009050      0.000368
      0.88569     -4.99821      8.30765         0.017967     -0.034812      0.058315
      2.09152      0.23405      3.35991         0.035969      0.081004     -0.154496
      4.93047      1.88013      6.46304         0.017524      0.007160     -0.016741
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.95749026 eV

  ML energy  without entropy=     -319.95749026  ML energy(sigma->0) =     -319.95749026

      MLFF:  cpu time      0.0148: real time      0.0263
     LOOP+:  cpu time      0.0148: real time      0.0263

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.54241463 E(eV): -.31995749E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      342  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.11530   -11.70168   -11.55356     1.20728    -0.57203    -0.27838
  in kB     -26.11687   -23.30190   -23.00693     2.40410    -1.13910    -0.55434
  external pressure =      -24.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.14 kB
  Total+kin.   -26.117     -23.302     -23.007       2.404      -1.139      -0.554
  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)
 -----------------------------------------------------------------------------------
      2.12692      0.23485      6.54542         0.032144      0.072190      0.170093
     -3.70044      2.59890      9.61778        -0.219935     -0.182703     -0.195069
      1.37576     -1.97962      4.81936         0.122604      0.258667      0.042896
      0.33495     -1.93280      5.16203         0.032867      0.059683      0.019863
      1.44986     -2.36417      3.80241         0.008483      0.047014      0.015426
      1.98407     -2.56374      5.51156         0.037192      0.057173      0.000910
     -5.02708     -1.76663      9.71526        -0.000538     -0.016007     -0.017787
     -4.20238     -3.38062      7.78978         0.001736     -0.007105     -0.003918
     -3.33396     -0.87368      7.86808         0.013642     -0.028203     -0.013913
     -1.74601      0.11676      9.79115         0.050834     -0.071162     -0.003796
     -1.74556      1.34101      2.42616        -0.009956     -0.013616      0.008412
     -1.70697      1.11037      7.33668         0.029953     -0.050079     -0.030937
     -1.04417      1.89914      4.89527        -0.043472      0.027747     -0.000114
     -0.77877      3.52082      6.96725         0.037461     -0.001580      0.003732
     -0.73637     -1.33783      7.78380         0.012534     -0.011290     -0.018731
     -0.52707     -1.04638     11.90158        -0.000188     -0.013136      0.012808
     -4.56975      1.86100      9.65891        -0.314375     -0.212713      0.041506
      0.71999     -3.49781      7.71052        -0.024428     -0.022563      0.063549
      0.84412      5.57314      6.65955         0.001395      0.002359     -0.003065
      0.77117      1.09483      3.10487        -0.025880     -0.001935      0.064073
      0.88189     -1.86543      9.83229         0.003278      0.010762      0.007410
      0.88066      1.42073      6.66516        -0.008587      0.002283     -0.076294
      1.47931     -4.92392      9.80710         0.044034     -0.003505      0.015514
      1.92800     -1.14679      7.53771         0.002755      0.002109      0.041832
      1.93110     -0.58377      4.84036         0.124953      0.214182     -0.004466
     -2.09285      1.04712     12.23645        -0.007278     -0.039110      0.037585
     -5.85342     -1.33039      7.23959        -0.001495     -0.008278     -0.005276
     -1.74399      5.96049      7.15365         0.015844      0.042674     -0.081322
      3.38258      1.18221      3.43473         0.034653     -0.026835      0.146886
      3.69296      0.89382      6.58634         0.019469      0.000491     -0.057761
      4.53934      3.38910      6.98972        -0.012757     -0.005507     -0.002288
     -4.60343     -1.83978      8.14636         0.000960     -0.011491     -0.024865
     -1.87266     -0.25311      8.20061         0.014521     -0.045955     -0.013048
     -1.86635     -0.30578     11.36215         0.013754     -0.016356      0.007767
     -0.65807      5.02523      6.37847         0.039135     -0.028812     -0.052253
     -0.61140      1.96342      6.47181        -0.019398     -0.001246     -0.025972
     -0.57584      1.97228      3.34375        -0.047693      0.012215      0.018393
      0.72674     -1.94084      8.22401        -0.022019     -0.035604      0.022914
      0.75539     -1.94250     11.43802        -0.008575     -0.009064      0.000579
      0.88571     -4.99825      8.30771         0.018438     -0.034559      0.058213
      2.09156      0.23413      3.35976         0.036172      0.081660     -0.152919
      4.93049      1.88013      6.46302         0.017763      0.007205     -0.016566
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.95868762 eV

  ML energy  without entropy=     -319.95868762  ML energy(sigma->0) =     -319.95868762

      MLFF:  cpu time      0.0135: real time      0.0137
     LOOP+:  cpu time      0.0135: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.54421306 E(eV): -.31995869E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      343  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.10577   -11.69327   -11.54608     1.20867    -0.57407    -0.27817
  in kB     -26.09790   -23.28514   -22.99204     2.40687    -1.14317    -0.55394
  external pressure =      -24.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.12 kB
  Total+kin.   -26.098     -23.285     -22.992       2.407      -1.143      -0.554
  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)
 -----------------------------------------------------------------------------------
      2.12695      0.23492      6.54560         0.032237      0.072289      0.168585
     -3.70096      2.59847      9.61732        -0.220149     -0.181084     -0.194661
      1.37605     -1.97900      4.81946         0.121024      0.255095      0.042881
      0.33526     -1.93223      5.16222         0.032513      0.059259      0.019924
      1.44994     -2.36372      3.80256         0.008238      0.046568      0.015262
      1.98443     -2.56319      5.51157         0.036851      0.056394      0.000951
     -5.02708     -1.76666      9.71523        -0.000468     -0.016136     -0.017775
     -4.20238     -3.38063      7.78977         0.001631     -0.007134     -0.004076
     -3.33394     -0.87373      7.86805         0.013562     -0.028005     -0.013822
     -1.74592      0.11663      9.79114         0.050676     -0.070900     -0.003802
     -1.74558      1.34098      2.42617        -0.009924     -0.013529      0.008530
     -1.70692      1.11028      7.33663         0.029649     -0.049792     -0.030720
     -1.04425      1.89918      4.89527        -0.043755      0.027862     -0.000152
     -0.77871      3.52082      6.96726         0.037241     -0.001489      0.003742
     -0.73634     -1.33785      7.78377         0.012476     -0.011513     -0.018872
     -0.52707     -1.04641     11.90160        -0.000177     -0.013158      0.012950
     -4.57031      1.86063      9.65899        -0.313118     -0.212028      0.041466
      0.71995     -3.49785      7.71063        -0.024191     -0.022466      0.062988
      0.84413      5.57315      6.65954         0.001494      0.002139     -0.003174
      0.77112      1.09482      3.10498        -0.025704     -0.001719      0.062922
      0.88189     -1.86541      9.83230         0.003161      0.010738      0.007484
      0.88064      1.42073      6.66502        -0.008531      0.002564     -0.075403
      1.47939     -4.92392      9.80713         0.044432     -0.003322      0.015496
      1.92801     -1.14678      7.53779         0.002703      0.002362      0.041652
      1.93132     -0.58339      4.84035         0.124753      0.212754     -0.004023
     -2.09286      1.04705     12.23651        -0.007156     -0.038866      0.037231
     -5.85343     -1.33040      7.23958        -0.001452     -0.008235     -0.005311
     -1.74396      5.96056      7.15350         0.015786      0.043020     -0.080788
      3.38264      1.18217      3.43499         0.034699     -0.025996      0.145091
      3.69299      0.89382      6.58623         0.019650      0.000583     -0.056702
      4.53932      3.38909      6.98972        -0.012645     -0.005480     -0.002260
     -4.60343     -1.83979      8.14633         0.001025     -0.011595     -0.024948
     -1.87264     -0.25315      8.20060         0.014688     -0.046010     -0.013092
     -1.86634     -0.30580     11.36216         0.013764     -0.016462      0.007802
     -0.65803      5.02520      6.37841         0.038652     -0.028282     -0.051866
     -0.61142      1.96342      6.47178        -0.019357     -0.001242     -0.025961
     -0.57589      1.97229      3.34377        -0.047388      0.012062      0.018327
      0.72672     -1.94088      8.22403        -0.021629     -0.035416      0.022961
      0.75539     -1.94251     11.43802        -0.008549     -0.009075      0.000789
      0.88573     -4.99828      8.30777         0.018917     -0.034296      0.058103
      2.09159      0.23421      3.35960         0.036366      0.082287     -0.151338
      4.93051      1.88014      6.46300         0.018004      0.007252     -0.016388
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.95988108 eV

  ML energy  without entropy=     -319.95988108  ML energy(sigma->0) =     -319.95988108

      MLFF:  cpu time      0.0145: real time      0.0156
     LOOP+:  cpu time      0.0145: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.54601559 E(eV): -.31995988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      344  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.09626   -11.68498   -11.53872     1.21009    -0.57610    -0.27795
  in kB     -26.07895   -23.26864   -22.97738     2.40968    -1.14720    -0.55348
  external pressure =      -24.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.11 kB
  Total+kin.   -26.079     -23.268     -22.977       2.410      -1.147      -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)
 -----------------------------------------------------------------------------------
      2.12699      0.23500      6.54578         0.032326      0.072376      0.167083
     -3.70149      2.59803      9.61685        -0.220356     -0.179480     -0.194247
      1.37634     -1.97838      4.81957         0.119468      0.251593      0.042862
      0.33557     -1.93167      5.16241         0.032164      0.058835      0.019983
      1.45002     -2.36327      3.80271         0.007992      0.046126      0.015103
      1.98478     -2.56265      5.51158         0.036507      0.055620      0.000989
     -5.02708     -1.76669      9.71520        -0.000399     -0.016264     -0.017761
     -4.20238     -3.38065      7.78977         0.001526     -0.007162     -0.004235
     -3.33391     -0.87378      7.86803         0.013482     -0.027805     -0.013729
     -1.74583      0.11651      9.79113         0.050517     -0.070635     -0.003807
     -1.74560      1.34096      2.42619        -0.009890     -0.013444      0.008648
     -1.70687      1.11019      7.33657         0.029347     -0.049502     -0.030502
     -1.04433      1.89923      4.89527        -0.044028      0.027973     -0.000190
     -0.77864      3.52082      6.96726         0.037017     -0.001396      0.003750
     -0.73632     -1.33787      7.78373         0.012417     -0.011735     -0.019011
     -0.52707     -1.04643     11.90162        -0.000168     -0.013179      0.013093
     -4.57087      1.86025      9.65906        -0.311862     -0.211348      0.041426
      0.71990     -3.49789      7.71074        -0.023949     -0.022364      0.062426
      0.84413      5.57315      6.65954         0.001591      0.001920     -0.003284
      0.77107      1.09482      3.10510        -0.025523     -0.001505      0.061780
      0.88190     -1.86540      9.83232         0.003043      0.010713      0.007556
      0.88063      1.42074      6.66488        -0.008473      0.002842     -0.074517
      1.47947     -4.92393      9.80715         0.044823     -0.003141      0.015476
      1.92801     -1.14678      7.53786         0.002650      0.002619      0.041470
      1.93155     -0.58300      4.84034         0.124531      0.211276     -0.003595
     -2.09288      1.04698     12.23658        -0.007033     -0.038620      0.036876
     -5.85343     -1.33042      7.23957        -0.001409     -0.008192     -0.005346
     -1.74393      5.96064      7.15336         0.015734      0.043361     -0.080249
      3.38270      1.18212      3.43526         0.034735     -0.025159      0.143300
      3.69303      0.89382      6.58613         0.019825      0.000674     -0.055648
      4.53929      3.38908      6.98971        -0.012533     -0.005453     -0.002233
     -4.60342     -1.83980      8.14631         0.001091     -0.011696     -0.025026
     -1.87263     -0.25320      8.20059         0.014854     -0.046061     -0.013135
     -1.86633     -0.30581     11.36217         0.013773     -0.016568      0.007833
     -0.65800      5.02517      6.37836         0.038165     -0.027751     -0.051475
     -0.61144      1.96342      6.47176        -0.019319     -0.001233     -0.025944
     -0.57594      1.97230      3.34379        -0.047083      0.011913      0.018259
      0.72670     -1.94092      8.22405        -0.021237     -0.035225      0.023001
      0.75538     -1.94252     11.43802        -0.008522     -0.009085      0.000999
      0.88575     -4.99832      8.30783         0.019405     -0.034023      0.057983
      2.09163      0.23430      3.35945         0.036553      0.082887     -0.149753
      4.93053      1.88015      6.46299         0.018247      0.007300     -0.016207
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.96107068 eV

  ML energy  without entropy=     -319.96107068  ML energy(sigma->0) =     -319.96107068

      MLFF:  cpu time      0.0107: real time      0.0125
     LOOP+:  cpu time      0.0107: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.54782222 E(eV): -.31996107E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      345  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.08675   -11.67682   -11.53147     1.21152    -0.57812    -0.27769
  in kB     -26.06001   -23.25238   -22.96295     2.41254    -1.15122    -0.55298
  external pressure =      -24.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.09 kB
  Total+kin.   -26.060     -23.252     -22.963       2.413      -1.151      -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)
 -----------------------------------------------------------------------------------
      2.12702      0.23508      6.54596         0.032409      0.072450      0.165587
     -3.70202      2.59760      9.61639        -0.220554     -0.177889     -0.193827
      1.37663     -1.97777      4.81967         0.117935      0.248161      0.042839
      0.33589     -1.93110      5.16260         0.031819      0.058412      0.020038
      1.45010     -2.36283      3.80285         0.007746      0.045687      0.014947
      1.98514     -2.56210      5.51158         0.036160      0.054853      0.001023
     -5.02708     -1.76672      9.71517        -0.000330     -0.016391     -0.017744
     -4.20238     -3.38066      7.78976         0.001423     -0.007190     -0.004395
     -3.33389     -0.87383      7.86800         0.013401     -0.027604     -0.013635
     -1.74574      0.11638      9.79112         0.050354     -0.070366     -0.003812
     -1.74561      1.34093      2.42620        -0.009854     -0.013361      0.008765
     -1.70681      1.11010      7.33652         0.029046     -0.049211     -0.030283
     -1.04441      1.89928      4.89526        -0.044292      0.028079     -0.000227
     -0.77857      3.52081      6.96727         0.036789     -0.001303      0.003756
     -0.73630     -1.33789      7.78370         0.012357     -0.011956     -0.019148
     -0.52707     -1.04645     11.90165        -0.000159     -0.013200      0.013236
     -4.57144      1.85986      9.65914        -0.310608     -0.210674      0.041386
      0.71986     -3.49794      7.71086        -0.023701     -0.022258      0.061864
      0.84413      5.57315      6.65953         0.001687      0.001702     -0.003392
      0.77103      1.09482      3.10521        -0.025336     -0.001293      0.060649
      0.88190     -1.86538      9.83233         0.002924      0.010688      0.007626
      0.88061      1.42074      6.66475        -0.008414      0.003117     -0.073636
      1.47955     -4.92393      9.80718         0.045206     -0.002962      0.015457
      1.92802     -1.14677      7.53794         0.002595      0.002878      0.041285
      1.93177     -0.58262      4.84034         0.124288      0.209748     -0.003182
     -2.09289      1.04691     12.23665        -0.006909     -0.038373      0.036518
     -5.85343     -1.33043      7.23956        -0.001364     -0.008148     -0.005381
     -1.74390      5.96071      7.15321         0.015687      0.043698     -0.079706
      3.38276      1.18207      3.43552         0.034762     -0.024326      0.141514
      3.69306      0.89382      6.58603         0.019997      0.000764     -0.054599
      4.53927      3.38907      6.98971        -0.012420     -0.005426     -0.002205
     -4.60342     -1.83981      8.14628         0.001158     -0.011796     -0.025101
     -1.87261     -0.25325      8.20057         0.015019     -0.046109     -0.013176
     -1.86631     -0.30583     11.36218         0.013781     -0.016674      0.007861
     -0.65796      5.02514      6.37831         0.037674     -0.027219     -0.051080
     -0.61146      1.96342      6.47173        -0.019285     -0.001217     -0.025921
     -0.57599      1.97231      3.34381        -0.046777      0.011767      0.018190
      0.72667     -1.94095      8.22408        -0.020844     -0.035032      0.023034
      0.75537     -1.94253     11.43802        -0.008494     -0.009091      0.001209
      0.88577     -4.99836      8.30789         0.019900     -0.033740      0.057853
      2.09167      0.23438      3.35929         0.036732      0.083459     -0.148164
      4.93055      1.88015      6.46297         0.018491      0.007349     -0.016024
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.96225643 eV

  ML energy  without entropy=     -319.96225643  ML energy(sigma->0) =     -319.96225643

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.54963296 E(eV): -.31996226E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      346  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.07724   -11.66878   -11.52434     1.21298    -0.58012    -0.27741
  in kB     -26.04109   -23.23637   -22.94875     2.41545    -1.15521    -0.55242
  external pressure =      -24.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.08 kB
  Total+kin.   -26.041     -23.236     -22.949       2.416      -1.155      -0.552
  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)
 -----------------------------------------------------------------------------------
      2.12706      0.23516      6.54614         0.032488      0.072513      0.164097
     -3.70255      2.59716      9.61591        -0.220743     -0.176312     -0.193401
      1.37692     -1.97716      4.81977         0.116423      0.244794      0.042811
      0.33620     -1.93052      5.16279         0.031479      0.057988      0.020091
      1.45018     -2.36238      3.80300         0.007500      0.045251      0.014795
      1.98549     -2.56157      5.51159         0.035811      0.054091      0.001053
     -5.02708     -1.76674      9.71513        -0.000262     -0.016516     -0.017724
     -4.20237     -3.38067      7.78975         0.001320     -0.007218     -0.004555
     -3.33386     -0.87389      7.86798         0.013319     -0.027402     -0.013540
     -1.74564      0.11625      9.79112         0.050189     -0.070094     -0.003818
     -1.74563      1.34091      2.42622        -0.009817     -0.013280      0.008881
     -1.70676      1.11001      7.33646         0.028746     -0.048918     -0.030062
     -1.04449      1.89934      4.89526        -0.044547      0.028182     -0.000263
     -0.77850      3.52081      6.96728         0.036557     -0.001208      0.003761
     -0.73628     -1.33791      7.78367         0.012298     -0.012176     -0.019283
     -0.52707     -1.04648     11.90167        -0.000150     -0.013220      0.013380
     -4.57201      1.85948      9.65921        -0.309357     -0.210005      0.041347
      0.71982     -3.49798      7.71097        -0.023447     -0.022149      0.061302
      0.84413      5.57316      6.65952         0.001780      0.001485     -0.003500
      0.77098      1.09481      3.10532        -0.025145     -0.001083      0.059527
      0.88191     -1.86536      9.83234         0.002804      0.010661      0.007693
      0.88060      1.42075      6.66461        -0.008352      0.003389     -0.072760
      1.47963     -4.92394      9.80721         0.045582     -0.002787      0.015436
      1.92802     -1.14677      7.53801         0.002540      0.003141      0.041098
      1.93200     -0.58223      4.84033         0.124024      0.208176     -0.002782
     -2.09290      1.04684     12.23671        -0.006784     -0.038125      0.036159
     -5.85343     -1.33045      7.23955        -0.001319     -0.008105     -0.005416
     -1.74388      5.96079      7.15307         0.015646      0.044031     -0.079157
      3.38283      1.18203      3.43578         0.034780     -0.023496      0.139733
      3.69310      0.89382      6.58593         0.020163      0.000852     -0.053554
      4.53925      3.38906      6.98970        -0.012306     -0.005399     -0.002178
     -4.60342     -1.83983      8.14626         0.001225     -0.011894     -0.025171
     -1.87260     -0.25329      8.20056         0.015182     -0.046154     -0.013216
     -1.86630     -0.30585     11.36219         0.013789     -0.016779      0.007884
     -0.65792      5.02511      6.37826         0.037181     -0.026686     -0.050682
     -0.61148      1.96342      6.47170        -0.019255     -0.001195     -0.025891
     -0.57604      1.97232      3.34383        -0.046470      0.011624      0.018120
      0.72665     -1.94099      8.22410        -0.020449     -0.034835      0.023060
      0.75536     -1.94254     11.43802        -0.008466     -0.009096      0.001418
      0.88579     -4.99839      8.30795         0.020402     -0.033448      0.057715
      2.09171      0.23447      3.35914         0.036904      0.084003     -0.146572
      4.93056      1.88016      6.46295         0.018736      0.007399     -0.015839
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.96343836 eV

  ML energy  without entropy=     -319.96343836  ML energy(sigma->0) =     -319.96343836

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.55144782 E(eV): -.31996344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      347  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.06775   -11.66086   -11.51733     1.21447    -0.58211    -0.27711
  in kB     -26.02218   -23.22060   -22.93478     2.41841    -1.15918    -0.55182
  external pressure =      -24.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.06 kB
  Total+kin.   -26.022     -23.220     -22.935       2.419      -1.159      -0.552
  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)
 -----------------------------------------------------------------------------------
      2.12709      0.23523      6.54632         0.032562      0.072564      0.162613
     -3.70309      2.59673      9.61544        -0.220925     -0.174749     -0.192969
      1.37721     -1.97656      4.81988         0.114933      0.241491      0.042779
      0.33651     -1.92995      5.16299         0.031144      0.057565      0.020142
      1.45025     -2.36193      3.80315         0.007253      0.044819      0.014647
      1.98585     -2.56103      5.51160         0.035460      0.053336      0.001080
     -5.02708     -1.76678      9.71510        -0.000194     -0.016640     -0.017701
     -4.20237     -3.38069      7.78974         0.001219     -0.007245     -0.004715
     -3.33384     -0.87394      7.86795         0.013237     -0.027198     -0.013444
     -1.74555      0.11612      9.79111         0.050023     -0.069819     -0.003823
     -1.74565      1.34088      2.42623        -0.009778     -0.013201      0.008996
     -1.70671      1.10992      7.33641         0.028448     -0.048623     -0.029841
     -1.04457      1.89939      4.89526        -0.044792      0.028280     -0.000299
     -0.77844      3.52081      6.96728         0.036322     -0.001112      0.003763
     -0.73625     -1.33794      7.78363         0.012237     -0.012396     -0.019416
     -0.52707     -1.04650     11.90170        -0.000142     -0.013239      0.013524
     -4.57258      1.85909      9.65929        -0.308107     -0.209342      0.041308
      0.71977     -3.49802      7.71108        -0.023188     -0.022035      0.060740
      0.84414      5.57316      6.65952         0.001872      0.001269     -0.003608
      0.77093      1.09481      3.10543        -0.024949     -0.000876      0.058417
      0.88191     -1.86534      9.83236         0.002683      0.010633      0.007759
      0.88058      1.42076      6.66448        -0.008289      0.003658     -0.071889
      1.47971     -4.92394      9.80724         0.045951     -0.002614      0.015415
      1.92803     -1.14676      7.53809         0.002483      0.003406      0.040909
      1.93223     -0.58185      4.84032         0.123741      0.206562     -0.002396
     -2.09291      1.04676     12.23678        -0.006658     -0.037877      0.035798
     -5.85344     -1.33046      7.23954        -0.001273     -0.008061     -0.005450
     -1.74385      5.96087      7.15292         0.015610      0.044359     -0.078604
      3.38289      1.18198      3.43604         0.034789     -0.022669      0.137958
      3.69313      0.89382      6.58583         0.020325      0.000940     -0.052514
      4.53923      3.38905      6.98970        -0.012191     -0.005373     -0.002150
     -4.60342     -1.83984      8.14623         0.001292     -0.011989     -0.025237
     -1.87258     -0.25334      8.20055         0.015344     -0.046195     -0.013254
     -1.86628     -0.30586     11.36219         0.013795     -0.016885      0.007904
     -0.65788      5.02508      6.37820         0.036685     -0.026152     -0.050280
     -0.61150      1.96342      6.47167        -0.019228     -0.001167     -0.025855
     -0.57609      1.97234      3.34385        -0.046163      0.011485      0.018049
      0.72663     -1.94103      8.22412        -0.020054     -0.034636      0.023079
      0.75535     -1.94255     11.43802        -0.008438     -0.009098      0.001626
      0.88581     -4.99843      8.30801         0.020911     -0.033147      0.057568
      2.09175      0.23456      3.35898         0.037068      0.084521     -0.144978
      4.93058      1.88017      6.46294         0.018983      0.007449     -0.015651
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.96461650 eV

  ML energy  without entropy=     -319.96461650  ML energy(sigma->0) =     -319.96461650

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.55326682 E(eV): -.31996462E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      348  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.05827   -11.65305   -11.51043     1.21598    -0.58409    -0.27678
  in kB     -26.00330   -23.20505   -22.92105     2.42142    -1.16311    -0.55116
  external pressure =      -24.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.04 kB
  Total+kin.   -26.003     -23.205     -22.921       2.422      -1.163      -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)
 -----------------------------------------------------------------------------------
      2.12713      0.23531      6.54650         0.032630      0.072603      0.161135
     -3.70364      2.59629      9.61496        -0.221097     -0.173200     -0.192531
      1.37750     -1.97595      4.81998         0.113462      0.238251      0.042742
      0.33682     -1.92938      5.16319         0.030813      0.057142      0.020190
      1.45033     -2.36148      3.80329         0.007006      0.044389      0.014503
      1.98620     -2.56049      5.51161         0.035106      0.052588      0.001104
     -5.02708     -1.76681      9.71507        -0.000127     -0.016762     -0.017676
     -4.20237     -3.38070      7.78974         0.001118     -0.007272     -0.004876
     -3.33382     -0.87399      7.86793         0.013155     -0.026993     -0.013347
     -1.74546      0.11599      9.79110         0.049853     -0.069541     -0.003829
     -1.74567      1.34086      2.42625        -0.009737     -0.013125      0.009111
     -1.70665      1.10983      7.33635         0.028151     -0.048326     -0.029618
     -1.04465      1.89944      4.89526        -0.045027      0.028375     -0.000334
     -0.77837      3.52081      6.96729         0.036082     -0.001015      0.003764
     -0.73623     -1.33796      7.78359         0.012176     -0.012614     -0.019547
     -0.52707     -1.04653     11.90172        -0.000135     -0.013258      0.013669
     -4.57315      1.85870      9.65937        -0.306859     -0.208684      0.041269
      0.71973     -3.49806      7.71120        -0.022923     -0.021917      0.060177
      0.84414      5.57316      6.65951         0.001962      0.001055     -0.003715
      0.77089      1.09481      3.10554        -0.024748     -0.000671      0.057317
      0.88192     -1.86532      9.83237         0.002560      0.010604      0.007822
      0.88057      1.42076      6.66434        -0.008224      0.003924     -0.071023
      1.47980     -4.92395      9.80727         0.046312     -0.002444      0.015393
      1.92803     -1.14676      7.53816         0.002426      0.003674      0.040718
      1.93246     -0.58146      4.84032         0.123440      0.204908     -0.002025
     -2.09293      1.04669     12.23685        -0.006531     -0.037627      0.035435
     -5.85344     -1.33048      7.23953        -0.001226     -0.008017     -0.005484
     -1.74382      5.96096      7.15277         0.015579      0.044682     -0.078047
      3.38295      1.18194      3.43630         0.034790     -0.021846      0.136189
      3.69317      0.89382      6.58573         0.020482      0.001027     -0.051480
      4.53920      3.38904      6.98970        -0.012076     -0.005347     -0.002122
     -4.60342     -1.83985      8.14620         0.001360     -0.012082     -0.025298
     -1.87256     -0.25339      8.20053         0.015504     -0.046233     -0.013291
     -1.86627     -0.30588     11.36220         0.013801     -0.016990      0.007920
     -0.65784      5.02505      6.37815         0.036187     -0.025617     -0.049875
     -0.61152      1.96342      6.47165        -0.019204     -0.001133     -0.025812
     -0.57613      1.97235      3.34386        -0.045856      0.011348      0.017977
      0.72661     -1.94106      8.22415        -0.019658     -0.034434      0.023092
      0.75534     -1.94255     11.43802        -0.008410     -0.009098      0.001834
      0.88583     -4.99846      8.30807         0.021427     -0.032836      0.057411
      2.09178      0.23465      3.35883         0.037226      0.085012     -0.143381
      4.93060      1.88018      6.46292         0.019230      0.007500     -0.015460
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.96579086 eV

  ML energy  without entropy=     -319.96579086  ML energy(sigma->0) =     -319.96579086

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.55508997 E(eV): -.31996579E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      349  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.04880   -11.64536   -11.50365     1.21752    -0.58605    -0.27643
  in kB     -25.98445   -23.18974   -22.90755     2.42448    -1.16702    -0.55046
  external pressure =      -24.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.03 kB
  Total+kin.   -25.984     -23.190     -22.907       2.425      -1.167      -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)
 -----------------------------------------------------------------------------------
      2.12716      0.23540      6.54668         0.032694      0.072631      0.159663
     -3.70419      2.59586      9.61448        -0.221262     -0.171665     -0.192087
      1.37778     -1.97535      4.82009         0.112011      0.235069      0.042700
      0.33713     -1.92880      5.16339         0.030485      0.056720      0.020236
      1.45040     -2.36103      3.80344         0.006759      0.043963      0.014361
      1.98655     -2.55996      5.51163         0.034751      0.051845      0.001124
     -5.02708     -1.76684      9.71503        -0.000061     -0.016883     -0.017649
     -4.20237     -3.38071      7.78973         0.001019     -0.007298     -0.005038
     -3.33379     -0.87404      7.86790         0.013071     -0.026787     -0.013249
     -1.74536      0.11586      9.79110         0.049682     -0.069259     -0.003834
     -1.74569      1.34083      2.42627        -0.009694     -0.013051      0.009224
     -1.70660      1.10974      7.33630         0.027856     -0.048027     -0.029395
     -1.04474      1.89949      4.89526        -0.045253      0.028465     -0.000367
     -0.77830      3.52080      6.96730         0.035838     -0.000916      0.003764
     -0.73621     -1.33798      7.78356         0.012115     -0.012830     -0.019676
     -0.52707     -1.04655     11.90175        -0.000129     -0.013276      0.013814
     -4.57373      1.85831      9.65944        -0.305614     -0.208031      0.041230
      0.71969     -3.49810      7.71131        -0.022652     -0.021795      0.059615
      0.84414      5.57316      6.65950         0.002051      0.000842     -0.003821
      0.77084      1.09481      3.10565        -0.024543     -0.000469      0.056229
      0.88192     -1.86530      9.83239         0.002437      0.010575      0.007882
      0.88055      1.42077      6.66421        -0.008158      0.004187     -0.070164
      1.47988     -4.92395      9.80730         0.046665     -0.002277      0.015370
      1.92804     -1.14675      7.53824         0.002368      0.003945      0.040526
      1.93269     -0.58108      4.84032         0.123121      0.203218     -0.001666
     -2.09294      1.04662     12.23691        -0.006403     -0.037376      0.035070
     -5.85344     -1.33049      7.23952        -0.001178     -0.007972     -0.005517
     -1.74379      5.96104      7.15262         0.015553      0.045000     -0.077486
      3.38302      1.18190      3.43656         0.034782     -0.021026      0.134426
      3.69321      0.89383      6.58563         0.020635      0.001112     -0.050451
      4.53918      3.38903      6.98969        -0.011960     -0.005321     -0.002094
     -4.60342     -1.83986      8.14618         0.001429     -0.012172     -0.025356
     -1.87255     -0.25344      8.20052         0.015663     -0.046268     -0.013326
     -1.86625     -0.30590     11.36221         0.013805     -0.017096      0.007933
     -0.65780      5.02503      6.37809         0.035686     -0.025082     -0.049467
     -0.61154      1.96341      6.47162        -0.019184     -0.001093     -0.025764
     -0.57618      1.97236      3.34388        -0.045547      0.011215      0.017905
      0.72659     -1.94110      8.22417        -0.019261     -0.034230      0.023098
      0.75533     -1.94256     11.43802        -0.008381     -0.009096      0.002040
      0.88585     -4.99850      8.30813         0.021947     -0.032517      0.057246
      2.09182      0.23474      3.35867         0.037376      0.085476     -0.141781
      4.93062      1.88019      6.46290         0.019478      0.007551     -0.015268
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.96696147 eV

  ML energy  without entropy=     -319.96696147  ML energy(sigma->0) =     -319.96696147

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.55691727 E(eV): -.31996696E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      350  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.03935   -11.63779   -11.49699     1.21908    -0.58800    -0.27605
  in kB     -25.96563   -23.17466   -22.89429     2.42759    -1.17090    -0.54970
  external pressure =      -24.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.01 kB
  Total+kin.   -25.965     -23.174     -22.894       2.428      -1.171      -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)
 -----------------------------------------------------------------------------------
      2.12720      0.23548      6.54686         0.032752      0.072648      0.158197
     -3.70475      2.59542      9.61399        -0.221418     -0.170145     -0.191638
      1.37807     -1.97475      4.82020         0.110579      0.231946      0.042653
      0.33744     -1.92823      5.16360         0.030162      0.056298      0.020279
      1.45047     -2.36059      3.80359         0.006512      0.043541      0.014223
      1.98691     -2.55943      5.51164         0.034395      0.051109      0.001142
     -5.02708     -1.76687      9.71500         0.000004     -0.017002     -0.017618
     -4.20236     -3.38073      7.78972         0.000920     -0.007324     -0.005200
     -3.33377     -0.87409      7.86788         0.012988     -0.026579     -0.013150
     -1.74527      0.11573      9.79109         0.049509     -0.068975     -0.003840
     -1.74570      1.34081      2.42628        -0.009650     -0.012979      0.009337
     -1.70655      1.10965      7.33624         0.027563     -0.047727     -0.029170
     -1.04482      1.89955      4.89526        -0.045469      0.028552     -0.000401
     -0.77823      3.52080      6.96730         0.035591     -0.000816      0.003761
     -0.73619     -1.33801      7.78352         0.012053     -0.013046     -0.019802
     -0.52707     -1.04658     11.90177        -0.000123     -0.013292      0.013960
     -4.57431      1.85791      9.65952        -0.304370     -0.207384      0.041192
      0.71964     -3.49814      7.71142        -0.022376     -0.021669      0.059052
      0.84415      5.57317      6.65950         0.002138      0.000630     -0.003926
      0.77079      1.09481      3.10576        -0.024334     -0.000269      0.055153
      0.88193     -1.86528      9.83240         0.002313      0.010544      0.007940
      0.88054      1.42078      6.66407        -0.008091      0.004447     -0.069310
      1.47997     -4.92396      9.80732         0.047010     -0.002112      0.015347
      1.92804     -1.14674      7.53832         0.002309      0.004217      0.040331
      1.93292     -0.58069      4.84031         0.122786      0.201494     -0.001321
     -2.09295      1.04655     12.23698        -0.006274     -0.037124      0.034704
     -5.85344     -1.33051      7.23951        -0.001129     -0.007928     -0.005551
     -1.74376      5.96112      7.15248         0.015533      0.045312     -0.076921
      3.38309      1.18185      3.43681         0.034767     -0.020210      0.132671
      3.69325      0.89383      6.58553         0.020783      0.001197     -0.049427
      4.53916      3.38902      6.98969        -0.011843     -0.005296     -0.002065
     -4.60342     -1.83988      8.14615         0.001499     -0.012261     -0.025409
     -1.87253     -0.25349      8.20050         0.015820     -0.046299     -0.013360
     -1.86624     -0.30592     11.36222         0.013809     -0.017201      0.007942
     -0.65776      5.02500      6.37804         0.035183     -0.024547     -0.049057
     -0.61156      1.96341      6.47159        -0.019166     -0.001048     -0.025709
     -0.57623      1.97237      3.34390        -0.045238      0.011084      0.017831
      0.72657     -1.94114      8.22420        -0.018864     -0.034022      0.023097
      0.75532     -1.94257     11.43803        -0.008351     -0.009091      0.002246
      0.88588     -4.99853      8.30819         0.022473     -0.032190      0.057071
      2.09186      0.23483      3.35852         0.037520      0.085914     -0.140180
      4.93064      1.88019      6.46289         0.019727      0.007603     -0.015073
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.96812836 eV

  ML energy  without entropy=     -319.96812836  ML energy(sigma->0) =     -319.96812836

      MLFF:  cpu time      0.0099: real time      0.0174
     LOOP+:  cpu time      0.0099: real time      0.0174

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.55874874 E(eV): -.31996813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      351  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.02991   -11.63032   -11.49045     1.22067    -0.58993    -0.27564
  in kB     -25.94684   -23.15979   -22.88127     2.43075    -1.17475    -0.54889
  external pressure =      -24.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.00 kB
  Total+kin.   -25.947     -23.160     -22.881       2.431      -1.175      -0.549
  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)
 -----------------------------------------------------------------------------------
      2.12724      0.23556      6.54704         0.032806      0.072654      0.156737
     -3.70532      2.59498      9.61350        -0.221566     -0.168638     -0.191183
      1.37835     -1.97415      4.82031         0.109164      0.228878      0.042602
      0.33775     -1.92765      5.16380         0.029842      0.055878      0.020320
      1.45054     -2.36014      3.80373         0.006264      0.043121      0.014087
      1.98726     -2.55890      5.51165         0.034037      0.050380      0.001156
     -5.02708     -1.76690      9.71497         0.000069     -0.017120     -0.017586
     -4.20236     -3.38074      7.78971         0.000823     -0.007350     -0.005363
     -3.33374     -0.87414      7.86785         0.012903     -0.026370     -0.013049
     -1.74517      0.11559      9.79108         0.049333     -0.068687     -0.003845
     -1.74572      1.34078      2.42630        -0.009603     -0.012910      0.009449
     -1.70649      1.10956      7.33618         0.027271     -0.047426     -0.028944
     -1.04491      1.89960      4.89526        -0.045676      0.028634     -0.000433
     -0.77816      3.52080      6.96731         0.035340     -0.000715      0.003757
     -0.73616     -1.33803      7.78348         0.011990     -0.013260     -0.019927
     -0.52707     -1.04660     11.90180        -0.000118     -0.013309      0.014105
     -4.57490      1.85751      9.65960        -0.303129     -0.206742      0.041154
      0.71960     -3.49818      7.71154        -0.022093     -0.021539      0.058490
      0.84415      5.57317      6.65949         0.002223      0.000420     -0.004031
      0.77075      1.09481      3.10587        -0.024120     -0.000071      0.054088
      0.88193     -1.86526      9.83242         0.002188      0.010512      0.007996
      0.88052      1.42078      6.66394        -0.008023      0.004704     -0.068462
      1.48006     -4.92396      9.80735         0.047347     -0.001951      0.015322
      1.92805     -1.14674      7.53840         0.002249      0.004492      0.040135
      1.93316     -0.58030      4.84031         0.122436      0.199739     -0.000989
     -2.09296      1.04648     12.23705        -0.006145     -0.036871      0.034336
     -5.85345     -1.33052      7.23950        -0.001080     -0.007883     -0.005584
     -1.74373      5.96121      7.15233         0.015517      0.045619     -0.076352
      3.38315      1.18181      3.43707         0.034743     -0.019398      0.130922
      3.69329      0.89383      6.58544         0.020926      0.001281     -0.048410
      4.53913      3.38901      6.98968        -0.011725     -0.005270     -0.002037
     -4.60342     -1.83989      8.14612         0.001568     -0.012346     -0.025457
     -1.87251     -0.25354      8.20049         0.015976     -0.046326     -0.013393
     -1.86622     -0.30594     11.36223         0.013811     -0.017306      0.007947
     -0.65772      5.02497      6.37799         0.034679     -0.024011     -0.048644
     -0.61158      1.96341      6.47156        -0.019151     -0.000997     -0.025648
     -0.57628      1.97239      3.34392        -0.044927      0.010956      0.017756
      0.72654     -1.94117      8.22422        -0.018466     -0.033811      0.023090
      0.75531     -1.94258     11.43803        -0.008321     -0.009084      0.002450
      0.88590     -4.99857      8.30826         0.023004     -0.031855      0.056888
      2.09191      0.23492      3.35836         0.037657      0.086326     -0.138577
      4.93067      1.88020      6.46287         0.019976      0.007655     -0.014876
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.96929154 eV

  ML energy  without entropy=     -319.96929154  ML energy(sigma->0) =     -319.96929154

      MLFF:  cpu time      0.0098: real time      0.0189
     LOOP+:  cpu time      0.0098: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.56058438 E(eV): -.31996929E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      352  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.02050   -11.62297   -11.48404     1.22229    -0.59185    -0.27521
  in kB     -25.92808   -23.14515   -22.86849     2.43397    -1.17857    -0.54804
  external pressure =      -23.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.98 kB
  Total+kin.   -25.928     -23.145     -22.868       2.434      -1.179      -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)
 -----------------------------------------------------------------------------------
      2.12727      0.23564      6.54722         0.032855      0.072648      0.155284
     -3.70589      2.59455      9.61301        -0.221705     -0.167146     -0.190722
      1.37864     -1.97356      4.82042         0.107766      0.225864      0.042545
      0.33806     -1.92707      5.16401         0.029526      0.055459      0.020359
      1.45060     -2.35969      3.80388         0.006017      0.042704      0.013955
      1.98762     -2.55838      5.51166         0.033678      0.049657      0.001168
     -5.02708     -1.76693      9.71493         0.000133     -0.017236     -0.017551
     -4.20236     -3.38075      7.78970         0.000727     -0.007374     -0.005525
     -3.33372     -0.87419      7.86783         0.012819     -0.026160     -0.012948
     -1.74508      0.11546      9.79107         0.049155     -0.068397     -0.003851
     -1.74574      1.34076      2.42632        -0.009555     -0.012843      0.009560
     -1.70644      1.10947      7.33613         0.026981     -0.047123     -0.028717
     -1.04500      1.89966      4.89526        -0.045872      0.028712     -0.000464
     -0.77810      3.52080      6.96732         0.035085     -0.000613      0.003752
     -0.73614     -1.33806      7.78344         0.011927     -0.013472     -0.020049
     -0.52707     -1.04663     11.90183        -0.000113     -0.013324      0.014251
     -4.57549      1.85711      9.65968        -0.301890     -0.206106      0.041117
      0.71956     -3.49822      7.71165        -0.021805     -0.021405      0.057928
      0.84416      5.57317      6.65948         0.002306      0.000212     -0.004136
      0.77070      1.09481      3.10598        -0.023903      0.000124      0.053036
      0.88194     -1.86524      9.83243         0.002062      0.010479      0.008050
      0.88050      1.42079      6.66381        -0.007953      0.004958     -0.067621
      1.48015     -4.92397      9.80738         0.047676     -0.001793      0.015297
      1.92805     -1.14673      7.53847         0.002188      0.004768      0.039937
      1.93340     -0.57991      4.84031         0.122070      0.197955     -0.000670
     -2.09298      1.04641     12.23712        -0.006014     -0.036618      0.033967
     -5.85345     -1.33054      7.23949        -0.001030     -0.007838     -0.005617
     -1.74370      5.96130      7.15218         0.015507      0.045921     -0.075780
      3.38322      1.18178      3.43733         0.034712     -0.018590      0.129182
      3.69333      0.89383      6.58534         0.021064      0.001364     -0.047399
      4.53911      3.38900      6.98968        -0.011607     -0.005245     -0.002009
     -4.60341     -1.83990      8.14609         0.001639     -0.012430     -0.025501
     -1.87250     -0.25359      8.20047         0.016130     -0.046351     -0.013424
     -1.86621     -0.30596     11.36224         0.013813     -0.017411      0.007948
     -0.65768      5.02494      6.37793         0.034173     -0.023476     -0.048228
     -0.61161      1.96341      6.47154        -0.019139     -0.000940     -0.025581
     -0.57633      1.97240      3.34394        -0.044615      0.010830      0.017681
      0.72652     -1.94121      8.22425        -0.018069     -0.033598      0.023077
      0.75531     -1.94259     11.43803        -0.008291     -0.009074      0.002652
      0.88593     -4.99860      8.30832         0.023539     -0.031513      0.056696
      2.09195      0.23502      3.35821         0.037788      0.086712     -0.136972
      4.93069      1.88021      6.46285         0.020225      0.007707     -0.014678
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.97045104 eV

  ML energy  without entropy=     -319.97045104  ML energy(sigma->0) =     -319.97045104

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.56242422 E(eV): -.31997045E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      353  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.01110   -11.61572   -11.47774     1.22393    -0.59375    -0.27476
  in kB     -25.90937   -23.13072   -22.85596     2.43725    -1.18236    -0.54713
  external pressure =      -23.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.97 kB
  Total+kin.   -25.909     -23.130     -22.856       2.437      -1.182      -0.547
  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)
 -----------------------------------------------------------------------------------
      2.12731      0.23573      6.54740         0.032899      0.072633      0.153837
     -3.70646      2.59411      9.61251        -0.221836     -0.165669     -0.190256
      1.37892     -1.97296      4.82053         0.106385      0.222902      0.042484
      0.33837     -1.92649      5.16422         0.029214      0.055041      0.020395
      1.45067     -2.35924      3.80402         0.005770      0.042291      0.013824
      1.98797     -2.55786      5.51167         0.033318      0.048940      0.001177
     -5.02708     -1.76697      9.71490         0.000196     -0.017350     -0.017514
     -4.20236     -3.38077      7.78969         0.000632     -0.007398     -0.005689
     -3.33369     -0.87424      7.86780         0.012734     -0.025949     -0.012845
     -1.74498      0.11533      9.79107         0.048976     -0.068104     -0.003857
     -1.74576      1.34073      2.42634        -0.009506     -0.012778      0.009670
     -1.70639      1.10937      7.33607         0.026692     -0.046818     -0.028489
     -1.04509      1.89971      4.89526        -0.046058      0.028786     -0.000494
     -0.77803      3.52080      6.96733         0.034826     -0.000510      0.003745
     -0.73612     -1.33808      7.78341         0.011864     -0.013684     -0.020169
     -0.52707     -1.04665     11.90185        -0.000109     -0.013339      0.014397
     -4.57608      1.85671      9.65976        -0.300653     -0.205475      0.041080
      0.71951     -3.49827      7.71177        -0.021510     -0.021267      0.057365
      0.84416      5.57317      6.65947         0.002388      0.000005     -0.004239
      0.77065      1.09481      3.10608        -0.023682      0.000316      0.051996
      0.88194     -1.86522      9.83245         0.001935      0.010446      0.008101
      0.88049      1.42080      6.66367        -0.007883      0.005209     -0.066786
      1.48024     -4.92397      9.80741         0.047997     -0.001637      0.015272
      1.92805     -1.14672      7.53855         0.002127      0.005047      0.039737
      1.93363     -0.57952      4.84030         0.121691      0.196145     -0.000363
     -2.09299      1.04634     12.23718        -0.005883     -0.036364      0.033596
     -5.85345     -1.33055      7.23948        -0.000979     -0.007793     -0.005649
     -1.74367      5.96139      7.15203         0.015501      0.046216     -0.075205
      3.38329      1.18174      3.43758         0.034673     -0.017786      0.127449
      3.69337      0.89383      6.58525         0.021199      0.001447     -0.046394
      4.53909      3.38899      6.98968        -0.011488     -0.005219     -0.001980
     -4.60341     -1.83992      8.14607         0.001709     -0.012511     -0.025541
     -1.87248     -0.25364      8.20046         0.016283     -0.046371     -0.013454
     -1.86619     -0.30598     11.36225         0.013813     -0.017516      0.007946
     -0.65764      5.02492      6.37788         0.033666     -0.022940     -0.047810
     -0.61163      1.96341      6.47151        -0.019130     -0.000877     -0.025507
     -0.57638      1.97241      3.34396        -0.044302      0.010708      0.017605
      0.72650     -1.94125      8.22427        -0.017671     -0.033382      0.023057
      0.75530     -1.94260     11.43803        -0.008260     -0.009063      0.002854
      0.88595     -4.99864      8.30838         0.024077     -0.031163      0.056496
      2.09199      0.23511      3.35806         0.037912      0.087073     -0.135367
      4.93071      1.88022      6.46284         0.020474      0.007758     -0.014477
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.97160688 eV

  ML energy  without entropy=     -319.97160688  ML energy(sigma->0) =     -319.97160688

      MLFF:  cpu time      0.0100: real time      0.0135
     LOOP+:  cpu time      0.0100: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.56426825 E(eV): -.31997161E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      354  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.00172   -11.60858   -11.47157     1.22560    -0.59564    -0.27428
  in kB     -25.89070   -23.11650   -22.84367     2.44057    -1.18611    -0.54617
  external pressure =      -23.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.95 kB
  Total+kin.   -25.891     -23.116     -22.844       2.441      -1.186      -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)
 -----------------------------------------------------------------------------------
      2.12735      0.23581      6.54759         0.032938      0.072606      0.152396
     -3.70705      2.59367      9.61201        -0.221959     -0.164205     -0.189785
      1.37920     -1.97237      4.82064         0.105019      0.219990      0.042418
      0.33868     -1.92591      5.16444         0.028905      0.054624      0.020429
      1.45073     -2.35879      3.80417         0.005522      0.041881      0.013696
      1.98832     -2.55734      5.51168         0.032958      0.048231      0.001184
     -5.02708     -1.76700      9.71486         0.000259     -0.017462     -0.017474
     -4.20236     -3.38078      7.78968         0.000538     -0.007421     -0.005852
     -3.33366     -0.87429      7.86778         0.012648     -0.025737     -0.012741
     -1.74489      0.11519      9.79106         0.048794     -0.067807     -0.003862
     -1.74578      1.34071      2.42636        -0.009454     -0.012715      0.009780
     -1.70633      1.10928      7.33601         0.026406     -0.046512     -0.028260
     -1.04518      1.89977      4.89526        -0.046235      0.028856     -0.000524
     -0.77796      3.52080      6.96733         0.034563     -0.000406      0.003736
     -0.73609     -1.33811      7.78337         0.011800     -0.013893     -0.020287
     -0.52707     -1.04668     11.90188        -0.000106     -0.013353      0.014543
     -4.57667      1.85630      9.65984        -0.299418     -0.204850      0.041044
      0.71947     -3.49831      7.71188        -0.021210     -0.021126      0.056803
      0.84417      5.57317      6.65947         0.002468     -0.000201     -0.004342
      0.77061      1.09481      3.10618        -0.023457      0.000506      0.050969
      0.88195     -1.86520      9.83246         0.001806      0.010411      0.008150
      0.88047      1.42081      6.66354        -0.007812      0.005457     -0.065958
      1.48034     -4.92397      9.80744         0.048309     -0.001485      0.015245
      1.92806     -1.14671      7.53863         0.002065      0.005326      0.039537
      1.93387     -0.57913      4.84030         0.121299      0.194311     -0.000068
     -2.09300      1.04626     12.23725        -0.005750     -0.036109      0.033224
     -5.85345     -1.33057      7.23946        -0.000927     -0.007748     -0.005682
     -1.74364      5.96148      7.15188         0.015499      0.046506     -0.074626
      3.38336      1.18170      3.43783         0.034627     -0.016986      0.125725
      3.69341      0.89384      6.58515         0.021328      0.001529     -0.045395
      4.53907      3.38898      6.98967        -0.011368     -0.005194     -0.001951
     -4.60341     -1.83993      8.14604         0.001781     -0.012590     -0.025576
     -1.87246     -0.25370      8.20044         0.016433     -0.046389     -0.013482
     -1.86618     -0.30600     11.36225         0.013813     -0.017620      0.007940
     -0.65761      5.02489      6.37782         0.033158     -0.022405     -0.047390
     -0.61165      1.96341      6.47148        -0.019122     -0.000809     -0.025428
     -0.57643      1.97242      3.34398        -0.043987      0.010588      0.017528
      0.72648     -1.94129      8.22430        -0.017274     -0.033162      0.023032
      0.75529     -1.94261     11.43804        -0.008229     -0.009049      0.003054
      0.88598     -4.99867      8.30845         0.024618     -0.030806      0.056287
      2.09203      0.23521      3.35790         0.038031      0.087410     -0.133761
      4.93073      1.88023      6.46282         0.020722      0.007810     -0.014275
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.97275908 eV

  ML energy  without entropy=     -319.97275908  ML energy(sigma->0) =     -319.97275908

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.56611649 E(eV): -.31997276E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      355  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.99237   -11.60155   -11.46552     1.22730    -0.59751    -0.27377
  in kB     -25.87208   -23.10249   -22.83163     2.44396    -1.18983    -0.54516
  external pressure =      -23.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.94 kB
  Total+kin.   -25.872     -23.102     -22.832       2.444      -1.190      -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)
 -----------------------------------------------------------------------------------
      2.12739      0.23590      6.54777         0.032972      0.072570      0.150961
     -3.70763      2.59323      9.61151        -0.222073     -0.162756     -0.189308
      1.37948     -1.97178      4.82075         0.103668      0.217126      0.042347
      0.33899     -1.92532      5.16465         0.028598      0.054208      0.020461
      1.45079     -2.35835      3.80432         0.005275      0.041473      0.013570
      1.98868     -2.55682      5.51170         0.032597      0.047527      0.001188
     -5.02708     -1.76704      9.71483         0.000320     -0.017573     -0.017432
     -4.20236     -3.38080      7.78966         0.000445     -0.007443     -0.006016
     -3.33364     -0.87435      7.86775         0.012562     -0.025523     -0.012637
     -1.74479      0.11506      9.79105         0.048611     -0.067509     -0.003868
     -1.74580      1.34068      2.42638        -0.009401     -0.012655      0.009888
     -1.70628      1.10919      7.33596         0.026121     -0.046205     -0.028030
     -1.04527      1.89983      4.89526        -0.046401      0.028921     -0.000552
     -0.77789      3.52080      6.96734         0.034297     -0.000301      0.003727
     -0.73607     -1.33814      7.78333         0.011735     -0.014101     -0.020402
     -0.52707     -1.04671     11.90191        -0.000103     -0.013366      0.014689
     -4.57727      1.85590      9.65992        -0.298185     -0.204230      0.041008
      0.71943     -3.49835      7.71199        -0.020903     -0.020980      0.056242
      0.84417      5.57317      6.65946         0.002546     -0.000404     -0.004445
      0.77056      1.09481      3.10629        -0.023228      0.000694      0.049956
      0.88195     -1.86517      9.83248         0.001678      0.010376      0.008196
      0.88046      1.42082      6.66341        -0.007740      0.005701     -0.065136
      1.48043     -4.92398      9.80747         0.048614     -0.001336      0.015217
      1.92806     -1.14670      7.53871         0.002003      0.005607      0.039335
      1.93412     -0.57874      4.84030         0.120894      0.192456      0.000215
     -2.09301      1.04619     12.23732        -0.005617     -0.035853      0.032850
     -5.85345     -1.33058      7.23945        -0.000875     -0.007702     -0.005714
     -1.74361      5.96157      7.15173         0.015503      0.046789     -0.074045
      3.38342      1.18167      3.43809         0.034574     -0.016190      0.124010
      3.69345      0.89384      6.58506         0.021453      0.001609     -0.044404
      4.53904      3.38897      6.98967        -0.011247     -0.005169     -0.001923
     -4.60341     -1.83994      8.14601         0.001852     -0.012666     -0.025607
     -1.87244     -0.25375      8.20043         0.016582     -0.046402     -0.013509
     -1.86616     -0.30602     11.36226         0.013811     -0.017725      0.007931
     -0.65757      5.02486      6.37777         0.032649     -0.021870     -0.046968
     -0.61167      1.96341      6.47145        -0.019117     -0.000736     -0.025344
     -0.57648      1.97243      3.34400        -0.043671      0.010470      0.017450
      0.72646     -1.94132      8.22433        -0.016877     -0.032940      0.023001
      0.75528     -1.94262     11.43804        -0.008197     -0.009033      0.003252
      0.88601     -4.99871      8.30851         0.025162     -0.030442      0.056070
      2.09207      0.23531      3.35775         0.038143      0.087721     -0.132155
      4.93076      1.88024      6.46280         0.020970      0.007861     -0.014071
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.97390766 eV

  ML energy  without entropy=     -319.97390766  ML energy(sigma->0) =     -319.97390766

      MLFF:  cpu time      0.0107: real time      0.0123
     LOOP+:  cpu time      0.0107: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.56796896 E(eV): -.31997391E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      356  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.98305   -11.59462   -11.45960     1.22903    -0.59936    -0.27324
  in kB     -25.85351   -23.08869   -22.81983     2.44740    -1.19352    -0.54411
  external pressure =      -23.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.92 kB
  Total+kin.   -25.853     -23.088     -22.820       2.448      -1.193      -0.544
  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)
 -----------------------------------------------------------------------------------
      2.12743      0.23598      6.54795         0.033001      0.072523      0.149533
     -3.70823      2.59279      9.61100        -0.222179     -0.161322     -0.188826
      1.37976     -1.97120      4.82087         0.102332      0.214310      0.042270
      0.33930     -1.92474      5.16487         0.028295      0.053795      0.020491
      1.45085     -2.35790      3.80446         0.005028      0.041069      0.013447
      1.98903     -2.55630      5.51171         0.032235      0.046831      0.001189
     -5.02708     -1.76707      9.71479         0.000381     -0.017681     -0.017388
     -4.20235     -3.38081      7.78965         0.000353     -0.007465     -0.006179
     -3.33361     -0.87440      7.86772         0.012475     -0.025309     -0.012531
     -1.74469      0.11492      9.79104         0.048426     -0.067207     -0.003874
     -1.74582      1.34066      2.42640        -0.009346     -0.012598      0.009995
     -1.70623      1.10909      7.33590         0.025838     -0.045896     -0.027798
     -1.04536      1.89988      4.89526        -0.046557      0.028983     -0.000580
     -0.77782      3.52080      6.96735         0.034026     -0.000195      0.003716
     -0.73604     -1.33816      7.78329         0.011670     -0.014307     -0.020515
     -0.52707     -1.04673     11.90194        -0.000101     -0.013378      0.014835
     -4.57787      1.85548      9.66001        -0.296955     -0.203616      0.040973
      0.71939     -3.49839      7.71211        -0.020591     -0.020831      0.055680
      0.84418      5.57317      6.65945         0.002623     -0.000606     -0.004546
      0.77051      1.09481      3.10639        -0.022997      0.000879      0.048955
      0.88195     -1.86515      9.83250         0.001548      0.010339      0.008241
      0.88044      1.42083      6.66328        -0.007667      0.005942     -0.064321
      1.48053     -4.92398      9.80750         0.048909     -0.001189      0.015189
      1.92807     -1.14669      7.53879         0.001940      0.005890      0.039132
      1.93436     -0.57835      4.84030         0.120478      0.190581      0.000487
     -2.09302      1.04612     12.23738        -0.005483     -0.035597      0.032475
     -5.85346     -1.33060      7.23944        -0.000822     -0.007657     -0.005745
     -1.74358      5.96166      7.15158         0.015510      0.047066     -0.073461
      3.38349      1.18163      3.43834         0.034514     -0.015398      0.122303
      3.69350      0.89384      6.58497         0.021573      0.001690     -0.043419
      4.53902      3.38896      6.98966        -0.011125     -0.005143     -0.001893
     -4.60341     -1.83996      8.14598         0.001924     -0.012740     -0.025633
     -1.87242     -0.25380      8.20041         0.016729     -0.046412     -0.013534
     -1.86615     -0.30604     11.36227         0.013808     -0.017829      0.007918
     -0.65753      5.02484      6.37772         0.032140     -0.021337     -0.046545
     -0.61169      1.96341      6.47142        -0.019114     -0.000658     -0.025253
     -0.57653      1.97245      3.34402        -0.043353      0.010355      0.017372
      0.72644     -1.94136      8.22435        -0.016481     -0.032715      0.022964
      0.75527     -1.94264     11.43804        -0.008164     -0.009014      0.003449
      0.88603     -4.99874      8.30858         0.025709     -0.030072      0.055844
      2.09212      0.23541      3.35760         0.038250      0.088009     -0.130550
      4.93078      1.88025      6.46279         0.021218      0.007912     -0.013865
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.97505264 eV

  ML energy  without entropy=     -319.97505264  ML energy(sigma->0) =     -319.97505264

      MLFF:  cpu time      0.0113: real time      0.0117
     LOOP+:  cpu time      0.0113: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.56982566 E(eV): -.31997505E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      357  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.97375   -11.58779   -11.45380     1.23078    -0.60119    -0.27268
  in kB     -25.83499   -23.07509   -22.80828     2.45090    -1.19717    -0.54300
  external pressure =      -23.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.91 kB
  Total+kin.   -25.835     -23.075     -22.808       2.451      -1.197      -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)
 -----------------------------------------------------------------------------------
      2.12747      0.23607      6.54813         0.033026      0.072467      0.148111
     -3.70883      2.59236      9.61049        -0.222276     -0.159901     -0.188339
      1.38004     -1.97061      4.82098         0.101010      0.211538      0.042189
      0.33961     -1.92415      5.16509         0.027995      0.053382      0.020519
      1.45091     -2.35745      3.80461         0.004781      0.040668      0.013325
      1.98938     -2.55579      5.51172         0.031873      0.046141      0.001188
     -5.02708     -1.76711      9.71476         0.000441     -0.017788     -0.017341
     -4.20235     -3.38083      7.78964         0.000263     -0.007485     -0.006343
     -3.33359     -0.87445      7.86770         0.012388     -0.025093     -0.012424
     -1.74459      0.11478      9.79104         0.048239     -0.066903     -0.003880
     -1.74584      1.34063      2.42642        -0.009289     -0.012542      0.010101
     -1.70617      1.10900      7.33584         0.025557     -0.045587     -0.027566
     -1.04546      1.89994      4.89526        -0.046703      0.029040     -0.000606
     -0.77775      3.52079      6.96736         0.033752     -0.000088      0.003703
     -0.73602     -1.33819      7.78324         0.011604     -0.014512     -0.020626
     -0.52707     -1.04676     11.90197        -0.000100     -0.013390      0.014981
     -4.57847      1.85507      9.66009        -0.295727     -0.203007      0.040938
      0.71934     -3.49844      7.71222        -0.020272     -0.020678      0.055119
      0.84418      5.57317      6.65944         0.002698     -0.000806     -0.004647
      0.77046      1.09481      3.10649        -0.022762      0.001061      0.047968
      0.88196     -1.86513      9.83251         0.001417      0.010302      0.008283
      0.88043      1.42085      6.66314        -0.007594      0.006180     -0.063514
      1.48063     -4.92398      9.80754         0.049197     -0.001046      0.015159
      1.92807     -1.14668      7.53887         0.001876      0.006173      0.038928
      1.93461     -0.57796      4.84030         0.120050      0.188689      0.000747
     -2.09303      1.04605     12.23745        -0.005348     -0.035340      0.032099
     -5.85346     -1.33061      7.23943        -0.000768     -0.007611     -0.005777
     -1.74354      5.96176      7.15143         0.015522      0.047337     -0.072874
      3.38356      1.18160      3.43859         0.034448     -0.014611      0.120606
      3.69354      0.89385      6.58488         0.021689      0.001769     -0.042442
      4.53900      3.38895      6.98966        -0.011003     -0.005118     -0.001864
     -4.60340     -1.83997      8.14595         0.001996     -0.012811     -0.025654
     -1.87240     -0.25386      8.20040         0.016875     -0.046419     -0.013558
     -1.86613     -0.30606     11.36228         0.013804     -0.017933      0.007901
     -0.65749      5.02481      6.37766         0.031631     -0.020804     -0.046120
     -0.61171      1.96341      6.47139        -0.019113     -0.000574     -0.025157
     -0.57658      1.97246      3.34404        -0.043034      0.010242      0.017294
      0.72642     -1.94140      8.22438        -0.016085     -0.032487      0.022921
      0.75526     -1.94265     11.43805        -0.008132     -0.008993      0.003643
      0.88606     -4.99878      8.30864         0.026256     -0.029696      0.055611
      2.09216      0.23551      3.35744         0.038351      0.088273     -0.128944
      4.93080      1.88025      6.46277         0.021465      0.007962     -0.013658
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.97619405 eV

  ML energy  without entropy=     -319.97619405  ML energy(sigma->0) =     -319.97619405

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.57168660 E(eV): -.31997619E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      358  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.96448   -11.58106   -11.44813     1.23257    -0.60301    -0.27210
  in kB     -25.81653   -23.06169   -22.79698     2.45445    -1.20079    -0.54184
  external pressure =      -23.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.89 kB
  Total+kin.   -25.816     -23.061     -22.797       2.455      -1.201      -0.542
  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)
 -----------------------------------------------------------------------------------
      2.12751      0.23616      6.54831         0.033046      0.072401      0.146695
     -3.70943      2.59192      9.60997        -0.222366     -0.158496     -0.187847
      1.38032     -1.97003      4.82110         0.099701      0.208810      0.042102
      0.33992     -1.92357      5.16532         0.027698      0.052972      0.020544
      1.45096     -2.35700      3.80476         0.004534      0.040269      0.013205
      1.98973     -2.55528      5.51174         0.031511      0.045458      0.001185
     -5.02708     -1.76714      9.71472         0.000500     -0.017893     -0.017293
     -4.20235     -3.38084      7.78963         0.000173     -0.007505     -0.006508
     -3.33356     -0.87450      7.86767         0.012301     -0.024877     -0.012316
     -1.74449      0.11465      9.79103         0.048050     -0.066596     -0.003886
     -1.74585      1.34061      2.42644        -0.009230     -0.012489      0.010206
     -1.70612      1.10891      7.33579         0.025278     -0.045276     -0.027333
     -1.04555      1.90000      4.89525        -0.046839      0.029093     -0.000632
     -0.77768      3.52079      6.96736         0.033474      0.000020      0.003690
     -0.73600     -1.33822      7.78320         0.011538     -0.014714     -0.020735
     -0.52707     -1.04679     11.90200        -0.000099     -0.013401      0.015127
     -4.57908      1.85465      9.66017        -0.294501     -0.202404      0.040904
      0.71930     -3.49848      7.71234        -0.019948     -0.020521      0.054558
      0.84419      5.57317      6.65943         0.002771     -0.001004     -0.004747
      0.77042      1.09481      3.10659        -0.022524      0.001241      0.046995
      0.88196     -1.86511      9.83253         0.001285      0.010263      0.008323
      0.88041      1.42086      6.66301        -0.007520      0.006415     -0.062714
      1.48073     -4.92399      9.80757         0.049475     -0.000906      0.015129
      1.92808     -1.14667      7.53895         0.001812      0.006457      0.038723
      1.93485     -0.57757      4.84030         0.119613      0.186782      0.000997
     -2.09305      1.04597     12.23752        -0.005212     -0.035082      0.031721
     -5.85346     -1.33063      7.23942        -0.000714     -0.007565     -0.005808
     -1.74351      5.96186      7.15128         0.015538      0.047602     -0.072285
      3.38363      1.18157      3.43884         0.034376     -0.013828      0.118919
      3.69358      0.89385      6.58479         0.021801      0.001848     -0.041472
      4.53897      3.38894      6.98966        -0.010879     -0.005092     -0.001835
     -4.60340     -1.83999      8.14592         0.002068     -0.012880     -0.025671
     -1.87238     -0.25391      8.20038         0.017018     -0.046422     -0.013580
     -1.86611     -0.30608     11.36229         0.013799     -0.018037      0.007881
     -0.65745      5.02479      6.37761         0.031122     -0.020272     -0.045694
     -0.61174      1.96341      6.47136        -0.019113     -0.000485     -0.025055
     -0.57663      1.97247      3.34406        -0.042713      0.010131      0.017215
      0.72641     -1.94144      8.22441        -0.015691     -0.032256      0.022873
      0.75525     -1.94266     11.43805        -0.008098     -0.008971      0.003836
      0.88609     -4.99881      8.30870         0.026806     -0.029313      0.055369
      2.09221      0.23561      3.35729         0.038447      0.088514     -0.127340
      4.93083      1.88026      6.46276         0.021710      0.008011     -0.013449
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.97733190 eV

  ML energy  without entropy=     -319.97733190  ML energy(sigma->0) =     -319.97733190

      MLFF:  cpu time      0.0099: real time      0.0158
     LOOP+:  cpu time      0.0099: real time      0.0158

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.57355179 E(eV): -.31997733E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      359  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.95524   -11.57443   -11.44258     1.23438    -0.60481    -0.27150
  in kB     -25.79813   -23.04849   -22.78593     2.45806    -1.20437    -0.54064
  external pressure =      -23.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.88 kB
  Total+kin.   -25.798     -23.048     -22.786       2.458      -1.204      -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)
 -----------------------------------------------------------------------------------
      2.12755      0.23625      6.54849         0.033061      0.072326      0.145286
     -3.71005      2.59148      9.60946        -0.222446     -0.157104     -0.187350
      1.38060     -1.96945      4.82121         0.098404      0.206125      0.042010
      0.34023     -1.92298      5.16554         0.027404      0.052563      0.020567
      1.45101     -2.35656      3.80490         0.004287      0.039874      0.013087
      1.99008     -2.55477      5.51175         0.031149      0.044781      0.001180
     -5.02708     -1.76718      9.71469         0.000558     -0.017996     -0.017242
     -4.20235     -3.38086      7.78961         0.000085     -0.007523     -0.006672
     -3.33354     -0.87455      7.86765         0.012214     -0.024659     -0.012207
     -1.74439      0.11451      9.79102         0.047860     -0.066287     -0.003892
     -1.74587      1.34058      2.42646        -0.009170     -0.012439      0.010310
     -1.70607      1.10881      7.33573         0.025002     -0.044964     -0.027098
     -1.04565      1.90006      4.89525        -0.046964      0.029142     -0.000656
     -0.77761      3.52079      6.96737         0.033193      0.000129      0.003675
     -0.73597     -1.33825      7.78316         0.011471     -0.014915     -0.020841
     -0.52707     -1.04682     11.90203        -0.000099     -0.013411      0.015272
     -4.57969      1.85423      9.66026        -0.293276     -0.201806      0.040871
      0.71926     -3.49852      7.71245        -0.019617     -0.020361      0.053998
      0.84419      5.57317      6.65942         0.002843     -0.001201     -0.004846
      0.77037      1.09481      3.10669        -0.022283      0.001418      0.046036
      0.88196     -1.86509      9.83255         0.001153      0.010224      0.008361
      0.88039      1.42087      6.66288        -0.007446      0.006646     -0.061921
      1.48083     -4.92399      9.80760         0.049745     -0.000770      0.015098
      1.92808     -1.14665      7.53903         0.001748      0.006742      0.038517
      1.93510     -0.57719      4.84031         0.119165      0.184861      0.001235
     -2.09306      1.04590     12.23758        -0.005076     -0.034824      0.031343
     -5.85346     -1.33065      7.23941        -0.000658     -0.007519     -0.005838
     -1.74348      5.96195      7.15113         0.015558      0.047859     -0.071693
      3.38371      1.18154      3.43909         0.034297     -0.013050      0.117242
      3.69363      0.89385      6.58470         0.021908      0.001926     -0.040509
      4.53895      3.38893      6.98965        -0.010755     -0.005067     -0.001805
     -4.60340     -1.84000      8.14589         0.002141     -0.012947     -0.025683
     -1.87236     -0.25396      8.20037         0.017159     -0.046421     -0.013601
     -1.86610     -0.30610     11.36230         0.013793     -0.018140      0.007858
     -0.65742      5.02477      6.37755         0.030613     -0.019741     -0.045266
     -0.61176      1.96340      6.47133        -0.019115     -0.000392     -0.024948
     -0.57668      1.97248      3.34408        -0.042390      0.010022      0.017135
      0.72639     -1.94148      8.22443        -0.015298     -0.032022      0.022820
      0.75524     -1.94267     11.43805        -0.008064     -0.008945      0.004027
      0.88613     -4.99885      8.30877         0.027355     -0.028926      0.055119
      2.09225      0.23572      3.35714         0.038538      0.088731     -0.125737
      4.93085      1.88027      6.46274         0.021955      0.008060     -0.013239
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.97846622 eV

  ML energy  without entropy=     -319.97846622  ML energy(sigma->0) =     -319.97846622

      MLFF:  cpu time      0.0099: real time      0.0155
     LOOP+:  cpu time      0.0099: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.57542124 E(eV): -.31997847E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      360  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.94603   -11.56790   -11.43715     1.23622    -0.60659    -0.27087
  in kB     -25.77980   -23.03548   -22.77513     2.46172    -1.20791    -0.53938
  external pressure =      -23.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.86 kB
  Total+kin.   -25.780     -23.035     -22.775       2.462      -1.208      -0.539
  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)
 -----------------------------------------------------------------------------------
      2.12759      0.23634      6.54867         0.033072      0.072241      0.143883
     -3.71066      2.59104      9.60893        -0.222519     -0.155727     -0.186848
      1.38088     -1.96887      4.82133         0.097120      0.203480      0.041913
      0.34053     -1.92239      5.16577         0.027112      0.052155      0.020588
      1.45106     -2.35611      3.80505         0.004040      0.039481      0.012970
      1.99043     -2.55427      5.51176         0.030787      0.044111      0.001173
     -5.02708     -1.76722      9.71465         0.000615     -0.018097     -0.017189
     -4.20235     -3.38087      7.78960        -0.000002     -0.007541     -0.006836
     -3.33351     -0.87460      7.86762         0.012126     -0.024440     -0.012097
     -1.74429      0.11437      9.79101         0.047668     -0.065975     -0.003898
     -1.74589      1.34056      2.42648        -0.009108     -0.012390      0.010412
     -1.70602      1.10872      7.33567         0.024727     -0.044652     -0.026863
     -1.04575      1.90012      4.89525        -0.047080      0.029187     -0.000680
     -0.77754      3.52079      6.96738         0.032908      0.000239      0.003659
     -0.73595     -1.33828      7.78312         0.011403     -0.015113     -0.020944
     -0.52707     -1.04684     11.90206        -0.000099     -0.013420      0.015418
     -4.58031      1.85381      9.66034        -0.292054     -0.201214      0.040838
      0.71922     -3.49856      7.71256        -0.019280     -0.020197      0.053438
      0.84420      5.57316      6.65941         0.002914     -0.001395     -0.004944
      0.77032      1.09482      3.10679        -0.022040      0.001592      0.045091
      0.88197     -1.86507      9.83257         0.001019      0.010184      0.008396
      0.88038      1.42088      6.66275        -0.007372      0.006874     -0.061136
      1.48093     -4.92399      9.80763         0.050007     -0.000636      0.015066
      1.92808     -1.14664      7.53911         0.001683      0.007027      0.038311
      1.93535     -0.57680      4.84031         0.118709      0.182928      0.001464
     -2.09307      1.04583     12.23765        -0.004939     -0.034565      0.030963
     -5.85346     -1.33066      7.23939        -0.000603     -0.007473     -0.005869
     -1.74345      5.96205      7.15098         0.015582      0.048110     -0.071100
      3.38378      1.18151      3.43933         0.034213     -0.012276      0.115574
      3.69368      0.89386      6.58462         0.022010      0.002004     -0.039555
      4.53893      3.38892      6.98965        -0.010630     -0.005041     -0.001776
     -4.60340     -1.84002      8.14586         0.002214     -0.013010     -0.025691
     -1.87234     -0.25402      8.20035         0.017298     -0.046417     -0.013620
     -1.86608     -0.30612     11.36231         0.013786     -0.018243      0.007831
     -0.65738      5.02474      6.37750         0.030105     -0.019212     -0.044838
     -0.61178      1.96340      6.47130        -0.019118     -0.000293     -0.024835
     -0.57674      1.97250      3.34410        -0.042064      0.009916      0.017056
      0.72637     -1.94152      8.22446        -0.014905     -0.031785      0.022761
      0.75523     -1.94268     11.43806        -0.008030     -0.008918      0.004216
      0.88616     -4.99888      8.30884         0.027905     -0.028533      0.054861
      2.09230      0.23582      3.35699         0.038624      0.088927     -0.124136
      4.93088      1.88028      6.46272         0.022198      0.008107     -0.013028
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.97959702 eV

  ML energy  without entropy=     -319.97959702  ML energy(sigma->0) =     -319.97959702

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.57729496 E(eV): -.31997960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      361  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.93685   -11.56146   -11.43186     1.23809    -0.60835    -0.27021
  in kB     -25.76152   -23.02267   -22.76458     2.46544    -1.21142    -0.53808
  external pressure =      -23.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.85 kB
  Total+kin.   -25.761     -23.022     -22.764       2.466      -1.211      -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)
 -----------------------------------------------------------------------------------
      2.12763      0.23643      6.54885         0.033078      0.072148      0.142487
     -3.71129      2.59060      9.60841        -0.222583     -0.154365     -0.186342
      1.38115     -1.96829      4.82145         0.095848      0.200875      0.041811
      0.34084     -1.92180      5.16600         0.026822      0.051750      0.020608
      1.45111     -2.35566      3.80520         0.003794      0.039091      0.012854
      1.99078     -2.55377      5.51177         0.030425      0.043448      0.001163
     -5.02708     -1.76726      9.71462         0.000670     -0.018196     -0.017135
     -4.20235     -3.38089      7.78959        -0.000088     -0.007557     -0.007000
     -3.33349     -0.87466      7.86760         0.012037     -0.024221     -0.011985
     -1.74419      0.11423      9.79100         0.047474     -0.065661     -0.003904
     -1.74591      1.34053      2.42650        -0.009044     -0.012344      0.010514
     -1.70596      1.10862      7.33562         0.024455     -0.044338     -0.026627
     -1.04584      1.90018      4.89525        -0.047185      0.029227     -0.000702
     -0.77747      3.52079      6.96739         0.032619      0.000349      0.003642
     -0.73593     -1.33831      7.78307         0.011335     -0.015310     -0.021045
     -0.52707     -1.04687     11.90209        -0.000100     -0.013429      0.015563
     -4.58092      1.85339      9.66043        -0.290835     -0.200627      0.040806
      0.71918     -3.49861      7.71268        -0.018937     -0.020030      0.052878
      0.84420      5.57316      6.65940         0.002982     -0.001587     -0.005042
      0.77028      1.09482      3.10688        -0.021794      0.001764      0.044161
      0.88197     -1.86505      9.83258         0.000885      0.010143      0.008429
      0.88036      1.42090      6.66262        -0.007298      0.007099     -0.060358
      1.48104     -4.92399      9.80766         0.050259     -0.000506      0.015032
      1.92809     -1.14663      7.53919         0.001619      0.007313      0.038103
      1.93560     -0.57641      4.84031         0.118244      0.180985      0.001683
     -2.09308      1.04576     12.23771        -0.004801     -0.034306      0.030582
     -5.85346     -1.33068      7.23938        -0.000546     -0.007427     -0.005899
     -1.74342      5.96215      7.15083         0.015609      0.048354     -0.070504
      3.38385      1.18148      3.43958         0.034122     -0.011507      0.113918
      3.69372      0.89386      6.58453         0.022108      0.002080     -0.038608
      4.53891      3.38891      6.98965        -0.010504     -0.005015     -0.001746
     -4.60339     -1.84003      8.14583         0.002287     -0.013072     -0.025694
     -1.87232     -0.25408      8.20033         0.017435     -0.046409     -0.013638
     -1.86607     -0.30614     11.36232         0.013778     -0.018345      0.007802
     -0.65734      5.02472      6.37745         0.029598     -0.018684     -0.044409
     -0.61180      1.96340      6.47127        -0.019122     -0.000190     -0.024718
     -0.57679      1.97251      3.34412        -0.041737      0.009811      0.016976
      0.72635     -1.94155      8.22449        -0.014515     -0.031545      0.022697
      0.75522     -1.94269     11.43806        -0.007995     -0.008889      0.004402
      0.88619     -4.99892      8.30890         0.028455     -0.028135      0.054595
      2.09234      0.23593      3.35684         0.038705      0.089100     -0.122537
      4.93091      1.88029      6.46271         0.022440      0.008154     -0.012815
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.98072434 eV

  ML energy  without entropy=     -319.98072434  ML energy(sigma->0) =     -319.98072434

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.57917297 E(eV): -.31998072E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      362  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.92771   -11.55512   -11.42669     1.23999    -0.61009    -0.26953
  in kB     -25.74332   -23.01004   -22.75429     2.46922    -1.21489    -0.53673
  external pressure =      -23.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.84 kB
  Total+kin.   -25.743     -23.010     -22.754       2.469      -1.215      -0.537
  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)
 -----------------------------------------------------------------------------------
      2.12767      0.23652      6.54904         0.033079      0.072046      0.141098
     -3.71192      2.59016      9.60788        -0.222639     -0.153016     -0.185830
      1.38143     -1.96772      4.82157         0.094587      0.198309      0.041704
      0.34115     -1.92121      5.16624         0.026535      0.051347      0.020624
      1.45115     -2.35521      3.80534         0.003548      0.038704      0.012740
      1.99113     -2.55327      5.51179         0.030064      0.042791      0.001152
     -5.02708     -1.76729      9.71458         0.000725     -0.018292     -0.017078
     -4.20235     -3.38091      7.78957        -0.000172     -0.007573     -0.007164
     -3.33346     -0.87471      7.86757         0.011949     -0.024000     -0.011873
     -1.74409      0.11409      9.79100         0.047279     -0.065344     -0.003911
     -1.74593      1.34050      2.42652        -0.008978     -0.012300      0.010614
     -1.70591      1.10853      7.33556         0.024185     -0.044023     -0.026390
     -1.04594      1.90025      4.89525        -0.047279      0.029264     -0.000723
     -0.77740      3.52080      6.96739         0.032326      0.000461      0.003625
     -0.73590     -1.33835      7.78303         0.011266     -0.015504     -0.021144
     -0.52707     -1.04690     11.90213        -0.000102     -0.013437      0.015707
     -4.58154      1.85296      9.66051        -0.289617     -0.200046      0.040775
      0.71914     -3.49865      7.71279        -0.018588     -0.019859      0.052319
      0.84421      5.57316      6.65939         0.003049     -0.001778     -0.005139
      0.77023      1.09482      3.10698        -0.021545      0.001932      0.043245
      0.88197     -1.86503      9.83260         0.000750      0.010102      0.008461
      0.88035      1.42091      6.66249        -0.007223      0.007320     -0.059588
      1.48115     -4.92399      9.80769         0.050503     -0.000378      0.014998
      1.92809     -1.14661      7.53927         0.001554      0.007599      0.037896
      1.93585     -0.57602      4.84031         0.117770      0.179034      0.001891
     -2.09309      1.04568     12.23778        -0.004662     -0.034046      0.030200
     -5.85347     -1.33069      7.23937        -0.000489     -0.007380     -0.005929
     -1.74338      5.96226      7.15068         0.015640      0.048591     -0.069906
      3.38392      1.18146      3.43983         0.034027     -0.010743      0.112272
      3.69377      0.89387      6.58445         0.022202      0.002157     -0.037669
      4.53888      3.38890      6.98964        -0.010378     -0.004989     -0.001716
     -4.60339     -1.84005      8.14580         0.002360     -0.013131     -0.025693
     -1.87230     -0.25413      8.20032         0.017569     -0.046397     -0.013654
     -1.86605     -0.30616     11.36233         0.013768     -0.018448      0.007768
     -0.65731      5.02469      6.37739         0.029092     -0.018158     -0.043979
     -0.61183      1.96340      6.47124        -0.019128     -0.000082     -0.024595
     -0.57684      1.97252      3.34414        -0.041408      0.009709      0.016895
      0.72633     -1.94159      8.22452        -0.014125     -0.031302      0.022629
      0.75521     -1.94270     11.43807        -0.007960     -0.008857      0.004587
      0.88622     -4.99895      8.30897         0.029005     -0.027732      0.054322
      2.09239      0.23604      3.35669         0.038782      0.089252     -0.120940
      4.93093      1.88030      6.46269         0.022680      0.008200     -0.012602
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.98184818 eV

  ML energy  without entropy=     -319.98184818  ML energy(sigma->0) =     -319.98184818

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.58105527 E(eV): -.31998185E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      363  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.91861   -11.54887   -11.42164     1.24191    -0.61181    -0.26883
  in kB     -25.72520   -22.99759   -22.74425     2.47305    -1.21831    -0.53533
  external pressure =      -23.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.82 kB
  Total+kin.   -25.725     -22.997     -22.744       2.473      -1.218      -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)
 -----------------------------------------------------------------------------------
      2.12772      0.23661      6.54922         0.033076      0.071936      0.139715
     -3.71256      2.58971      9.60735        -0.222687     -0.151683     -0.185314
      1.38170     -1.96714      4.82169         0.093337      0.195779      0.041592
      0.34145     -1.92062      5.16647         0.026250      0.050945      0.020639
      1.45120     -2.35477      3.80549         0.003303      0.038320      0.012627
      1.99148     -2.55277      5.51180         0.029703      0.042141      0.001139
     -5.02708     -1.76733      9.71454         0.000779     -0.018387     -0.017019
     -4.20235     -3.38092      7.78956        -0.000256     -0.007587     -0.007327
     -3.33343     -0.87476      7.86755         0.011860     -0.023779     -0.011760
     -1.74399      0.11395      9.79099         0.047082     -0.065026     -0.003917
     -1.74595      1.34048      2.42655        -0.008911     -0.012259      0.010713
     -1.70586      1.10843      7.33550         0.023917     -0.043708     -0.026151
     -1.04605      1.90031      4.89525        -0.047364      0.029296     -0.000743
     -0.77733      3.52080      6.96740         0.032030      0.000573      0.003606
     -0.73588     -1.33838      7.78298         0.011197     -0.015698     -0.021241
     -0.52707     -1.04693     11.90216        -0.000104     -0.013444      0.015851
     -4.58217      1.85253      9.66060        -0.288401     -0.199470      0.040745
      0.71910     -3.49869      7.71290        -0.018233     -0.019685      0.051761
      0.84422      5.57315      6.65938         0.003115     -0.001966     -0.005235
      0.77018      1.09483      3.10707        -0.021294      0.002099      0.042344
      0.88197     -1.86500      9.83262         0.000614      0.010059      0.008490
      0.88033      1.42093      6.66236        -0.007149      0.007539     -0.058826
      1.48125     -4.92399      9.80773         0.050737     -0.000254      0.014963
      1.92809     -1.14659      7.53935         0.001489      0.007885      0.037687
      1.93611     -0.57563      4.84032         0.117290      0.177077      0.002091
     -2.09310      1.04561     12.23784        -0.004523     -0.033786      0.029818
     -5.85347     -1.33071      7.23936        -0.000432     -0.007334     -0.005958
     -1.74335      5.96236      7.15053         0.015675      0.048821     -0.069307
      3.38400      1.18143      3.44007         0.033926     -0.009984      0.110637
      3.69382      0.89387      6.58437         0.022292      0.002232     -0.036739
      4.53886      3.38889      6.98964        -0.010250     -0.004963     -0.001686
     -4.60339     -1.84007      8.14577         0.002433     -0.013187     -0.025687
     -1.87228     -0.25419      8.20030         0.017702     -0.046382     -0.013669
     -1.86603     -0.30619     11.36234         0.013758     -0.018549      0.007732
     -0.65727      5.02467      6.37734         0.028587     -0.017634     -0.043549
     -0.61185      1.96340      6.47121        -0.019135      0.000030     -0.024467
     -0.57689      1.97253      3.34416        -0.041077      0.009608      0.016815
      0.72631     -1.94163      8.22454        -0.013738     -0.031056      0.022555
      0.75520     -1.94271     11.43807        -0.007923     -0.008824      0.004769
      0.88626     -4.99899      8.30904         0.029553     -0.027325      0.054042
      2.09244      0.23615      3.35654         0.038854      0.089384     -0.119347
      4.93096      1.88031      6.46268         0.022919      0.008244     -0.012387
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.98296858 eV

  ML energy  without entropy=     -319.98296858  ML energy(sigma->0) =     -319.98296858

      MLFF:  cpu time      0.0099: real time      0.0154
     LOOP+:  cpu time      0.0099: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.58294187 E(eV): -.31998297E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      364  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.90955   -11.54272   -11.41673     1.24387    -0.61351    -0.26811
  in kB     -25.70715   -22.98535   -22.73446     2.47694    -1.22171    -0.53389
  external pressure =      -23.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.81 kB
  Total+kin.   -25.707     -22.985     -22.734       2.477      -1.222      -0.534
  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)
 -----------------------------------------------------------------------------------
      2.12776      0.23670      6.54940         0.033068      0.071817      0.138338
     -3.71320      2.58927      9.60681        -0.222727     -0.150363     -0.184794
      1.38197     -1.96657      4.82181         0.092097      0.193286      0.041474
      0.34176     -1.92002      5.16671         0.025968      0.050546      0.020652
      1.45124     -2.35432      3.80564         0.003058      0.037939      0.012515
      1.99182     -2.55228      5.51181         0.029343      0.041498      0.001124
     -5.02707     -1.76737      9.71451         0.000832     -0.018479     -0.016958
     -4.20235     -3.38094      7.78954        -0.000338     -0.007600     -0.007491
     -3.33341     -0.87481      7.86752         0.011770     -0.023557     -0.011645
     -1.74389      0.11381      9.79098         0.046884     -0.064705     -0.003923
     -1.74597      1.34045      2.42657        -0.008842     -0.012220      0.010810
     -1.70581      1.10834      7.33545         0.023651     -0.043392     -0.025912
     -1.04615      1.90037      4.89525        -0.047438      0.029325     -0.000762
     -0.77726      3.52080      6.96741         0.031731      0.000685      0.003586
     -0.73585     -1.33841      7.78294         0.011127     -0.015888     -0.021335
     -0.52707     -1.04696     11.90220        -0.000107     -0.013451      0.015994
     -4.58280      1.85210      9.66069        -0.287187     -0.198899      0.040715
      0.71906     -3.49874      7.71302        -0.017872     -0.019507      0.051203
      0.84422      5.57315      6.65937         0.003179     -0.002152     -0.005330
      0.77014      1.09483      3.10717        -0.021041      0.002262      0.041458
      0.88197     -1.86498      9.83264         0.000478      0.010016      0.008516
      0.88032      1.42094      6.66223        -0.007074      0.007753     -0.058072
      1.48136     -4.92399      9.80776         0.050963     -0.000134      0.014926
      1.92810     -1.14658      7.53944         0.001423      0.008170      0.037478
      1.93636     -0.57524      4.84032         0.116802      0.175114      0.002282
     -2.09311      1.04553     12.23791        -0.004383     -0.033525      0.029434
     -5.85347     -1.33073      7.23934        -0.000374     -0.007287     -0.005987
     -1.74331      5.96247      7.15038         0.015713      0.049044     -0.068707
      3.38407      1.18141      3.44031         0.033820     -0.009230      0.109014
      3.69386      0.89388      6.58429         0.022376      0.002308     -0.035817
      4.53884      3.38887      6.98963        -0.010121     -0.004937     -0.001655
     -4.60339     -1.84008      8.14573         0.002506     -0.013241     -0.025676
     -1.87226     -0.25425      8.20028         0.017832     -0.046363     -0.013682
     -1.86601     -0.30621     11.36235         0.013747     -0.018650      0.007693
     -0.65724      5.02465      6.37728         0.028083     -0.017112     -0.043119
     -0.61187      1.96340      6.47118        -0.019142      0.000147     -0.024333
     -0.57694      1.97254      3.34419        -0.040743      0.009509      0.016734
      0.72630     -1.94167      8.22457        -0.013352     -0.030807      0.022477
      0.75519     -1.94272     11.43808        -0.007887     -0.008788      0.004949
      0.88630     -4.99902      8.30910         0.030100     -0.026914      0.053754
      2.09249      0.23626      3.35639         0.038922      0.089494     -0.117756
      4.93099      1.88032      6.46266         0.023155      0.008287     -0.012172
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.98408554 eV

  ML energy  without entropy=     -319.98408554  ML energy(sigma->0) =     -319.98408554

      MLFF:  cpu time      0.0100: real time      0.0145
     LOOP+:  cpu time      0.0100: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.58483278 E(eV): -.31998409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      365  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.90052   -11.53667   -11.41194     1.24585    -0.61520    -0.26736
  in kB     -25.68918   -22.97329   -22.72493     2.48089    -1.22507    -0.53240
  external pressure =      -23.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.80 kB
  Total+kin.   -25.689     -22.973     -22.725       2.481      -1.225      -0.532
  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)
 -----------------------------------------------------------------------------------
      2.12780      0.23680      6.54958         0.033056      0.071691      0.136969
     -3.71385      2.58883      9.60627        -0.222758     -0.149058     -0.184269
      1.38224     -1.96600      4.82193         0.090867      0.190828      0.041352
      0.34207     -1.91943      5.16695         0.025687      0.050148      0.020663
      1.45128     -2.35387      3.80578         0.002813      0.037560      0.012405
      1.99217     -2.55179      5.51183         0.028983      0.040861      0.001107
     -5.02707     -1.76741      9.71447         0.000883     -0.018569     -0.016896
     -4.20235     -3.38096      7.78952        -0.000419     -0.007612     -0.007654
     -3.33338     -0.87486      7.86749         0.011681     -0.023334     -0.011530
     -1.74378      0.11366      9.79097         0.046685     -0.064382     -0.003930
     -1.74599      1.34042      2.42659        -0.008771     -0.012183      0.010906
     -1.70575      1.10824      7.33539         0.023388     -0.043075     -0.025672
     -1.04625      1.90044      4.89524        -0.047502      0.029349     -0.000780
     -0.77719      3.52080      6.96742         0.031427      0.000799      0.003566
     -0.73583     -1.33845      7.78289         0.011056     -0.016075     -0.021426
     -0.52707     -1.04699     11.90223        -0.000110     -0.013456      0.016137
     -4.58343      1.85166      9.66078        -0.285975     -0.198334      0.040686
      0.71902     -3.49878      7.71313        -0.017504     -0.019327      0.050646
      0.84423      5.57315      6.65936         0.003242     -0.002336     -0.005425
      0.77009      1.09484      3.10726        -0.020786      0.002422      0.040586
      0.88197     -1.86496      9.83266         0.000340      0.009972      0.008541
      0.88030      1.42096      6.66211        -0.007000      0.007965     -0.057326
      1.48147     -4.92399      9.80779         0.051180     -0.000016      0.014889
      1.92810     -1.14656      7.53952         0.001358      0.008456      0.037269
      1.93662     -0.57486      4.84033         0.116308      0.173146      0.002464
     -2.09312      1.04546     12.23798        -0.004243     -0.033264      0.029050
     -5.85347     -1.33074      7.23933        -0.000315     -0.007241     -0.006015
     -1.74328      5.96257      7.15023         0.015754      0.049259     -0.068104
      3.38414      1.18139      3.44055         0.033709     -0.008481      0.107402
      3.69391      0.89388      6.58421         0.022457      0.002382     -0.034903
      4.53882      3.38886      6.98963        -0.009992     -0.004910     -0.001625
     -4.60338     -1.84010      8.14570         0.002579     -0.013292     -0.025661
     -1.87224     -0.25430      8.20027         0.017961     -0.046340     -0.013694
     -1.86600     -0.30623     11.36236         0.013734     -0.018751      0.007650
     -0.65720      5.02463      6.37723         0.027582     -0.016592     -0.042688
     -0.61190      1.96340      6.47115        -0.019150      0.000268     -0.024196
     -0.57699      1.97255      3.34421        -0.040408      0.009412      0.016653
      0.72628     -1.94171      8.22460        -0.012968     -0.030556      0.022394
      0.75518     -1.94273     11.43809        -0.007850     -0.008751      0.005126
      0.88633     -4.99905      8.30917         0.030645     -0.026499      0.053458
      2.09253      0.23637      3.35624         0.038987      0.089585     -0.116169
      4.93102      1.88033      6.46265         0.023390      0.008329     -0.011956
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.98519910 eV

  ML energy  without entropy=     -319.98519910  ML energy(sigma->0) =     -319.98519910

      MLFF:  cpu time      0.0110: real time      0.0119
     LOOP+:  cpu time      0.0110: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.58672801 E(eV): -.31998520E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      366  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.89154   -11.53070   -11.40729     1.24786    -0.61687    -0.26658
  in kB     -25.67130   -22.96142   -22.71566     2.48489    -1.22839    -0.53086
  external pressure =      -23.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.78 kB
  Total+kin.   -25.671     -22.961     -22.716       2.485      -1.228      -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)
 -----------------------------------------------------------------------------------
      2.12784      0.23689      6.54976         0.033040      0.071557      0.135605
     -3.71450      2.58839      9.60573        -0.222781     -0.147767     -0.183739
      1.38251     -1.96543      4.82205         0.089647      0.188405      0.041224
      0.34237     -1.91884      5.16720         0.025409      0.049753      0.020671
      1.45131     -2.35343      3.80593         0.002568      0.037184      0.012295
      1.99251     -2.55130      5.51184         0.028624      0.040231      0.001088
     -5.02707     -1.76745      9.71443         0.000934     -0.018657     -0.016832
     -4.20235     -3.38097      7.78951        -0.000499     -0.007623     -0.007817
     -3.33336     -0.87492      7.86747         0.011591     -0.023110     -0.011413
     -1.74368      0.11352      9.79096         0.046484     -0.064057     -0.003936
     -1.74601      1.34040      2.42662        -0.008698     -0.012148      0.011001
     -1.70570      1.10815      7.33533         0.023127     -0.042757     -0.025431
     -1.04636      1.90050      4.89524        -0.047556      0.029369     -0.000797
     -0.77712      3.52080      6.96743         0.031121      0.000912      0.003545
     -0.73580     -1.33848      7.78284         0.010985     -0.016261     -0.021515
     -0.52707     -1.04702     11.90227        -0.000114     -0.013461      0.016279
     -4.58406      1.85122      9.66087        -0.284766     -0.197774      0.040658
      0.71898     -3.49882      7.71324        -0.017131     -0.019143      0.050090
      0.84424      5.57314      6.65934         0.003303     -0.002517     -0.005518
      0.77004      1.09484      3.10735        -0.020529      0.002580      0.039731
      0.88198     -1.86494      9.83267         0.000202      0.009928      0.008564
      0.88029      1.42098      6.66198        -0.006925      0.008172     -0.056588
      1.48159     -4.92400      9.80782         0.051388      0.000098      0.014850
      1.92810     -1.14654      7.53960         0.001293      0.008741      0.037059
      1.93688     -0.57447      4.84033         0.115807      0.171176      0.002637
     -2.09313      1.04539     12.23804        -0.004102     -0.033003      0.028665
     -5.85347     -1.33076      7.23932        -0.000256     -0.007194     -0.006044
     -1.74325      5.96268      7.15008         0.015798      0.049467     -0.067501
      3.38422      1.18137      3.44079         0.033593     -0.007737      0.105802
      3.69396      0.89389      6.58413         0.022533      0.002457     -0.033999
      4.53879      3.38885      6.98963        -0.009861     -0.004883     -0.001594
     -4.60338     -1.84012      8.14567         0.002652     -0.013340     -0.025642
     -1.87221     -0.25436      8.20025         0.018086     -0.046313     -0.013705
     -1.86598     -0.30626     11.36237         0.013720     -0.018851      0.007605
     -0.65716      5.02461      6.37717         0.027082     -0.016075     -0.042257
     -0.61192      1.96340      6.47112        -0.019158      0.000393     -0.024053
     -0.57704      1.97257      3.34423        -0.040070      0.009317      0.016572
      0.72626     -1.94175      8.22463        -0.012586     -0.030301      0.022307
      0.75517     -1.94274     11.43809        -0.007812     -0.008711      0.005301
      0.88637     -4.99909      8.30924         0.031188     -0.026081      0.053156
      2.09258      0.23648      3.35610         0.039047      0.089656     -0.114586
      4.93105      1.88034      6.46263         0.023622      0.008369     -0.011739
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.98630928 eV

  ML energy  without entropy=     -319.98630928  ML energy(sigma->0) =     -319.98630928

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.58862757 E(eV): -.31998631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      367  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.88261   -11.52484   -11.40276     1.24989    -0.61852    -0.26579
  in kB     -25.65351   -22.94974   -22.70664     2.48895    -1.23167    -0.52927
  external pressure =      -23.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.77 kB
  Total+kin.   -25.653     -22.950     -22.707       2.489      -1.232      -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)
 -----------------------------------------------------------------------------------
      2.12789      0.23699      6.54994         0.033019      0.071415      0.134249
     -3.71516      2.58795      9.60518        -0.222796     -0.146490     -0.183206
      1.38278     -1.96487      4.82217         0.088436      0.186014      0.041092
      0.34268     -1.91824      5.16744         0.025132      0.049360      0.020678
      1.45134     -2.35298      3.80608         0.002325      0.036811      0.012186
      1.99286     -2.55082      5.51185         0.028266      0.039608      0.001068
     -5.02707     -1.76750      9.71439         0.000983     -0.018742     -0.016766
     -4.20235     -3.38099      7.78949        -0.000578     -0.007633     -0.007979
     -3.33333     -0.87497      7.86744         0.011501     -0.022886     -0.011296
     -1.74358      0.11338      9.79095         0.046282     -0.063729     -0.003942
     -1.74603      1.34037      2.42664        -0.008624     -0.012115      0.011095
     -1.70565      1.10805      7.33527         0.022868     -0.042439     -0.025189
     -1.04646      1.90057      4.89524        -0.047599      0.029385     -0.000813
     -0.77705      3.52080      6.96743         0.030811      0.001027      0.003523
     -0.73578     -1.33852      7.78279         0.010913     -0.016444     -0.021602
     -0.52707     -1.04705     11.90230        -0.000118     -0.013466      0.016421
     -4.58470      1.85078      9.66096        -0.283558     -0.197220      0.040631
      0.71894     -3.49886      7.71335        -0.016751     -0.018956      0.049535
      0.84424      5.57314      6.65933         0.003362     -0.002697     -0.005611
      0.77000      1.09485      3.10744        -0.020270      0.002735      0.038890
      0.88198     -1.86492      9.83269         0.000063      0.009882      0.008585
      0.88027      1.42100      6.66185        -0.006851      0.008377     -0.055859
      1.48170     -4.92400      9.80786         0.051586      0.000209      0.014811
      1.92811     -1.14652      7.53968         0.001228      0.009026      0.036849
      1.93713     -0.57409      4.84034         0.115301      0.169205      0.002802
     -2.09314      1.04531     12.23810        -0.003960     -0.032741      0.028280
     -5.85347     -1.33077      7.23930        -0.000196     -0.007147     -0.006072
     -1.74321      5.96279      7.14992         0.015844      0.049668     -0.066896
      3.38429      1.18135      3.44103         0.033473     -0.006998      0.104214
      3.69401      0.89389      6.58405         0.022605      0.002530     -0.033103
      4.53877      3.38884      6.98962        -0.009730     -0.004856     -0.001563
     -4.60338     -1.84013      8.14564         0.002725     -0.013386     -0.025618
     -1.87219     -0.25442      8.20023         0.018210     -0.046283     -0.013714
     -1.86596     -0.30628     11.36238         0.013706     -0.018950      0.007556
     -0.65713      5.02459      6.37712         0.026584     -0.015560     -0.041827
     -0.61195      1.96340      6.47109        -0.019167      0.000522     -0.023906
     -0.57709      1.97258      3.34425        -0.039729      0.009223      0.016491
      0.72625     -1.94179      8.22466        -0.012207     -0.030044      0.022216
      0.75516     -1.94275     11.43810        -0.007773     -0.008669      0.005473
      0.88641     -4.99912      8.30931         0.031728     -0.025659      0.052846
      2.09263      0.23659      3.35595         0.039104      0.089707     -0.113008
      4.93108      1.88035      6.46262         0.023853      0.008408     -0.011521
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.98741608 eV

  ML energy  without entropy=     -319.98741608  ML energy(sigma->0) =     -319.98741608

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.59053146 E(eV): -.31998742E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      368  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.87372   -11.51906   -11.39836     1.25196    -0.62015    -0.26497
  in kB     -25.63580   -22.93823   -22.69788     2.49306    -1.23491    -0.52764
  external pressure =      -23.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.76 kB
  Total+kin.   -25.636     -22.938     -22.698       2.493      -1.235      -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)
 -----------------------------------------------------------------------------------
      2.12793      0.23708      6.55012         0.032994      0.071266      0.132899
     -3.71583      2.58751      9.60463        -0.222802     -0.145227     -0.182668
      1.38305     -1.96430      4.82230         0.087234      0.183655      0.040954
      0.34298     -1.91764      5.16769         0.024857      0.048968      0.020682
      1.45137     -2.35254      3.80623         0.002081      0.036441      0.012078
      1.99320     -2.55033      5.51187         0.027909      0.038991      0.001046
     -5.02707     -1.76754      9.71436         0.001031     -0.018825     -0.016698
     -4.20236     -3.38101      7.78947        -0.000655     -0.007641     -0.008141
     -3.33330     -0.87502      7.86742         0.011410     -0.022660     -0.011177
     -1.74347      0.11323      9.79094         0.046079     -0.063400     -0.003949
     -1.74605      1.34034      2.42666        -0.008548     -0.012085      0.011187
     -1.70560      1.10796      7.33522         0.022612     -0.042120     -0.024947
     -1.04657      1.90063      4.89524        -0.047632      0.029398     -0.000827
     -0.77698      3.52080      6.96744         0.030497      0.001142      0.003501
     -0.73575     -1.33856      7.78275         0.010840     -0.016624     -0.021685
     -0.52707     -1.04708     11.90234        -0.000123     -0.013469      0.016561
     -4.58534      1.85033      9.66105        -0.282352     -0.196671      0.040605
      0.71890     -3.49891      7.71347        -0.016365     -0.018766      0.048980
      0.84425      5.57313      6.65932         0.003421     -0.002874     -0.005703
      0.76995      1.09485      3.10753        -0.020010      0.002887      0.038065
      0.88198     -1.86489      9.83271        -0.000077      0.009836      0.008603
      0.88025      1.42101      6.66172        -0.006777      0.008578     -0.055137
      1.48182     -4.92399      9.80789         0.051775      0.000317      0.014770
      1.92811     -1.14650      7.53977         0.001162      0.009310      0.036639
      1.93740     -0.57370      4.84034         0.114789      0.167233      0.002960
     -2.09315      1.04524     12.23817        -0.003818     -0.032479      0.027893
     -5.85347     -1.33079      7.23929        -0.000136     -0.007100     -0.006099
     -1.74318      5.96290      7.14977         0.015894      0.049861     -0.066291
      3.38437      1.18133      3.44127         0.033349     -0.006265      0.102638
      3.69406      0.89390      6.58397         0.022673      0.002604     -0.032215
      4.53875      3.38883      6.98962        -0.009598     -0.004829     -0.001532
     -4.60337     -1.84015      8.14560         0.002798     -0.013430     -0.025590
     -1.87217     -0.25448      8.20021         0.018331     -0.046249     -0.013722
     -1.86595     -0.30630     11.36239         0.013690     -0.019049      0.007505
     -0.65710      5.02456      6.37707         0.026089     -0.015048     -0.041397
     -0.61197      1.96340      6.47106        -0.019177      0.000654     -0.023754
     -0.57714      1.97259      3.34427        -0.039387      0.009131      0.016410
      0.72623     -1.94182      8.22468        -0.011830     -0.029784      0.022121
      0.75515     -1.94277     11.43811        -0.007734     -0.008626      0.005642
      0.88645     -4.99916      8.30937         0.032265     -0.025235      0.052530
      2.09268      0.23671      3.35580         0.039158      0.089740     -0.111434
      4.93111      1.88036      6.46260         0.024080      0.008445     -0.011304
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.98851954 eV

  ML energy  without entropy=     -319.98851954  ML energy(sigma->0) =     -319.98851954

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.59243970 E(eV): -.31998852E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      369  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.86487   -11.51335   -11.39409     1.25406    -0.62176    -0.26413
  in kB     -25.61818   -22.92687   -22.68937     2.49724    -1.23812    -0.52596
  external pressure =      -23.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.74 kB
  Total+kin.   -25.618     -22.927     -22.689       2.497      -1.238      -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)
 -----------------------------------------------------------------------------------
      2.12798      0.23718      6.55030         0.032964      0.071110      0.131556
     -3.71651      2.58706      9.60407        -0.222801     -0.143978     -0.182126
      1.38332     -1.96374      4.82242         0.086041      0.181328      0.040812
      0.34328     -1.91705      5.16794         0.024584      0.048579      0.020685
      1.45140     -2.35209      3.80637         0.001837      0.036070      0.011971
      1.99354     -2.54986      5.51188         0.027553      0.038381      0.001022
     -5.02706     -1.76758      9.71432         0.001078     -0.018906     -0.016629
     -4.20236     -3.38102      7.78946        -0.000731     -0.007648     -0.008303
     -3.33328     -0.87507      7.86739         0.011320     -0.022434     -0.011058
     -1.74337      0.11309      9.79093         0.045874     -0.063069     -0.003955
     -1.74607      1.34031      2.42669        -0.008470     -0.012056      0.011278
     -1.70555      1.10786      7.33516         0.022359     -0.041800     -0.024703
     -1.04668      1.90070      4.89524        -0.047655      0.029406     -0.000841
     -0.77691      3.52081      6.96745         0.030180      0.001257      0.003478
     -0.73573     -1.33859      7.78270         0.010766     -0.016802     -0.021767
     -0.52707     -1.04711     11.90238        -0.000128     -0.013472      0.016701
     -4.58598      1.84989      9.66114        -0.281147     -0.196128      0.040579
      0.71886     -3.49895      7.71358        -0.015974     -0.018574      0.048426
      0.84426      5.57312      6.65931         0.003477     -0.003049     -0.005793
      0.76991      1.09486      3.10762        -0.019747      0.003036      0.037256
      0.88198     -1.86487      9.83273        -0.000217      0.009789      0.008620
      0.88024      1.42103      6.66160        -0.006704      0.008776     -0.054424
      1.48193     -4.92399      9.80792         0.051956      0.000421      0.014728
      1.92811     -1.14648      7.53985         0.001098      0.009594      0.036429
      1.93766     -0.57332      4.84035         0.114273      0.165262      0.003110
     -2.09316      1.04516     12.23823        -0.003675     -0.032217      0.027507
     -5.85347     -1.33081      7.23928        -0.000075     -0.007053     -0.006126
     -1.74314      5.96302      7.14962         0.015946      0.050046     -0.065684
      3.38444      1.18132      3.44151         0.033220     -0.005537      0.101075
      3.69411      0.89390      6.58390         0.022737      0.002676     -0.031337
      4.53873      3.38882      6.98962        -0.009465     -0.004802     -0.001501
     -4.60337     -1.84017      8.14557         0.002871     -0.013470     -0.025557
     -1.87215     -0.25454      8.20020         0.018450     -0.046211     -0.013728
     -1.86593     -0.30633     11.36240         0.013674     -0.019147      0.007451
     -0.65706      5.02454      6.37701         0.025596     -0.014539     -0.040968
     -0.61200      1.96340      6.47103        -0.019186      0.000791     -0.023598
     -0.57720      1.97260      3.34429        -0.039042      0.009040      0.016328
      0.72621     -1.94186      8.22471        -0.011453     -0.029517      0.022021
      0.75514     -1.94278     11.43811        -0.007695     -0.008581      0.005809
      0.88649     -4.99919      8.30944         0.032798     -0.024807      0.052207
      2.09273      0.23682      3.35566         0.039209      0.089755     -0.109865
      4.93114      1.88038      6.46259         0.024306      0.008480     -0.011085
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.98961968 eV

  ML energy  without entropy=     -319.98961968  ML energy(sigma->0) =     -319.98961968

      MLFF:  cpu time      0.0111: real time      0.0117
     LOOP+:  cpu time      0.0111: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.59435230 E(eV): -.31998962E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      370  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.85608   -11.50776   -11.38995     1.25618    -0.62335    -0.26326
  in kB     -25.60067   -22.91573   -22.68113     2.50146    -1.24129    -0.52424
  external pressure =      -23.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.73 kB
  Total+kin.   -25.600     -22.916     -22.681       2.502      -1.241      -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)
 -----------------------------------------------------------------------------------
      2.12802      0.23727      6.55048         0.032931      0.070947      0.130220
     -3.71719      2.58662      9.60352        -0.222791     -0.142744     -0.181579
      1.38358     -1.96318      4.82254         0.084856      0.179031      0.040664
      0.34359     -1.91645      5.16819         0.024313      0.048192      0.020685
      1.45143     -2.35165      3.80652         0.001595      0.035706      0.011864
      1.99388     -2.54938      5.51189         0.027198      0.037777      0.000997
     -5.02706     -1.76762      9.71428         0.001124     -0.018985     -0.016558
     -4.20236     -3.38104      7.78944        -0.000806     -0.007654     -0.008464
     -3.33325     -0.87512      7.86737         0.011229     -0.022208     -0.010937
     -1.74326      0.11294      9.79093         0.045669     -0.062736     -0.003962
     -1.74609      1.34029      2.42672        -0.008391     -0.012030      0.011367
     -1.70549      1.10776      7.33510         0.022108     -0.041480     -0.024459
     -1.04679      1.90077      4.89524        -0.047668      0.029410     -0.000853
     -0.77684      3.52081      6.96746         0.029860      0.001373      0.003454
     -0.73570     -1.33863      7.78265         0.010692     -0.016978     -0.021846
     -0.52707     -1.04714     11.90241        -0.000134     -0.013474      0.016840
     -4.58663      1.84943      9.66124        -0.279945     -0.195589      0.040555
      0.71882     -3.49899      7.71369        -0.015576     -0.018378      0.047873
      0.84427      5.57312      6.65929         0.003533     -0.003221     -0.005883
      0.76986      1.09486      3.10770        -0.019484      0.003182      0.036462
      0.88198     -1.86485      9.83275        -0.000358      0.009742      0.008635
      0.88022      1.42105      6.66147        -0.006631      0.008970     -0.053720
      1.48205     -4.92399      9.80796         0.052127      0.000522      0.014685
      1.92811     -1.14646      7.53993         0.001033      0.009876      0.036219
      1.93792     -0.57294      4.84036         0.113751      0.163293      0.003252
     -2.09316      1.04509     12.23830        -0.003532     -0.031954      0.027120
     -5.85347     -1.33082      7.23926        -0.000014     -0.007006     -0.006153
     -1.74310      5.96313      7.14947         0.016000      0.050224     -0.065076
      3.38452      1.18130      3.44174         0.033088     -0.004815      0.099524
      3.69417      0.89391      6.58383         0.022796      0.002749     -0.030469
      4.53871      3.38881      6.98961        -0.009330     -0.004774     -0.001469
     -4.60337     -1.84018      8.14554         0.002943     -0.013509     -0.025520
     -1.87212     -0.25460      8.20018         0.018567     -0.046169     -0.013733
     -1.86591     -0.30635     11.36241         0.013656     -0.019244      0.007394
     -0.65703      5.02452      6.37696         0.025106     -0.014032     -0.040539
     -0.61202      1.96341      6.47100        -0.019195      0.000931     -0.023437
     -0.57725      1.97261      3.34431        -0.038694      0.008951      0.016247
      0.72620     -1.94190      8.22474        -0.011081     -0.029252      0.021918
      0.75513     -1.94279     11.43812        -0.007654     -0.008533      0.005974
      0.88653     -4.99922      8.30951         0.033328     -0.024377      0.051877
      2.09278      0.23694      3.35551         0.039256      0.089752     -0.108302
      4.93117      1.88039      6.46257         0.024528      0.008514     -0.010867
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.99071652 eV

  ML energy  without entropy=     -319.99071652  ML energy(sigma->0) =     -319.99071652

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.59626925 E(eV): -.31999072E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      371  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.84733   -11.50226   -11.38594     1.25832    -0.62492    -0.26237
  in kB     -25.58326   -22.90478   -22.67314     2.50573    -1.24442    -0.52247
  external pressure =      -23.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.72 kB
  Total+kin.   -25.583     -22.905     -22.673       2.506      -1.244      -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)
 -----------------------------------------------------------------------------------
      2.12807      0.23737      6.55066         0.032893      0.070777      0.128891
     -3.71788      2.58618      9.60295        -0.222774     -0.141523     -0.181029
      1.38385     -1.96262      4.82267         0.083679      0.176764      0.040512
      0.34389     -1.91585      5.16845         0.024043      0.047807      0.020683
      1.45145     -2.35120      3.80667         0.001353      0.035344      0.011758
      1.99422     -2.54891      5.51191         0.026844      0.037180      0.000971
     -5.02706     -1.76767      9.71424         0.001168     -0.019061     -0.016485
     -4.20236     -3.38106      7.78942        -0.000879     -0.007659     -0.008624
     -3.33323     -0.87518      7.86734         0.011138     -0.021981     -0.010816
     -1.74316      0.11280      9.79092         0.045462     -0.062402     -0.003968
     -1.74611      1.34026      2.42674        -0.008309     -0.012005      0.011454
     -1.70544      1.10767      7.33505         0.021859     -0.041160     -0.024214
     -1.04690      1.90084      4.89523        -0.047671      0.029411     -0.000865
     -0.77677      3.52081      6.96747         0.029536      0.001489      0.003430
     -0.73568     -1.33867      7.78260         0.010617     -0.017151     -0.021922
     -0.52707     -1.04717     11.90245        -0.000141     -0.013476      0.016977
     -4.58728      1.84898      9.66133        -0.278744     -0.195056      0.040532
      0.71879     -3.49904      7.71380        -0.015172     -0.018180      0.047321
      0.84428      5.57311      6.65928         0.003587     -0.003392     -0.005972
      0.76981      1.09487      3.10779        -0.019219      0.003325      0.035684
      0.88198     -1.86483      9.83277        -0.000500      0.009694      0.008648
      0.88021      1.42107      6.66134        -0.006558      0.009160     -0.053024
      1.48217     -4.92399      9.80799         0.052288      0.000620      0.014640
      1.92812     -1.14644      7.54002         0.000968      0.010158      0.036008
      1.93818     -0.57255      4.84036         0.113226      0.161327      0.003388
     -2.09317      1.04502     12.23836        -0.003389     -0.031691      0.026733
     -5.85347     -1.33084      7.23925         0.000047     -0.006959     -0.006180
     -1.74307      5.96325      7.14932         0.016057      0.050395     -0.064468
      3.38460      1.18129      3.44198         0.032952     -0.004098      0.097986
      3.69422      0.89391      6.58375         0.022851      0.002820     -0.029609
      4.53868      3.38880      6.98961        -0.009195     -0.004747     -0.001438
     -4.60336     -1.84020      8.14550         0.003015     -0.013544     -0.025478
     -1.87210     -0.25466      8.20016         0.018681     -0.046124     -0.013736
     -1.86589     -0.30638     11.36242         0.013638     -0.019340      0.007335
     -0.65699      5.02451      6.37690         0.024619     -0.013529     -0.040111
     -0.61205      1.96341      6.47097        -0.019205      0.001075     -0.023273
     -0.57730      1.97263      3.34433        -0.038345      0.008863      0.016167
      0.72618     -1.94194      8.22477        -0.010712     -0.028983      0.021811
      0.75512     -1.94280     11.43813        -0.007614     -0.008484      0.006135
      0.88658     -4.99925      8.30958         0.033854     -0.023945      0.051540
      2.09284      0.23706      3.35537         0.039301      0.089732     -0.106745
      4.93120      1.88040      6.46256         0.024748      0.008546     -0.010648
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.99181007 eV

  ML energy  without entropy=     -319.99181007  ML energy(sigma->0) =     -319.99181007

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.59819057 E(eV): -.31999181E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      372  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.83864   -11.49685   -11.38206     1.26049    -0.62648    -0.26146
  in kB     -25.56595   -22.89400   -22.66541     2.51005    -1.24752    -0.52065
  external pressure =      -23.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.71 kB
  Total+kin.   -25.566     -22.894     -22.665       2.510      -1.247      -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)
 -----------------------------------------------------------------------------------
      2.12811      0.23747      6.55084         0.032851      0.070601      0.127568
     -3.71857      2.58573      9.60239        -0.222748     -0.140316     -0.180476
      1.38411     -1.96207      4.82280         0.082510      0.174526      0.040355
      0.34419     -1.91525      5.16871         0.023775      0.047425      0.020679
      1.45147     -2.35076      3.80682         0.001112      0.034984      0.011653
      1.99456     -2.54844      5.51192         0.026491      0.036589      0.000943
     -5.02706     -1.76771      9.71420         0.001212     -0.019134     -0.016411
     -4.20236     -3.38108      7.78940        -0.000952     -0.007662     -0.008783
     -3.33320     -0.87523      7.86731         0.011046     -0.021753     -0.010693
     -1.74305      0.11265      9.79091         0.045254     -0.062065     -0.003975
     -1.74613      1.34023      2.42677        -0.008227     -0.011983      0.011541
     -1.70539      1.10757      7.33499         0.021613     -0.040839     -0.023968
     -1.04701      1.90090      4.89523        -0.047664      0.029408     -0.000875
     -0.77670      3.52082      6.96747         0.029210      0.001605      0.003406
     -0.73565     -1.33871      7.78255         0.010542     -0.017321     -0.021996
     -0.52707     -1.04720     11.90249        -0.000147     -0.013477      0.017114
     -4.58793      1.84852      9.66143        -0.277546     -0.194528      0.040509
      0.71875     -3.49908      7.71392        -0.014762     -0.017979      0.046770
      0.84428      5.57310      6.65927         0.003639     -0.003560     -0.006061
      0.76977      1.09488      3.10788        -0.018953      0.003465      0.034921
      0.88197     -1.86480      9.83279        -0.000643      0.009646      0.008659
      0.88019      1.42109      6.66122        -0.006485      0.009348     -0.052336
      1.48230     -4.92399      9.80803         0.052441      0.000714      0.014595
      1.92812     -1.14642      7.54010         0.000904      0.010438      0.035798
      1.93845     -0.57217      4.84037         0.112696      0.159365      0.003517
     -2.09318      1.04494     12.23842        -0.003245     -0.031428      0.026345
     -5.85347     -1.33086      7.23923         0.000109     -0.006912     -0.006206
     -1.74303      5.96336      7.14916         0.016116      0.050557     -0.063859
      3.38468      1.18128      3.44221         0.032812     -0.003387      0.096461
      3.69427      0.89392      6.58368         0.022902      0.002892     -0.028759
      4.53866      3.38879      6.98961        -0.009059     -0.004718     -0.001406
     -4.60336     -1.84022      8.14547         0.003087     -0.013577     -0.025432
     -1.87207     -0.25472      8.20014         0.018792     -0.046074     -0.013739
     -1.86587     -0.30640     11.36243         0.013619     -0.019435      0.007273
     -0.65696      5.02449      6.37685         0.024135     -0.013029     -0.039684
     -0.61207      1.96341      6.47093        -0.019214      0.001222     -0.023104
     -0.57735      1.97264      3.34436        -0.037992      0.008777      0.016086
      0.72617     -1.94198      8.22480        -0.010345     -0.028712      0.021700
      0.75511     -1.94281     11.43814        -0.007572     -0.008434      0.006294
      0.88662     -4.99929      8.30965         0.034376     -0.023511      0.051198
      2.09289      0.23718      3.35522         0.039343      0.089695     -0.105194
      4.93123      1.88041      6.46254         0.024965      0.008575     -0.010429
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.99290036 eV

  ML energy  without entropy=     -319.99290036  ML energy(sigma->0) =     -319.99290036

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.60011626 E(eV): -.31999290E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      373  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.83000   -11.49153   -11.37831     1.26269    -0.62801    -0.26053
  in kB     -25.54876   -22.88341   -22.65795     2.51442    -1.25058    -0.51880
  external pressure =      -23.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.70 kB
  Total+kin.   -25.549     -22.883     -22.658       2.515      -1.251      -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)
 -----------------------------------------------------------------------------------
      2.12816      0.23757      6.55102         0.032805      0.070419      0.126253
     -3.71927      2.58529      9.60182        -0.222715     -0.139124     -0.179918
      1.38438     -1.96151      4.82292         0.081349      0.172317      0.040193
      0.34450     -1.91465      5.16897         0.023509      0.047044      0.020674
      1.45149     -2.35031      3.80697         0.000872      0.034628      0.011548
      1.99490     -2.54797      5.51193         0.026139      0.036005      0.000914
     -5.02705     -1.76776      9.71416         0.001254     -0.019205     -0.016335
     -4.20236     -3.38110      7.78938        -0.001023     -0.007664     -0.008942
     -3.33317     -0.87528      7.86729         0.010955     -0.021524     -0.010570
     -1.74294      0.11250      9.79090         0.045046     -0.061727     -0.003981
     -1.74615      1.34020      2.42680        -0.008142     -0.011962      0.011625
     -1.70534      1.10747      7.33493         0.021370     -0.040517     -0.023721
     -1.04712      1.90097      4.89523        -0.047647      0.029401     -0.000884
     -0.77663      3.52082      6.96748         0.028880      0.001722      0.003381
     -0.73563     -1.33875      7.78249         0.010465     -0.017488     -0.022067
     -0.52707     -1.04723     11.90253        -0.000155     -0.013477      0.017249
     -4.58859      1.84806      9.66152        -0.276348     -0.194005      0.040488
      0.71872     -3.49912      7.71403        -0.014347     -0.017775      0.046220
      0.84429      5.57309      6.65925         0.003691     -0.003725     -0.006148
      0.76972      1.09489      3.10796        -0.018685      0.003602      0.034175
      0.88197     -1.86478      9.83281        -0.000786      0.009597      0.008668
      0.88018      1.42112      6.66109        -0.006414      0.009532     -0.051658
      1.48242     -4.92399      9.80806         0.052584      0.000805      0.014548
      1.92812     -1.14639      7.54019         0.000841      0.010717      0.035588
      1.93872     -0.57179      4.84038         0.112163      0.157408      0.003639
     -2.09319      1.04487     12.23849        -0.003101     -0.031165      0.025957
     -5.85347     -1.33087      7.23922         0.000171     -0.006864     -0.006231
     -1.74299      5.96348      7.14901         0.016176      0.050712     -0.063250
      3.38475      1.18127      3.44244         0.032669     -0.002681      0.094949
      3.69433      0.89393      6.58361         0.022949      0.002963     -0.027919
      4.53864      3.38878      6.98960        -0.008921     -0.004690     -0.001374
     -4.60335     -1.84024      8.14544         0.003159     -0.013608     -0.025383
     -1.87205     -0.25478      8.20012         0.018901     -0.046021     -0.013739
     -1.86586     -0.30643     11.36244         0.013598     -0.019529      0.007208
     -0.65693      5.02447      6.37680         0.023655     -0.012533     -0.039259
     -0.61210      1.96341      6.47090        -0.019223      0.001372     -0.022931
     -0.57740      1.97265      3.34438        -0.037638      0.008692      0.016005
      0.72616     -1.94202      8.22483        -0.009981     -0.028438      0.021586
      0.75510     -1.94282     11.43814        -0.007530     -0.008381      0.006449
      0.88667     -4.99932      8.30972         0.034893     -0.023075      0.050849
      2.09294      0.23730      3.35508         0.039383      0.089642     -0.103649
      4.93127      1.88042      6.46253         0.025179      0.008603     -0.010210
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.99398742 eV

  ML energy  without entropy=     -319.99398742  ML energy(sigma->0) =     -319.99398742

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.60204635 E(eV): -.31999399E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      374  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.82142   -11.48630   -11.37468     1.26491    -0.62953    -0.25958
  in kB     -25.53166   -22.87299   -22.65073     2.51885    -1.25360    -0.51690
  external pressure =      -23.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.68 kB
  Total+kin.   -25.531     -22.873     -22.651       2.519      -1.254      -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)
 -----------------------------------------------------------------------------------
      2.12820      0.23767      6.55120         0.032754      0.070231      0.124944
     -3.71998      2.58484      9.60125        -0.222673     -0.137944     -0.179357
      1.38464     -1.96096      4.82305         0.080195      0.170135      0.040027
      0.34480     -1.91405      5.16923         0.023244      0.046666      0.020666
      1.45150     -2.34987      3.80711         0.000632      0.034274      0.011443
      1.99523     -2.54751      5.51194         0.025789      0.035427      0.000883
     -5.02705     -1.76780      9.71412         0.001294     -0.019273     -0.016258
     -4.20237     -3.38111      7.78936        -0.001092     -0.007665     -0.009100
     -3.33315     -0.87533      7.86726         0.010863     -0.021296     -0.010446
     -1.74283      0.11236      9.79089         0.044836     -0.061387     -0.003987
     -1.74617      1.34017      2.42682        -0.008056     -0.011944      0.011708
     -1.70529      1.10737      7.33487         0.021130     -0.040195     -0.023474
     -1.04724      1.90104      4.89523        -0.047619      0.029390     -0.000892
     -0.77656      3.52082      6.96749         0.028547      0.001839      0.003356
     -0.73560     -1.33879      7.78244         0.010388     -0.017653     -0.022136
     -0.52707     -1.04727     11.90257        -0.000162     -0.013476      0.017384
     -4.58925      1.84760      9.66162        -0.275153     -0.193488      0.040468
      0.71868     -3.49916      7.71414        -0.013925     -0.017569      0.045672
      0.84430      5.57309      6.65924         0.003741     -0.003888     -0.006234
      0.76968      1.09490      3.10804        -0.018417      0.003736      0.033445
      0.88197     -1.86476      9.83283        -0.000930      0.009547      0.008675
      0.88016      1.42114      6.66097        -0.006342      0.009712     -0.050987
      1.48254     -4.92399      9.80810         0.052717      0.000893      0.014500
      1.92812     -1.14637      7.54027         0.000777      0.010995      0.035377
      1.93899     -0.57141      4.84039         0.111626      0.155456      0.003755
     -2.09320      1.04479     12.23855        -0.002957     -0.030901      0.025569
     -5.85347     -1.33089      7.23921         0.000233     -0.006817     -0.006257
     -1.74295      5.96360      7.14886         0.016239      0.050859     -0.062641
      3.38483      1.18126      3.44267         0.032522     -0.001982      0.093451
      3.69438      0.89393      6.58354         0.022991      0.003034     -0.027088
      4.53862      3.38876      6.98960        -0.008783     -0.004662     -0.001342
     -4.60335     -1.84026      8.14540         0.003230     -0.013636     -0.025328
     -1.87202     -0.25485      8.20011         0.019008     -0.045964     -0.013739
     -1.86584     -0.30646     11.36245         0.013577     -0.019622      0.007141
     -0.65689      5.02445      6.37674         0.023178     -0.012040     -0.038834
     -0.61212      1.96341      6.47087        -0.019231      0.001525     -0.022754
     -0.57745      1.97266      3.34440        -0.037281      0.008608      0.015925
      0.72614     -1.94206      8.22486        -0.009620     -0.028161      0.021469
      0.75509     -1.94283     11.43815        -0.007487     -0.008327      0.006602
      0.88671     -4.99935      8.30979         0.035405     -0.022638      0.050494
      2.09299      0.23742      3.35494         0.039421      0.089573     -0.102111
      4.93130      1.88043      6.46251         0.025391      0.008629     -0.009991
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.99507125 eV

  ML energy  without entropy=     -319.99507125  ML energy(sigma->0) =     -319.99507125

      MLFF:  cpu time      0.0139: real time      0.0142
     LOOP+:  cpu time      0.0139: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.60398083 E(eV): -.31999507E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      375  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.81287   -11.48115   -11.37119     1.26717    -0.63102    -0.25859
  in kB     -25.51464   -22.86274   -22.64377     2.52335    -1.25657    -0.51494
  external pressure =      -23.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.67 kB
  Total+kin.   -25.514     -22.863     -22.644       2.524      -1.257      -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)
 -----------------------------------------------------------------------------------
      2.12825      0.23777      6.55138         0.032700      0.070038      0.123643
     -3.72069      2.58440      9.60067        -0.222623     -0.136779     -0.178792
      1.38490     -1.96041      4.82318         0.079049      0.167981      0.039856
      0.34510     -1.91344      5.16950         0.022984      0.046292      0.020657
      1.45151     -2.34943      3.80726         0.000393      0.033922      0.011339
      1.99557     -2.54705      5.51195         0.025440      0.034855      0.000851
     -5.02705     -1.76785      9.71408         0.001334     -0.019339     -0.016179
     -4.20237     -3.38113      7.78933        -0.001161     -0.007665     -0.009257
     -3.33312     -0.87538      7.86724         0.010771     -0.021066     -0.010320
     -1.74273      0.11221      9.79088         0.044626     -0.061046     -0.003993
     -1.74619      1.34014      2.42685        -0.007968     -0.011927      0.011790
     -1.70524      1.10728      7.33482         0.020892     -0.039873     -0.023226
     -1.04735      1.90111      4.89523        -0.047582      0.029375     -0.000899
     -0.77649      3.52083      6.96750         0.028211      0.001956      0.003331
     -0.73558     -1.33883      7.78239         0.010311     -0.017816     -0.022202
     -0.52707     -1.04730     11.90261        -0.000171     -0.013475      0.017516
     -4.58992      1.84713      9.66172        -0.273959     -0.192975      0.040448
      0.71865     -3.49921      7.71425        -0.013498     -0.017360      0.045124
      0.84431      5.57308      6.65922         0.003790     -0.004049     -0.006320
      0.76963      1.09490      3.10812        -0.018148      0.003867      0.032730
      0.88197     -1.86473      9.83285        -0.001075      0.009497      0.008681
      0.88015      1.42116      6.66085        -0.006271      0.009889     -0.050326
      1.48267     -4.92399      9.80813         0.052842      0.000978      0.014451
      1.92813     -1.14634      7.54036         0.000714      0.011272      0.035167
      1.93925     -0.57104      4.84040         0.111085      0.153511      0.003866
     -2.09320      1.04472     12.23861        -0.002816     -0.030639      0.025180
     -5.85347     -1.33090      7.23919         0.000296     -0.006770     -0.006282
     -1.74291      5.96372      7.14871         0.016303      0.050999     -0.062031
      3.38491      1.18126      3.44290         0.032372     -0.001288      0.091966
      3.69444      0.89394      6.58348         0.023030      0.003104     -0.026267
      4.53860      3.38875      6.98960        -0.008644     -0.004633     -0.001309
     -4.60334     -1.84028      8.14537         0.003301     -0.013661     -0.025270
     -1.87200     -0.25491      8.20009         0.019112     -0.045903     -0.013737
     -1.86582     -0.30648     11.36246         0.013556     -0.019714      0.007072
     -0.65686      5.02443      6.37669         0.022704     -0.011551     -0.038411
     -0.61215      1.96341      6.47084        -0.019239      0.001681     -0.022574
     -0.57750      1.97267      3.34442        -0.036921      0.008525      0.015845
      0.72613     -1.94210      8.22489        -0.009262     -0.027882      0.021348
      0.75508     -1.94284     11.43816        -0.007443     -0.008271      0.006752
      0.88676     -4.99938      8.30986         0.035911     -0.022199      0.050133
      2.09305      0.23755      3.35479         0.039456      0.089488     -0.100580
      4.93134      1.88044      6.46250         0.025599      0.008653     -0.009772
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.99615190 eV

  ML energy  without entropy=     -319.99615190  ML energy(sigma->0) =     -319.99615190

      MLFF:  cpu time      0.0154: real time      0.0157
     LOOP+:  cpu time      0.0154: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.60591971 E(eV): -.31999615E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      376  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.80440   -11.47610   -11.36783     1.26944    -0.63250    -0.25759
  in kB     -25.49777   -22.85269   -22.63708     2.52787    -1.25952    -0.51295
  external pressure =      -23.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.66 kB
  Total+kin.   -25.498     -22.852     -22.637       2.528      -1.259      -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)
 -----------------------------------------------------------------------------------
      2.12830      0.23787      6.55156         0.032642      0.069838      0.122348
     -3.72141      2.58395      9.60009        -0.222565     -0.135626     -0.178224
      1.38515     -1.95986      4.82331         0.077910      0.165853      0.039680
      0.34540     -1.91284      5.16976         0.022721      0.045919      0.020646
      1.45152     -2.34898      3.80741         0.000155      0.033574      0.011235
      1.99590     -2.54659      5.51196         0.025092      0.034289      0.000818
     -5.02704     -1.76790      9.71404         0.001372     -0.019403     -0.016099
     -4.20237     -3.38115      7.78931        -0.001228     -0.007663     -0.009414
     -3.33310     -0.87543      7.86721         0.010678     -0.020836     -0.010194
     -1.74262      0.11206      9.79087         0.044415     -0.060703     -0.004000
     -1.74621      1.34012      2.42688        -0.007878     -0.011912      0.011870
     -1.70519      1.10718      7.33476         0.020657     -0.039551     -0.022977
     -1.04747      1.90119      4.89522        -0.047535      0.029357     -0.000904
     -0.77643      3.52083      6.96751         0.027872      0.002073      0.003305
     -0.73555     -1.33888      7.78233         0.010232     -0.017975     -0.022266
     -0.52707     -1.04733     11.90266        -0.000179     -0.013474      0.017648
     -4.59058      1.84666      9.66181        -0.272766     -0.192468      0.040430
      0.71861     -3.49925      7.71436        -0.013065     -0.017150      0.044577
      0.84432      5.57307      6.65921         0.003837     -0.004207     -0.006404
      0.76959      1.09491      3.10821        -0.017878      0.003995      0.032032
      0.88197     -1.86471      9.83288        -0.001220      0.009446      0.008684
      0.88013      1.42119      6.66072        -0.006201      0.010062     -0.049673
      1.48280     -4.92398      9.80817         0.052957      0.001059      0.014401
      1.92813     -1.14631      7.54044         0.000652      0.011547      0.034957
      1.93953     -0.57066      4.84041         0.110542      0.151573      0.003970
     -2.09321      1.04464     12.23867        -0.002672     -0.030376      0.024792
     -5.85347     -1.33092      7.23917         0.000359     -0.006722     -0.006306
     -1.74287      5.96385      7.14856         0.016369      0.051130     -0.061421
      3.38499      1.18125      3.44312         0.032220     -0.000601      0.090494
      3.69449      0.89395      6.58341         0.023065      0.003174     -0.025456
      4.53858      3.38874      6.98959        -0.008503     -0.004604     -0.001277
     -4.60334     -1.84029      8.14533         0.003371     -0.013684     -0.025208
     -1.87197     -0.25497      8.20007         0.019213     -0.045838     -0.013733
     -1.86580     -0.30651     11.36247         0.013533     -0.019805      0.007000
     -0.65683      5.02442      6.37664         0.022234     -0.011066     -0.037989
     -0.61218      1.96342      6.47081        -0.019246      0.001840     -0.022390
     -0.57756      1.97269      3.34444        -0.036560      0.008444      0.015765
      0.72611     -1.94214      8.22492        -0.008907     -0.027600      0.021224
      0.75507     -1.94286     11.43817        -0.007399     -0.008214      0.006899
      0.88681     -4.99941      8.30993         0.036412     -0.021759      0.049767
      2.09310      0.23767      3.35465         0.039490      0.089389     -0.099057
      4.93137      1.88046      6.46249         0.025804      0.008675     -0.009553
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.99722936 eV

  ML energy  without entropy=     -319.99722936  ML energy(sigma->0) =     -319.99722936

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.60786300 E(eV): -.31999723E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      377  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.79599   -11.47114   -11.36460     1.27174    -0.63396    -0.25657
  in kB     -25.48102   -22.84281   -22.63064     2.53245    -1.26242    -0.51092
  external pressure =      -23.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.65 kB
  Total+kin.   -25.481     -22.843     -22.631       2.533      -1.262      -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)
 -----------------------------------------------------------------------------------
      2.12835      0.23797      6.55174         0.032580      0.069634      0.121060
     -3.72214      2.58351      9.59951        -0.222500     -0.134488     -0.177652
      1.38541     -1.95931      4.82344         0.076778      0.163751      0.039500
      0.34570     -1.91224      5.17003         0.022460      0.045547      0.020632
      1.45152     -2.34854      3.80756        -0.000082      0.033227      0.011132
      1.99623     -2.54613      5.51198         0.024746      0.033730      0.000783
     -5.02704     -1.76794      9.71401         0.001408     -0.019463     -0.016018
     -4.20237     -3.38117      7.78929        -0.001294     -0.007660     -0.009569
     -3.33307     -0.87549      7.86719         0.010586     -0.020606     -0.010067
     -1.74251      0.11191      9.79086         0.044203     -0.060359     -0.004006
     -1.74622      1.34009      2.42691        -0.007787     -0.011898      0.011948
     -1.70514      1.10708      7.33470         0.020424     -0.039228     -0.022728
     -1.04758      1.90126      4.89522        -0.047479      0.029335     -0.000909
     -0.77636      3.52084      6.96751         0.027530      0.002190      0.003280
     -0.73553     -1.33892      7.78228         0.010153     -0.018132     -0.022327
     -0.52707     -1.04737     11.90270        -0.000188     -0.013471      0.017778
     -4.59125      1.84619      9.66191        -0.271576     -0.191965      0.040413
      0.71858     -3.49929      7.71447        -0.012626     -0.016937      0.044032
      0.84433      5.57306      6.65919         0.003883     -0.004363     -0.006487
      0.76954      1.09492      3.10829        -0.017607      0.004119      0.031350
      0.88197     -1.86469      9.83290        -0.001366      0.009395      0.008686
      0.88012      1.42121      6.66060        -0.006132      0.010232     -0.049029
      1.48293     -4.92398      9.80820         0.053063      0.001137      0.014349
      1.92813     -1.14629      7.54053         0.000590      0.011820      0.034747
      1.93980     -0.57028      4.84042         0.109996      0.149643      0.004069
     -2.09322      1.04457     12.23873        -0.002528     -0.030112      0.024404
     -5.85347     -1.33094      7.23916         0.000422     -0.006675     -0.006331
     -1.74283      5.96397      7.14841         0.016437      0.051254     -0.060811
      3.38507      1.18125      3.44335         0.032064      0.000081      0.089037
      3.69455      0.89396      6.58335         0.023095      0.003243     -0.024654
      4.53856      3.38873      6.98959        -0.008362     -0.004575     -0.001244
     -4.60334     -1.84031      8.14530         0.003441     -0.013704     -0.025142
     -1.87194     -0.25504      8.20005         0.019312     -0.045770     -0.013729
     -1.86578     -0.30654     11.36248         0.013510     -0.019895      0.006927
     -0.65680      5.02440      6.37658         0.021769     -0.010585     -0.037569
     -0.61220      1.96342      6.47078        -0.019253      0.002002     -0.022203
     -0.57761      1.97270      3.34447        -0.036195      0.008363      0.015685
      0.72610     -1.94217      8.22495        -0.008555     -0.027315      0.021098
      0.75506     -1.94287     11.43818        -0.007354     -0.008155      0.007043
      0.88686     -4.99944      8.31000         0.036907     -0.021318      0.049394
      2.09316      0.23779      3.35451         0.039521      0.089275     -0.097541
      4.93141      1.88047      6.46247         0.026005      0.008694     -0.009335
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.99830368 eV

  ML energy  without entropy=     -319.99830368  ML energy(sigma->0) =     -319.99830368

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.60981071 E(eV): -.31999830E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      378  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.78763   -11.46627   -11.36149     1.27406    -0.63540    -0.25553
  in kB     -25.46438   -22.83311   -22.62447     2.53707    -1.26529    -0.50885
  external pressure =      -23.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.64 kB
  Total+kin.   -25.464     -22.833     -22.624       2.537      -1.265      -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)
 -----------------------------------------------------------------------------------
      2.12839      0.23807      6.55192         0.032515      0.069424      0.119780
     -3.72287      2.58306      9.59892        -0.222426     -0.133362     -0.177076
      1.38567     -1.95877      4.82357         0.075652      0.161674      0.039316
      0.34600     -1.91163      5.17030         0.022200      0.045178      0.020617
      1.45152     -2.34810      3.80770        -0.000319      0.032884      0.011029
      1.99656     -2.54568      5.51199         0.024401      0.033177      0.000748
     -5.02704     -1.76799      9.71397         0.001444     -0.019521     -0.015936
     -4.20238     -3.38119      7.78927        -0.001358     -0.007656     -0.009723
     -3.33304     -0.87554      7.86716         0.010493     -0.020375     -0.009938
     -1.74240      0.11176      9.79085         0.043990     -0.060014     -0.004012
     -1.74624      1.34006      2.42694        -0.007695     -0.011887      0.012024
     -1.70508      1.10699      7.33465         0.020195     -0.038905     -0.022478
     -1.04770      1.90133      4.89522        -0.047413      0.029310     -0.000912
     -0.77629      3.52084      6.96752         0.027185      0.002307      0.003254
     -0.73550     -1.33897      7.78223         0.010073     -0.018285     -0.022385
     -0.52708     -1.04740     11.90274        -0.000197     -0.013468      0.017907
     -4.59193      1.84572      9.66201        -0.270386     -0.191467      0.040398
      0.71855     -3.49933      7.71458        -0.012182     -0.016722      0.043488
      0.84434      5.57305      6.65918         0.003929     -0.004516     -0.006570
      0.76950      1.09493      3.10836        -0.017335      0.004241      0.030684
      0.88196     -1.86466      9.83292        -0.001512      0.009344      0.008687
      0.88010      1.42123      6.66048        -0.006063      0.010399     -0.048393
      1.48306     -4.92398      9.80824         0.053159      0.001212      0.014297
      1.92813     -1.14626      7.54062         0.000528      0.012092      0.034538
      1.94007     -0.56991      4.84043         0.109447      0.147721      0.004163
     -2.09322      1.04449     12.23880        -0.002384     -0.029848      0.024016
     -5.85347     -1.33095      7.23914         0.000486     -0.006627     -0.006354
     -1.74279      5.96410      7.14825         0.016506      0.051370     -0.060200
      3.38515      1.18125      3.44357         0.031906      0.000756      0.087593
      3.69461      0.89396      6.58329         0.023122      0.003312     -0.023863
      4.53853      3.38872      6.98959        -0.008219     -0.004546     -0.001212
     -4.60333     -1.84033      8.14526         0.003511     -0.013721     -0.025072
     -1.87192     -0.25510      8.20003         0.019408     -0.045697     -0.013723
     -1.86576     -0.30657     11.36249         0.013486     -0.019983      0.006851
     -0.65677      5.02439      6.37653         0.021307     -0.010107     -0.037150
     -0.61223      1.96342      6.47075        -0.019259      0.002167     -0.022012
     -0.57766      1.97271      3.34449        -0.035829      0.008284      0.015606
      0.72609     -1.94221      8.22498        -0.008207     -0.027028      0.020968
      0.75505     -1.94288     11.43819        -0.007309     -0.008094      0.007184
      0.88691     -4.99947      8.31007         0.037396     -0.020877      0.049017
      2.09321      0.23792      3.35437         0.039551      0.089146     -0.096033
      4.93144      1.88048      6.46246         0.026204      0.008712     -0.009117
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -319.99937485 eV

  ML energy  without entropy=     -319.99937485  ML energy(sigma->0) =     -319.99937485

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.61176284 E(eV): -.31999937E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      379  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.77934   -11.46149   -11.35852     1.27641    -0.63683    -0.25447
  in kB     -25.44787   -22.82360   -22.61855     2.54175    -1.26813    -0.50673
  external pressure =      -23.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.63 kB
  Total+kin.   -25.448     -22.823     -22.618       2.542      -1.268      -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)
 -----------------------------------------------------------------------------------
      2.12844      0.23818      6.55210         0.032445      0.069209      0.118506
     -3.72361      2.58262      9.59833        -0.222345     -0.132250     -0.176498
      1.38592     -1.95823      4.82370         0.074533      0.159623      0.039127
      0.34630     -1.91103      5.17058         0.021942      0.044811      0.020599
      1.45152     -2.34766      3.80785        -0.000555      0.032543      0.010926
      1.99689     -2.54524      5.51200         0.024058      0.032631      0.000711
     -5.02703     -1.76804      9.71393         0.001477     -0.019577     -0.015852
     -4.20238     -3.38121      7.78924        -0.001422     -0.007651     -0.009876
     -3.33302     -0.87559      7.86714         0.010401     -0.020144     -0.009809
     -1.74229      0.11161      9.79084         0.043777     -0.059667     -0.004018
     -1.74626      1.34003      2.42697        -0.007600     -0.011876      0.012099
     -1.70503      1.10689      7.33459         0.019968     -0.038582     -0.022228
     -1.04782      1.90140      4.89522        -0.047337      0.029281     -0.000915
     -0.77622      3.52085      6.96753         0.026838      0.002424      0.003228
     -0.73548     -1.33901      7.78217         0.009993     -0.018436     -0.022441
     -0.52708     -1.04743     11.90279        -0.000207     -0.013464      0.018034
     -4.59260      1.84524      9.66211        -0.269198     -0.190975      0.040383
      0.71852     -3.49938      7.71469        -0.011732     -0.016504      0.042946
      0.84435      5.57304      6.65916         0.003973     -0.004667     -0.006651
      0.76946      1.09494      3.10844        -0.017064      0.004360      0.030034
      0.88196     -1.86464      9.83294        -0.001659      0.009292      0.008685
      0.88008      1.42126      6.66035        -0.005994      0.010562     -0.047767
      1.48319     -4.92398      9.80827         0.053246      0.001283      0.014243
      1.92813     -1.14623      7.54070         0.000467      0.012362      0.034329
      1.94034     -0.56954      4.84044         0.108896      0.145808      0.004252
     -2.09323      1.04442     12.23886        -0.002241     -0.029585      0.023628
     -5.85347     -1.33097      7.23913         0.000550     -0.006579     -0.006378
     -1.74275      5.96423      7.14810         0.016576      0.051478     -0.059591
      3.38523      1.18125      3.44379         0.031745      0.001425      0.086163
      3.69466      0.89397      6.58322         0.023144      0.003381     -0.023082
      4.53851      3.38871      6.98958        -0.008075     -0.004516     -0.001179
     -4.60333     -1.84035      8.14522         0.003579     -0.013737     -0.024998
     -1.87189     -0.25517      8.20001         0.019502     -0.045621     -0.013715
     -1.86574     -0.30659     11.36249         0.013461     -0.020070      0.006773
     -0.65674      5.02437      6.37648         0.020849     -0.009635     -0.036734
     -0.61226      1.96342      6.47072        -0.019264      0.002333     -0.021818
     -0.57771      1.97272      3.34451        -0.035460      0.008206      0.015527
      0.72608     -1.94225      8.22501        -0.007861     -0.026739      0.020835
      0.75504     -1.94289     11.43820        -0.007263     -0.008033      0.007322
      0.88696     -4.99950      8.31014         0.037879     -0.020435      0.048634
      2.09327      0.23805      3.35424         0.039580      0.089004     -0.094534
      4.93148      1.88049      6.46245         0.026399      0.008727     -0.008899
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.00044291 eV

  ML energy  without entropy=     -320.00044291  ML energy(sigma->0) =     -320.00044291

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.61371939 E(eV): -.32000044E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      380  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.77111   -11.45680   -11.35568     1.27878    -0.63823    -0.25338
  in kB     -25.43148   -22.81426   -22.61289     2.54647    -1.27093    -0.50457
  external pressure =      -23.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.62 kB
  Total+kin.   -25.431     -22.814     -22.613       2.547      -1.271      -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)
 -----------------------------------------------------------------------------------
      2.12849      0.23828      6.55228         0.032372      0.068990      0.117240
     -3.72435      2.58217      9.59774        -0.222256     -0.131152     -0.175916
      1.38618     -1.95768      4.82383         0.073421      0.157596      0.038934
      0.34659     -1.91042      5.17086         0.021685      0.044447      0.020580
      1.45152     -2.34722      3.80800        -0.000790      0.032205      0.010824
      1.99722     -2.54479      5.51201         0.023716      0.032090      0.000673
     -5.02703     -1.76809      9.71389         0.001510     -0.019629     -0.015767
     -4.20238     -3.38123      7.78922        -0.001484     -0.007644     -0.010028
     -3.33299     -0.87564      7.86711         0.010308     -0.019913     -0.009679
     -1.74218      0.11146      9.79083         0.043563     -0.059319     -0.004024
     -1.74628      1.34000      2.42700        -0.007504     -0.011868      0.012172
     -1.70498      1.10679      7.33453         0.019744     -0.038259     -0.021977
     -1.04794      1.90148      4.89521        -0.047252      0.029248     -0.000916
     -0.77615      3.52085      6.96754         0.026488      0.002541      0.003203
     -0.73545     -1.33906      7.78211         0.009911     -0.018584     -0.022495
     -0.52708     -1.04747     11.90283        -0.000217     -0.013460      0.018159
     -4.59328      1.84476      9.66222        -0.268011     -0.190487      0.040370
      0.71849     -3.49942      7.71480        -0.011276     -0.016285      0.042404
      0.84436      5.57302      6.65914         0.004015     -0.004815     -0.006732
      0.76941      1.09495      3.10852        -0.016791      0.004475      0.029400
      0.88195     -1.86462      9.83296        -0.001807      0.009240      0.008682
      0.88007      1.42129      6.66023        -0.005927      0.010721     -0.047149
      1.48333     -4.92397      9.80831         0.053324      0.001351      0.014187
      1.92813     -1.14620      7.54079         0.000407      0.012630      0.034120
      1.94062     -0.56917      4.84045         0.108343      0.143905      0.004336
     -2.09324      1.04434     12.23892        -0.002097     -0.029321      0.023240
     -5.85347     -1.33099      7.23911         0.000614     -0.006532     -0.006401
     -1.74271      5.96436      7.14795         0.016647      0.051578     -0.058981
      3.38531      1.18125      3.44401         0.031582      0.002088      0.084747
      3.69472      0.89398      6.58316         0.023163      0.003450     -0.022310
      4.53849      3.38870      6.98958        -0.007931     -0.004487     -0.001146
     -4.60332     -1.84037      8.14519         0.003647     -0.013749     -0.024920
     -1.87186     -0.25523      8.19999         0.019592     -0.045540     -0.013707
     -1.86572     -0.30662     11.36250         0.013435     -0.020156      0.006692
     -0.65671      5.02436      6.37642         0.020396     -0.009166     -0.036319
     -0.61229      1.96343      6.47068        -0.019268      0.002502     -0.021621
     -0.57776      1.97273      3.34453        -0.035089      0.008129      0.015449
      0.72607     -1.94229      8.22504        -0.007520     -0.026447      0.020700
      0.75503     -1.94290     11.43821        -0.007216     -0.007969      0.007457
      0.88702     -4.99953      8.31021         0.038355     -0.019993      0.048245
      2.09333      0.23817      3.35410         0.039607      0.088849     -0.093044
      4.93152      1.88050      6.46243         0.026591      0.008740     -0.008683
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.00150787 eV

  ML energy  without entropy=     -320.00150787  ML energy(sigma->0) =     -320.00150787

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.61568036 E(eV): -.32000151E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      381  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.76294   -11.45221   -11.35297     1.28117    -0.63962    -0.25228
  in kB     -25.41521   -22.80511   -22.60749     2.55123    -1.27369    -0.50237
  external pressure =      -23.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.61 kB
  Total+kin.   -25.415     -22.805     -22.607       2.551      -1.274      -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)
 -----------------------------------------------------------------------------------
      2.12854      0.23838      6.55246         0.032295      0.068766      0.115980
     -3.72511      2.58172      9.59714        -0.222160     -0.130066     -0.175332
      1.38643     -1.95715      4.82397         0.072314      0.155593      0.038737
      0.34689     -1.90982      5.17114         0.021430      0.044085      0.020558
      1.45151     -2.34678      3.80815        -0.001024      0.031870      0.010722
      1.99754     -2.54435      5.51202         0.023375      0.031556      0.000634
     -5.02703     -1.76814      9.71385         0.001541     -0.019679     -0.015681
     -4.20239     -3.38125      7.78919        -0.001544     -0.007636     -0.010179
     -3.33296     -0.87569      7.86709         0.010214     -0.019681     -0.009549
     -1.74207      0.11131      9.79082         0.043348     -0.058970     -0.004030
     -1.74630      1.33997      2.42703        -0.007407     -0.011861      0.012243
     -1.70493      1.10669      7.33448         0.019523     -0.037936     -0.021726
     -1.04806      1.90155      4.89521        -0.047157      0.029212     -0.000917
     -0.77608      3.52086      6.96755         0.026135      0.002658      0.003177
     -0.73543     -1.33910      7.78206         0.009829     -0.018729     -0.022546
     -0.52708     -1.04750     11.90288        -0.000227     -0.013455      0.018283
     -4.59397      1.84427      9.66232        -0.266826     -0.190004      0.040357
      0.71846     -3.49946      7.71491        -0.010816     -0.016064      0.041865
      0.84437      5.57301      6.65913         0.004057     -0.004961     -0.006811
      0.76937      1.09496      3.10860        -0.016518      0.004587      0.028782
      0.88195     -1.86459      9.83298        -0.001955      0.009187      0.008677
      0.88005      1.42131      6.66011        -0.005860      0.010877     -0.046539
      1.48346     -4.92397      9.80834         0.053392      0.001416      0.014131
      1.92814     -1.14617      7.54088         0.000348      0.012896      0.033912
      1.94090     -0.56880      4.84046         0.107787      0.142012      0.004416
     -2.09324      1.04427     12.23898        -0.001954     -0.029058      0.022853
     -5.85346     -1.33100      7.23910         0.000678     -0.006484     -0.006424
     -1.74267      5.96449      7.14780         0.016719      0.051670     -0.058372
      3.38539      1.18125      3.44423         0.031417      0.002745      0.083346
      3.69478      0.89399      6.58311         0.023178      0.003518     -0.021550
      4.53847      3.38868      6.98958        -0.007785     -0.004457     -0.001113
     -4.60332     -1.84039      8.14515         0.003715     -0.013759     -0.024839
     -1.87183     -0.25530      8.19997         0.019680     -0.045456     -0.013697
     -1.86570     -0.30665     11.36251         0.013409     -0.020240      0.006610
     -0.65668      5.02434      6.37637         0.019947     -0.008702     -0.035907
     -0.61231      1.96343      6.47065        -0.019271      0.002674     -0.021421
     -0.57781      1.97275      3.34455        -0.034716      0.008053      0.015371
      0.72605     -1.94233      8.22507        -0.007181     -0.026153      0.020562
      0.75502     -1.94291     11.43822        -0.007168     -0.007905      0.007589
      0.88707     -4.99956      8.31028         0.038825     -0.019551      0.047852
      2.09338      0.23830      3.35396         0.039633      0.088681     -0.091562
      4.93156      1.88052      6.46242         0.026779      0.008750     -0.008466
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.00256976 eV

  ML energy  without entropy=     -320.00256976  ML energy(sigma->0) =     -320.00256976

      MLFF:  cpu time      0.0100: real time      0.0168
     LOOP+:  cpu time      0.0100: real time      0.0168

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.61764577 E(eV): -.32000257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      382  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.75484   -11.44770   -11.35038     1.28359    -0.64099    -0.25115
  in kB     -25.39907   -22.79613   -22.60234     2.55604    -1.27641    -0.50013
  external pressure =      -23.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.60 kB
  Total+kin.   -25.399     -22.796     -22.602       2.556      -1.276      -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)
 -----------------------------------------------------------------------------------
      2.12859      0.23849      6.55263         0.032215      0.068538      0.114729
     -3.72586      2.58127      9.59654        -0.222055     -0.128993     -0.174744
      1.38668     -1.95661      4.82410         0.071215      0.153615      0.038536
      0.34719     -1.90921      5.17142         0.021176      0.043725      0.020535
      1.45150     -2.34634      3.80830        -0.001257      0.031537      0.010620
      1.99787     -2.54391      5.51203         0.023037      0.031027      0.000594
     -5.02702     -1.76819      9.71380         0.001571     -0.019726     -0.015594
     -4.20239     -3.38127      7.78917        -0.001603     -0.007627     -0.010329
     -3.33294     -0.87574      7.86706         0.010121     -0.019449     -0.009417
     -1.74195      0.11116      9.79081         0.043133     -0.058620     -0.004036
     -1.74632      1.33994      2.42706        -0.007308     -0.011855      0.012313
     -1.70488      1.10659      7.33442         0.019304     -0.037612     -0.021474
     -1.04818      1.90163      4.89521        -0.047053      0.029173     -0.000916
     -0.77601      3.52087      6.96756         0.025779      0.002774      0.003152
     -0.73540     -1.33915      7.78200         0.009747     -0.018871     -0.022594
     -0.52708     -1.04753     11.90292        -0.000238     -0.013450      0.018405
     -4.59466      1.84378      9.66242        -0.265642     -0.189525      0.040346
      0.71843     -3.49950      7.71502        -0.010350     -0.015842      0.041326
      0.84438      5.57300      6.65911         0.004098     -0.005104     -0.006890
      0.76933      1.09498      3.10867        -0.016245      0.004697      0.028181
      0.88195     -1.86457      9.83301        -0.002104      0.009134      0.008671
      0.88004      1.42134      6.65999        -0.005794      0.011030     -0.045939
      1.48360     -4.92397      9.80838         0.053451      0.001478      0.014073
      1.92814     -1.14613      7.54097         0.000289      0.013160      0.033704
      1.94117     -0.56843      4.84047         0.107230      0.140130      0.004491
     -2.09325      1.04419     12.23904        -0.001812     -0.028795      0.022466
     -5.85346     -1.33102      7.23908         0.000742     -0.006436     -0.006446
     -1.74263      5.96462      7.14765         0.016791      0.051754     -0.057763
      3.38547      1.18126      3.44445         0.031249      0.003395      0.081958
      3.69484      0.89400      6.58305         0.023189      0.003586     -0.020799
      4.53845      3.38867      6.98957        -0.007638     -0.004427     -0.001079
     -4.60331     -1.84041      8.14512         0.003782     -0.013767     -0.024754
     -1.87180     -0.25537      8.19995         0.019766     -0.045368     -0.013686
     -1.86568     -0.30668     11.36252         0.013383     -0.020322      0.006527
     -0.65665      5.02433      6.37632         0.019503     -0.008242     -0.035496
     -0.61234      1.96343      6.47062        -0.019273      0.002847     -0.021217
     -0.57786      1.97276      3.34458        -0.034341      0.007977      0.015293
      0.72604     -1.94237      8.22510        -0.006846     -0.025857      0.020422
      0.75501     -1.94293     11.43823        -0.007120     -0.007839      0.007717
      0.88713     -4.99959      8.31035         0.039287     -0.019109      0.047454
      2.09344      0.23843      3.35383         0.039658      0.088500     -0.090090
      4.93160      1.88053      6.46241         0.026964      0.008758     -0.008251
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.00362860 eV

  ML energy  without entropy=     -320.00362860  ML energy(sigma->0) =     -320.00362860

      MLFF:  cpu time      0.0108: real time      0.0120
     LOOP+:  cpu time      0.0108: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.61961563 E(eV): -.32000363E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      383  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.74680   -11.44329   -11.34793     1.28603    -0.64234    -0.25001
  in kB     -25.38306   -22.78735   -22.59745     2.56090    -1.27910    -0.49785
  external pressure =      -23.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.59 kB
  Total+kin.   -25.383     -22.787     -22.597       2.561      -1.279      -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)
 -----------------------------------------------------------------------------------
      2.12864      0.23859      6.55281         0.032130      0.068305      0.113484
     -3.72663      2.58083      9.59594        -0.221943     -0.127932     -0.174153
      1.38693     -1.95607      4.82423         0.070121      0.151659      0.038331
      0.34748     -1.90860      5.17170         0.020923      0.043368      0.020510
      1.45148     -2.34590      3.80844        -0.001489      0.031207      0.010518
      1.99819     -2.54348      5.51203         0.022699      0.030505      0.000553
     -5.02702     -1.76824      9.71376         0.001599     -0.019771     -0.015506
     -4.20240     -3.38129      7.78914        -0.001661     -0.007617     -0.010477
     -3.33291     -0.87579      7.86704         0.010028     -0.019216     -0.009284
     -1.74184      0.11100      9.79080         0.042918     -0.058269     -0.004041
     -1.74634      1.33991      2.42709        -0.007207     -0.011850      0.012381
     -1.70483      1.10650      7.33437         0.019089     -0.037289     -0.021222
     -1.04830      1.90170      4.89521        -0.046940      0.029131     -0.000915
     -0.77595      3.52087      6.96756         0.025422      0.002891      0.003127
     -0.73538     -1.33920      7.78194         0.009663     -0.019010     -0.022640
     -0.52708     -1.04757     11.90297        -0.000249     -0.013444      0.018526
     -4.59535      1.84329      9.66253        -0.264459     -0.189051      0.040337
      0.71840     -3.49954      7.71512        -0.009878     -0.015617      0.040790
      0.84439      5.57299      6.65909         0.004137     -0.005245     -0.006967
      0.76928      1.09499      3.10874        -0.015972      0.004803      0.027595
      0.88194     -1.86455      9.83303        -0.002253      0.009081      0.008663
      0.88002      1.42137      6.65987        -0.005728      0.011180     -0.045347
      1.48374     -4.92396      9.80842         0.053501      0.001536      0.014014
      1.92814     -1.14610      7.54105         0.000230      0.013422      0.033496
      1.94145     -0.56806      4.84048         0.106671      0.138259      0.004562
     -2.09325      1.04412     12.23910        -0.001670     -0.028532      0.022080
     -5.85346     -1.33104      7.23906         0.000806     -0.006388     -0.006468
     -1.74258      5.96475      7.14750         0.016865      0.051831     -0.057155
      3.38555      1.18127      3.44466         0.031080      0.004039      0.080585
      3.69490      0.89401      6.58299         0.023196      0.003653     -0.020059
      4.53843      3.38866      6.98957        -0.007489     -0.004397     -0.001046
     -4.60331     -1.84043      8.14508         0.003848     -0.013772     -0.024666
     -1.87177     -0.25543      8.19993         0.019848     -0.045276     -0.013673
     -1.86566     -0.30671     11.36253         0.013356     -0.020403      0.006441
     -0.65662      5.02432      6.37626         0.019063     -0.007788     -0.035088
     -0.61237      1.96344      6.47059        -0.019274      0.003022     -0.021012
     -0.57791      1.97277      3.34460        -0.033963      0.007903      0.015216
      0.72603     -1.94241      8.22513        -0.006515     -0.025558      0.020279
      0.75500     -1.94294     11.43824        -0.007071     -0.007772      0.007843
      0.88719     -4.99962      8.31042         0.039743     -0.018668      0.047051
      2.09350      0.23856      3.35369         0.039682      0.088307     -0.088627
      4.93163      1.88054      6.46239         0.027145      0.008764     -0.008036
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.00468440 eV

  ML energy  without entropy=     -320.00468440  ML energy(sigma->0) =     -320.00468440

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.62158993 E(eV): -.32000468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      384  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.73883   -11.43897   -11.34560     1.28849    -0.64367    -0.24884
  in kB     -25.36719   -22.77874   -22.59282     2.56580    -1.28176    -0.49553
  external pressure =      -23.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.58 kB
  Total+kin.   -25.367     -22.779     -22.593       2.566      -1.282      -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)
 -----------------------------------------------------------------------------------
      2.12869      0.23870      6.55299         0.032043      0.068069      0.112246
     -3.72740      2.58038      9.59533        -0.221823     -0.126885     -0.173560
      1.38717     -1.95554      4.82437         0.069033      0.149727      0.038121
      0.34778     -1.90799      5.17199         0.020672      0.043013      0.020483
      1.45147     -2.34546      3.80859        -0.001720      0.030880      0.010416
      1.99851     -2.54305      5.51204         0.022363      0.029988      0.000510
     -5.02701     -1.76829      9.71372         0.001626     -0.019813     -0.015416
     -4.20240     -3.38131      7.78911        -0.001718     -0.007605     -0.010624
     -3.33288     -0.87584      7.86701         0.009934     -0.018984     -0.009151
     -1.74173      0.11085      9.79079         0.042702     -0.057917     -0.004047
     -1.74636      1.33987      2.42712        -0.007105     -0.011847      0.012447
     -1.70478      1.10640      7.33431         0.018876     -0.036965     -0.020969
     -1.04842      1.90178      4.89520        -0.046818      0.029085     -0.000912
     -0.77588      3.52088      6.96757         0.025061      0.003006      0.003102
     -0.73535     -1.33925      7.78188         0.009579     -0.019147     -0.022684
     -0.52708     -1.04760     11.90302        -0.000260     -0.013437      0.018644
     -4.59604      1.84280      9.66263        -0.263277     -0.188582      0.040328
      0.71837     -3.49958      7.71523        -0.009402     -0.015391      0.040254
      0.84440      5.57297      6.65907         0.004176     -0.005383     -0.007044
      0.76924      1.09500      3.10882        -0.015699      0.004906      0.027026
      0.88194     -1.86452      9.83305        -0.002403      0.009027      0.008654
      0.88001      1.42140      6.65975        -0.005663      0.011326     -0.044764
      1.48388     -4.92396      9.80845         0.053541      0.001592      0.013954
      1.92814     -1.14607      7.54114         0.000173      0.013682      0.033289
      1.94173     -0.56770      4.84049         0.106110      0.136399      0.004629
     -2.09326      1.04404     12.23915        -0.001529     -0.028269      0.021694
     -5.85346     -1.33105      7.23905         0.000871     -0.006340     -0.006490
     -1.74254      5.96489      7.14735         0.016939      0.051900     -0.056547
      3.38563      1.18128      3.44487         0.030909      0.004676      0.079227
      3.69496      0.89402      6.58294         0.023199      0.003721     -0.019329
      4.53841      3.38865      6.98957        -0.007340     -0.004366     -0.001012
     -4.60330     -1.84045      8.14504         0.003913     -0.013774     -0.024574
     -1.87174     -0.25550      8.19991         0.019928     -0.045180     -0.013659
     -1.86564     -0.30674     11.36254         0.013328     -0.020482      0.006354
     -0.65659      5.02431      6.37621         0.018628     -0.007338     -0.034682
     -0.61240      1.96344      6.47056        -0.019273      0.003199     -0.020803
     -0.57797      1.97278      3.34462        -0.033584      0.007830      0.015140
      0.72602     -1.94244      8.22516        -0.006188     -0.025258      0.020135
      0.75499     -1.94295     11.43826        -0.007021     -0.007704      0.007966
      0.88724     -4.99965      8.31049         0.040191     -0.018226      0.046643
      2.09356      0.23870      3.35356         0.039705      0.088102     -0.087174
      4.93167      1.88056      6.46238         0.027323      0.008768     -0.007822
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.00573720 eV

  ML energy  without entropy=     -320.00573720  ML energy(sigma->0) =     -320.00573720

      MLFF:  cpu time      0.0110: real time      0.0119
     LOOP+:  cpu time      0.0110: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.62356869 E(eV): -.32000574E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      385  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.73092   -11.43474   -11.34340     1.29097    -0.64498    -0.24766
  in kB     -25.35144   -22.77033   -22.58845     2.57074    -1.28438    -0.49317
  external pressure =      -23.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.57 kB
  Total+kin.   -25.351     -22.770     -22.588       2.571      -1.284      -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)
 -----------------------------------------------------------------------------------
      2.12874      0.23881      6.55317         0.031952      0.067828      0.111016
     -3.72818      2.57993      9.59472        -0.221696     -0.125850     -0.172964
      1.38742     -1.95501      4.82450         0.067952      0.147817      0.037908
      0.34807     -1.90738      5.17227         0.020421      0.042660      0.020454
      1.45144     -2.34502      3.80874        -0.001950      0.030556      0.010315
      1.99883     -2.54262      5.51205         0.022029      0.029478      0.000467
     -5.02701     -1.76834      9.71368         0.001651     -0.019852     -0.015326
     -4.20240     -3.38133      7.78909        -0.001773     -0.007592     -0.010769
     -3.33286     -0.87589      7.86699         0.009840     -0.018751     -0.009017
     -1.74162      0.11070      9.79078         0.042486     -0.057564     -0.004053
     -1.74638      1.33984      2.42716        -0.007002     -0.011846      0.012511
     -1.70473      1.10630      7.33425         0.018667     -0.036642     -0.020716
     -1.04855      1.90186      4.89520        -0.046687      0.029036     -0.000908
     -0.77581      3.52089      6.96758         0.024699      0.003122      0.003077
     -0.73533     -1.33930      7.78182         0.009494     -0.019280     -0.022725
     -0.52708     -1.04764     11.90307        -0.000272     -0.013430      0.018761
     -4.59673      1.84230      9.66274        -0.262096     -0.188117      0.040321
      0.71835     -3.49963      7.71534        -0.008921     -0.015164      0.039721
      0.84441      5.57296      6.65906         0.004213     -0.005519     -0.007120
      0.76920      1.09501      3.10889        -0.015426      0.005005      0.026472
      0.88193     -1.86450      9.83307        -0.002553      0.008973      0.008643
      0.87999      1.42143      6.65963        -0.005599      0.011468     -0.044190
      1.48402     -4.92395      9.80849         0.053572      0.001644      0.013892
      1.92814     -1.14603      7.54123         0.000116      0.013940      0.033083
      1.94201     -0.56733      4.84050         0.105547      0.134551      0.004692
     -2.09326      1.04397     12.23921        -0.001388     -0.028007      0.021309
     -5.85346     -1.33107      7.23903         0.000935     -0.006292     -0.006511
     -1.74249      5.96503      7.14720         0.017014      0.051961     -0.055940
      3.38571      1.18129      3.44509         0.030736      0.005307      0.077883
      3.69502      0.89403      6.58289         0.023199      0.003788     -0.018609
      4.53839      3.38864      6.98957        -0.007190     -0.004336     -0.000979
     -4.60329     -1.84047      8.14501         0.003978     -0.013774     -0.024478
     -1.87171     -0.25557      8.19989         0.020005     -0.045080     -0.013644
     -1.86562     -0.30677     11.36255         0.013300     -0.020560      0.006265
     -0.65656      5.02429      6.37616         0.018199     -0.006893     -0.034279
     -0.61243      1.96345      6.47053        -0.019271      0.003378     -0.020592
     -0.57802      1.97279      3.34465        -0.033202      0.007757      0.015064
      0.72601     -1.94248      8.22519        -0.005864     -0.024955      0.019988
      0.75497     -1.94296     11.43827        -0.006971     -0.007635      0.008085
      0.88730     -4.99968      8.31056         0.040631     -0.017786      0.046231
      2.09362      0.23883      3.35343         0.039727      0.087886     -0.085730
      4.93172      1.88057      6.46237         0.027498      0.008768     -0.007608
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.00678699 eV

  ML energy  without entropy=     -320.00678699  ML energy(sigma->0) =     -320.00678699

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.62555190 E(eV): -.32000679E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      386  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.72308   -11.43061   -11.34134     1.29347    -0.64628    -0.24645
  in kB     -25.33584   -22.76209   -22.58433     2.57572    -1.28696    -0.49076
  external pressure =      -23.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.56 kB
  Total+kin.   -25.336     -22.762     -22.584       2.576      -1.287      -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)
 -----------------------------------------------------------------------------------
      2.12879      0.23891      6.55334         0.031857      0.067584      0.109793
     -3.72897      2.57948      9.59410        -0.221561     -0.124827     -0.172365
      1.38766     -1.95448      4.82464         0.066876      0.145930      0.037691
      0.34836     -1.90677      5.17256         0.020172      0.042310      0.020423
      1.45142     -2.34458      3.80889        -0.002179      0.030234      0.010214
      1.99914     -2.54219      5.51206         0.021697      0.028973      0.000423
     -5.02701     -1.76840      9.71364         0.001675     -0.019888     -0.015235
     -4.20241     -3.38135      7.78906        -0.001827     -0.007578     -0.010912
     -3.33283     -0.87594      7.86696         0.009746     -0.018518     -0.008882
     -1.74150      0.11054      9.79077         0.042269     -0.057210     -0.004058
     -1.74640      1.33981      2.42719        -0.006897     -0.011845      0.012573
     -1.70468      1.10620      7.33420         0.018460     -0.036318     -0.020463
     -1.04867      1.90193      4.89520        -0.046548      0.028984     -0.000904
     -0.77575      3.52090      6.96759         0.024334      0.003237      0.003053
     -0.73530     -1.33935      7.78176         0.009409     -0.019410     -0.022763
     -0.52708     -1.04768     11.90312        -0.000283     -0.013422      0.018876
     -4.59743      1.84180      9.66285        -0.260916     -0.187656      0.040315
      0.71832     -3.49967      7.71545        -0.008434     -0.014935      0.039189
      0.84442      5.57295      6.65904         0.004249     -0.005652     -0.007194
      0.76916      1.09503      3.10896        -0.015153      0.005102      0.025934
      0.88192     -1.86447      9.83310        -0.002704      0.008919      0.008631
      0.87998      1.42146      6.65951        -0.005535      0.011608     -0.043624
      1.48416     -4.92395      9.80853         0.053594      0.001693      0.013830
      1.92814     -1.14599      7.54132         0.000060      0.014195      0.032877
      1.94230     -0.56697      4.84052         0.104983      0.132715      0.004751
     -2.09327      1.04389     12.23927        -0.001248     -0.027745      0.020924
     -5.85345     -1.33109      7.23901         0.000999     -0.006244     -0.006532
     -1.74245      5.96516      7.14705         0.017089      0.052014     -0.055334
      3.38580      1.18130      3.44530         0.030561      0.005931      0.076554
      3.69508      0.89404      6.58284         0.023194      0.003854     -0.017900
      4.53837      3.38863      6.98956        -0.007038     -0.004305     -0.000945
     -4.60329     -1.84049      8.14497         0.004042     -0.013772     -0.024380
     -1.87168     -0.25564      8.19987         0.020079     -0.044977     -0.013627
     -1.86560     -0.30680     11.36256         0.013272     -0.020635      0.006174
     -0.65653      5.02428      6.37611         0.017774     -0.006453     -0.033878
     -0.61246      1.96345      6.47049        -0.019268      0.003558     -0.020379
     -0.57807      1.97280      3.34467        -0.032819      0.007685      0.014988
      0.72600     -1.94252      8.22522        -0.005544     -0.024651      0.019838
      0.75496     -1.94297     11.43828        -0.006920     -0.007564      0.008201
      0.88737     -4.99971      8.31063         0.041064     -0.017346      0.045815
      2.09368      0.23896      3.35329         0.039749      0.087659     -0.084297
      4.93176      1.88058      6.46236         0.027668      0.008767     -0.007396
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.00783382 eV

  ML energy  without entropy=     -320.00783382  ML energy(sigma->0) =     -320.00783382

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.62753958 E(eV): -.32000783E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      387  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.71531   -11.42657   -11.33939     1.29599    -0.64756    -0.24522
  in kB     -25.32037   -22.75405   -22.58046     2.58075    -1.28951    -0.48832
  external pressure =      -23.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.55 kB
  Total+kin.   -25.320     -22.754     -22.580       2.581      -1.289      -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)
 -----------------------------------------------------------------------------------
      2.12884      0.23902      6.55352         0.031760      0.067336      0.108578
     -3.72976      2.57903      9.59349        -0.221419     -0.123816     -0.171763
      1.38791     -1.95395      4.82477         0.065807      0.144065      0.037471
      0.34865     -1.90616      5.17286         0.019924      0.041962      0.020391
      1.45139     -2.34415      3.80903        -0.002407      0.029915      0.010113
      1.99946     -2.54177      5.51206         0.021366      0.028474      0.000378
     -5.02700     -1.76845      9.71360         0.001697     -0.019921     -0.015143
     -4.20241     -3.38137      7.78903        -0.001880     -0.007563     -0.011055
     -3.33281     -0.87599      7.86694         0.009652     -0.018285     -0.008746
     -1.74139      0.11039      9.79076         0.042052     -0.056855     -0.004063
     -1.74642      1.33978      2.42722        -0.006790     -0.011845      0.012633
     -1.70463      1.10610      7.33414         0.018256     -0.035995     -0.020209
     -1.04880      1.90201      4.89520        -0.046399      0.028929     -0.000898
     -0.77568      3.52090      6.96760         0.023968      0.003352      0.003029
     -0.73527     -1.33940      7.78170         0.009323     -0.019537     -0.022799
     -0.52708     -1.04771     11.90317        -0.000295     -0.013414      0.018988
     -4.59814      1.84129      9.66295        -0.259738     -0.187200      0.040310
      0.71830     -3.49971      7.71555        -0.007943     -0.014705      0.038659
      0.84443      5.57293      6.65902         0.004285     -0.005783     -0.007267
      0.76912      1.09504      3.10903        -0.014880      0.005195      0.025412
      0.88192     -1.86445      9.83312        -0.002855      0.008865      0.008617
      0.87996      1.42149      6.65939        -0.005473      0.011744     -0.043067
      1.48430     -4.92395      9.80857         0.053607      0.001738      0.013766
      1.92814     -1.14596      7.54141         0.000005      0.014448      0.032671
      1.94258     -0.56661      4.84053         0.104418      0.130892      0.004807
     -2.09327      1.04382     12.23933        -0.001109     -0.027483      0.020540
     -5.85345     -1.33110      7.23899         0.001064     -0.006195     -0.006553
     -1.74240      5.96530      7.14690         0.017165      0.052060     -0.054729
      3.38588      1.18131      3.44551         0.030384      0.006548      0.075239
      3.69514      0.89405      6.58279         0.023187      0.003920     -0.017202
      4.53835      3.38862      6.98956        -0.006885     -0.004275     -0.000911
     -4.60328     -1.84052      8.14493         0.004105     -0.013767     -0.024278
     -1.87165     -0.25571      8.19985         0.020151     -0.044869     -0.013610
     -1.86558     -0.30683     11.36257         0.013243     -0.020709      0.006083
     -0.65650      5.02427      6.37605         0.017354     -0.006018     -0.033480
     -0.61249      1.96346      6.47046        -0.019263      0.003739     -0.020163
     -0.57812      1.97282      3.34469        -0.032434      0.007615      0.014913
      0.72599     -1.94256      8.22525        -0.005227     -0.024344      0.019687
      0.75495     -1.94298     11.43829        -0.006868     -0.007493      0.008314
      0.88743     -4.99973      8.31070         0.041489     -0.016907      0.045395
      2.09374      0.23910      3.35316         0.039770      0.087421     -0.082874
      4.93180      1.88060      6.46235         0.027835      0.008763     -0.007185
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.00887768 eV

  ML energy  without entropy=     -320.00887768  ML energy(sigma->0) =     -320.00887768

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.62953171 E(eV): -.32000888E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      388  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.70761   -11.42262   -11.33758     1.29853    -0.64882    -0.24398
  in kB     -25.30503   -22.74619   -22.57685     2.58581    -1.29202    -0.48584
  external pressure =      -23.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.54 kB
  Total+kin.   -25.305     -22.746     -22.577       2.586      -1.292      -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)
 -----------------------------------------------------------------------------------
      2.12889      0.23913      6.55370         0.031658      0.067085      0.107370
     -3.73056      2.57858      9.59287        -0.221269     -0.122818     -0.171159
      1.38815     -1.95342      4.82491         0.064743      0.142221      0.037247
      0.34894     -1.90555      5.17315         0.019676      0.041616      0.020356
      1.45136     -2.34371      3.80918        -0.002633      0.029599      0.010012
      1.99977     -2.54136      5.51207         0.021036      0.027981      0.000332
     -5.02700     -1.76850      9.71356         0.001718     -0.019952     -0.015050
     -4.20242     -3.38139      7.78900        -0.001931     -0.007547     -0.011195
     -3.33278     -0.87604      7.86692         0.009558     -0.018052     -0.008609
     -1.74127      0.11023      9.79074         0.041834     -0.056500     -0.004069
     -1.74643      1.33975      2.42726        -0.006682     -0.011847      0.012691
     -1.70458      1.10600      7.33409         0.018055     -0.035672     -0.019955
     -1.04892      1.90209      4.89520        -0.046242      0.028871     -0.000891
     -0.77561      3.52091      6.96761         0.023599      0.003466      0.003005
     -0.73525     -1.33945      7.78164         0.009236     -0.019661     -0.022833
     -0.52708     -1.04775     11.90322        -0.000308     -0.013405      0.019099
     -4.59884      1.84078      9.66306        -0.258560     -0.186748      0.040306
      0.71828     -3.49975      7.71566        -0.007448     -0.014473      0.038131
      0.84444      5.57292      6.65900         0.004319     -0.005911     -0.007340
      0.76908      1.09505      3.10910        -0.014607      0.005286      0.024906
      0.88191     -1.86443      9.83314        -0.003007      0.008810      0.008602
      0.87995      1.42152      6.65928        -0.005411      0.011877     -0.042519
      1.48445     -4.92394      9.80860         0.053611      0.001781      0.013701
      1.92814     -1.14592      7.54150        -0.000049      0.014699      0.032466
      1.94286     -0.56625      4.84054         0.103851      0.129082      0.004860
     -2.09327      1.04374     12.23938        -0.000971     -0.027222      0.020157
     -5.85345     -1.33112      7.23898         0.001128     -0.006147     -0.006573
     -1.74236      5.96544      7.14675         0.017241      0.052098     -0.054125
      3.38596      1.18133      3.44571         0.030207      0.007158      0.073939
      3.69521      0.89406      6.58274         0.023175      0.003987     -0.016514
      4.53834      3.38860      6.98956        -0.006731     -0.004244     -0.000877
     -4.60328     -1.84054      8.14489         0.004167     -0.013760     -0.024173
     -1.87162     -0.25577      8.19983         0.020219     -0.044758     -0.013591
     -1.86556     -0.30687     11.36258         0.013214     -0.020781      0.005989
     -0.65648      5.02426      6.37600         0.016939     -0.005589     -0.033084
     -0.61252      1.96346      6.47043        -0.019257      0.003922     -0.019945
     -0.57817      1.97283      3.34471        -0.032047      0.007544      0.014839
      0.72599     -1.94260      8.22528        -0.004915     -0.024036      0.019534
      0.75494     -1.94300     11.43830        -0.006816     -0.007421      0.008425
      0.88749     -4.99976      8.31077         0.041907     -0.016470      0.044970
      2.09380      0.23923      3.35303         0.039790      0.087172     -0.081462
      4.93184      1.88061      6.46234         0.027998      0.008756     -0.006975
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.00991862 eV

  ML energy  without entropy=     -320.00991862  ML energy(sigma->0) =     -320.00991862

      MLFF:  cpu time      0.0098: real time      0.0162
     LOOP+:  cpu time      0.0098: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.63152832 E(eV): -.32000992E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      389  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.69999   -11.41877   -11.33589     1.30110    -0.65007    -0.24272
  in kB     -25.28985   -22.73852   -22.57349     2.59091    -1.29450    -0.48333
  external pressure =      -23.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.53 kB
  Total+kin.   -25.290     -22.738     -22.573       2.591      -1.294      -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)
 -----------------------------------------------------------------------------------
      2.12894      0.23924      6.55387         0.031554      0.066831      0.106170
     -3.73137      2.57813      9.59224        -0.221112     -0.121832     -0.170553
      1.38839     -1.95290      4.82504         0.063686      0.140399      0.037019
      0.34923     -1.90494      5.17345         0.019430      0.041272      0.020320
      1.45132     -2.34328      3.80933        -0.002859      0.029285      0.009911
      2.00008     -2.54094      5.51207         0.020708      0.027494      0.000286
     -5.02699     -1.76856      9.71352         0.001738     -0.019980     -0.014956
     -4.20242     -3.38141      7.78897        -0.001981     -0.007529     -0.011334
     -3.33275     -0.87609      7.86689         0.009464     -0.017819     -0.008472
     -1.74116      0.11008      9.79073         0.041617     -0.056144     -0.004074
     -1.74645      1.33972      2.42729        -0.006573     -0.011849      0.012748
     -1.70453      1.10591      7.33403         0.017858     -0.035349     -0.019701
     -1.04905      1.90217      4.89519        -0.046077      0.028810     -0.000884
     -0.77555      3.52092      6.96761         0.023228      0.003580      0.002982
     -0.73522     -1.33951      7.78158         0.009148     -0.019782     -0.022864
     -0.52708     -1.04778     11.90327        -0.000320     -0.013396      0.019207
     -4.59955      1.84027      9.66317        -0.257383     -0.186301      0.040304
      0.71825     -3.49979      7.71576        -0.006947     -0.014241      0.037605
      0.84446      5.57290      6.65898         0.004353     -0.006037     -0.007411
      0.76904      1.09507      3.10917        -0.014334      0.005373      0.024416
      0.88190     -1.86440      9.83317        -0.003159      0.008756      0.008585
      0.87993      1.42155      6.65916        -0.005349      0.012006     -0.041979
      1.48459     -4.92394      9.80864         0.053606      0.001820      0.013634
      1.92814     -1.14588      7.54158        -0.000103      0.014947      0.032262
      1.94315     -0.56589      4.84055         0.103284      0.127285      0.004909
     -2.09328      1.04367     12.23944        -0.000833     -0.026961      0.019775
     -5.85345     -1.33114      7.23896         0.001193     -0.006099     -0.006593
     -1.74231      5.96559      7.14660         0.017317      0.052129     -0.053522
      3.38604      1.18135      3.44592         0.030028      0.007762      0.072654
      3.69527      0.89407      6.58269         0.023160      0.004052     -0.015836
      4.53832      3.38859      6.98956        -0.006576     -0.004213     -0.000843
     -4.60327     -1.84056      8.14486         0.004228     -0.013750     -0.024065
     -1.87159     -0.25584      8.19981         0.020285     -0.044643     -0.013570
     -1.86554     -0.30690     11.36259         0.013185     -0.020851      0.005895
     -0.65645      5.02425      6.37595         0.016529     -0.005164     -0.032691
     -0.61255      1.96347      6.47040        -0.019249      0.004106     -0.019725
     -0.57822      1.97284      3.34474        -0.031658      0.007475      0.014765
      0.72598     -1.94263      8.22531        -0.004606     -0.023726      0.019379
      0.75493     -1.94301     11.43832        -0.006763     -0.007348      0.008532
      0.88756     -4.99979      8.31084         0.042316     -0.016034      0.044542
      2.09386      0.23937      3.35290         0.039811      0.086914     -0.080060
      4.93189      1.88062      6.46232         0.028158      0.008747     -0.006766
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.01095663 eV

  ML energy  without entropy=     -320.01095663  ML energy(sigma->0) =     -320.01095663

      MLFF:  cpu time      0.0100: real time      0.0134
     LOOP+:  cpu time      0.0100: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.63352940 E(eV): -.32001096E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      390  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.69243   -11.41501   -11.33433     1.30368    -0.65130    -0.24143
  in kB     -25.27480   -22.73104   -22.57038     2.59605    -1.29694    -0.48077
  external pressure =      -23.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.53 kB
  Total+kin.   -25.275     -22.731     -22.570       2.596      -1.297      -0.481
  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)
 -----------------------------------------------------------------------------------
      2.12899      0.23935      6.55405         0.031447      0.066574      0.104977
     -3.73218      2.57768      9.59161        -0.220947     -0.120857     -0.169945
      1.38862     -1.95238      4.82518         0.062634      0.138599      0.036788
      0.34952     -1.90433      5.17375         0.019185      0.040931      0.020282
      1.45128     -2.34284      3.80948        -0.003083      0.028975      0.009810
      2.00039     -2.54053      5.51208         0.020382      0.027012      0.000238
     -5.02699     -1.76861      9.71348         0.001756     -0.020004     -0.014862
     -4.20243     -3.38143      7.78894        -0.002029     -0.007510     -0.011471
     -3.33273     -0.87614      7.86687         0.009370     -0.017586     -0.008334
     -1.74104      0.10992      9.79072         0.041399     -0.055787     -0.004079
     -1.74647      1.33968      2.42733        -0.006463     -0.011852      0.012802
     -1.70448      1.10581      7.33398         0.017663     -0.035026     -0.019447
     -1.04918      1.90225      4.89519        -0.045904      0.028747     -0.000876
     -0.77548      3.52093      6.96762         0.022855      0.003693      0.002959
     -0.73520     -1.33956      7.78151         0.009060     -0.019900     -0.022892
     -0.52708     -1.04782     11.90332        -0.000332     -0.013386      0.019314
     -4.60027      1.83976      9.66328        -0.256206     -0.185857      0.040303
      0.71823     -3.49983      7.71587        -0.006443     -0.014007      0.037081
      0.84447      5.57288      6.65896         0.004386     -0.006160     -0.007482
      0.76900      1.09508      3.10924        -0.014062      0.005457      0.023941
      0.88189     -1.86438      9.83319        -0.003311      0.008701      0.008567
      0.87992      1.42158      6.65904        -0.005289      0.012132     -0.041448
      1.48474     -4.92393      9.80868         0.053591      0.001856      0.013567
      1.92814     -1.14584      7.54167        -0.000155      0.015193      0.032058
      1.94343     -0.56554      4.84057         0.102715      0.125501      0.004956
     -2.09328      1.04359     12.23949        -0.000697     -0.026700      0.019394
     -5.85344     -1.33116      7.23894         0.001257     -0.006050     -0.006613
     -1.74226      5.96573      7.14645         0.017392      0.052152     -0.052920
      3.38613      1.18137      3.44612         0.029847      0.008359      0.071384
      3.69533      0.89408      6.58265         0.023142      0.004118     -0.015170
      4.53830      3.38858      6.98955        -0.006420     -0.004182     -0.000809
     -4.60326     -1.84058      8.14482         0.004288     -0.013738     -0.023954
     -1.87156     -0.25591      8.19978         0.020348     -0.044524     -0.013549
     -1.86552     -0.30693     11.36260         0.013155     -0.020919      0.005799
     -0.65642      5.02424      6.37590         0.016125     -0.004745     -0.032301
     -0.61258      1.96347      6.47037        -0.019240      0.004291     -0.019503
     -0.57827      1.97285      3.34476        -0.031267      0.007407      0.014692
      0.72597     -1.94267      8.22534        -0.004301     -0.023414      0.019223
      0.75492     -1.94302     11.43833        -0.006709     -0.007274      0.008635
      0.88762     -4.99981      8.31091         0.042717     -0.015599      0.044110
      2.09393      0.23950      3.35278         0.039830      0.086646     -0.078670
      4.93193      1.88064      6.46231         0.028314      0.008736     -0.006559
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.01199175 eV

  ML energy  without entropy=     -320.01199175  ML energy(sigma->0) =     -320.01199175

      MLFF:  cpu time      0.0119: real time      0.0121
     LOOP+:  cpu time      0.0119: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.63553496 E(eV): -.32001199E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      391  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.68495   -11.41135   -11.33290     1.30627    -0.65251    -0.24013
  in kB     -25.25990   -22.72375   -22.56753     2.60122    -1.29936    -0.47818
  external pressure =      -23.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.52 kB
  Total+kin.   -25.260     -22.724     -22.567       2.601      -1.299      -0.478
  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)
 -----------------------------------------------------------------------------------
      2.12905      0.23946      6.55422         0.031336      0.066314      0.103792
     -3.73300      2.57723      9.59098        -0.220775     -0.119895     -0.169334
      1.38886     -1.95186      4.82532         0.061587      0.136820      0.036554
      0.34981     -1.90372      5.17405         0.018941      0.040592      0.020242
      1.45124     -2.34241      3.80962        -0.003306      0.028667      0.009710
      2.00070     -2.54012      5.51208         0.020058      0.026536      0.000190
     -5.02698     -1.76867      9.71344         0.001772     -0.020026     -0.014766
     -4.20244     -3.38145      7.78891        -0.002076     -0.007490     -0.011606
     -3.33270     -0.87619      7.86685         0.009275     -0.017352     -0.008195
     -1.74093      0.10977      9.79071         0.041181     -0.055430     -0.004083
     -1.74649      1.33965      2.42736        -0.006351     -0.011857      0.012855
     -1.70443      1.10571      7.33392         0.017471     -0.034703     -0.019192
     -1.04930      1.90233      4.89519        -0.045722      0.028680     -0.000866
     -0.77542      3.52094      6.96763         0.022481      0.003805      0.002937
     -0.73517     -1.33962      7.78145         0.008972     -0.020015     -0.022919
     -0.52708     -1.04786     11.90338        -0.000345     -0.013375      0.019418
     -4.60098      1.83924      9.66340        -0.255031     -0.185418      0.040304
      0.71821     -3.49987      7.71597        -0.005934     -0.013772      0.036558
      0.84448      5.57287      6.65894         0.004417     -0.006280     -0.007551
      0.76896      1.09510      3.10931        -0.013791      0.005538      0.023482
      0.88188     -1.86435      9.83321        -0.003464      0.008646      0.008548
      0.87990      1.42162      6.65893        -0.005229      0.012255     -0.040925
      1.48489     -4.92393      9.80872         0.053568      0.001890      0.013498
      1.92814     -1.14580      7.54176        -0.000207      0.015436      0.031855
      1.94372     -0.56519      4.84058         0.102145      0.123731      0.004999
     -2.09328      1.04352     12.23955        -0.000562     -0.026440      0.019014
     -5.85344     -1.33117      7.23892         0.001321     -0.006002     -0.006632
     -1.74221      5.96587      7.14630         0.017468      0.052167     -0.052319
      3.38621      1.18139      3.44632         0.029666      0.008949      0.070128
      3.69540      0.89409      6.58260         0.023120      0.004183     -0.014513
      4.53828      3.38857      6.98955        -0.006263     -0.004151     -0.000775
     -4.60326     -1.84060      8.14478         0.004347     -0.013724     -0.023840
     -1.87153     -0.25599      8.19976         0.020408     -0.044401     -0.013526
     -1.86550     -0.30696     11.36261         0.013125     -0.020985      0.005702
     -0.65640      5.02424      6.37585         0.015726     -0.004332     -0.031914
     -0.61261      1.96348      6.47034        -0.019229      0.004477     -0.019280
     -0.57832      1.97286      3.34478        -0.030875      0.007339      0.014619
      0.72596     -1.94271      8.22537        -0.004000     -0.023101      0.019065
      0.75491     -1.94303     11.43834        -0.006655     -0.007199      0.008736
      0.88769     -4.99984      8.31098         0.043110     -0.015165      0.043675
      2.09399      0.23964      3.35265         0.039850      0.086369     -0.077290
      4.93197      1.88065      6.46230         0.028466      0.008722     -0.006353
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.01302398 eV

  ML energy  without entropy=     -320.01302398  ML energy(sigma->0) =     -320.01302398

      MLFF:  cpu time      0.0103: real time      0.0313
     LOOP+:  cpu time      0.0103: real time      0.0313

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.63754500 E(eV): -.32001302E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      392  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.67754   -11.40779   -11.33159     1.30889    -0.65370    -0.23881
  in kB     -25.24514   -22.71666   -22.56492     2.60643    -1.30173    -0.47555
  external pressure =      -23.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.51 kB
  Total+kin.   -25.245     -22.716     -22.565       2.607      -1.302      -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)
 -----------------------------------------------------------------------------------
      2.12910      0.23957      6.55440         0.031223      0.066050      0.102614
     -3.73382      2.57678      9.59035        -0.220596     -0.118944     -0.168721
      1.38909     -1.95134      4.82545         0.060547      0.135061      0.036316
      0.35010     -1.90311      5.17435         0.018699      0.040255      0.020201
      1.45120     -2.34197      3.80977        -0.003528      0.028362      0.009609
      2.00100     -2.53972      5.51209         0.019735      0.026065      0.000141
     -5.02698     -1.76872      9.71339         0.001787     -0.020046     -0.014670
     -4.20244     -3.38147      7.78887        -0.002122     -0.007469     -0.011739
     -3.33267     -0.87624      7.86682         0.009180     -0.017119     -0.008056
     -1.74081      0.10961      9.79070         0.040963     -0.055072     -0.004088
     -1.74651      1.33962      2.42740        -0.006237     -0.011862      0.012905
     -1.70438      1.10561      7.33387         0.017282     -0.034380     -0.018937
     -1.04943      1.90241      4.89519        -0.045532      0.028611     -0.000856
     -0.77536      3.52095      6.96764         0.022105      0.003917      0.002915
     -0.73515     -1.33967      7.78139         0.008882     -0.020127     -0.022943
     -0.52708     -1.04790     11.90343        -0.000358     -0.013364      0.019520
     -4.60170      1.83872      9.66351        -0.253856     -0.184983      0.040306
      0.71820     -3.49991      7.71608        -0.005420     -0.013537      0.036038
      0.84449      5.57285      6.65892         0.004448     -0.006398     -0.007619
      0.76892      1.09511      3.10938        -0.013519      0.005615      0.023039
      0.88187     -1.86433      9.83324        -0.003617      0.008591      0.008528
      0.87989      1.42165      6.65881        -0.005169      0.012375     -0.040411
      1.48504     -4.92392      9.80875         0.053536      0.001920      0.013428
      1.92814     -1.14575      7.54185        -0.000258      0.015677      0.031653
      1.94401     -0.56483      4.84059         0.101575      0.121975      0.005040
     -2.09328      1.04344     12.23960        -0.000427     -0.026181      0.018635
     -5.85344     -1.33119      7.23890         0.001386     -0.005953     -0.006651
     -1.74217      5.96602      7.14615         0.017544      0.052175     -0.051720
      3.38629      1.18141      3.44652         0.029483      0.009531      0.068887
      3.69546      0.89410      6.58256         0.023094      0.004248     -0.013868
      4.53826      3.38856      6.98955        -0.006104     -0.004120     -0.000741
     -4.60325     -1.84062      8.14474         0.004405     -0.013707     -0.023723
     -1.87150     -0.25606      8.19974         0.020465     -0.044275     -0.013503
     -1.86548     -0.30700     11.36262         0.013095     -0.021049      0.005604
     -0.65637      5.02423      6.37579         0.015332     -0.003924     -0.031530
     -0.61264      1.96349      6.47031        -0.019216      0.004664     -0.019054
     -0.57837      1.97288      3.34481        -0.030481      0.007272      0.014547
      0.72596     -1.94275      8.22540        -0.003703     -0.022786      0.018905
      0.75490     -1.94304     11.43836        -0.006600     -0.007124      0.008834
      0.88776     -4.99986      8.31105         0.043494     -0.014734      0.043236
      2.09405      0.23978      3.35252         0.039870      0.086082     -0.075922
      4.93202      1.88066      6.46229         0.028615      0.008706     -0.006148
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.01405335 eV

  ML energy  without entropy=     -320.01405335  ML energy(sigma->0) =     -320.01405335

      MLFF:  cpu time      0.0100: real time      0.0207
     LOOP+:  cpu time      0.0100: real time      0.0207

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.63955952 E(eV): -.32001405E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      393  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.67020   -11.40432   -11.33041     1.31152    -0.65488    -0.23747
  in kB     -25.23053   -22.70975   -22.56257     2.61167    -1.30408    -0.47288
  external pressure =      -23.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.50 kB
  Total+kin.   -25.230     -22.710     -22.562       2.612      -1.304      -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)
 -----------------------------------------------------------------------------------
      2.12915      0.23968      6.55457         0.031106      0.065785      0.101444
     -3.73466      2.57633      9.58971        -0.220410     -0.118004     -0.168106
      1.38932     -1.95083      4.82559         0.059512      0.133323      0.036076
      0.35038     -1.90249      5.17466         0.018457      0.039921      0.020157
      1.45115     -2.34154      3.80992        -0.003749      0.028060      0.009509
      2.00130     -2.53932      5.51209         0.019414      0.025601      0.000091
     -5.02697     -1.76878      9.71335         0.001800     -0.020062     -0.014574
     -4.20245     -3.38149      7.78884        -0.002167     -0.007447     -0.011870
     -3.33265     -0.87629      7.86680         0.009086     -0.016886     -0.007916
     -1.74070      0.10945      9.79069         0.040746     -0.054714     -0.004092
     -1.74653      1.33958      2.42743        -0.006122     -0.011867      0.012954
     -1.70433      1.10551      7.33381         0.017096     -0.034058     -0.018683
     -1.04956      1.90249      4.89518        -0.045335      0.028539     -0.000845
     -0.77529      3.52096      6.96765         0.021728      0.004027      0.002894
     -0.73512     -1.33973      7.78132         0.008792     -0.020236     -0.022964
     -0.52709     -1.04793     11.90349        -0.000371     -0.013353      0.019619
     -4.60242      1.83819      9.66362        -0.252682     -0.184552      0.040309
      0.71818     -3.49995      7.71618        -0.004903     -0.013301      0.035520
      0.84450      5.57283      6.65890         0.004478     -0.006514     -0.007687
      0.76888      1.09513      3.10944        -0.013249      0.005690      0.022610
      0.88186     -1.86430      9.83326        -0.003771      0.008536      0.008506
      0.87987      1.42169      6.65869        -0.005111      0.012492     -0.039905
      1.48519     -4.92392      9.80879         0.053495      0.001947      0.013357
      1.92814     -1.14571      7.54194        -0.000308      0.015915      0.031452
      1.94430     -0.56448      4.84061         0.101003      0.120233      0.005078
     -2.09328      1.04337     12.23966        -0.000294     -0.025922      0.018257
     -5.85343     -1.33121      7.23888         0.001450     -0.005904     -0.006670
     -1.74212      5.96617      7.14600         0.017620      0.052176     -0.051122
      3.38638      1.18144      3.44672         0.029300      0.010107      0.067662
      3.69553      0.89411      6.58252         0.023065      0.004312     -0.013233
      4.53824      3.38854      6.98955        -0.005944     -0.004090     -0.000707
     -4.60324     -1.84065      8.14470         0.004462     -0.013688     -0.023604
     -1.87146     -0.25613      8.19972         0.020520     -0.044144     -0.013478
     -1.86546     -0.30703     11.36263         0.013065     -0.021111      0.005505
     -0.65635      5.02422      6.37574         0.014944     -0.003522     -0.031149
     -0.61267      1.96349      6.47028        -0.019202      0.004852     -0.018827
     -0.57842      1.97289      3.34483        -0.030086      0.007205      0.014476
      0.72595     -1.94278      8.22543        -0.003410     -0.022470      0.018744
      0.75489     -1.94305     11.43837        -0.006544     -0.007048      0.008929
      0.88783     -4.99989      8.31112         0.043870     -0.014304      0.042795
      2.09412      0.23992      3.35240         0.039889      0.085787     -0.074566
      4.93207      1.88068      6.46228         0.028760      0.008687     -0.005945
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.01507988 eV

  ML energy  without entropy=     -320.01507988  ML energy(sigma->0) =     -320.01507988

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.64157852 E(eV): -.32001508E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      394  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.66294   -11.40095   -11.32935     1.31417    -0.65604    -0.23611
  in kB     -25.21608   -22.70304   -22.56046     2.61694    -1.30640    -0.47018
  external pressure =      -23.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.49 kB
  Total+kin.   -25.216     -22.703     -22.560       2.617      -1.306      -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)
 -----------------------------------------------------------------------------------
      2.12920      0.23979      6.55474         0.030987      0.065516      0.100281
     -3.73550      2.57587      9.58906        -0.220217     -0.117076     -0.167489
      1.38955     -1.95031      4.82573         0.058483      0.131606      0.035832
      0.35067     -1.90188      5.17497         0.018216      0.039589      0.020112
      1.45109     -2.34111      3.81006        -0.003968      0.027761      0.009409
      2.00161     -2.53892      5.51209         0.019094      0.025141      0.000040
     -5.02697     -1.76884      9.71331         0.001812     -0.020075     -0.014476
     -4.20245     -3.38151      7.78881        -0.002210     -0.007424     -0.011999
     -3.33262     -0.87634      7.86678         0.008991     -0.016653     -0.007775
     -1.74058      0.10930      9.79068         0.040528     -0.054356     -0.004096
     -1.74654      1.33955      2.42747        -0.006006     -0.011874      0.013000
     -1.70428      1.10542      7.33376         0.016913     -0.033736     -0.018428
     -1.04969      1.90257      4.89518        -0.045130      0.028464     -0.000833
     -0.77523      3.52097      6.96765         0.021349      0.004137      0.002874
     -0.73510     -1.33979      7.78125         0.008702     -0.020342     -0.022983
     -0.52709     -1.04797     11.90354        -0.000383     -0.013341      0.019717
     -4.60315      1.83767      9.66374        -0.251508     -0.184124      0.040314
      0.71817     -3.49998      7.71628        -0.004382     -0.013064      0.035004
      0.84452      5.57281      6.65887         0.004508     -0.006627     -0.007753
      0.76884      1.09514      3.10951        -0.012979      0.005761      0.022197
      0.88185     -1.86428      9.83329        -0.003925      0.008481      0.008483
      0.87986      1.42172      6.65858        -0.005053      0.012606     -0.039407
      1.48535     -4.92391      9.80883         0.053445      0.001971      0.013285
      1.92814     -1.14566      7.54203        -0.000357      0.016150      0.031251
      1.94459     -0.56414      4.84062         0.100431      0.118505      0.005113
     -2.09328      1.04329     12.23971        -0.000163     -0.025663      0.017880
     -5.85343     -1.33122      7.23887         0.001513     -0.005855     -0.006689
     -1.74207      5.96632      7.14586         0.017695      0.052169     -0.050526
      3.38646      1.18147      3.44692         0.029115      0.010676      0.066451
      3.69560      0.89413      6.58248         0.023033      0.004377     -0.012609
      4.53823      3.38853      6.98954        -0.005783     -0.004059     -0.000672
     -4.60323     -1.84067      8.14466         0.004518     -0.013667     -0.023482
     -1.87143     -0.25620      8.19970         0.020572     -0.044010     -0.013451
     -1.86544     -0.30707     11.36264         0.013034     -0.021171      0.005404
     -0.65632      5.02422      6.37569         0.014561     -0.003125     -0.030771
     -0.61270      1.96350      6.47024        -0.019185      0.005040     -0.018599
     -0.57847      1.97290      3.34486        -0.029690      0.007140      0.014405
      0.72594     -1.94282      8.22547        -0.003120     -0.022153      0.018581
      0.75488     -1.94307     11.43839        -0.006487     -0.006971      0.009020
      0.88790     -4.99991      8.31119         0.044238     -0.013876      0.042350
      2.09418      0.24006      3.35228         0.039908      0.085483     -0.073221
      4.93211      1.88069      6.46227         0.028901      0.008666     -0.005743
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.01610359 eV

  ML energy  without entropy=     -320.01610359  ML energy(sigma->0) =     -320.01610359

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.64360202 E(eV): -.32001610E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      395  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.65576   -11.39768   -11.32842     1.31683    -0.65719    -0.23474
  in kB     -25.20177   -22.69653   -22.55860     2.62224    -1.30868    -0.46744
  external pressure =      -23.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.49 kB
  Total+kin.   -25.202     -22.696     -22.558       2.622      -1.309      -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)
 -----------------------------------------------------------------------------------
      2.12926      0.23991      6.55492         0.030864      0.065246      0.099127
     -3.73634      2.57542      9.58842        -0.220017     -0.116158     -0.166870
      1.38978     -1.94980      4.82587         0.057459      0.129908      0.035586
      0.35095     -1.90127      5.17528         0.017976      0.039259      0.020065
      1.45103     -2.34068      3.81021        -0.004186      0.027465      0.009309
      2.00190     -2.53853      5.51209         0.018777      0.024687     -0.000011
     -5.02696     -1.76890      9.71327         0.001823     -0.020086     -0.014378
     -4.20246     -3.38153      7.78877        -0.002252     -0.007399     -0.012127
     -3.33259     -0.87639      7.86675         0.008896     -0.016420     -0.007634
     -1.74046      0.10914      9.79066         0.040310     -0.053997     -0.004100
     -1.74656      1.33952      2.42751        -0.005889     -0.011881      0.013045
     -1.70423      1.10532      7.33371         0.016733     -0.033415     -0.018173
     -1.04982      1.90265      4.89518        -0.044918      0.028387     -0.000821
     -0.77517      3.52099      6.96766         0.020969      0.004247      0.002854
     -0.73507     -1.33985      7.78119         0.008610     -0.020444     -0.023000
     -0.52709     -1.04801     11.90360        -0.000396     -0.013328      0.019812
     -4.60387      1.83713      9.66385        -0.250335     -0.183701      0.040320
      0.71815     -3.50002      7.71639        -0.003857     -0.012826      0.034490
      0.84453      5.57279      6.65885         0.004536     -0.006737     -0.007818
      0.76880      1.09516      3.10957        -0.012710      0.005830      0.021799
      0.88184     -1.86426      9.83331        -0.004079      0.008426      0.008459
      0.87985      1.42176      6.65846        -0.004995      0.012716     -0.038918
      1.48550     -4.92390      9.80887         0.053387      0.001992      0.013212
      1.92814     -1.14562      7.54212        -0.000405      0.016383      0.031051
      1.94488     -0.56379      4.84064         0.099858      0.116792      0.005146
     -2.09329      1.04322     12.23976        -0.000032     -0.025406      0.017505
     -5.85342     -1.33124      7.23885         0.001577     -0.005806     -0.006707
     -1.74201      5.96647      7.14571         0.017770      0.052155     -0.049932
      3.38655      1.18150      3.44711         0.028930      0.011237      0.065255
      3.69566      0.89414      6.58244         0.022997      0.004441     -0.011995
      4.53821      3.38852      6.98954        -0.005621     -0.004028     -0.000638
     -4.60323     -1.84069      8.14463         0.004573     -0.013643     -0.023357
     -1.87140     -0.25627      8.19968         0.020620     -0.043873     -0.013424
     -1.86542     -0.30710     11.36265         0.013004     -0.021228      0.005303
     -0.65630      5.02421      6.37564         0.014184     -0.002734     -0.030396
     -0.61273      1.96351      6.47021        -0.019167      0.005228     -0.018369
     -0.57852      1.97291      3.34488        -0.029292      0.007075      0.014335
      0.72594     -1.94286      8.22550        -0.002835     -0.021834      0.018417
      0.75487     -1.94308     11.43840        -0.006430     -0.006894      0.009109
      0.88797     -4.99993      8.31126         0.044597     -0.013450      0.041902
      2.09425      0.24020      3.35215         0.039928      0.085171     -0.071888
      4.93216      1.88071      6.46226         0.029038      0.008642     -0.005543
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.01712448 eV

  ML energy  without entropy=     -320.01712448  ML energy(sigma->0) =     -320.01712448

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.64562999 E(eV): -.32001712E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      396  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.64865   -11.39451   -11.32760     1.31951    -0.65832    -0.23335
  in kB     -25.18761   -22.69021   -22.55698     2.62757    -1.31093    -0.46467
  external pressure =      -23.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.48 kB
  Total+kin.   -25.187     -22.690     -22.557       2.628      -1.311      -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)
 -----------------------------------------------------------------------------------
      2.12931      0.24002      6.55509         0.030739      0.064972      0.097980
     -3.73719      2.57497      9.58777        -0.219809     -0.115252     -0.166250
      1.39001     -1.94929      4.82601         0.056442      0.128231      0.035336
      0.35123     -1.90066      5.17559         0.017737      0.038932      0.020016
      1.45097     -2.34025      3.81035        -0.004402      0.027171      0.009209
      2.00220     -2.53814      5.51209         0.018461      0.024239     -0.000063
     -5.02696     -1.76895      9.71323         0.001832     -0.020093     -0.014280
     -4.20247     -3.38156      7.78874        -0.002292     -0.007374     -0.012252
     -3.33257     -0.87644      7.86673         0.008801     -0.016187     -0.007492
     -1.74034      0.10898      9.79065         0.040092     -0.053638     -0.004104
     -1.74658      1.33948      2.42755        -0.005771     -0.011888      0.013087
     -1.70418      1.10522      7.33365         0.016556     -0.033093     -0.017919
     -1.04995      1.90274      4.89518        -0.044698      0.028308     -0.000807
     -0.77510      3.52100      6.96767         0.020587      0.004355      0.002835
     -0.73505     -1.33991      7.78112         0.008519     -0.020544     -0.023014
     -0.52709     -1.04805     11.90366        -0.000410     -0.013315      0.019904
     -4.60461      1.83660      9.66397        -0.249162     -0.183281      0.040328
      0.71814     -3.50006      7.71649        -0.003328     -0.012587      0.033978
      0.84454      5.57278      6.65883         0.004564     -0.006845     -0.007882
      0.76876      1.09518      3.10964        -0.012441      0.005895      0.021415
      0.88183     -1.86423      9.83334        -0.004233      0.008371      0.008433
      0.87983      1.42179      6.65835        -0.004939      0.012824     -0.038437
      1.48566     -4.92390      9.80891         0.053319      0.002011      0.013137
      1.92813     -1.14557      7.54222        -0.000452      0.016613      0.030851
      1.94517     -0.56345      4.84065         0.099284      0.115093      0.005177
     -2.09329      1.04314     12.23981         0.000097     -0.025149      0.017131
     -5.85342     -1.33126      7.23883         0.001641     -0.005757     -0.006724
     -1.74196      5.96662      7.14556         0.017844      0.052133     -0.049339
      3.38663      1.18153      3.44730         0.028744      0.011792      0.064074
      3.69573      0.89415      6.58240         0.022959      0.004505     -0.011392
      4.53819      3.38851      6.98954        -0.005458     -0.003997     -0.000603
     -4.60322     -1.84071      8.14459         0.004627     -0.013618     -0.023230
     -1.87136     -0.25635      8.19965         0.020666     -0.043731     -0.013396
     -1.86539     -0.30714     11.36266         0.012974     -0.021284      0.005202
     -0.65627      5.02420      6.37559         0.013813     -0.002349     -0.030024
     -0.61276      1.96352      6.47018        -0.019147      0.005417     -0.018138
     -0.57857      1.97292      3.34490        -0.028893      0.007010      0.014266
      0.72593     -1.94290      8.22553        -0.002554     -0.021514      0.018252
      0.75486     -1.94309     11.43842        -0.006373     -0.006817      0.009194
      0.88804     -4.99996      8.31133         0.044947     -0.013026      0.041452
      2.09431      0.24034      3.35203         0.039947      0.084851     -0.070567
      4.93221      1.88072      6.46225         0.029171      0.008616     -0.005345
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.01814258 eV

  ML energy  without entropy=     -320.01814258  ML energy(sigma->0) =     -320.01814258

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.64766247 E(eV): -.32001814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      397  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.64161   -11.39143   -11.32692     1.32220    -0.65943    -0.23194
  in kB     -25.17361   -22.68409   -22.55561     2.63294    -1.31315    -0.46186
  external pressure =      -23.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.47 kB
  Total+kin.   -25.173     -22.684     -22.555       2.633      -1.313      -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)
 -----------------------------------------------------------------------------------
      2.12936      0.24013      6.55526         0.030611      0.064697      0.096840
     -3.73805      2.57451      9.58712        -0.219595     -0.114357     -0.165628
      1.39023     -1.94879      4.82615         0.055429      0.126574      0.035084
      0.35151     -1.90004      5.17590         0.017499      0.038606      0.019966
      1.45091     -2.33982      3.81050        -0.004617      0.026880      0.009109
      2.00249     -2.53776      5.51209         0.018146      0.023796     -0.000115
     -5.02695     -1.76901      9.71318         0.001839     -0.020098     -0.014181
     -4.20247     -3.38158      7.78870        -0.002331     -0.007347     -0.012374
     -3.33254     -0.87649      7.86671         0.008706     -0.015954     -0.007350
     -1.74023      0.10882      9.79064         0.039875     -0.053278     -0.004107
     -1.74660      1.33945      2.42758        -0.005651     -0.011896      0.013127
     -1.70414      1.10512      7.33360         0.016382     -0.032773     -0.017664
     -1.05009      1.90282      4.89517        -0.044471      0.028226     -0.000793
     -0.77504      3.52101      6.96768         0.020205      0.004462      0.002816
     -0.73502     -1.33997      7.78105         0.008426     -0.020641     -0.023026
     -0.52709     -1.04809     11.90372        -0.000423     -0.013302      0.019994
     -4.60534      1.83606      9.66409        -0.247990     -0.182865      0.040337
      0.71813     -3.50010      7.71659        -0.002796     -0.012349      0.033469
      0.84456      5.57276      6.65881         0.004591     -0.006951     -0.007945
      0.76873      1.09519      3.10970        -0.012173      0.005958      0.021047
      0.88182     -1.86421      9.83336        -0.004388      0.008316      0.008407
      0.87982      1.42183      6.65823        -0.004882      0.012929     -0.037964
      1.48581     -4.92389      9.80895         0.053244      0.002026      0.013062
      1.92813     -1.14552      7.54231        -0.000499      0.016840      0.030653
      1.94546     -0.56310      4.84067         0.098710      0.113409      0.005206
     -2.09329      1.04307     12.23987         0.000224     -0.024892      0.016758
     -5.85342     -1.33127      7.23881         0.001704     -0.005708     -0.006742
     -1.74191      5.96677      7.14542         0.017918      0.052105     -0.048749
      3.38672      1.18156      3.44750         0.028558      0.012339      0.062908
      3.69580      0.89416      6.58237         0.022916      0.004568     -0.010800
      4.53818      3.38850      6.98954        -0.005293     -0.003966     -0.000569
     -4.60321     -1.84074      8.14455         0.004680     -0.013590     -0.023101
     -1.87133     -0.25642      8.19963         0.020710     -0.043586     -0.013366
     -1.86537     -0.30717     11.36266         0.012943     -0.021337      0.005099
     -0.65625      5.02420      6.37554         0.013447     -0.001970     -0.029655
     -0.61280      1.96353      6.47015        -0.019126      0.005606     -0.017906
     -0.57862      1.97293      3.34493        -0.028493      0.006947      0.014197
      0.72593     -1.94293      8.22556        -0.002277     -0.021193      0.018086
      0.75485     -1.94310     11.43843        -0.006314     -0.006739      0.009277
      0.88812     -4.99998      8.31140         0.045289     -0.012605      0.040999
      2.09438      0.24048      3.35191         0.039966      0.084524     -0.069257
      4.93226      1.88074      6.46224         0.029301      0.008588     -0.005149
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.01915791 eV

  ML energy  without entropy=     -320.01915791  ML energy(sigma->0) =     -320.01915791

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.64969943 E(eV): -.32001916E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      398  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.63466   -11.38846   -11.32635     1.32491    -0.66053    -0.23051
  in kB     -25.15976   -22.67816   -22.55448     2.63832    -1.31533    -0.45902
  external pressure =      -23.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.46 kB
  Total+kin.   -25.159     -22.678     -22.554       2.639      -1.315      -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)
 -----------------------------------------------------------------------------------
      2.12942      0.24025      6.55543         0.030481      0.064420      0.095709
     -3.73892      2.57406      9.58646        -0.219374     -0.113472     -0.165004
      1.39045     -1.94828      4.82629         0.054423      0.124936      0.034830
      0.35179     -1.89943      5.17622         0.017263      0.038283      0.019914
      1.45084     -2.33939      3.81064        -0.004831      0.026593      0.009010
      2.00278     -2.53737      5.51209         0.017833      0.023358     -0.000168
     -5.02695     -1.76907      9.71314         0.001845     -0.020100     -0.014081
     -4.20248     -3.38160      7.78867        -0.002368     -0.007320     -0.012495
     -3.33252     -0.87653      7.86669         0.008611     -0.015721     -0.007207
     -1.74011      0.10866      9.79063         0.039657     -0.052919     -0.004110
     -1.74661      1.33941      2.42762        -0.005530     -0.011904      0.013165
     -1.70409      1.10502      7.33355         0.016211     -0.032452     -0.017409
     -1.05022      1.90290      4.89517        -0.044238      0.028142     -0.000778
     -0.77498      3.52102      6.96769         0.019821      0.004569      0.002798
     -0.73500     -1.34003      7.78099         0.008333     -0.020734     -0.023036
     -0.52709     -1.04813     11.90377        -0.000436     -0.013288      0.020082
     -4.60608      1.83552      9.66421        -0.246818     -0.182452      0.040347
      0.71812     -3.50013      7.71669        -0.002260     -0.012109      0.032962
      0.84457      5.57274      6.65878         0.004617     -0.007054     -0.008007
      0.76869      1.09521      3.10976        -0.011907      0.006017      0.020693
      0.88181     -1.86418      9.83339        -0.004543      0.008261      0.008379
      0.87980      1.42187      6.65812        -0.004827      0.013030     -0.037499
      1.48597     -4.92389      9.80899         0.053160      0.002038      0.012985
      1.92813     -1.14547      7.54240        -0.000544      0.017064      0.030455
      1.94576     -0.56276      4.84068         0.098135      0.111740      0.005232
     -2.09329      1.04299     12.23992         0.000350     -0.024637      0.016387
     -5.85341     -1.33129      7.23879         0.001767     -0.005659     -0.006759
     -1.74186      5.96693      7.14527         0.017991      0.052070     -0.048160
      3.38680      1.18160      3.44769         0.028371      0.012879      0.061756
      3.69586      0.89418      6.58234         0.022871      0.004631     -0.010218
      4.53816      3.38849      6.98954        -0.005127     -0.003935     -0.000535
     -4.60320     -1.84076      8.14451         0.004731     -0.013560     -0.022969
     -1.87129     -0.25649      8.19961         0.020750     -0.043438     -0.013335
     -1.86535     -0.30721     11.36267         0.012913     -0.021387      0.004996
     -0.65623      5.02420      6.37549         0.013086     -0.001597     -0.029289
     -0.61283      1.96354      6.47012        -0.019102      0.005796     -0.017673
     -0.57866      1.97295      3.34495        -0.028093      0.006884      0.014129
      0.72592     -1.94297      8.22559        -0.002003     -0.020871      0.017918
      0.75484     -1.94311     11.43845        -0.006255     -0.006661      0.009356
      0.88819     -5.00000      8.31147         0.045622     -0.012185      0.040543
      2.09445      0.24063      3.35179         0.039986      0.084189     -0.067960
      4.93230      1.88075      6.46224         0.029427      0.008557     -0.004954
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.02017048 eV

  ML energy  without entropy=     -320.02017048  ML energy(sigma->0) =     -320.02017048

      MLFF:  cpu time      0.0100: real time      0.0383
     LOOP+:  cpu time      0.0100: real time      0.0383

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.65174088 E(eV): -.32002017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      399  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.62778   -11.38558   -11.32590     1.32763    -0.66161    -0.22906
  in kB     -25.14606   -22.67244   -22.55360     2.64374    -1.31749    -0.45614
  external pressure =      -23.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.46 kB
  Total+kin.   -25.146     -22.672     -22.553       2.644      -1.317      -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)
 -----------------------------------------------------------------------------------
      2.12947      0.24036      6.55560         0.030348      0.064140      0.094585
     -3.73979      2.57361      9.58581        -0.219146     -0.112597     -0.164379
      1.39067     -1.94778      4.82642         0.053422      0.123318      0.034572
      0.35207     -1.89881      5.17654         0.017027      0.037963      0.019860
      1.45076     -2.33896      3.81079        -0.005043      0.026308      0.008910
      2.00307     -2.53700      5.51209         0.017522      0.022926     -0.000222
     -5.02694     -1.76913      9.71310         0.001849     -0.020099     -0.013981
     -4.20249     -3.38162      7.78863        -0.002405     -0.007291     -0.012613
     -3.33249     -0.87658      7.86666         0.008515     -0.015489     -0.007063
     -1.73999      0.10851      9.79062         0.039440     -0.052559     -0.004113
     -1.74663      1.33938      2.42766        -0.005408     -0.011913      0.013201
     -1.70404      1.10493      7.33349         0.016043     -0.032132     -0.017155
     -1.05035      1.90299      4.89517        -0.043997      0.028055     -0.000762
     -0.77492      3.52104      6.96770         0.019437      0.004674      0.002781
     -0.73497     -1.34009      7.78092         0.008240     -0.020825     -0.023043
     -0.52709     -1.04817     11.90383        -0.000449     -0.013274      0.020167
     -4.60682      1.83497      9.66433        -0.245646     -0.182044      0.040359
      0.71811     -3.50017      7.71679        -0.001722     -0.011870      0.032458
      0.84458      5.57271      6.65876         0.004643     -0.007155     -0.008069
      0.76865      1.09523      3.10983        -0.011641      0.006073      0.020354
      0.88179     -1.86416      9.83341        -0.004698      0.008207      0.008350
      0.87979      1.42191      6.65801        -0.004772      0.013129     -0.037043
      1.48613     -4.92388      9.80902         0.053068      0.002048      0.012907
      1.92813     -1.14542      7.54249        -0.000588      0.017286      0.030259
      1.94605     -0.56243      4.84070         0.097560      0.110085      0.005257
     -2.09329      1.04292     12.23997         0.000475     -0.024382      0.016018
     -5.85341     -1.33131      7.23877         0.001829     -0.005609     -0.006776
     -1.74180      5.96708      7.14513         0.018064      0.052027     -0.047573
      3.38689      1.18163      3.44787         0.028183      0.013412      0.060620
      3.69593      0.89419      6.58230         0.022823      0.004694     -0.009647
      4.53814      3.38847      6.98953        -0.004961     -0.003905     -0.000500
     -4.60320     -1.84078      8.14447         0.004782     -0.013528     -0.022835
     -1.87126     -0.25657      8.19959         0.020787     -0.043285     -0.013303
     -1.86533     -0.30724     11.36268         0.012882     -0.021435      0.004892
     -0.65620      5.02419      6.37544         0.012732     -0.001230     -0.028927
     -0.61286      1.96355      6.47009        -0.019077      0.005985     -0.017438
     -0.57871      1.97296      3.34497        -0.027691      0.006821      0.014062
      0.72592     -1.94300      8.22562        -0.001734     -0.020548      0.017749
      0.75482     -1.94312     11.43846        -0.006196     -0.006582      0.009433
      0.88827     -5.00002      8.31154         0.045946     -0.011769      0.040086
      2.09452      0.24077      3.35168         0.040005      0.083847     -0.066676
      4.93235      1.88076      6.46223         0.029550      0.008524     -0.004761
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.02118030 eV

  ML energy  without entropy=     -320.02118030  ML energy(sigma->0) =     -320.02118030

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.65378683 E(eV): -.32002118E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      400  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.62098   -11.38281   -11.32558     1.33036    -0.66268    -0.22760
  in kB     -25.13252   -22.66691   -22.55295     2.64918    -1.31962    -0.45323
  external pressure =      -23.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.45 kB
  Total+kin.   -25.132     -22.667     -22.553       2.649      -1.320      -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)
 -----------------------------------------------------------------------------------
      2.12953      0.24048      6.55578         0.030212      0.063859      0.093470
     -3.74067      2.57315      9.58514        -0.218912     -0.111733     -0.163753
      1.39089     -1.94728      4.82656         0.052427      0.121718      0.034312
      0.35235     -1.89820      5.17686         0.016792      0.037644      0.019805
      1.45068     -2.33854      3.81093        -0.005254      0.026026      0.008811
      2.00336     -2.53662      5.51209         0.017213      0.022499     -0.000276
     -5.02694     -1.76919      9.71306         0.001852     -0.020095     -0.013881
     -4.20249     -3.38164      7.78859        -0.002440     -0.007262     -0.012729
     -3.33246     -0.87663      7.86664         0.008420     -0.015256     -0.006919
     -1.73987      0.10835      9.79060         0.039223     -0.052200     -0.004116
     -1.74665      1.33934      2.42770        -0.005285     -0.011922      0.013235
     -1.70399      1.10483      7.33344         0.015878     -0.031813     -0.016901
     -1.05048      1.90307      4.89517        -0.043750      0.027967     -0.000746
     -0.77486      3.52105      6.96771         0.019052      0.004778      0.002765
     -0.73495     -1.34015      7.78085         0.008146     -0.020912     -0.023048
     -0.52709     -1.04821     11.90389        -0.000462     -0.013259      0.020249
     -4.60756      1.83442      9.66445        -0.244474     -0.181638      0.040373
      0.71810     -3.50021      7.71689        -0.001180     -0.011630      0.031956
      0.84460      5.57269      6.65873         0.004668     -0.007253     -0.008129
      0.76862      1.09525      3.10989        -0.011376      0.006127      0.020029
      0.88178     -1.86413      9.83344        -0.004853      0.008152      0.008320
      0.87977      1.42195      6.65789        -0.004717      0.013225     -0.036594
      1.48629     -4.92388      9.80906         0.052967      0.002055      0.012829
      1.92813     -1.14537      7.54258        -0.000632      0.017505      0.030063
      1.94635     -0.56209      4.84071         0.096984      0.108446      0.005279
     -2.09328      1.04285     12.24002         0.000598     -0.024128      0.015650
     -5.85340     -1.33133      7.23875         0.001892     -0.005560     -0.006793
     -1.74175      5.96724      7.14498         0.018136      0.051978     -0.046988
      3.38697      1.18167      3.44806         0.027996      0.013937      0.059498
      3.69600      0.89421      6.58227         0.022772      0.004757     -0.009087
      4.53813      3.38846      6.98953        -0.004793     -0.003874     -0.000466
     -4.60319     -1.84081      8.14443         0.004831     -0.013493     -0.022699
     -1.87122     -0.25664      8.19956         0.020822     -0.043130     -0.013269
     -1.86531     -0.30728     11.36269         0.012852     -0.021481      0.004787
     -0.65618      5.02419      6.37539         0.012383     -0.000869     -0.028568
     -0.61289      1.96356      6.47006        -0.019049      0.006174     -0.017204
     -0.57876      1.97297      3.34500        -0.027288      0.006759      0.013996
      0.72592     -1.94304      8.22565        -0.001469     -0.020225      0.017580
      0.75481     -1.94313     11.43848        -0.006136     -0.006504      0.009506
      0.88835     -5.00004      8.31161         0.046261     -0.011355      0.039626
      2.09458      0.24091      3.35156         0.040025      0.083498     -0.065403
      4.93241      1.88078      6.46222         0.029668      0.008488     -0.004570
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.02218740 eV

  ML energy  without entropy=     -320.02218740  ML energy(sigma->0) =     -320.02218740

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.65583727 E(eV): -.32002219E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      401  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.61426   -11.38013   -11.32537     1.33310    -0.66374    -0.22612
  in kB     -25.11914   -22.66159   -22.55254     2.65464    -1.32172    -0.45029
  external pressure =      -23.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.44 kB
  Total+kin.   -25.119     -22.661     -22.552       2.655      -1.322      -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)
 -----------------------------------------------------------------------------------
      2.12958      0.24059      6.55595         0.030074      0.063576      0.092362
     -3.74156      2.57270      9.58448        -0.218671     -0.110880     -0.163125
      1.39111     -1.94678      4.82670         0.051438      0.120139      0.034050
      0.35263     -1.89758      5.17718         0.016558      0.037328      0.019748
      1.45060     -2.33811      3.81108        -0.005463      0.025747      0.008712
      2.00364     -2.53625      5.51208         0.016905      0.022077     -0.000331
     -5.02693     -1.76925      9.71301         0.001854     -0.020088     -0.013780
     -4.20250     -3.38166      7.78855        -0.002473     -0.007231     -0.012843
     -3.33244     -0.87667      7.86662         0.008325     -0.015024     -0.006775
     -1.73975      0.10819      9.79059         0.039007     -0.051840     -0.004119
     -1.74666      1.33930      2.42774        -0.005161     -0.011931      0.013267
     -1.70394      1.10473      7.33339         0.015716     -0.031494     -0.016647
     -1.05062      1.90316      4.89516        -0.043496      0.027876     -0.000728
     -0.77480      3.52106      6.96771         0.018666      0.004881      0.002749
     -0.73492     -1.34021      7.78078         0.008052     -0.020997     -0.023051
     -0.52710     -1.04825     11.90396        -0.000475     -0.013243      0.020329
     -4.60831      1.83387      9.66457        -0.243303     -0.181236      0.040388
      0.71810     -3.50024      7.71699        -0.000635     -0.011390      0.031457
      0.84461      5.57267      6.65871         0.004692     -0.007349     -0.008187
      0.76858      1.09527      3.10995        -0.011112      0.006177      0.019718
      0.88177     -1.86411      9.83346        -0.005009      0.008097      0.008289
      0.87976      1.42199      6.65778        -0.004663      0.013318     -0.036153
      1.48645     -4.92387      9.80910         0.052858      0.002059      0.012749
      1.92813     -1.14532      7.54267        -0.000674      0.017721      0.029868
      1.94664     -0.56176      4.84073         0.096408      0.106822      0.005300
     -2.09328      1.04277     12.24006         0.000719     -0.023875      0.015284
     -5.85339     -1.33134      7.23873         0.001954     -0.005510     -0.006810
     -1.74170      5.96740      7.14484         0.018207      0.051921     -0.046406
      3.38706      1.18171      3.44824         0.027807      0.014455      0.058392
      3.69607      0.89422      6.58224         0.022717      0.004819     -0.008537
      4.53811      3.38845      6.98953        -0.004624     -0.003844     -0.000431
     -4.60318     -1.84083      8.14439         0.004879     -0.013457     -0.022561
     -1.87119     -0.25672      8.19954         0.020854     -0.042970     -0.013235
     -1.86528     -0.30732     11.36270         0.012822     -0.021525      0.004682
     -0.65616      5.02419      6.37534         0.012039     -0.000514     -0.028213
     -0.61293      1.96357      6.47003        -0.019020      0.006363     -0.016968
     -0.57881      1.97298      3.34502        -0.026885      0.006698      0.013930
      0.72591     -1.94308      8.22568        -0.001207     -0.019900      0.017409
      0.75480     -1.94315     11.43849        -0.006075     -0.006425      0.009577
      0.88843     -5.00006      8.31168         0.046568     -0.010943      0.039164
      2.09465      0.24106      3.35145         0.040045      0.083142     -0.064143
      4.93246      1.88079      6.46221         0.029783      0.008450     -0.004381
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.02319178 eV

  ML energy  without entropy=     -320.02319178  ML energy(sigma->0) =     -320.02319178

      MLFF:  cpu time      0.0103: real time      0.0130
     LOOP+:  cpu time      0.0103: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.65789220 E(eV): -.32002319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      402  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.60762   -11.37756   -11.32529     1.33585    -0.66477    -0.22463
  in kB     -25.10592   -22.65646   -22.55237     2.66012    -1.32378    -0.44731
  external pressure =      -23.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.44 kB
  Total+kin.   -25.106     -22.656     -22.552       2.660      -1.324      -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)
 -----------------------------------------------------------------------------------
      2.12964      0.24071      6.55612         0.029933      0.063291      0.091262
     -3.74245      2.57224      9.58381        -0.218423     -0.110036     -0.162496
      1.39132     -1.94628      4.82684         0.050454      0.118578      0.033786
      0.35290     -1.89697      5.17750         0.016325      0.037014      0.019689
      1.45052     -2.33769      3.81122        -0.005671      0.025470      0.008613
      2.00392     -2.53588      5.51208         0.016599      0.021660     -0.000386
     -5.02692     -1.76932      9.71297         0.001854     -0.020078     -0.013679
     -4.20251     -3.38169      7.78851        -0.002505     -0.007199     -0.012954
     -3.33241     -0.87672      7.86660         0.008229     -0.014793     -0.006630
     -1.73963      0.10803      9.79058         0.038791     -0.051481     -0.004121
     -1.74668      1.33927      2.42778        -0.005035     -0.011940      0.013296
     -1.70389      1.10463      7.33334         0.015556     -0.031176     -0.016393
     -1.05075      1.90324      4.89516        -0.043237      0.027783     -0.000711
     -0.77475      3.52108      6.96772         0.018279      0.004983      0.002735
     -0.73490     -1.34028      7.78071         0.007957     -0.021078     -0.023052
     -0.52710     -1.04829     11.90402        -0.000488     -0.013227      0.020407
     -4.60905      1.83331      9.66470        -0.242131     -0.180838      0.040404
      0.71809     -3.50028      7.71708        -0.000087     -0.011150      0.030960
      0.84463      5.57265      6.65869         0.004715     -0.007443     -0.008245
      0.76855      1.09529      3.11001        -0.010849      0.006225      0.019421
      0.88175     -1.86408      9.83349        -0.005164      0.008043      0.008257
      0.87974      1.42203      6.65767        -0.004610      0.013409     -0.035720
      1.48661     -4.92386      9.80914         0.052742      0.002060      0.012668
      1.92813     -1.14527      7.54276        -0.000715      0.017934      0.029673
      1.94694     -0.56142      4.84075         0.095831      0.105213      0.005319
     -2.09328      1.04270     12.24011         0.000839     -0.023623      0.014920
     -5.85339     -1.33136      7.23871         0.002016     -0.005460     -0.006826
     -1.74164      5.96756      7.14469         0.018277      0.051859     -0.045825
      3.38714      1.18176      3.44842         0.027619      0.014966      0.057300
      3.69614      0.89423      6.58222         0.022660      0.004881     -0.007998
      4.53810      3.38844      6.98953        -0.004453     -0.003813     -0.000397
     -4.60317     -1.84085      8.14435         0.004925     -0.013418     -0.022421
     -1.87115     -0.25679      8.19952         0.020883     -0.042808     -0.013199
     -1.86526     -0.30735     11.36271         0.012792     -0.021566      0.004577
     -0.65614      5.02419      6.37529         0.011702     -0.000165     -0.027861
     -0.61296      1.96358      6.47000        -0.018988      0.006552     -0.016732
     -0.57886      1.97299      3.34505        -0.026481      0.006638      0.013865
      0.72591     -1.94311      8.22571        -0.000950     -0.019575      0.017238
      0.75479     -1.94316     11.43851        -0.006014     -0.006346      0.009644
      0.88851     -5.00008      8.31175         0.046865     -0.010534      0.038701
      2.09472      0.24121      3.35133         0.040065      0.082780     -0.062896
      4.93251      1.88081      6.46220         0.029894      0.008410     -0.004194
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.02419347 eV

  ML energy  without entropy=     -320.02419347  ML energy(sigma->0) =     -320.02419347

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.65995163 E(eV): -.32002419E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      403  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.60106   -11.37509   -11.32532     1.33862    -0.66580    -0.22312
  in kB     -25.09286   -22.65154   -22.55243     2.66563    -1.32582    -0.44431
  external pressure =      -23.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.43 kB
  Total+kin.   -25.093     -22.651     -22.552       2.666      -1.326      -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)
 -----------------------------------------------------------------------------------
      2.12969      0.24082      6.55628         0.029790      0.063005      0.090170
     -3.74335      2.57178      9.58314        -0.218169     -0.109202     -0.161866
      1.39153     -1.94579      4.82698         0.049476      0.117035      0.033519
      0.35317     -1.89635      5.17783         0.016094      0.036702      0.019629
      1.45043     -2.33726      3.81137        -0.005877      0.025197      0.008514
      2.00420     -2.53552      5.51207         0.016295      0.021249     -0.000442
     -5.02692     -1.76938      9.71293         0.001852     -0.020066     -0.013577
     -4.20252     -3.38171      7.78847        -0.002536     -0.007167     -0.013063
     -3.33239     -0.87677      7.86658         0.008134     -0.014561     -0.006484
     -1.73951      0.10787      9.79057         0.038575     -0.051121     -0.004123
     -1.74670      1.33923      2.42782        -0.004909     -0.011950      0.013323
     -1.70384      1.10454      7.33329         0.015400     -0.030858     -0.016139
     -1.05089      1.90333      4.89516        -0.042971      0.027689     -0.000692
     -0.77469      3.52109      6.96773         0.017892      0.005084      0.002721
     -0.73487     -1.34034      7.78064         0.007862     -0.021157     -0.023050
     -0.52710     -1.04833     11.90408        -0.000500     -0.013211      0.020481
     -4.60981      1.83275      9.66482        -0.240960     -0.180442      0.040422
      0.71809     -3.50031      7.71718         0.000463     -0.010909      0.030466
      0.84464      5.57263      6.65866         0.004738     -0.007534     -0.008302
      0.76851      1.09530      3.11007        -0.010588      0.006269      0.019139
      0.88174     -1.86406      9.83351        -0.005320      0.007988      0.008224
      0.87973      1.42207      6.65756        -0.004557      0.013496     -0.035294
      1.48678     -4.92386      9.80918         0.052617      0.002059      0.012587
      1.92812     -1.14521      7.54286        -0.000756      0.018144      0.029480
      1.94724     -0.56109      4.84076         0.095254      0.103619      0.005336
     -2.09328      1.04262     12.24016         0.000956     -0.023372      0.014557
     -5.85338     -1.33138      7.23868         0.002077     -0.005411     -0.006842
     -1.74158      5.96772      7.14455         0.018347      0.051789     -0.045247
      3.38723      1.18180      3.44860         0.027430      0.015469      0.056223
      3.69621      0.89425      6.58219         0.022599      0.004943     -0.007469
      4.53809      3.38843      6.98953        -0.004281     -0.003783     -0.000362
     -4.60316     -1.84088      8.14431         0.004971     -0.013378     -0.022279
     -1.87111     -0.25687      8.19949         0.020909     -0.042642     -0.013162
     -1.86524     -0.30739     11.36272         0.012762     -0.021605      0.004471
     -0.65612      5.02419      6.37524         0.011370      0.000177     -0.027512
     -0.61299      1.96359      6.46997        -0.018955      0.006740     -0.016495
     -0.57890      1.97301      3.34507        -0.026077      0.006578      0.013800
      0.72591     -1.94315      8.22574        -0.000697     -0.019249      0.017066
      0.75478     -1.94317     11.43853        -0.005952     -0.006267      0.009709
      0.88859     -5.00010      8.31182         0.047154     -0.010128      0.038236
      2.09479      0.24135      3.35122         0.040085      0.082411     -0.061661
      4.93256      1.88082      6.46219         0.030002      0.008368     -0.004009
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.02519247 eV

  ML energy  without entropy=     -320.02519247  ML energy(sigma->0) =     -320.02519247

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.66201555 E(eV): -.32002519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      404  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.59458   -11.37272   -11.32547     1.34139    -0.66681    -0.22160
  in kB     -25.07995   -22.64683   -22.55273     2.67115    -1.32783    -0.44127
  external pressure =      -23.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.43 kB
  Total+kin.   -25.080     -22.647     -22.553       2.671      -1.328      -0.441
  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)
 -----------------------------------------------------------------------------------
      2.12975      0.24094      6.55645         0.029645      0.062717      0.089086
     -3.74426      2.57133      9.58247        -0.217909     -0.108378     -0.161235
      1.39174     -1.94530      4.82712         0.048503      0.115512      0.033250
      0.35344     -1.89574      5.17815         0.015863      0.036392      0.019566
      1.45033     -2.33684      3.81151        -0.006081      0.024926      0.008415
      2.00448     -2.53516      5.51207         0.015992      0.020842     -0.000498
     -5.02691     -1.76944      9.71289         0.001849     -0.020050     -0.013475
     -4.20252     -3.38173      7.78843        -0.002565     -0.007133     -0.013169
     -3.33236     -0.87681      7.86656         0.008038     -0.014330     -0.006339
     -1.73939      0.10771      9.79055         0.038360     -0.050762     -0.004124
     -1.74671      1.33919      2.42787        -0.004781     -0.011959      0.013348
     -1.70379      1.10444      7.33324         0.015247     -0.030541     -0.015886
     -1.05102      1.90342      4.89516        -0.042699      0.027592     -0.000673
     -0.77463      3.52111      6.96774         0.017505      0.005184      0.002708
     -0.73485     -1.34041      7.78056         0.007766     -0.021232     -0.023047
     -0.52710     -1.04837     11.90414        -0.000513     -0.013194      0.020554
     -4.61056      1.83219      9.66495        -0.239788     -0.180050      0.040441
      0.71809     -3.50035      7.71728         0.001015     -0.010669      0.029975
      0.84465      5.57260      6.65863         0.004761     -0.007623     -0.008358
      0.76848      1.09532      3.11013        -0.010327      0.006311      0.018869
      0.88172     -1.86403      9.83354        -0.005476      0.007934      0.008190
      0.87971      1.42211      6.65745        -0.004505      0.013581     -0.034876
      1.48694     -4.92385      9.80922         0.052485      0.002055      0.012504
      1.92812     -1.14516      7.54295        -0.000795      0.018351      0.029288
      1.94754     -0.56077      4.84078         0.094677      0.102041      0.005352
     -2.09328      1.04255     12.24021         0.001072     -0.023121      0.014196
     -5.85338     -1.33139      7.23866         0.002138     -0.005361     -0.006858
     -1.74153      5.96788      7.14441         0.018415      0.051713     -0.044672
      3.38732      1.18185      3.44878         0.027241      0.015965      0.055160
      3.69628      0.89426      6.58217         0.022536      0.005004     -0.006951
      4.53807      3.38841      6.98953        -0.004109     -0.003753     -0.000328
     -4.60315     -1.84090      8.14427         0.005015     -0.013335     -0.022136
     -1.87107     -0.25694      8.19947         0.020933     -0.042472     -0.013124
     -1.86522     -0.30743     11.36272         0.012732     -0.021641      0.004365
     -0.65609      5.02419      6.37519         0.011043      0.000514     -0.027167
     -0.61303      1.96360      6.46994        -0.018919      0.006928     -0.016258
     -0.57895      1.97302      3.34510        -0.025672      0.006518      0.013737
      0.72591     -1.94318      8.22577        -0.000447     -0.018923      0.016893
      0.75477     -1.94318     11.43855        -0.005889     -0.006188      0.009771
      0.88867     -5.00012      8.31189         0.047434     -0.009725      0.037770
      2.09486      0.24150      3.35111         0.040106      0.082037     -0.060439
      4.93261      1.88084      6.46219         0.030106      0.008323     -0.003826
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.02618881 eV

  ML energy  without entropy=     -320.02618881  ML energy(sigma->0) =     -320.02618881

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.66408397 E(eV): -.32002619E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      405  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.58818   -11.37046   -11.32573     1.34418    -0.66780    -0.22005
  in kB     -25.06720   -22.64232   -22.55325     2.67670    -1.32981    -0.43820
  external pressure =      -23.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.42 kB
  Total+kin.   -25.067     -22.642     -22.553       2.677      -1.330      -0.438
  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)
 -----------------------------------------------------------------------------------
      2.12980      0.24106      6.55662         0.029497      0.062428      0.088009
     -3.74517      2.57087      9.58179        -0.217642     -0.107563     -0.160603
      1.39195     -1.94481      4.82726         0.047537      0.114007      0.032979
      0.35371     -1.89512      5.17848         0.015633      0.036085      0.019503
      1.45023     -2.33642      3.81165        -0.006284      0.024659      0.008316
      2.00475     -2.53481      5.51206         0.015692      0.020441     -0.000554
     -5.02691     -1.76950      9.71284         0.001844     -0.020032     -0.013373
     -4.20253     -3.38175      7.78839        -0.002593     -0.007099     -0.013273
     -3.33234     -0.87686      7.86654         0.007943     -0.014099     -0.006193
     -1.73927      0.10755      9.79054         0.038145     -0.050403     -0.004126
     -1.74673      1.33915      2.42791        -0.004653     -0.011968      0.013371
     -1.70375      1.10434      7.33318         0.015096     -0.030225     -0.015634
     -1.05116      1.90350      4.89515        -0.042422      0.027494     -0.000653
     -0.77458      3.52113      6.96775         0.017118      0.005282      0.002695
     -0.73482     -1.34047      7.78049         0.007670     -0.021305     -0.023041
     -0.52710     -1.04841     11.90421        -0.000526     -0.013177      0.020623
     -4.61132      1.83162      9.66508        -0.238617     -0.179662      0.040463
      0.71809     -3.50038      7.71737         0.001570     -0.010429      0.029487
      0.84467      5.57258      6.65861         0.004782     -0.007709     -0.008413
      0.76845      1.09534      3.11019        -0.010068      0.006350      0.018613
      0.88170     -1.86401      9.83356        -0.005631      0.007880      0.008156
      0.87970      1.42215      6.65734        -0.004453      0.013664     -0.034466
      1.48710     -4.92384      9.80926         0.052345      0.002048      0.012420
      1.92812     -1.14510      7.54304        -0.000834      0.018556      0.029096
      1.94784     -0.56044      4.84080         0.094099      0.100477      0.005366
     -2.09327      1.04248     12.24025         0.001186     -0.022872      0.013838
     -5.85337     -1.33141      7.23864         0.002199     -0.005311     -0.006873
     -1.74147      5.96804      7.14426         0.018483      0.051630     -0.044099
      3.38740      1.18190      3.44896         0.027052      0.016453      0.054113
      3.69635      0.89428      6.58214         0.022470      0.005066     -0.006443
      4.53806      3.38840      6.98953        -0.003935     -0.003723     -0.000293
     -4.60315     -1.84092      8.14423         0.005057     -0.013290     -0.021991
     -1.87104     -0.25702      8.19945         0.020953     -0.042299     -0.013085
     -1.86519     -0.30747     11.36273         0.012703     -0.021675      0.004259
     -0.65607      5.02419      6.37514         0.010723      0.000844     -0.026825
     -0.61306      1.96361      6.46991        -0.018882      0.007116     -0.016021
     -0.57900      1.97303      3.34512        -0.025267      0.006460      0.013674
      0.72591     -1.94321      8.22580        -0.000202     -0.018596      0.016720
      0.75476     -1.94319     11.43856        -0.005826     -0.006109      0.009830
      0.88876     -5.00014      8.31196         0.047706     -0.009325      0.037302
      2.09494      0.24165      3.35100         0.040126      0.081656     -0.059230
      4.93267      1.88085      6.46218         0.030206      0.008276     -0.003645
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.02718250 eV

  ML energy  without entropy=     -320.02718250  ML energy(sigma->0) =     -320.02718250

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.66615688 E(eV): -.32002718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      406  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.58186   -11.36829   -11.32611     1.34697    -0.66878    -0.21850
  in kB     -25.05462   -22.63801   -22.55401     2.68226    -1.33177    -0.43510
  external pressure =      -23.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.42 kB
  Total+kin.   -25.054     -22.638     -22.554       2.682      -1.332      -0.435
  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)
 -----------------------------------------------------------------------------------
      2.12986      0.24118      6.55679         0.029348      0.062137      0.086941
     -3.74609      2.57041      9.58111        -0.217369     -0.106758     -0.159971
      1.39215     -1.94432      4.82740         0.046576      0.112520      0.032707
      0.35398     -1.89451      5.17881         0.015404      0.035780      0.019438
      1.45013     -2.33600      3.81179        -0.006485      0.024394      0.008218
      2.00502     -2.53445      5.51205         0.015392      0.020044     -0.000611
     -5.02690     -1.76957      9.71280         0.001839     -0.020011     -0.013271
     -4.20254     -3.38178      7.78835        -0.002620     -0.007063     -0.013374
     -3.33231     -0.87691      7.86652         0.007847     -0.013869     -0.006046
     -1.73915      0.10738      9.79053         0.037931     -0.050044     -0.004127
     -1.74674      1.33912      2.42795        -0.004523     -0.011978      0.013392
     -1.70370      1.10425      7.33313         0.014949     -0.029909     -0.015381
     -1.05129      1.90359      4.89515        -0.042139      0.027394     -0.000633
     -0.77452      3.52114      6.96776         0.016730      0.005380      0.002684
     -0.73480     -1.34054      7.78042         0.007573     -0.021374     -0.023033
     -0.52710     -1.04845     11.90427        -0.000538     -0.013160      0.020690
     -4.61208      1.83105      9.66520        -0.237446     -0.179276      0.040485
      0.71810     -3.50042      7.71747         0.002127     -0.010189      0.029001
      0.84468      5.57256      6.65858         0.004804     -0.007793     -0.008467
      0.76841      1.09536      3.11025        -0.009810      0.006386      0.018371
      0.88168     -1.86398      9.83359        -0.005787      0.007826      0.008120
      0.87969      1.42220      6.65723        -0.004401      0.013743     -0.034063
      1.48727     -4.92384      9.80930         0.052197      0.002039      0.012336
      1.92812     -1.14504      7.54313        -0.000871      0.018757      0.028906
      1.94814     -0.56012      4.84081         0.093521      0.098930      0.005379
     -2.09327      1.04240     12.24030         0.001298     -0.022624      0.013481
     -5.85336     -1.33143      7.23862         0.002259     -0.005260     -0.006889
     -1.74141      5.96821      7.14412         0.018549      0.051541     -0.043529
      3.38749      1.18195      3.44913         0.026863      0.016934      0.053080
      3.69642      0.89430      6.58212         0.022402      0.005126     -0.005946
      4.53805      3.38839      6.98953        -0.003761     -0.003694     -0.000259
     -4.60314     -1.84095      8.14419         0.005099     -0.013244     -0.021844
     -1.87100     -0.25710      8.19942         0.020971     -0.042123     -0.013045
     -1.86517     -0.30751     11.36274         0.012674     -0.021706      0.004152
     -0.65605      5.02419      6.37509         0.010408      0.001168     -0.026486
     -0.61309      1.96362      6.46988        -0.018843      0.007302     -0.015783
     -0.57904      1.97304      3.34515        -0.024862      0.006402      0.013612
      0.72591     -1.94325      8.22583         0.000040     -0.018269      0.016546
      0.75475     -1.94320     11.43858        -0.005763     -0.006030      0.009886
      0.88884     -5.00016      8.31202         0.047968     -0.008928      0.036833
      2.09501      0.24179      3.35089         0.040147      0.081270     -0.058033
      4.93272      1.88087      6.46217         0.030303      0.008227     -0.003466
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.02817354 eV

  ML energy  without entropy=     -320.02817354  ML energy(sigma->0) =     -320.02817354

      MLFF:  cpu time      0.0104: real time      0.0135
     LOOP+:  cpu time      0.0104: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.66823428 E(eV): -.32002817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      407  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.57561   -11.36613   -11.32658     1.34973    -0.66980    -0.21691
  in kB     -25.04217   -22.63369   -22.55495     2.68776    -1.33379    -0.43194
  external pressure =      -23.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.41 kB
  Total+kin.   -25.042     -22.633     -22.555       2.688      -1.334      -0.432
  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)
 -----------------------------------------------------------------------------------
      2.12991      0.24129      6.55695         0.029196      0.061846      0.085881
     -3.74702      2.56995      9.58042        -0.217089     -0.105962     -0.159337
      1.39236     -1.94384      4.82755         0.045621      0.111051      0.032432
      0.35425     -1.89389      5.17915         0.015176      0.035477      0.019371
      1.45002     -2.33558      3.81193        -0.006685      0.024132      0.008120
      2.00529     -2.53410      5.51204         0.015095      0.019653     -0.000668
     -5.02690     -1.76963      9.71276         0.001831     -0.019987     -0.013168
     -4.20255     -3.38180      7.78831        -0.002645     -0.007027     -0.013472
     -3.33229     -0.87695      7.86650         0.007751     -0.013639     -0.005900
     -1.73902      0.10722      9.79051         0.037718     -0.049685     -0.004127
     -1.74676      1.33908      2.42799        -0.004393     -0.011987      0.013410
     -1.70365      1.10415      7.33308         0.014804     -0.029595     -0.015129
     -1.05143      1.90368      4.89515        -0.041851      0.027292     -0.000612
     -0.77447      3.52116      6.96776         0.016343      0.005475      0.002673
     -0.73477     -1.34061      7.78035         0.007476     -0.021441     -0.023023
     -0.52710     -1.04850     11.90434        -0.000551     -0.013142      0.020754
     -4.61284      1.83048      9.66533        -0.236269     -0.178908      0.040516
      0.71810     -3.50045      7.71756         0.002685     -0.009949      0.028518
      0.84470      5.57253      6.65855         0.004824     -0.007875     -0.008520
      0.76838      1.09538      3.11031        -0.009554      0.006420      0.018142
      0.88167     -1.86396      9.83362        -0.005943      0.007772      0.008083
      0.87967      1.42224      6.65712        -0.004350      0.013821     -0.033667
      1.48744     -4.92383      9.80934         0.052042      0.002027      0.012250
      1.92811     -1.14498      7.54323        -0.000908      0.018956      0.028717
      1.94844     -0.55980      4.84083         0.092943      0.097397      0.005390
     -2.09327      1.04233     12.24034         0.001408     -0.022377      0.013126
     -5.85336     -1.33144      7.23860         0.002319     -0.005210     -0.006904
     -1.74135      5.96837      7.14398         0.018614      0.051446     -0.042961
      3.38757      1.18200      3.44931         0.026674      0.017407      0.052061
      3.69650      0.89431      6.58210         0.022330      0.005187     -0.005459
      4.53803      3.38838      6.98952        -0.003585     -0.003664     -0.000225
     -4.60313     -1.84097      8.14415         0.005139     -0.013196     -0.021695
     -1.87096     -0.25717      8.19940         0.020986     -0.041944     -0.013003
     -1.86515     -0.30755     11.36275         0.012645     -0.021735      0.004045
     -0.65603      5.02419      6.37504         0.010099      0.001486     -0.026151
     -0.61313      1.96364      6.46985        -0.018801      0.007488     -0.015546
     -0.57909      1.97305      3.34517        -0.024457      0.006344      0.013550
      0.72591     -1.94328      8.22586         0.000278     -0.017942      0.016371
      0.75474     -1.94321     11.43860        -0.005699     -0.005951      0.009940
      0.88893     -5.00017      8.31209         0.048222     -0.008534      0.036363
      2.09508      0.24194      3.35078         0.040168      0.080879     -0.056849
      4.93278      1.88088      6.46217         0.030391      0.008191     -0.003297
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.02916196 eV

  ML energy  without entropy=     -320.02916196  ML energy(sigma->0) =     -320.02916196

      MLFF:  cpu time      0.0115: real time      0.0119
     LOOP+:  cpu time      0.0115: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.67031616 E(eV): -.32002916E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      408  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.56945   -11.36417   -11.32719     1.35254    -0.67075    -0.21532
  in kB     -25.02990   -22.62980   -22.55616     2.69335    -1.33568    -0.42878
  external pressure =      -23.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.41 kB
  Total+kin.   -25.030     -22.630     -22.556       2.694      -1.336      -0.429
  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)
 -----------------------------------------------------------------------------------
      2.12997      0.24141      6.55712         0.029042      0.061553      0.084829
     -3.74795      2.56950      9.57974        -0.216805     -0.105176     -0.158703
      1.39256     -1.94335      4.82769         0.044671      0.109601      0.032155
      0.35451     -1.89328      5.17948         0.014949      0.035176      0.019303
      1.44991     -2.33516      3.81208        -0.006883      0.023873      0.008022
      2.00555     -2.53376      5.51203         0.014799      0.019267     -0.000726
     -5.02689     -1.76970      9.71272         0.001822     -0.019960     -0.013065
     -4.20256     -3.38182      7.78827        -0.002669     -0.006990     -0.013568
     -3.33226     -0.87699      7.86648         0.007656     -0.013409     -0.005753
     -1.73890      0.10706      9.79050         0.037505     -0.049327     -0.004128
     -1.74677      1.33904      2.42804        -0.004262     -0.011996      0.013426
     -1.70360      1.10405      7.33303         0.014663     -0.029281     -0.014878
     -1.05156      1.90377      4.89515        -0.041558      0.027189     -0.000590
     -0.77441      3.52118      6.96777         0.015955      0.005570      0.002664
     -0.73475     -1.34068      7.78027         0.007379     -0.021504     -0.023011
     -0.52711     -1.04854     11.90441        -0.000563     -0.013123      0.020815
     -4.61361      1.82990      9.66546        -0.235096     -0.178528      0.040542
      0.71811     -3.50048      7.71766         0.003246     -0.009709      0.028038
      0.84472      5.57251      6.65853         0.004844     -0.007955     -0.008571
      0.76835      1.09540      3.11037        -0.009299      0.006450      0.017925
      0.88165     -1.86393      9.83364        -0.006098      0.007719      0.008045
      0.87966      1.42228      6.65701        -0.004299      0.013896     -0.033279
      1.48761     -4.92382      9.80938         0.051880      0.002013      0.012164
      1.92811     -1.14492      7.54332        -0.000944      0.019151      0.028528
      1.94874     -0.55948      4.84085         0.092364      0.095880      0.005400
     -2.09326      1.04226     12.24038         0.001516     -0.022131      0.012774
     -5.85335     -1.33146      7.23858         0.002378     -0.005160     -0.006919
     -1.74129      5.96854      7.14384         0.018679      0.051345     -0.042396
      3.38766      1.18205      3.44948         0.026485      0.017873      0.051057
      3.69657      0.89433      6.58208         0.022256      0.005247     -0.004982
      4.53802      3.38837      6.98952        -0.003408     -0.003635     -0.000190
     -4.60312     -1.84100      8.14411         0.005177     -0.013145     -0.021545
     -1.87092     -0.25725      8.19937         0.020999     -0.041761     -0.012961
     -1.86512     -0.30759     11.36275         0.012616     -0.021762      0.003939
     -0.65602      5.02419      6.37499         0.009795      0.001798     -0.025820
     -0.61316      1.96365      6.46982        -0.018758      0.007673     -0.015308
     -0.57914      1.97306      3.34520        -0.024051      0.006287      0.013489
      0.72591     -1.94332      8.22589         0.000511     -0.017614      0.016196
      0.75473     -1.94322     11.43862        -0.005634     -0.005873      0.009990
      0.88902     -5.00019      8.31216         0.048466     -0.008144      0.035892
      2.09516      0.24209      3.35067         0.040189      0.080483     -0.055678
      4.93283      1.88090      6.46216         0.030481      0.008137     -0.003122
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.03014777 eV

  ML energy  without entropy=     -320.03014777  ML energy(sigma->0) =     -320.03014777

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.67240254 E(eV): -.32003015E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      409  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.56337   -11.36232   -11.32791     1.35535    -0.67169    -0.21372
  in kB     -25.01780   -22.62611   -22.55759     2.69895    -1.33756    -0.42559
  external pressure =      -23.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.40 kB
  Total+kin.   -25.018     -22.626     -22.557       2.699      -1.338      -0.426
  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)
 -----------------------------------------------------------------------------------
      2.13003      0.24153      6.55729         0.028887      0.061258      0.083785
     -3.74890      2.56904      9.57905        -0.216515     -0.104399     -0.158069
      1.39275     -1.94287      4.82783         0.043727      0.108168      0.031877
      0.35477     -1.89266      5.17982         0.014724      0.034878      0.019233
      1.44979     -2.33474      3.81222        -0.007079      0.023616      0.007924
      2.00581     -2.53342      5.51202         0.014505      0.018885     -0.000784
     -5.02688     -1.76976      9.71267         0.001812     -0.019930     -0.012962
     -4.20256     -3.38185      7.78822        -0.002691     -0.006952     -0.013661
     -3.33224     -0.87704      7.86646         0.007560     -0.013180     -0.005606
     -1.73878      0.10690      9.79049         0.037292     -0.048969     -0.004128
     -1.74678      1.33900      2.42808        -0.004130     -0.012004      0.013440
     -1.70355      1.10396      7.33299         0.014524     -0.028967     -0.014627
     -1.05170      1.90385      4.89515        -0.041261      0.027084     -0.000568
     -0.77436      3.52119      6.96778         0.015568      0.005663      0.002655
     -0.73472     -1.34075      7.78020         0.007281     -0.021565     -0.022996
     -0.52711     -1.04858     11.90447        -0.000575     -0.013104      0.020874
     -4.61437      1.82932      9.66560        -0.233922     -0.178150      0.040569
      0.71812     -3.50052      7.71775         0.003808     -0.009470      0.027561
      0.84473      5.57248      6.65850         0.004864     -0.008032     -0.008622
      0.76832      1.09543      3.11043        -0.009045      0.006478      0.017721
      0.88163     -1.86391      9.83367        -0.006254      0.007666      0.008007
      0.87964      1.42233      6.65690        -0.004248      0.013968     -0.032898
      1.48778     -4.92382      9.80942         0.051711      0.001996      0.012077
      1.92811     -1.14486      7.54341        -0.000978      0.019344      0.028341
      1.94904     -0.55916      4.84087         0.091786      0.094379      0.005409
     -2.09326      1.04219     12.24043         0.001623     -0.021886      0.012423
     -5.85334     -1.33148      7.23855         0.002437     -0.005109     -0.006933
     -1.74123      5.96870      7.14370         0.018742      0.051237     -0.041834
      3.38775      1.18211      3.44965         0.026296      0.018332      0.050068
      3.69664      0.89435      6.58206         0.022180      0.005308     -0.004516
      4.53801      3.38836      6.98952        -0.003230     -0.003605     -0.000156
     -4.60311     -1.84102      8.14407         0.005215     -0.013093     -0.021394
     -1.87088     -0.25733      8.19935         0.021009     -0.041576     -0.012917
     -1.86510     -0.30763     11.36276         0.012587     -0.021785      0.003832
     -0.65600      5.02419      6.37494         0.009498      0.002103     -0.025492
     -0.61320      1.96367      6.46980        -0.018712      0.007857     -0.015071
     -0.57918      1.97308      3.34522        -0.023646      0.006231      0.013429
      0.72591     -1.94335      8.22592         0.000741     -0.017286      0.016020
      0.75472     -1.94323     11.43863        -0.005569     -0.005795      0.010038
      0.88911     -5.00021      8.31223         0.048702     -0.007756      0.035421
      2.09523      0.24224      3.35057         0.040210      0.080081     -0.054521
      4.93289      1.88091      6.46215         0.030567      0.008082     -0.002950
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.03113099 eV

  ML energy  without entropy=     -320.03113099  ML energy(sigma->0) =     -320.03113099

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.67449341 E(eV): -.32003113E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      410  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.55738   -11.36057   -11.32874     1.35817    -0.67262    -0.21211
  in kB     -25.00587   -22.62262   -22.55924     2.70457    -1.33940    -0.42238
  external pressure =      -23.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.40 kB
  Total+kin.   -25.006     -22.622     -22.559       2.705      -1.339      -0.422
  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)
 -----------------------------------------------------------------------------------
      2.13008      0.24165      6.55745         0.028729      0.060963      0.082749
     -3.74984      2.56858      9.57835        -0.216218     -0.103630     -0.157433
      1.39295     -1.94239      4.82797         0.042790      0.106753      0.031598
      0.35504     -1.89205      5.18015         0.014499      0.034582      0.019161
      1.44967     -2.33432      3.81236        -0.007273      0.023363      0.007827
      2.00607     -2.53308      5.51201         0.014212      0.018508     -0.000842
     -5.02688     -1.76983      9.71263         0.001800     -0.019898     -0.012859
     -4.20257     -3.38187      7.78818        -0.002712     -0.006913     -0.013751
     -3.33221     -0.87708      7.86644         0.007464     -0.012952     -0.005459
     -1.73866      0.10674      9.79047         0.037081     -0.048611     -0.004128
     -1.74680      1.33896      2.42812        -0.003997     -0.012013      0.013451
     -1.70351      1.10386      7.33294         0.014388     -0.028655     -0.014377
     -1.05183      1.90394      4.89514        -0.040958      0.026978     -0.000546
     -0.77431      3.52121      6.96779         0.015181      0.005755      0.002647
     -0.73470     -1.34082      7.78012         0.007183     -0.021623     -0.022980
     -0.52711     -1.04862     11.90454        -0.000586     -0.013085      0.020930
     -4.61514      1.82873      9.66573        -0.232749     -0.177775      0.040597
      0.71813     -3.50055      7.71784         0.004371     -0.009232      0.027088
      0.84475      5.57245      6.65847         0.004883     -0.008107     -0.008672
      0.76829      1.09545      3.11049        -0.008793      0.006504      0.017530
      0.88161     -1.86388      9.83370        -0.006409      0.007613      0.007968
      0.87963      1.42238      6.65679        -0.004198      0.014038     -0.032524
      1.48795     -4.92381      9.80946         0.051534      0.001977      0.011989
      1.92810     -1.14480      7.54351        -0.001012      0.019534      0.028154
      1.94934     -0.55885      4.84088         0.091207      0.092893      0.005416
     -2.09325      1.04211     12.24047         0.001726     -0.021643      0.012075
     -5.85333     -1.33150      7.23853         0.002495     -0.005058     -0.006948
     -1.74117      5.96887      7.14356         0.018804      0.051124     -0.041275
      3.38783      1.18217      3.44981         0.026108      0.018783      0.049093
      3.69671      0.89436      6.58205         0.022101      0.005367     -0.004060
      4.53800      3.38834      6.98952        -0.003052     -0.003576     -0.000121
     -4.60310     -1.84105      8.14403         0.005251     -0.013039     -0.021241
     -1.87084     -0.25741      8.19933         0.021016     -0.041387     -0.012872
     -1.86508     -0.30767     11.36277         0.012559     -0.021807      0.003725
     -0.65598      5.02420      6.37490         0.009205      0.002402     -0.025167
     -0.61323      1.96368      6.46977        -0.018664      0.008041     -0.014834
     -0.57923      1.97309      3.34525        -0.023241      0.006175      0.013370
      0.72591     -1.94338      8.22595         0.000967     -0.016959      0.015844
      0.75471     -1.94325     11.43865        -0.005503     -0.005716      0.010084
      0.88920     -5.00022      8.31229         0.048930     -0.007372      0.034948
      2.09531      0.24239      3.35046         0.040231      0.079674     -0.053376
      4.93295      1.88093      6.46215         0.030650      0.008024     -0.002780
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.03211162 eV

  ML energy  without entropy=     -320.03211162  ML energy(sigma->0) =     -320.03211162

      MLFF:  cpu time      0.0129: real time      0.0210
     LOOP+:  cpu time      0.0129: real time      0.0210

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.67658876 E(eV): -.32003211E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      411  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.55146   -11.35892   -11.32968     1.36100    -0.67353    -0.21048
  in kB     -24.99409   -22.61935   -22.56112     2.71019    -1.34122    -0.41913
  external pressure =      -23.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.39 kB
  Total+kin.   -24.994     -22.619     -22.561       2.710      -1.341      -0.419
  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)
 -----------------------------------------------------------------------------------
      2.13014      0.24177      6.55762         0.028570      0.060667      0.081722
     -3.75080      2.56812      9.57766        -0.215915     -0.102870     -0.156798
      1.39314     -1.94192      4.82811         0.041857      0.105356      0.031316
      0.35530     -1.89143      5.18049         0.014275      0.034288      0.019089
      1.44955     -2.33390      3.81250        -0.007466      0.023112      0.007729
      2.00633     -2.53275      5.51199         0.013922      0.018137     -0.000900
     -5.02687     -1.76989      9.71259         0.001787     -0.019862     -0.012756
     -4.20258     -3.38189      7.78813        -0.002731     -0.006873     -0.013838
     -3.33218     -0.87713      7.86642         0.007369     -0.012723     -0.005311
     -1.73853      0.10658      9.79046         0.036870     -0.048254     -0.004127
     -1.74681      1.33892      2.42817        -0.003864     -0.012020      0.013461
     -1.70346      1.10376      7.33289         0.014255     -0.028343     -0.014127
     -1.05197      1.90403      4.89514        -0.040651      0.026871     -0.000523
     -0.77425      3.52123      6.96780         0.014795      0.005845      0.002640
     -0.73468     -1.34089      7.78004         0.007085     -0.021678     -0.022962
     -0.52711     -1.04867     11.90461        -0.000598     -0.013065      0.020983
     -4.61592      1.82814      9.66586        -0.231576     -0.177404      0.040628
      0.71814     -3.50058      7.71793         0.004936     -0.008993      0.026617
      0.84476      5.57243      6.65844         0.004902     -0.008180     -0.008721
      0.76826      1.09547      3.11055        -0.008543      0.006526      0.017350
      0.88159     -1.86386      9.83372        -0.006565      0.007560      0.007928
      0.87962      1.42242      6.65668        -0.004148      0.014106     -0.032157
      1.48812     -4.92380      9.80950         0.051351      0.001956      0.011900
      1.92810     -1.14473      7.54360        -0.001045      0.019721      0.027969
      1.94965     -0.55854      4.84090         0.090629      0.091422      0.005422
     -2.09325      1.04204     12.24051         0.001828     -0.021400      0.011729
     -5.85333     -1.33151      7.23851         0.002553     -0.005008     -0.006962
     -1.74111      5.96904      7.14342         0.018864      0.051005     -0.040719
      3.38792      1.18223      3.44998         0.025919      0.019226      0.048132
      3.69679      0.89438      6.58203         0.022020      0.005427     -0.003614
      4.53799      3.38833      6.98952        -0.002872     -0.003547     -0.000087
     -4.60309     -1.84107      8.14399         0.005285     -0.012983     -0.021087
     -1.87081     -0.25748      8.19930         0.021020     -0.041195     -0.012826
     -1.86505     -0.30771     11.36278         0.012532     -0.021826      0.003618
     -0.65596      5.02420      6.37485         0.008919      0.002695     -0.024846
     -0.61327      1.96369      6.46974        -0.018615      0.008223     -0.014597
     -0.57927      1.97310      3.34527        -0.022837      0.006120      0.013311
      0.72591     -1.94341      8.22598         0.001189     -0.016631      0.015668
      0.75470     -1.94326     11.43867        -0.005437     -0.005639      0.010126
      0.88929     -5.00024      8.31236         0.049148     -0.006991      0.034476
      2.09538      0.24254      3.35036         0.040252      0.079263     -0.052244
      4.93300      1.88094      6.46214         0.030729      0.007964     -0.002613
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.03308967 eV

  ML energy  without entropy=     -320.03308967  ML energy(sigma->0) =     -320.03308967

      MLFF:  cpu time      0.0183: real time      0.0186
     LOOP+:  cpu time      0.0183: real time      0.0186

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.67868858 E(eV): -.32003309E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      412  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.54563   -11.35738   -11.33073     1.36382    -0.67443    -0.20884
  in kB     -24.98248   -22.61628   -22.56320     2.71582    -1.34301    -0.41586
  external pressure =      -23.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.39 kB
  Total+kin.   -24.982     -22.616     -22.563       2.716      -1.343      -0.416
  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)
 -----------------------------------------------------------------------------------
      2.13020      0.24189      6.55778         0.028409      0.060370      0.080702
     -3.75176      2.56766      9.57696        -0.215605     -0.102117     -0.156162
      1.39333     -1.94144      4.82825         0.040931      0.103976      0.031034
      0.35555     -1.89082      5.18083         0.014052      0.033996      0.019014
      1.44942     -2.33349      3.81264        -0.007657      0.022865      0.007632
      2.00658     -2.53242      5.51198         0.013633      0.017770     -0.000958
     -5.02687     -1.76996      9.71254         0.001773     -0.019825     -0.012653
     -4.20259     -3.38191      7.78809        -0.002750     -0.006833     -0.013923
     -3.33216     -0.87717      7.86640         0.007273     -0.012496     -0.005163
     -1.73841      0.10642      9.79045         0.036660     -0.047898     -0.004126
     -1.74683      1.33888      2.42821        -0.003729     -0.012028      0.013468
     -1.70341      1.10367      7.33284         0.014124     -0.028033     -0.013878
     -1.05211      1.90412      4.89514        -0.040340      0.026762     -0.000499
     -0.77420      3.52125      6.96781         0.014409      0.005934      0.002634
     -0.73465     -1.34096      7.77997         0.006987     -0.021730     -0.022942
     -0.52711     -1.04871     11.90468        -0.000609     -0.013045      0.021034
     -4.61669      1.82755      9.66600        -0.230402     -0.177036      0.040660
      0.71816     -3.50061      7.71802         0.005502     -0.008755      0.026149
      0.84478      5.57240      6.65841         0.004920     -0.008251     -0.008769
      0.76823      1.09549      3.11061        -0.008294      0.006546      0.017183
      0.88157     -1.86383      9.83375        -0.006720      0.007508      0.007887
      0.87960      1.42247      6.65657        -0.004098      0.014171     -0.031797
      1.48829     -4.92380      9.80954         0.051161      0.001932      0.011810
      1.92810     -1.14467      7.54370        -0.001077      0.019905      0.027784
      1.94995     -0.55823      4.84092         0.090050      0.089967      0.005427
     -2.09324      1.04197     12.24055         0.001928     -0.021159      0.011386
     -5.85332     -1.33153      7.23848         0.002611     -0.004957     -0.006977
     -1.74105      5.96921      7.14329         0.018924      0.050880     -0.040165
      3.38801      1.18229      3.45014         0.025731      0.019662      0.047186
      3.69686      0.89440      6.58202         0.021936      0.005486     -0.003178
      4.53798      3.38832      6.98952        -0.002691     -0.003519     -0.000053
     -4.60308     -1.84109      8.14395         0.005318     -0.012925     -0.020932
     -1.87077     -0.25756      8.19928         0.021022     -0.041000     -0.012779
     -1.86503     -0.30775     11.36278         0.012504     -0.021842      0.003512
     -0.65594      5.02421      6.37480         0.008638      0.002981     -0.024529
     -0.61330      1.96371      6.46971        -0.018563      0.008404     -0.014360
     -0.57931      1.97311      3.34530        -0.022432      0.006065      0.013254
      0.72591     -1.94345      8.22601         0.001407     -0.016304      0.015491
      0.75469     -1.94327     11.43869        -0.005371     -0.005561      0.010166
      0.88938     -5.00025      8.31243         0.049358     -0.006613      0.034003
      2.09546      0.24269      3.35026         0.040274      0.078848     -0.051125
      4.93306      1.88096      6.46214         0.030805      0.007902     -0.002448
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.03406516 eV

  ML energy  without entropy=     -320.03406516  ML energy(sigma->0) =     -320.03406516

      MLFF:  cpu time      0.0144: real time      0.0146
     LOOP+:  cpu time      0.0144: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.68079289 E(eV): -.32003407E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      413  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.53988   -11.35594   -11.33188     1.36666    -0.67532    -0.20719
  in kB     -24.97102   -22.61341   -22.56550     2.72147    -1.34479    -0.41258
  external pressure =      -23.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.38 kB
  Total+kin.   -24.971     -22.613     -22.565       2.722      -1.345      -0.412
  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)
 -----------------------------------------------------------------------------------
      2.13025      0.24201      6.55794         0.028246      0.060073      0.079690
     -3.75272      2.56720      9.57625        -0.215290     -0.101373     -0.155526
      1.39352     -1.94097      4.82839         0.040011      0.102613      0.030750
      0.35581     -1.89021      5.18118         0.013830      0.033706      0.018939
      1.44928     -2.33307      3.81277        -0.007846      0.022620      0.007536
      2.00683     -2.53210      5.51196         0.013345      0.017407     -0.001017
     -5.02686     -1.77002      9.71250         0.001757     -0.019784     -0.012550
     -4.20260     -3.38194      7.78804        -0.002767     -0.006791     -0.014005
     -3.33214     -0.87721      7.86639         0.007178     -0.012269     -0.005016
     -1.73828      0.10625      9.79043         0.036450     -0.047542     -0.004125
     -1.74684      1.33884      2.42826        -0.003594     -0.012035      0.013472
     -1.70336      1.10357      7.33279         0.013997     -0.027723     -0.013629
     -1.05224      1.90421      4.89514        -0.040025      0.026651     -0.000475
     -0.77415      3.52127      6.96782         0.014024      0.006022      0.002629
     -0.73463     -1.34104      7.77989         0.006888     -0.021780     -0.022919
     -0.52712     -1.04876     11.90475        -0.000620     -0.013025      0.021082
     -4.61747      1.82695      9.66613        -0.229229     -0.176670      0.040694
      0.71817     -3.50064      7.71811         0.006068     -0.008518      0.025685
      0.84480      5.57237      6.65838         0.004937     -0.008320     -0.008816
      0.76820      1.09551      3.11067        -0.008047      0.006563      0.017029
      0.88154     -1.86380      9.83377        -0.006875      0.007456      0.007845
      0.87959      1.42252      6.65646        -0.004049      0.014234     -0.031443
      1.48846     -4.92379      9.80958         0.050965      0.001907      0.011720
      1.92809     -1.14460      7.54379        -0.001108      0.020086      0.027601
      1.95026     -0.55792      4.84094         0.089472      0.088528      0.005431
     -2.09323      1.04190     12.24059         0.002025     -0.020920      0.011045
     -5.85331     -1.33155      7.23846         0.002668     -0.004906     -0.006991
     -1.74098      5.96938      7.14315         0.018982      0.050749     -0.039615
      3.38810      1.18236      3.45031         0.025543      0.020090      0.046253
      3.69693      0.89442      6.58201         0.021850      0.005545     -0.002753
      4.53797      3.38831      6.98952        -0.002509     -0.003490     -0.000019
     -4.60307     -1.84112      8.14391         0.005350     -0.012866     -0.020776
     -1.87073     -0.25764      8.19925         0.021021     -0.040803     -0.012731
     -1.86501     -0.30779     11.36279         0.012477     -0.021856      0.003405
     -0.65593      5.02421      6.37475         0.008363      0.003261     -0.024215
     -0.61334      1.96373      6.46968        -0.018509      0.008583     -0.014124
     -0.57936      1.97312      3.34532        -0.022029      0.006011      0.013196
      0.72591     -1.94348      8.22604         0.001621     -0.015976      0.015315
      0.75468     -1.94328     11.43871        -0.005304     -0.005485      0.010203
      0.88948     -5.00026      8.31249         0.049559     -0.006239      0.033530
      2.09553      0.24285      3.35016         0.040295      0.078428     -0.050019
      4.93312      1.88098      6.46213         0.030877      0.007838     -0.002286
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.03503809 eV

  ML energy  without entropy=     -320.03503809  ML energy(sigma->0) =     -320.03503809

      MLFF:  cpu time      0.0151: real time      0.0296
     LOOP+:  cpu time      0.0151: real time      0.0296

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.68290166 E(eV): -.32003504E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      414  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.53421   -11.35461   -11.33314     1.36950    -0.67620    -0.20552
  in kB     -24.95973   -22.61077   -22.56802     2.72712    -1.34654    -0.40926
  external pressure =      -23.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.38 kB
  Total+kin.   -24.959     -22.611     -22.568       2.727      -1.346      -0.409
  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)
 -----------------------------------------------------------------------------------
      2.13031      0.24214      6.55810         0.028082      0.059774      0.078687
     -3.75370      2.56674      9.57555        -0.214970     -0.100636     -0.154890
      1.39370     -1.94050      4.82853         0.039096      0.101268      0.030465
      0.35606     -1.88959      5.18152         0.013610      0.033419      0.018861
      1.44915     -2.33266      3.81291        -0.008033      0.022378      0.007439
      2.00707     -2.53178      5.51194         0.013060      0.017050     -0.001075
     -5.02685     -1.77009      9.71246         0.001740     -0.019740     -0.012446
     -4.20261     -3.38196      7.78799        -0.002782     -0.006749     -0.014083
     -3.33211     -0.87725      7.86637         0.007082     -0.012042     -0.004868
     -1.73816      0.10609      9.79042         0.036242     -0.047186     -0.004123
     -1.74685      1.33880      2.42830        -0.003458     -0.012042      0.013475
     -1.70331      1.10348      7.33275         0.013872     -0.027414     -0.013381
     -1.05238      1.90430      4.89514        -0.039706      0.026540     -0.000451
     -0.77411      3.52129      6.96783         0.013641      0.006108      0.002624
     -0.73460     -1.34111      7.77981         0.006789     -0.021827     -0.022895
     -0.52712     -1.04880     11.90482        -0.000631     -0.013004      0.021127
     -4.61825      1.82635      9.66627        -0.228055     -0.176307      0.040730
      0.71819     -3.50067      7.71820         0.006636     -0.008282      0.025224
      0.84481      5.57234      6.65836         0.004954     -0.008386     -0.008861
      0.76817      1.09553      3.11072        -0.007802      0.006578      0.016885
      0.88152     -1.86378      9.83380        -0.007030      0.007404      0.007803
      0.87957      1.42256      6.65635        -0.004000      0.014296     -0.031097
      1.48863     -4.92378      9.80962         0.050762      0.001878      0.011629
      1.92809     -1.14453      7.54388        -0.001138      0.020264      0.027419
      1.95056     -0.55761      4.84096         0.088893      0.087103      0.005434
     -2.09323      1.04182     12.24063         0.002121     -0.020681      0.010706
     -5.85330     -1.33156      7.23844         0.002724     -0.004855     -0.007005
     -1.74092      5.96956      7.14301         0.019039      0.050613     -0.039069
      3.38818      1.18242      3.45047         0.025355      0.020510      0.045335
      3.69701      0.89443      6.58200         0.021761      0.005603     -0.002337
      4.53796      3.38830      6.98952        -0.002327     -0.003462      0.000015
     -4.60306     -1.84114      8.14387         0.005380     -0.012805     -0.020619
     -1.87068     -0.25772      8.19923         0.021018     -0.040602     -0.012682
     -1.86498     -0.30784     11.36280         0.012451     -0.021867      0.003299
     -0.65591      5.02422      6.37471         0.008093      0.003535     -0.023905
     -0.61338      1.96374      6.46966        -0.018454      0.008761     -0.013889
     -0.57940      1.97313      3.34535        -0.021626      0.005958      0.013140
      0.72592     -1.94351      8.22607         0.001832     -0.015649      0.015137
      0.75467     -1.94329     11.43873        -0.005236     -0.005408      0.010238
      0.88957     -5.00028      8.31256         0.049752     -0.005869      0.033057
      2.09561      0.24300      3.35006         0.040316      0.078003     -0.048926
      4.93318      1.88099      6.46213         0.030946      0.007773     -0.002126
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.03600848 eV

  ML energy  without entropy=     -320.03600848  ML energy(sigma->0) =     -320.03600848

      MLFF:  cpu time      0.0168: real time      0.0170
     LOOP+:  cpu time      0.0168: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.68501491 E(eV): -.32003601E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      415  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.52862   -11.35339   -11.33451     1.37234    -0.67707    -0.20384
  in kB     -24.94860   -22.60833   -22.57074     2.73277    -1.34826    -0.40591
  external pressure =      -23.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.38 kB
  Total+kin.   -24.948     -22.608     -22.571       2.733      -1.348      -0.406
  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)
 -----------------------------------------------------------------------------------
      2.13037      0.24226      6.55827         0.027916      0.059475      0.077692
     -3.75468      2.56627      9.57484        -0.214644     -0.099908     -0.154254
      1.39389     -1.94003      4.82867         0.038188      0.099939      0.030178
      0.35631     -1.88898      5.18186         0.013390      0.033134      0.018783
      1.44900     -2.33225      3.81305        -0.008218      0.022138      0.007343
      2.00732     -2.53146      5.51193         0.012776      0.016697     -0.001134
     -5.02685     -1.77016      9.71242         0.001721     -0.019694     -0.012343
     -4.20262     -3.38198      7.78794        -0.002796     -0.006706     -0.014159
     -3.33209     -0.87730      7.86635         0.006987     -0.011816     -0.004720
     -1.73804      0.10593      9.79040         0.036034     -0.046832     -0.004121
     -1.74686      1.33876      2.42835        -0.003321     -0.012048      0.013475
     -1.70327      1.10338      7.33270         0.013750     -0.027107     -0.013134
     -1.05252      1.90440      4.89514        -0.039383      0.026428     -0.000426
     -0.77406      3.52131      6.96784         0.013258      0.006192      0.002620
     -0.73458     -1.34118      7.77973         0.006690     -0.021870     -0.022869
     -0.52712     -1.04884     11.90490        -0.000641     -0.012982      0.021169
     -4.61904      1.82575      9.66641        -0.226880     -0.175947      0.040767
      0.71821     -3.50070      7.71829         0.007203     -0.008046      0.024766
      0.84483      5.57232      6.65833         0.004971     -0.008451     -0.008906
      0.76814      1.09556      3.11078        -0.007558      0.006591      0.016752
      0.88150     -1.86375      9.83383        -0.007184      0.007352      0.007760
      0.87956      1.42261      6.65625        -0.003951      0.014355     -0.030757
      1.48881     -4.92378      9.80966         0.050553      0.001848      0.011537
      1.92809     -1.14446      7.54398        -0.001167      0.020439      0.027238
      1.95087     -0.55731      4.84097         0.088314      0.085694      0.005435
     -2.09322      1.04175     12.24067         0.002214     -0.020444      0.010370
     -5.85329     -1.33158      7.23841         0.002780     -0.004804     -0.007019
     -1.74085      5.96973      7.14288         0.019094      0.050471     -0.038525
      3.38827      1.18249      3.45062         0.025168      0.020923      0.044431
      3.69708      0.89445      6.58199         0.021670      0.005661     -0.001931
      4.53795      3.38828      6.98952        -0.002143     -0.003435      0.000049
     -4.60305     -1.84117      8.14383         0.005409     -0.012742     -0.020461
     -1.87064     -0.25780      8.19920         0.021012     -0.040399     -0.012631
     -1.86496     -0.30788     11.36280         0.012424     -0.021876      0.003193
     -0.65589      5.02422      6.37466         0.007829      0.003803     -0.023598
     -0.61341      1.96376      6.46963        -0.018396      0.008938     -0.013654
     -0.57944      1.97315      3.34537        -0.021223      0.005905      0.013084
      0.72592     -1.94354      8.22610         0.002038     -0.015323      0.014960
      0.75466     -1.94330     11.43875        -0.005168     -0.005332      0.010270
      0.88967     -5.00029      8.31262         0.049936     -0.005502      0.032584
      2.09569      0.24315      3.34996         0.040337      0.077575     -0.047846
      4.93324      1.88101      6.46212         0.031011      0.007706     -0.001969
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.03697635 eV

  ML energy  without entropy=     -320.03697635  ML energy(sigma->0) =     -320.03697635

      MLFF:  cpu time      0.0116: real time      0.0186
     LOOP+:  cpu time      0.0116: real time      0.0186

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.68713262 E(eV): -.32003698E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      416  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.52312   -11.35228   -11.33598     1.37517    -0.67792    -0.20215
  in kB     -24.93764   -22.60611   -22.57366     2.73842    -1.34996    -0.40254
  external pressure =      -23.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.37 kB
  Total+kin.   -24.937     -22.606     -22.574       2.739      -1.350      -0.402
  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)
 -----------------------------------------------------------------------------------
      2.13042      0.24238      6.55843         0.027748      0.059175      0.076704
     -3.75566      2.56581      9.57413        -0.214313     -0.099187     -0.153618
      1.39406     -1.93957      4.82881         0.037285      0.098627      0.029891
      0.35656     -1.88836      5.18221         0.013171      0.032851      0.018703
      1.44885     -2.33184      3.81319        -0.008402      0.021902      0.007247
      2.00756     -2.53115      5.51191         0.012494      0.016349     -0.001193
     -5.02684     -1.77023      9.71237         0.001702     -0.019645     -0.012240
     -4.20263     -3.38201      7.78790        -0.002809     -0.006663     -0.014232
     -3.33206     -0.87734      7.86634         0.006891     -0.011591     -0.004572
     -1.73791      0.10577      9.79039         0.035827     -0.046477     -0.004119
     -1.74688      1.33872      2.42840        -0.003184     -0.012054      0.013473
     -1.70322      1.10329      7.33265         0.013631     -0.026800     -0.012888
     -1.05265      1.90449      4.89513        -0.039057      0.026314     -0.000401
     -0.77401      3.52133      6.96784         0.012877      0.006276      0.002617
     -0.73456     -1.34126      7.77966         0.006590     -0.021912     -0.022841
     -0.52712     -1.04889     11.90497        -0.000651     -0.012960      0.021209
     -4.61982      1.82514      9.66655        -0.225704     -0.175589      0.040806
      0.71824     -3.50073      7.71837         0.007771     -0.007811      0.024311
      0.84485      5.57229      6.65829         0.004988     -0.008513     -0.008950
      0.76812      1.09558      3.11084        -0.007316      0.006601      0.016631
      0.88147     -1.86373      9.83386        -0.007338      0.007301      0.007716
      0.87955      1.42266      6.65614        -0.003902      0.014411     -0.030423
      1.48898     -4.92377      9.80970         0.050338      0.001816      0.011444
      1.92808     -1.14439      7.54407        -0.001195      0.020611      0.027058
      1.95117     -0.55701      4.84099         0.087736      0.084300      0.005437
     -2.09321      1.04168     12.24070         0.002304     -0.020209      0.010036
     -5.85328     -1.33160      7.23839         0.002836     -0.004752     -0.007032
     -1.74079      5.96990      7.14274         0.019148      0.050324     -0.037985
      3.38836      1.18256      3.45078         0.024981      0.021329      0.043540
      3.69716      0.89447      6.58198         0.021577      0.005719     -0.001535
      4.53794      3.38827      6.98952        -0.001959     -0.003407      0.000083
     -4.60304     -1.84119      8.14379         0.005436     -0.012677     -0.020302
     -1.87060     -0.25788      8.19918         0.021003     -0.040193     -0.012579
     -1.86493     -0.30792     11.36281         0.012398     -0.021883      0.003088
     -0.65588      5.02423      6.37461         0.007570      0.004064     -0.023294
     -0.61345      1.96378      6.46960        -0.018336      0.009114     -0.013420
     -0.57949      1.97316      3.34540        -0.020822      0.005853      0.013029
      0.72592     -1.94357      8.22613         0.002241     -0.014996      0.014783
      0.75465     -1.94331     11.43877        -0.005100     -0.005257      0.010300
      0.88977     -5.00030      8.31269         0.050112     -0.005138      0.032112
      2.09577      0.24330      3.34987         0.040358      0.077143     -0.046779
      4.93330      1.88102      6.46212         0.031073      0.007637     -0.001814
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.03794169 eV

  ML energy  without entropy=     -320.03794169  ML energy(sigma->0) =     -320.03794169

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.68925480 E(eV): -.32003794E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      417  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.51769   -11.35127   -11.33755     1.37801    -0.67876    -0.20044
  in kB     -24.92684   -22.60410   -22.57680     2.74408    -1.35164    -0.39915
  external pressure =      -23.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.37 kB
  Total+kin.   -24.927     -22.604     -22.577       2.744      -1.352      -0.399
  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)
 -----------------------------------------------------------------------------------
      2.13048      0.24250      6.55859         0.027579      0.058875      0.075725
     -3.75666      2.56535      9.57342        -0.213976     -0.098475     -0.152982
      1.39424     -1.93911      4.82895         0.036388      0.097332      0.029602
      0.35681     -1.88775      5.18256         0.012954      0.032571      0.018622
      1.44870     -2.33143      3.81332        -0.008584      0.021668      0.007151
      2.00779     -2.53084      5.51189         0.012213      0.016005     -0.001252
     -5.02684     -1.77030      9.71233         0.001680     -0.019594     -0.012136
     -4.20264     -3.38203      7.78785        -0.002820     -0.006618     -0.014302
     -3.33204     -0.87738      7.86632         0.006796     -0.011366     -0.004424
     -1.73779      0.10560      9.79038         0.035621     -0.046124     -0.004116
     -1.74689      1.33868      2.42844        -0.003046     -0.012059      0.013468
     -1.70317      1.10320      7.33261         0.013514     -0.026495     -0.012643
     -1.05279      1.90458      4.89513        -0.038727      0.026200     -0.000376
     -0.77396      3.52135      6.96785         0.012497      0.006357      0.002615
     -0.73453     -1.34133      7.77958         0.006491     -0.021950     -0.022811
     -0.52712     -1.04893     11.90504        -0.000661     -0.012938      0.021245
     -4.62061      1.82453      9.66669        -0.224527     -0.175233      0.040847
      0.71826     -3.50076      7.71846         0.008340     -0.007577      0.023860
      0.84486      5.57226      6.65826         0.005004     -0.008574     -0.008993
      0.76809      1.09560      3.11090        -0.007075      0.006608      0.016521
      0.88145     -1.86370      9.83388        -0.007492      0.007250      0.007672
      0.87953      1.42271      6.65603        -0.003853      0.014466     -0.030096
      1.48916     -4.92376      9.80974         0.050117      0.001781      0.011351
      1.92808     -1.14432      7.54417        -0.001223      0.020780      0.026879
      1.95148     -0.55671      4.84101         0.087157      0.082922      0.005437
     -2.09321      1.04161     12.24074         0.002393     -0.019975      0.009705
     -5.85327     -1.33161      7.23837         0.002891     -0.004701     -0.007046
     -1.74072      5.97008      7.14261         0.019201      0.050172     -0.037448
      3.38844      1.18264      3.45093         0.024794      0.021727      0.042664
      3.69723      0.89449      6.58197         0.021482      0.005776     -0.001148
      4.53793      3.38826      6.98952        -0.001773     -0.003381      0.000117
     -4.60303     -1.84122      8.14375         0.005462     -0.012611     -0.020142
     -1.87056     -0.25796      8.19915         0.020992     -0.039985     -0.012527
     -1.86491     -0.30796     11.36282         0.012373     -0.021887      0.002982
     -0.65586      5.02424      6.37456         0.007317      0.004319     -0.022995
     -0.61348      1.96379      6.46957        -0.018275      0.009288     -0.013187
     -0.57953      1.97317      3.34543        -0.020421      0.005801      0.012975
      0.72593     -1.94360      8.22616         0.002441     -0.014671      0.014606
      0.75464     -1.94332     11.43879        -0.005031     -0.005183      0.010327
      0.88987     -5.00031      8.31275         0.050279     -0.004779      0.031640
      2.09585      0.24346      3.34977         0.040379      0.076707     -0.045725
      4.93336      1.88104      6.46211         0.031131      0.007566     -0.001662
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.03890452 eV

  ML energy  without entropy=     -320.03890452  ML energy(sigma->0) =     -320.03890452

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.69138144 E(eV): -.32003890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      418  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.51236   -11.35036   -11.33923     1.38085    -0.67959    -0.19873
  in kB     -24.91621   -22.60230   -22.58014     2.74973    -1.35329    -0.39573
  external pressure =      -23.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.37 kB
  Total+kin.   -24.916     -22.602     -22.580       2.750      -1.353      -0.396
  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)
 -----------------------------------------------------------------------------------
      2.13054      0.24262      6.55875         0.027409      0.058574      0.074755
     -3.75766      2.56489      9.57270        -0.213635     -0.097769     -0.152346
      1.39441     -1.93865      4.82909         0.035497      0.096054      0.029312
      0.35706     -1.88713      5.18291         0.012737      0.032292      0.018539
      1.44855     -2.33102      3.81346        -0.008764      0.021437      0.007056
      2.00803     -2.53053      5.51186         0.011934      0.015667     -0.001311
     -5.02683     -1.77036      9.71229         0.001658     -0.019540     -0.012033
     -4.20265     -3.38205      7.78780        -0.002830     -0.006573     -0.014369
     -3.33201     -0.87742      7.86630         0.006700     -0.011142     -0.004276
     -1.73766      0.10544      9.79036         0.035416     -0.045771     -0.004113
     -1.74690      1.33863      2.42849        -0.002907     -0.012063      0.013462
     -1.70312      1.10310      7.33256         0.013400     -0.026190     -0.012398
     -1.05293      1.90467      4.89513        -0.038395      0.026084     -0.000350
     -0.77392      3.52138      6.96786         0.012117      0.006437      0.002615
     -0.73451     -1.34141      7.77950         0.006391     -0.021986     -0.022780
     -0.52713     -1.04898     11.90512        -0.000671     -0.012916      0.021279
     -4.62140      1.82392      9.66684        -0.223349     -0.174879      0.040889
      0.71829     -3.50078      7.71855         0.008908     -0.007343      0.023412
      0.84488      5.57223      6.65823         0.005019     -0.008632     -0.009036
      0.76807      1.09562      3.11096        -0.006837      0.006614      0.016421
      0.88142     -1.86368      9.83391        -0.007646      0.007200      0.007627
      0.87952      1.42276      6.65593        -0.003804      0.014519     -0.029775
      1.48934     -4.92376      9.80978         0.049890      0.001745      0.011258
      1.92807     -1.14425      7.54426        -0.001249      0.020946      0.026701
      1.95179     -0.55642      4.84103         0.086578      0.081558      0.005436
     -2.09320      1.04154     12.24077         0.002479     -0.019742      0.009376
     -5.85326     -1.33163      7.23834         0.002945     -0.004649     -0.007059
     -1.74065      5.97026      7.14248         0.019252      0.050015     -0.036915
      3.38853      1.18271      3.45109         0.024608      0.022117      0.041801
      3.69731      0.89451      6.58197         0.021385      0.005833     -0.000772
      4.53793      3.38825      6.98952        -0.001587     -0.003354      0.000151
     -4.60302     -1.84125      8.14371         0.005487     -0.012543     -0.019981
     -1.87052     -0.25804      8.19913         0.020979     -0.039774     -0.012473
     -1.86488     -0.30801     11.36282         0.012348     -0.021889      0.002878
     -0.65585      5.02425      6.37452         0.007069      0.004568     -0.022698
     -0.61352      1.96381      6.46955        -0.018211      0.009460     -0.012954
     -0.57957      1.97318      3.34545        -0.020021      0.005750      0.012922
      0.72593     -1.94363      8.22619         0.002636     -0.014346      0.014429
      0.75463     -1.94333     11.43881        -0.004962     -0.005109      0.010352
      0.88997     -5.00032      8.31282         0.050438     -0.004423      0.031168
      2.09593      0.24361      3.34968         0.040400      0.076268     -0.044684
      4.93342      1.88105      6.46211         0.031186      0.007494     -0.001513
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.03986486 eV

  ML energy  without entropy=     -320.03986486  ML energy(sigma->0) =     -320.03986486

      MLFF:  cpu time      0.0097: real time      0.0157
     LOOP+:  cpu time      0.0097: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.69351253 E(eV): -.32003986E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      419  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.50710   -11.34956   -11.34101     1.38369    -0.68041    -0.19699
  in kB     -24.90575   -22.60071   -22.58367     2.75539    -1.35492    -0.39228
  external pressure =      -23.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.36 kB
  Total+kin.   -24.905     -22.601     -22.584       2.756      -1.355      -0.392
  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)
 -----------------------------------------------------------------------------------
      2.13060      0.24275      6.55890         0.027237      0.058272      0.073792
     -3.75866      2.56442      9.57198        -0.213288     -0.097072     -0.151711
      1.39459     -1.93819      4.82923         0.034612      0.094792      0.029022
      0.35730     -1.88652      5.18326         0.012522      0.032016      0.018455
      1.44838     -2.33061      3.81359        -0.008941      0.021209      0.006961
      2.00826     -2.53023      5.51184         0.011657      0.015332     -0.001370
     -5.02682     -1.77043      9.71224         0.001634     -0.019483     -0.011930
     -4.20266     -3.38208      7.78775        -0.002839     -0.006528     -0.014433
     -3.33199     -0.87746      7.86629         0.006605     -0.010918     -0.004129
     -1.73753      0.10528      9.79035         0.035213     -0.045419     -0.004110
     -1.74691      1.33859      2.42854        -0.002768     -0.012067      0.013453
     -1.70307      1.10301      7.33252         0.013289     -0.025887     -0.012155
     -1.05306      1.90476      4.89513        -0.038060      0.025968     -0.000324
     -0.77388      3.52140      6.96787         0.011738      0.006514      0.002616
     -0.73449     -1.34149      7.77942         0.006292     -0.022019     -0.022746
     -0.52713     -1.04903     11.90519        -0.000680     -0.012893      0.021311
     -4.62219      1.82330      9.66698        -0.222169     -0.174527      0.040931
      0.71832     -3.50081      7.71863         0.009476     -0.007111      0.022968
      0.84490      5.57220      6.65820         0.005034     -0.008689     -0.009077
      0.76804      1.09565      3.11102        -0.006600      0.006617      0.016332
      0.88140     -1.86365      9.83394        -0.007799      0.007149      0.007581
      0.87950      1.42281      6.65582        -0.003756      0.014571     -0.029460
      1.48951     -4.92375      9.80982         0.049658      0.001707      0.011163
      1.92807     -1.14418      7.54436        -0.001275      0.021110      0.026525
      1.95209     -0.55613      4.84105         0.086000      0.080210      0.005434
     -2.09319      1.04147     12.24081         0.002562     -0.019511      0.009050
     -5.85325     -1.33165      7.23832         0.002999     -0.004598     -0.007073
     -1.74059      5.97043      7.14235         0.019302      0.049853     -0.036385
      3.38862      1.18279      3.45124         0.024422      0.022500      0.040952
      3.69739      0.89453      6.58196         0.021286      0.005889     -0.000405
      4.53792      3.38824      6.98952        -0.001400     -0.003328      0.000185
     -4.60300     -1.84127      8.14367         0.005510     -0.012474     -0.019820
     -1.87048     -0.25812      8.19910         0.020963     -0.039560     -0.012418
     -1.86486     -0.30805     11.36283         0.012323     -0.021888      0.002773
     -0.65583      5.02425      6.37447         0.006826      0.004811     -0.022406
     -0.61356      1.96383      6.46952        -0.018145      0.009630     -0.012723
     -0.57961      1.97319      3.34548        -0.019623      0.005700      0.012869
      0.72594     -1.94366      8.22622         0.002828     -0.014021      0.014251
      0.75462     -1.94334     11.43883        -0.004893     -0.005035      0.010374
      0.89007     -5.00033      8.31288         0.050589     -0.004070      0.030697
      2.09601      0.24377      3.34959         0.040420      0.075825     -0.043655
      4.93349      1.88107      6.46211         0.031239      0.007422     -0.001366
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.04082270 eV

  ML energy  without entropy=     -320.04082270  ML energy(sigma->0) =     -320.04082270

      MLFF:  cpu time      0.0097: real time      0.0153
     LOOP+:  cpu time      0.0097: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.69564807 E(eV): -.32004082E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      420  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.50193   -11.34887   -11.34289     1.38653    -0.68121    -0.19525
  in kB     -24.89545   -22.59932   -22.58741     2.76105    -1.35652    -0.38880
  external pressure =      -23.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.36 kB
  Total+kin.   -24.895     -22.599     -22.587       2.761      -1.356      -0.389
  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)
 -----------------------------------------------------------------------------------
      2.13065      0.24287      6.55906         0.027065      0.057971      0.072837
     -3.75968      2.56396      9.57126        -0.212937     -0.096382     -0.151076
      1.39475     -1.93773      4.82936         0.033733      0.093546      0.028731
      0.35754     -1.88591      5.18361         0.012307      0.031742      0.018370
      1.44822     -2.33020      3.81373        -0.009117      0.020984      0.006866
      2.00848     -2.52993      5.51181         0.011382      0.015002     -0.001428
     -5.02682     -1.77050      9.71220         0.001609     -0.019424     -0.011827
     -4.20267     -3.38210      7.78770        -0.002846     -0.006481     -0.014494
     -3.33197     -0.87750      7.86627         0.006510     -0.010695     -0.003981
     -1.73741      0.10511      9.79033         0.035010     -0.045068     -0.004106
     -1.74692      1.33855      2.42859        -0.002628     -0.012070      0.013441
     -1.70303      1.10291      7.33247         0.013180     -0.025585     -0.011912
     -1.05320      1.90486      4.89513        -0.037722      0.025851     -0.000297
     -0.77383      3.52142      6.96788         0.011359      0.006590      0.002618
     -0.73447     -1.34157      7.77933         0.006192     -0.022049     -0.022711
     -0.52713     -1.04907     11.90527        -0.000689     -0.012869      0.021340
     -4.62299      1.82267      9.66713        -0.220989     -0.174177      0.040975
      0.71835     -3.50084      7.71871         0.010043     -0.006879      0.022527
      0.84492      5.57217      6.65817         0.005049     -0.008743     -0.009117
      0.76802      1.09567      3.11107        -0.006365      0.006618      0.016253
      0.88137     -1.86363      9.83396        -0.007952      0.007099      0.007535
      0.87949      1.42287      6.65571        -0.003707      0.014620     -0.029151
      1.48969     -4.92375      9.80986         0.049420      0.001666      0.011069
      1.92807     -1.14410      7.54445        -0.001299      0.021270      0.026349
      1.95240     -0.55584      4.84107         0.085422      0.078878      0.005432
     -2.09318      1.04140     12.24084         0.002644     -0.019282      0.008727
     -5.85324     -1.33166      7.23829         0.003052     -0.004546     -0.007086
     -1.74052      5.97061      7.14221         0.019351      0.049686     -0.035859
      3.38871      1.18287      3.45139         0.024237      0.022875      0.040116
      3.69746      0.89455      6.58196         0.021185      0.005945     -0.000047
      4.53792      3.38822      6.98952        -0.001213     -0.003302      0.000218
     -4.60299     -1.84130      8.14363         0.005532     -0.012403     -0.019658
     -1.87043     -0.25820      8.19908         0.020945     -0.039344     -0.012362
     -1.86483     -0.30810     11.36283         0.012299     -0.021885      0.002669
     -0.65582      5.02426      6.37443         0.006589      0.005047     -0.022117
     -0.61359      1.96385      6.46949        -0.018077      0.009799     -0.012492
     -0.57965      1.97320      3.34550        -0.019226      0.005650      0.012817
      0.72594     -1.94369      8.22625         0.003016     -0.013698      0.014074
      0.75461     -1.94335     11.43885        -0.004823     -0.004963      0.010394
      0.89017     -5.00034      8.31294         0.050731     -0.003721      0.030227
      2.09609      0.24392      3.34950         0.040440      0.075379     -0.042640
      4.93355      1.88108      6.46210         0.031288      0.007348     -0.001222
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.04177805 eV

  ML energy  without entropy=     -320.04177805  ML energy(sigma->0) =     -320.04177805

      MLFF:  cpu time      0.0107: real time      0.0121
     LOOP+:  cpu time      0.0107: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.69778806 E(eV): -.32004178E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      421  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.49688   -11.34842   -11.34491     1.38930    -0.68209    -0.19353
  in kB     -24.88540   -22.59843   -22.59145     2.76655    -1.35827    -0.38538
  external pressure =      -23.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.36 kB
  Total+kin.   -24.885     -22.598     -22.591       2.767      -1.358      -0.385
  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)
 -----------------------------------------------------------------------------------
      2.13071      0.24300      6.55922         0.026891      0.057668      0.071891
     -3.76070      2.56350      9.57053        -0.212600     -0.095736     -0.150464
      1.39492     -1.93728      4.82950         0.032860      0.092316      0.028439
      0.35778     -1.88530      5.18396         0.012094      0.031470      0.018283
      1.44805     -2.32980      3.81386        -0.009291      0.020761      0.006772
      2.00871     -2.52964      5.51179         0.011108      0.014677     -0.001487
     -5.02681     -1.77057      9.71216         0.001583     -0.019362     -0.011724
     -4.20268     -3.38212      7.78764        -0.002852     -0.006434     -0.014551
     -3.33194     -0.87754      7.86626         0.006415     -0.010473     -0.003834
     -1.73728      0.10495      9.79032         0.034808     -0.044718     -0.004102
     -1.74693      1.33851      2.42863        -0.002487     -0.012072      0.013428
     -1.70298      1.10282      7.33243         0.013074     -0.025285     -0.011670
     -1.05334      1.90495      4.89513        -0.037382      0.025734     -0.000271
     -0.77379      3.52144      6.96789         0.010982      0.006664      0.002621
     -0.73444     -1.34165      7.77925         0.006092     -0.022077     -0.022674
     -0.52713     -1.04912     11.90534        -0.000697     -0.012846      0.021366
     -4.62379      1.82205      9.66727        -0.219807     -0.173829      0.041021
      0.71838     -3.50086      7.71880         0.010610     -0.006649      0.022090
      0.84494      5.57214      6.65814         0.005064     -0.008796     -0.009156
      0.76799      1.09570      3.11113        -0.006133      0.006616      0.016184
      0.88134     -1.86360      9.83399        -0.008104      0.007050      0.007488
      0.87948      1.42292      6.65561        -0.003659      0.014667     -0.028849
      1.48987     -4.92374      9.80990         0.049177      0.001624      0.010973
      1.92806     -1.14403      7.54455        -0.001323      0.021428      0.026175
      1.95271     -0.55555      4.84109         0.084844      0.077560      0.005428
     -2.09317      1.04133     12.24087         0.002723     -0.019054      0.008406
     -5.85323     -1.33168      7.23826         0.003124     -0.004457     -0.007077
     -1.74045      5.97079      7.14208         0.019398      0.049515     -0.035337
      3.38879      1.18295      3.45153         0.024053      0.023243      0.039294
      3.69754      0.89458      6.58196         0.021082      0.006000      0.000301
      4.53791      3.38821      6.98952        -0.001025     -0.003276      0.000252
     -4.60298     -1.84132      8.14359         0.005552     -0.012331     -0.019495
     -1.87039     -0.25828      8.19905         0.020924     -0.039126     -0.012305
     -1.86481     -0.30814     11.36284         0.012275     -0.021880      0.002566
     -0.65580      5.02427      6.37438         0.006357      0.005277     -0.021831
     -0.61363      1.96387      6.46947        -0.018008      0.009966     -0.012263
     -0.57969      1.97322      3.34553        -0.018829      0.005601      0.012766
      0.72595     -1.94372      8.22628         0.003200     -0.013375      0.013897
      0.75460     -1.94336     11.43887        -0.004754     -0.004891      0.010411
      0.89027     -5.00035      8.31301         0.050866     -0.003377      0.029758
      2.09618      0.24408      3.34941         0.040460      0.074930     -0.041638
      4.93361      1.88110      6.46210         0.031335      0.007273     -0.001080
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.04273098 eV

  ML energy  without entropy=     -320.04273098  ML energy(sigma->0) =     -320.04273098

      MLFF:  cpu time      0.0109: real time      0.0117
     LOOP+:  cpu time      0.0109: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.69993248 E(eV): -.32004273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      422  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.49186   -11.34796   -11.34699     1.39213    -0.68290    -0.19179
  in kB     -24.87540   -22.59752   -22.59559     2.77219    -1.35988    -0.38191
  external pressure =      -23.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.36 kB
  Total+kin.   -24.875     -22.597     -22.595       2.772      -1.360      -0.382
  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)
 -----------------------------------------------------------------------------------
      2.13077      0.24312      6.55938         0.026716      0.057366      0.070953
     -3.76172      2.56303      9.56980        -0.212236     -0.095063     -0.149838
      1.39508     -1.93683      4.82964         0.031994      0.091102      0.028146
      0.35802     -1.88468      5.18432         0.011881      0.031201      0.018195
      1.44787     -2.32939      3.81399        -0.009463      0.020541      0.006677
      2.00893     -2.52935      5.51176         0.010836      0.014356     -0.001546
     -5.02681     -1.77064      9.71212         0.001556     -0.019298     -0.011621
     -4.20269     -3.38215      7.78759        -0.002856     -0.006386     -0.014606
     -3.33192     -0.87758      7.86624         0.006320     -0.010252     -0.003686
     -1.73716      0.10479      9.79030         0.034607     -0.044368     -0.004097
     -1.74694      1.33846      2.42868        -0.002347     -0.012074      0.013412
     -1.70293      1.10273      7.33239         0.012970     -0.024985     -0.011429
     -1.05347      1.90504      4.89513        -0.037040      0.025615     -0.000244
     -0.77375      3.52147      6.96790         0.010610      0.006739      0.002623
     -0.73442     -1.34173      7.77917         0.005992     -0.022103     -0.022636
     -0.52714     -1.04916     11.90542        -0.000705     -0.012821      0.021389
     -4.62459      1.82142      9.66742        -0.218637     -0.173493      0.041072
      0.71842     -3.50089      7.71888         0.011176     -0.006419      0.021656
      0.84495      5.57210      6.65810         0.005078     -0.008847     -0.009195
      0.76797      1.09572      3.11119        -0.005902      0.006613      0.016124
      0.88131     -1.86357      9.83402        -0.008256      0.007001      0.007441
      0.87946      1.42297      6.65550        -0.003610      0.014713     -0.028552
      1.49005     -4.92373      9.80994         0.048929      0.001581      0.010877
      1.92806     -1.14395      7.54464        -0.001346      0.021583      0.026002
      1.95302     -0.55526      4.84111         0.084266      0.076257      0.005424
     -2.09316      1.04126     12.24091         0.002799     -0.018828      0.008089
     -5.85322     -1.33170      7.23824         0.003179     -0.004395     -0.007085
     -1.74038      5.97097      7.14195         0.019443      0.049338     -0.034818
      3.38888      1.18303      3.45168         0.023868      0.023603      0.038485
      3.69761      0.89460      6.58196         0.020977      0.006056      0.000640
      4.53791      3.38820      6.98952        -0.000835     -0.003250      0.000286
     -4.60297     -1.84135      8.14355         0.005572     -0.012257     -0.019332
     -1.87035     -0.25836      8.19903         0.020901     -0.038905     -0.012247
     -1.86478     -0.30819     11.36285         0.012252     -0.021872      0.002463
     -0.65579      5.02428      6.37433         0.006130      0.005501     -0.021549
     -0.61367      1.96389      6.46944        -0.017936      0.010131     -0.012035
     -0.57973      1.97323      3.34556        -0.018435      0.005552      0.012715
      0.72595     -1.94375      8.22631         0.003381     -0.013053      0.013720
      0.75459     -1.94337     11.43890        -0.004682     -0.004819      0.010427
      0.89038     -5.00035      8.31307         0.050992     -0.003035      0.029290
      2.09626      0.24423      3.34932         0.040479      0.074478     -0.040648
      4.93368      1.88111      6.46210         0.031380      0.007197     -0.000941
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.04368148 eV

  ML energy  without entropy=     -320.04368148  ML energy(sigma->0) =     -320.04368148

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.70208138 E(eV): -.32004368E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      423  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.48690   -11.34764   -11.34918     1.39492    -0.68371    -0.19004
  in kB     -24.86552   -22.59688   -22.59995     2.77775    -1.36149    -0.37843
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.865     -22.597     -22.600       2.778      -1.361      -0.378
  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)
 -----------------------------------------------------------------------------------
      2.13083      0.24324      6.55953         0.026540      0.057063      0.070023
     -3.76276      2.56257      9.56907        -0.211863     -0.094405     -0.149219
      1.39524     -1.93638      4.82978         0.031133      0.089904      0.027853
      0.35826     -1.88407      5.18467         0.011670      0.030933      0.018106
      1.44769     -2.32899      3.81412        -0.009633      0.020324      0.006584
      2.00914     -2.52906      5.51173         0.010566      0.014040     -0.001605
     -5.02680     -1.77071      9.71207         0.001527     -0.019231     -0.011518
     -4.20270     -3.38217      7.78754        -0.002859     -0.006338     -0.014658
     -3.33189     -0.87762      7.86623         0.006226     -0.010031     -0.003539
     -1.73703      0.10463      9.79029         0.034408     -0.044020     -0.004092
     -1.74695      1.33842      2.42873        -0.002205     -0.012074      0.013394
     -1.70288      1.10264      7.33234         0.012869     -0.024687     -0.011190
     -1.05361      1.90514      4.89513        -0.036695      0.025496     -0.000216
     -0.77371      3.52149      6.96791         0.010236      0.006809      0.002628
     -0.73440     -1.34181      7.77909         0.005892     -0.022126     -0.022595
     -0.52714     -1.04921     11.90550        -0.000712     -0.012797      0.021410
     -4.62539      1.82078      9.66757        -0.217463     -0.173158      0.041121
      0.71846     -3.50091      7.71896         0.011741     -0.006191      0.021226
      0.84497      5.57207      6.65807         0.005092     -0.008896     -0.009233
      0.76795      1.09574      3.11125        -0.005673      0.006607      0.016075
      0.88128     -1.86355      9.83405        -0.008407      0.006952      0.007393
      0.87945      1.42302      6.65540        -0.003562      0.014757     -0.028261
      1.49023     -4.92373      9.80998         0.048676      0.001535      0.010781
      1.92805     -1.14387      7.54474        -0.001368      0.021734      0.025830
      1.95333     -0.55498      4.84113         0.083689      0.074969      0.005419
     -2.09315      1.04119     12.24094         0.002873     -0.018603      0.007774
     -5.85321     -1.33171      7.23821         0.003236     -0.004327     -0.007090
     -1.74031      5.97115      7.14183         0.019487      0.049158     -0.034303
      3.38897      1.18311      3.45182         0.023685      0.023955      0.037689
      3.69769      0.89462      6.58196         0.020871      0.006110      0.000970
      4.53790      3.38819      6.98952        -0.000646     -0.003225      0.000319
     -4.60296     -1.84137      8.14351         0.005590     -0.012181     -0.019168
     -1.87030     -0.25844      8.19900         0.020876     -0.038682     -0.012188
     -1.86476     -0.30823     11.36285         0.012229     -0.021862      0.002360
     -0.65578      5.02429      6.37429         0.005908      0.005719     -0.021270
     -0.61371      1.96391      6.46942        -0.017863      0.010295     -0.011808
     -0.57977      1.97324      3.34558        -0.018041      0.005504      0.012665
      0.72596     -1.94378      8.22634         0.003558     -0.012732      0.013543
      0.75458     -1.94338     11.43892        -0.004616     -0.004745      0.010443
      0.89048     -5.00036      8.31313         0.051110     -0.002698      0.028823
      2.09634      0.24439      3.34923         0.040498      0.074023     -0.039672
      4.93374      1.88113      6.46210         0.031421      0.007120     -0.000804
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.04462956 eV

  ML energy  without entropy=     -320.04462956  ML energy(sigma->0) =     -320.04462956

      MLFF:  cpu time      0.0112: real time      0.0115
     LOOP+:  cpu time      0.0112: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.70423474 E(eV): -.32004463E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      424  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.48209   -11.34749   -11.35148     1.39769    -0.68454    -0.18828
  in kB     -24.85595   -22.59658   -22.60453     2.78325    -1.36314    -0.37493
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.856     -22.596     -22.604       2.783      -1.363      -0.375
  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)
 -----------------------------------------------------------------------------------
      2.13089      0.24337      6.55969         0.026363      0.056760      0.069101
     -3.76380      2.56210      9.56834        -0.211492     -0.093755     -0.148603
      1.39540     -1.93594      4.82992         0.030278      0.088722      0.027559
      0.35849     -1.88346      5.18503         0.011460      0.030668      0.018016
      1.44750     -2.32859      3.81425        -0.009801      0.020109      0.006490
      2.00935     -2.52878      5.51170         0.010297      0.013727     -0.001663
     -5.02679     -1.77079      9.71203         0.001498     -0.019162     -0.011416
     -4.20271     -3.38219      7.78748        -0.002861     -0.006289     -0.014706
     -3.33187     -0.87765      7.86622         0.006131     -0.009811     -0.003392
     -1.73690      0.10446      9.79027         0.034209     -0.043672     -0.004086
     -1.74696      1.33837      2.42878        -0.002064     -0.012074      0.013373
     -1.70284      1.10255      7.33230         0.012770     -0.024390     -0.010951
     -1.05375      1.90523      4.89512        -0.036349      0.025377     -0.000189
     -0.77367      3.52152      6.96792         0.009863      0.006878      0.002635
     -0.73438     -1.34189      7.77901         0.005792     -0.022146     -0.022553
     -0.52714     -1.04926     11.90558        -0.000720     -0.012772      0.021428
     -4.62619      1.82015      9.66772        -0.216288     -0.172825      0.041172
      0.71850     -3.50093      7.71904         0.012305     -0.005964      0.020800
      0.84499      5.57204      6.65804         0.005105     -0.008943     -0.009269
      0.76793      1.09577      3.11131        -0.005446      0.006600      0.016034
      0.88125     -1.86352      9.83407        -0.008557      0.006903      0.007345
      0.87944      1.42308      6.65529        -0.003513      0.014800     -0.027975
      1.49041     -4.92372      9.81002         0.048418      0.001488      0.010684
      1.92805     -1.14379      7.54483        -0.001390      0.021883      0.025659
      1.95364     -0.55470      4.84115         0.083112      0.073696      0.005414
     -2.09314      1.04112     12.24097         0.002945     -0.018380      0.007462
     -5.85320     -1.33173      7.23819         0.003295     -0.004251     -0.007091
     -1.74024      5.97133      7.14170         0.019530      0.048973     -0.033792
      3.38906      1.18320      3.45196         0.023502      0.024300      0.036907
      3.69777      0.89464      6.58196         0.020764      0.006165      0.001290
      4.53790      3.38818      6.98953        -0.000455     -0.003199      0.000353
     -4.60295     -1.84140      8.14346         0.005607     -0.012104     -0.019003
     -1.87026     -0.25853      8.19898         0.020849     -0.038458     -0.012128
     -1.86473     -0.30828     11.36286         0.012206     -0.021849      0.002259
     -0.65576      5.02431      6.37424         0.005692      0.005931     -0.020995
     -0.61374      1.96393      6.46939        -0.017788      0.010456     -0.011583
     -0.57981      1.97325      3.34561        -0.017650      0.005457      0.012616
      0.72597     -1.94380      8.22637         0.003732     -0.012412      0.013367
      0.75457     -1.94339     11.43894        -0.004542     -0.004674      0.010455
      0.89059     -5.00037      8.31319         0.051220     -0.002365      0.028357
      2.09643      0.24454      3.34915         0.040516      0.073565     -0.038708
      4.93381      1.88114      6.46210         0.031456      0.007036     -0.000672
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.04557524 eV

  ML energy  without entropy=     -320.04557524  ML energy(sigma->0) =     -320.04557524

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.70639257 E(eV): -.32004558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      425  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.47736   -11.34744   -11.35388     1.40046    -0.68536    -0.18652
  in kB     -24.84652   -22.59649   -22.60930     2.78877    -1.36479    -0.37143
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.846     -22.596     -22.609       2.789      -1.365      -0.371
  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)
 -----------------------------------------------------------------------------------
      2.13095      0.24350      6.55984         0.026185      0.056457      0.068187
     -3.76484      2.56164      9.56760        -0.211124     -0.093124     -0.147993
      1.39555     -1.93549      4.83005         0.029429      0.087556      0.027265
      0.35872     -1.88285      5.18539         0.011250      0.030405      0.017925
      1.44731     -2.32818      3.81438        -0.009967      0.019898      0.006397
      2.00956     -2.52851      5.51167         0.010030      0.013420     -0.001721
     -5.02679     -1.77086      9.71199         0.001467     -0.019091     -0.011313
     -4.20272     -3.38222      7.78743        -0.002862     -0.006239     -0.014752
     -3.33185     -0.87769      7.86620         0.006038     -0.009592     -0.003245
     -1.73677      0.10430      9.79026         0.034012     -0.043325     -0.004080
     -1.74696      1.33833      2.42883        -0.001922     -0.012073      0.013351
     -1.70279      1.10245      7.33226         0.012674     -0.024095     -0.010714
     -1.05388      1.90533      4.89512        -0.036001      0.025256     -0.000161
     -0.77363      3.52154      6.96793         0.009493      0.006946      0.002642
     -0.73435     -1.34197      7.77892         0.005692     -0.022164     -0.022510
     -0.52714     -1.04931     11.90566        -0.000726     -0.012747      0.021443
     -4.62700      1.81950      9.66787        -0.215112     -0.172494      0.041225
      0.71854     -3.50096      7.71912         0.012868     -0.005738      0.020377
      0.84501      5.57201      6.65800         0.005119     -0.008989     -0.009305
      0.76790      1.09579      3.11137        -0.005222      0.006590      0.016002
      0.88122     -1.86350      9.83410        -0.008707      0.006855      0.007297
      0.87942      1.42313      6.65519        -0.003464      0.014841     -0.027695
      1.49059     -4.92372      9.81006         0.048155      0.001439      0.010587
      1.92804     -1.14371      7.54493        -0.001411      0.022029      0.025490
      1.95395     -0.55442      4.84117         0.082535      0.072438      0.005408
     -2.09313      1.04105     12.24099         0.003014     -0.018159      0.007153
     -5.85318     -1.33174      7.23816         0.003355     -0.004168     -0.007089
     -1.74016      5.97151      7.14157         0.019571      0.048784     -0.033285
      3.38915      1.18329      3.45210         0.023320      0.024638      0.036137
      3.69785      0.89466      6.58196         0.020654      0.006219      0.001601
      4.53790      3.38816      6.98953        -0.000264     -0.003174      0.000386
     -4.60294     -1.84142      8.14342         0.005623     -0.012026     -0.018837
     -1.87022     -0.25861      8.19895         0.020819     -0.038231     -0.012067
     -1.86471     -0.30832     11.36286         0.012184     -0.021835      0.002158
     -0.65575      5.02432      6.37420         0.005481      0.006137     -0.020723
     -0.61378      1.96395      6.46937        -0.017711      0.010615     -0.011358
     -0.57985      1.97326      3.34564        -0.017259      0.005410      0.012568
      0.72597     -1.94383      8.22640         0.003902     -0.012093      0.013190
      0.75456     -1.94340     11.43896        -0.004466     -0.004603      0.010466
      0.89070     -5.00037      8.31325         0.051323     -0.002035      0.027893
      2.09651      0.24470      3.34907         0.040534      0.073105     -0.037757
      4.93388      1.88116      6.46209         0.031492      0.006957     -0.000540
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.04651849 eV

  ML energy  without entropy=     -320.04651849  ML energy(sigma->0) =     -320.04651849

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.70855476 E(eV): -.32004652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      426  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.47270   -11.34750   -11.35637     1.40322    -0.68618    -0.18475
  in kB     -24.83724   -22.59661   -22.61426     2.79427    -1.36641    -0.36791
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.837     -22.596     -22.614       2.794      -1.366      -0.368
  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)
 -----------------------------------------------------------------------------------
      2.13100      0.24362      6.55999         0.026006      0.056154      0.067282
     -3.76589      2.56117      9.56686        -0.210750     -0.092497     -0.147385
      1.39570     -1.93505      4.83019         0.028587      0.086404      0.026970
      0.35895     -1.88224      5.18575         0.011042      0.030144      0.017832
      1.44712     -2.32778      3.81451        -0.010131      0.019689      0.006304
      2.00977     -2.52823      5.51164         0.009765      0.013116     -0.001780
     -5.02678     -1.77093      9.71195         0.001435     -0.019017     -0.011210
     -4.20273     -3.38224      7.78738        -0.002861     -0.006188     -0.014794
     -3.33183     -0.87773      7.86619         0.005944     -0.009374     -0.003099
     -1.73665      0.10414      9.79024         0.033816     -0.042980     -0.004074
     -1.74697      1.33828      2.42888        -0.001779     -0.012071      0.013326
     -1.70274      1.10236      7.33222         0.012581     -0.023801     -0.010478
     -1.05402      1.90542      4.89512        -0.035652      0.025136     -0.000134
     -0.77360      3.52157      6.96794         0.009125      0.007012      0.002650
     -0.73433     -1.34205      7.77884         0.005592     -0.022179     -0.022465
     -0.52715     -1.04935     11.90574        -0.000732     -0.012721      0.021456
     -4.62780      1.81886      9.66803        -0.213939     -0.172168      0.041280
      0.71859     -3.50098      7.71919         0.013429     -0.005513      0.019958
      0.84503      5.57197      6.65797         0.005132     -0.009033     -0.009340
      0.76788      1.09582      3.11143        -0.004999      0.006578      0.015979
      0.88119     -1.86347      9.83413        -0.008856      0.006807      0.007248
      0.87941      1.42319      6.65508        -0.003416      0.014880     -0.027421
      1.49077     -4.92371      9.81010         0.047888      0.001389      0.010489
      1.92804     -1.14363      7.54502        -0.001431      0.022173      0.025321
      1.95426     -0.55415      4.84119         0.081958      0.071195      0.005401
     -2.09312      1.04098     12.24102         0.003081     -0.017940      0.006847
     -5.85317     -1.33176      7.23813         0.003413     -0.004086     -0.007088
     -1.74009      5.97170      7.14144         0.019610      0.048590     -0.032782
      3.38923      1.18338      3.45224         0.023138      0.024968      0.035380
      3.69792      0.89469      6.58197         0.020543      0.006273      0.001904
      4.53790      3.38815      6.98953        -0.000072     -0.003149      0.000419
     -4.60292     -1.84145      8.14338         0.005639     -0.011946     -0.018671
     -1.87017     -0.25869      8.19892         0.020787     -0.038002     -0.012005
     -1.86468     -0.30837     11.36287         0.012162     -0.021818      0.002057
     -0.65574      5.02433      6.37415         0.005274      0.006337     -0.020455
     -0.61382      1.96398      6.46934        -0.017632      0.010773     -0.011135
     -0.57988      1.97327      3.34566        -0.016871      0.005364      0.012520
      0.72598     -1.94386      8.22642         0.004069     -0.011776      0.013014
      0.75455     -1.94341     11.43898        -0.004390     -0.004532      0.010475
      0.89081     -5.00038      8.31331         0.051417     -0.001710      0.027430
      2.09660      0.24486      3.34898         0.040551      0.072642     -0.036818
      4.93394      1.88117      6.46209         0.031525      0.006877     -0.000412
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.04745940 eV

  ML energy  without entropy=     -320.04745940  ML energy(sigma->0) =     -320.04745940

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.71072143 E(eV): -.32004746E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      427  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.46812   -11.34767   -11.35894     1.40598    -0.68699    -0.18298
  in kB     -24.82812   -22.59693   -22.61939     2.79977    -1.36802    -0.36436
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.828     -22.597     -22.619       2.800      -1.368      -0.364
  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)
 -----------------------------------------------------------------------------------
      2.13106      0.24375      6.56014         0.025827      0.055851      0.066384
     -3.76695      2.56070      9.56612        -0.210366     -0.091872     -0.146778
      1.39585     -1.93461      4.83033         0.027750      0.085269      0.026675
      0.35917     -1.88163      5.18611         0.010835      0.029886      0.017738
      1.44692     -2.32738      3.81464        -0.010293      0.019482      0.006212
      2.00997     -2.52796      5.51160         0.009502      0.012817     -0.001838
     -5.02678     -1.77100      9.71190         0.001402     -0.018941     -0.011108
     -4.20274     -3.38226      7.78732        -0.002859     -0.006137     -0.014834
     -3.33180     -0.87776      7.86618         0.005851     -0.009156     -0.002952
     -1.73652      0.10397      9.79023         0.033621     -0.042635     -0.004067
     -1.74698      1.33824      2.42893        -0.001636     -0.012068      0.013298
     -1.70269      1.10227      7.33218         0.012490     -0.023509     -0.010242
     -1.05415      1.90552      4.89512        -0.035302      0.025015     -0.000106
     -0.77356      3.52159      6.96795         0.008760      0.007077      0.002658
     -0.73431     -1.34214      7.77875         0.005493     -0.022192     -0.022418
     -0.52715     -1.04940     11.90582        -0.000738     -0.012696      0.021466
     -4.62861      1.81821      9.66818        -0.212767     -0.171845      0.041337
      0.71864     -3.50100      7.71927         0.013989     -0.005290      0.019543
      0.84505      5.57194      6.65793         0.005144     -0.009075     -0.009374
      0.76786      1.09584      3.11149        -0.004779      0.006565      0.015965
      0.88116     -1.86345      9.83415        -0.009004      0.006760      0.007200
      0.87940      1.42324      6.65498        -0.003367      0.014918     -0.027152
      1.49095     -4.92371      9.81014         0.047617      0.001337      0.010391
      1.92803     -1.14355      7.54512        -0.001450      0.022313      0.025154
      1.95457     -0.55387      4.84121         0.081382      0.069966      0.005393
     -2.09311      1.04091     12.24105         0.003145     -0.017723      0.006544
     -5.85316     -1.33178      7.23811         0.003467     -0.004007     -0.007089
     -1.74002      5.97188      7.14132         0.019648      0.048393     -0.032282
      3.38932      1.18347      3.45238         0.022957      0.025291      0.034636
      3.69800      0.89471      6.58198         0.020431      0.006326      0.002197
      4.53789      3.38814      6.98953         0.000121     -0.003123      0.000453
     -4.60291     -1.84148      8.14334         0.005653     -0.011865     -0.018504
     -1.87013     -0.25877      8.19890         0.020753     -0.037771     -0.011941
     -1.86465     -0.30842     11.36287         0.012141     -0.021799      0.001957
     -0.65573      5.02434      6.37411         0.005073      0.006530     -0.020190
     -0.61386      1.96400      6.46932        -0.017552      0.010928     -0.010914
     -0.57992      1.97329      3.34569        -0.016485      0.005319      0.012473
      0.72599     -1.94388      8.22645         0.004232     -0.011460      0.012839
      0.75454     -1.94342     11.43901        -0.004312     -0.004461      0.010483
      0.89092     -5.00038      8.31337         0.051504     -0.001388      0.026969
      2.09669      0.24501      3.34890         0.040567      0.072177     -0.035892
      4.93401      1.88119      6.46209         0.031555      0.006795     -0.000286
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.04839792 eV

  ML energy  without entropy=     -320.04839792  ML energy(sigma->0) =     -320.04839792

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.71289247 E(eV): -.32004840E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      428  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.46362   -11.34793   -11.36161     1.40874    -0.68778    -0.18119
  in kB     -24.81916   -22.59746   -22.62469     2.80527    -1.36960    -0.36080
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.819     -22.597     -22.625       2.805      -1.370      -0.361
  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)
 -----------------------------------------------------------------------------------
      2.13112      0.24387      6.56030         0.025647      0.055547      0.065495
     -3.76802      2.56023      9.56538        -0.209976     -0.091250     -0.146170
      1.39599     -1.93418      4.83046         0.026920      0.084148      0.026380
      0.35940     -1.88102      5.18647         0.010629      0.029629      0.017644
      1.44671     -2.32699      3.81477        -0.010453      0.019278      0.006120
      2.01017     -2.52770      5.51157         0.009240      0.012522     -0.001895
     -5.02677     -1.77107      9.71186         0.001368     -0.018863     -0.011006
     -4.20275     -3.38229      7.78726        -0.002856     -0.006086     -0.014870
     -3.33178     -0.87780      7.86617         0.005758     -0.008939     -0.002806
     -1.73639      0.10381      9.79021         0.033427     -0.042292     -0.004060
     -1.74699      1.33819      2.42898        -0.001493     -0.012064      0.013269
     -1.70265      1.10218      7.33214         0.012401     -0.023218     -0.010009
     -1.05429      1.90561      4.89512        -0.034950      0.024894     -0.000078
     -0.77353      3.52162      6.96796         0.008397      0.007140      0.002667
     -0.73429     -1.34222      7.77867         0.005393     -0.022203     -0.022370
     -0.52715     -1.04945     11.90590        -0.000743     -0.012669      0.021474
     -4.62942      1.81756      9.66834        -0.211595     -0.171525      0.041396
      0.71869     -3.50102      7.71935         0.014546     -0.005068      0.019132
      0.84507      5.57191      6.65790         0.005157     -0.009115     -0.009407
      0.76785      1.09587      3.11155        -0.004560      0.006549      0.015958
      0.88112     -1.86342      9.83418        -0.009152      0.006713      0.007151
      0.87939      1.42330      6.65488        -0.003318      0.014955     -0.026888
      1.49113     -4.92370      9.81018         0.047342      0.001284      0.010293
      1.92803     -1.14346      7.54522        -0.001468      0.022450      0.024988
      1.95488     -0.55360      4.84123         0.080806      0.068752      0.005385
     -2.09310      1.04085     12.24107         0.003207     -0.017508      0.006244
     -5.85315     -1.33179      7.23808         0.003517     -0.003931     -0.007093
     -1.73994      5.97206      7.14119         0.019685      0.048192     -0.031787
      3.38941      1.18357      3.45251         0.022777      0.025606      0.033905
      3.69808      0.89473      6.58198         0.020317      0.006379      0.002482
      4.53789      3.38813      6.98953         0.000314     -0.003098      0.000486
     -4.60290     -1.84150      8.14330         0.005666     -0.011782     -0.018336
     -1.87008     -0.25885      8.19887         0.020717     -0.037538     -0.011877
     -1.86463     -0.30846     11.36288         0.012120     -0.021777      0.001858
     -0.65572      5.02436      6.37407         0.004876      0.006718     -0.019928
     -0.61390      1.96402      6.46929        -0.017470      0.011081     -0.010694
     -0.57996      1.97330      3.34572        -0.016100      0.005274      0.012426
      0.72600     -1.94391      8.22648         0.004391     -0.011145      0.012664
      0.75453     -1.94343     11.43903        -0.004233     -0.004390      0.010489
      0.89103     -5.00039      8.31343         0.051584     -0.001070      0.026510
      2.09677      0.24517      3.34882         0.040582      0.071710     -0.034979
      4.93408      1.88120      6.46209         0.031582      0.006711     -0.000163
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.04933410 eV

  ML energy  without entropy=     -320.04933410  ML energy(sigma->0) =     -320.04933410

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.71506798 E(eV): -.32004933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      429  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.45919   -11.34830   -11.36435     1.41150    -0.68856    -0.17939
  in kB     -24.81035   -22.59819   -22.63016     2.81075    -1.37115    -0.35722
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.810     -22.598     -22.630       2.811      -1.371      -0.357
  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)
 -----------------------------------------------------------------------------------
      2.13118      0.24400      6.56045         0.025466      0.055244      0.064614
     -3.76909      2.55977      9.56463        -0.209581     -0.090632     -0.145563
      1.39614     -1.93374      4.83060         0.026096      0.083042      0.026085
      0.35962     -1.88041      5.18683         0.010425      0.029375      0.017548
      1.44650     -2.32659      3.81490        -0.010611      0.019077      0.006029
      2.01036     -2.52744      5.51153         0.008980      0.012231     -0.001953
     -5.02677     -1.77114      9.71182         0.001334     -0.018783     -0.010903
     -4.20276     -3.38231      7.78721        -0.002852     -0.006033     -0.014903
     -3.33176     -0.87783      7.86615         0.005665     -0.008724     -0.002661
     -1.73626      0.10365      9.79020         0.033235     -0.041949     -0.004052
     -1.74699      1.33815      2.42903        -0.001350     -0.012059      0.013238
     -1.70260      1.10209      7.33210         0.012315     -0.022929     -0.009776
     -1.05442      1.90571      4.89512        -0.034598      0.024772     -0.000049
     -0.77349      3.52165      6.96797         0.008037      0.007201      0.002677
     -0.73427     -1.34230      7.77858         0.005294     -0.022211     -0.022320
     -0.52716     -1.04950     11.90598        -0.000748     -0.012643      0.021479
     -4.63024      1.81690      9.66850        -0.210422     -0.171207      0.041456
      0.71874     -3.50104      7.71942         0.015102     -0.004848      0.018725
      0.84509      5.57187      6.65786         0.005169     -0.009154     -0.009440
      0.76783      1.09589      3.11161        -0.004344      0.006532      0.015960
      0.88109     -1.86339      9.83421        -0.009298      0.006666      0.007101
      0.87937      1.42336      6.65477        -0.003269      0.014990     -0.026630
      1.49131     -4.92370      9.81022         0.047063      0.001230      0.010194
      1.92802     -1.14338      7.54531        -0.001486      0.022585      0.024824
      1.95519     -0.55334      4.84125         0.080231      0.067553      0.005377
     -2.09309      1.04078     12.24110         0.003267     -0.017294      0.005947
     -5.85313     -1.33181      7.23805         0.003564     -0.003857     -0.007098
     -1.73987      5.97225      7.14107         0.019720      0.047987     -0.031296
      3.38950      1.18367      3.45264         0.022597      0.025914      0.033186
      3.69816      0.89476      6.58199         0.020202      0.006431      0.002758
      4.53789      3.38812      6.98953         0.000508     -0.003073      0.000520
     -4.60289     -1.84153      8.14326         0.005677     -0.011697     -0.018169
     -1.87004     -0.25894      8.19885         0.020679     -0.037304     -0.011812
     -1.86460     -0.30851     11.36288         0.012099     -0.021754      0.001760
     -0.65571      5.02437      6.37402         0.004684      0.006900     -0.019670
     -0.61393      1.96405      6.46927        -0.017386      0.011232     -0.010476
     -0.57999      1.97331      3.34574        -0.015717      0.005229      0.012381
      0.72601     -1.94393      8.22651         0.004548     -0.010831      0.012489
      0.75452     -1.94344     11.43905        -0.004154     -0.004319      0.010494
      0.89114     -5.00039      8.31349         0.051655     -0.000757      0.026052
      2.09686      0.24533      3.34874         0.040597      0.071240     -0.034079
      4.93415      1.88122      6.46209         0.031606      0.006627     -0.000043
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.05026788 eV

  ML energy  without entropy=     -320.05026788  ML energy(sigma->0) =     -320.05026788

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.71724781 E(eV): -.32005027E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      430  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.45485   -11.34877   -11.36718     1.41424    -0.68933    -0.17758
  in kB     -24.80170   -22.59913   -22.63580     2.81622    -1.37268    -0.35363
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.801     -22.599     -22.636       2.816      -1.373      -0.354
  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)
 -----------------------------------------------------------------------------------
      2.13124      0.24413      6.56060         0.025285      0.054941      0.063741
     -3.77016      2.55930      9.56388        -0.209183     -0.090021     -0.144957
      1.39627     -1.93331      4.83074         0.025278      0.081951      0.025789
      0.35984     -1.87980      5.18719         0.010221      0.029123      0.017451
      1.44629     -2.32619      3.81502        -0.010766      0.018878      0.005938
      2.01055     -2.52718      5.51149         0.008722      0.011944     -0.002010
     -5.02676     -1.77122      9.71178         0.001298     -0.018700     -0.010802
     -4.20277     -3.38233      7.78715        -0.002846     -0.005980     -0.014933
     -3.33174     -0.87787      7.86614         0.005573     -0.008509     -0.002515
     -1.73613      0.10348      9.79018         0.033044     -0.041608     -0.004044
     -1.74700      1.33810      2.42908        -0.001206     -0.012054      0.013204
     -1.70255      1.10200      7.33206         0.012231     -0.022641     -0.009545
     -1.05456      1.90580      4.89512        -0.034245      0.024651     -0.000021
     -0.77346      3.52168      6.96798         0.007679      0.007261      0.002688
     -0.73425     -1.34239      7.77850         0.005195     -0.022217     -0.022268
     -0.52716     -1.04955     11.90606        -0.000753     -0.012616      0.021481
     -4.63105      1.81624      9.66866        -0.209246     -0.170888      0.041518
      0.71880     -3.50106      7.71949         0.015655     -0.004629      0.018321
      0.84511      5.57184      6.65782         0.005181     -0.009192     -0.009472
      0.76781      1.09592      3.11167        -0.004131      0.006513      0.015969
      0.88105     -1.86337      9.83424        -0.009444      0.006620      0.007051
      0.87936      1.42341      6.65467        -0.003220      0.015024     -0.026376
      1.49149     -4.92369      9.81026         0.046780      0.001174      0.010095
      1.92801     -1.14329      7.54541        -0.001503      0.022717      0.024660
      1.95550     -0.55307      4.84127         0.079656      0.066368      0.005367
     -2.09307      1.04071     12.24112         0.003324     -0.017082      0.005653
     -5.85312     -1.33182      7.23803         0.003610     -0.003785     -0.007105
     -1.73979      5.97243      7.14095         0.019753      0.047779     -0.030809
      3.38958      1.18376      3.45277         0.022418      0.026214      0.032480
      3.69824      0.89478      6.58200         0.020086      0.006483      0.003026
      4.53790      3.38810      6.98953         0.000703     -0.003048      0.000553
     -4.60288     -1.84155      8.14322         0.005687     -0.011611     -0.018001
     -1.86999     -0.25902      8.19882         0.020639     -0.037068     -0.011746
     -1.86457     -0.30856     11.36288         0.012079     -0.021729      0.001663
     -0.65569      5.02439      6.37398         0.004497      0.007076     -0.019414
     -0.61397      1.96407      6.46925        -0.017300      0.011380     -0.010259
     -0.58003      1.97332      3.34577        -0.015337      0.005186      0.012336
      0.72602     -1.94396      8.22654         0.004700     -0.010519      0.012315
      0.75451     -1.94345     11.43907        -0.004074     -0.004249      0.010497
      0.89125     -5.00039      8.31355         0.051720     -0.000447      0.025597
      2.09695      0.24548      3.34867         0.040611      0.070769     -0.033190
      4.93422      1.88123      6.46209         0.031627      0.006541      0.000075
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.05119932 eV

  ML energy  without entropy=     -320.05119932  ML energy(sigma->0) =     -320.05119932

      MLFF:  cpu time      0.0112: real time      0.0115
     LOOP+:  cpu time      0.0112: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.71943205 E(eV): -.32005120E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      431  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.45072   -11.34938   -11.37022     1.41692    -0.69004    -0.17565
  in kB     -24.79348   -22.60035   -22.64185     2.82156    -1.37409    -0.34977
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.793     -22.600     -22.642       2.822      -1.374      -0.350
  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)
 -----------------------------------------------------------------------------------
      2.13130      0.24425      6.56074         0.025103      0.054638      0.062876
     -3.77125      2.55883      9.56313        -0.208820     -0.089434     -0.144315
      1.39641     -1.93288      4.83087         0.024466      0.080875      0.025494
      0.36005     -1.87919      5.18755         0.010018      0.028873      0.017353
      1.44607     -2.32580      3.81515        -0.010920      0.018682      0.005847
      2.01074     -2.52693      5.51145         0.008466      0.011662     -0.002067
     -5.02676     -1.77129      9.71173         0.001261     -0.018616     -0.010700
     -4.20279     -3.38236      7.78709        -0.002839     -0.005927     -0.014960
     -3.33171     -0.87790      7.86613         0.005481     -0.008295     -0.002371
     -1.73600      0.10332      9.79016         0.032854     -0.041268     -0.004036
     -1.74700      1.33805      2.42913        -0.001062     -0.012047      0.013168
     -1.70250      1.10191      7.33202         0.012149     -0.022355     -0.009315
     -1.05469      1.90590      4.89512        -0.033892      0.024529      0.000008
     -0.77343      3.52170      6.96799         0.007325      0.007320      0.002699
     -0.73423     -1.34248      7.77841         0.005095     -0.022221     -0.022216
     -0.52716     -1.04960     11.90615        -0.000757     -0.012589      0.021481
     -4.63187      1.81557      9.66882        -0.208067     -0.170570      0.041582
      0.71886     -3.50108      7.71957         0.016206     -0.004411      0.017921
      0.84513      5.57180      6.65779         0.005192     -0.009228     -0.009503
      0.76779      1.09594      3.11174        -0.003882      0.006508      0.015950
      0.88102     -1.86334      9.83426        -0.009589      0.006574      0.007001
      0.87935      1.42347      6.65456        -0.003171      0.015056     -0.026128
      1.49168     -4.92369      9.81030         0.046494      0.001117      0.009996
      1.92801     -1.14320      7.54551        -0.001519      0.022846      0.024498
      1.95581     -0.55281      4.84129         0.079082      0.065197      0.005358
     -2.09306      1.04064     12.24115         0.003378     -0.016872      0.005363
     -5.85311     -1.33184      7.23800         0.003655     -0.003712     -0.007111
     -1.73972      5.97262      7.14083         0.019785      0.047567     -0.030327
      3.38967      1.18386      3.45290         0.022240      0.026507      0.031786
      3.69831      0.89481      6.58201         0.019969      0.006535      0.003285
      4.53790      3.38809      6.98954         0.000898     -0.003024      0.000586
     -4.60286     -1.84158      8.14318         0.005696     -0.011523     -0.017833
     -1.86995     -0.25910      8.19879         0.020598     -0.036830     -0.011679
     -1.86455     -0.30861     11.36289         0.012060     -0.021702      0.001567
     -0.65568      5.02440      6.37393         0.004315      0.007246     -0.019163
     -0.61401      1.96409      6.46922        -0.017213      0.011527     -0.010044
     -0.58006      1.97333      3.34580        -0.014958      0.005143      0.012291
      0.72603     -1.94398      8.22656         0.004850     -0.010209      0.012142
      0.75450     -1.94346     11.43910        -0.003994     -0.004179      0.010498
      0.89137     -5.00039      8.31361         0.051776     -0.000141      0.025144
      2.09704      0.24564      3.34859         0.040624      0.070296     -0.032315
      4.93429      1.88125      6.46209         0.031645      0.006454      0.000189
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.05212839 eV

  ML energy  without entropy=     -320.05212839  ML energy(sigma->0) =     -320.05212839

      MLFF:  cpu time      0.0096: real time      0.0168
     LOOP+:  cpu time      0.0096: real time      0.0168

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.72162057 E(eV): -.32005213E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      432  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.44654   -11.35008   -11.37322     1.41965    -0.69079    -0.17382
  in kB     -24.78515   -22.60173   -22.64782     2.82699    -1.37559    -0.34614
  external pressure =      -23.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.34 kB
  Total+kin.   -24.785     -22.602     -22.648       2.827      -1.376      -0.346
  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)
 -----------------------------------------------------------------------------------
      2.13135      0.24438      6.56089         0.024921      0.054335      0.062019
     -3.77234      2.55836      9.56237        -0.208409     -0.088830     -0.143712
      1.39654     -1.93245      4.83101         0.023661      0.079813      0.025199
      0.36026     -1.87858      5.18792         0.009817      0.028625      0.017253
      1.44584     -2.32540      3.81527        -0.011071      0.018489      0.005757
      2.01092     -2.52668      5.51141         0.008211      0.011383     -0.002123
     -5.02675     -1.77136      9.71169         0.001223     -0.018529     -0.010600
     -4.20280     -3.38238      7.78703        -0.002832     -0.005872     -0.014984
     -3.33169     -0.87794      7.86612         0.005388     -0.008082     -0.002226
     -1.73587      0.10316      9.79015         0.032666     -0.040929     -0.004027
     -1.74701      1.33801      2.42919        -0.000918     -0.012039      0.013130
     -1.70245      1.10183      7.33199         0.012070     -0.022071     -0.009086
     -1.05483      1.90599      4.89512        -0.033538      0.024407      0.000036
     -0.77340      3.52173      6.96800         0.006973      0.007377      0.002710
     -0.73421     -1.34256      7.77832         0.004997     -0.022223     -0.022162
     -0.52716     -1.04965     11.90623        -0.000760     -0.012561      0.021479
     -4.63269      1.81491      9.66898        -0.206895     -0.170260      0.041648
      0.71892     -3.50110      7.71964         0.016754     -0.004195      0.017526
      0.84515      5.57176      6.65775         0.005204     -0.009262     -0.009533
      0.76778      1.09597      3.11180        -0.003674      0.006488      0.015973
      0.88098     -1.86332      9.83429        -0.009733      0.006529      0.006951
      0.87933      1.42353      6.65446        -0.003121      0.015088     -0.025884
      1.49186     -4.92368      9.81034         0.046205      0.001058      0.009896
      1.92800     -1.14312      7.54560        -0.001535      0.022973      0.024337
      1.95613     -0.55255      4.84131         0.078508      0.064041      0.005348
     -2.09305      1.04058     12.24117         0.003430     -0.016664      0.005075
     -5.85309     -1.33185      7.23797         0.003700     -0.003640     -0.007117
     -1.73964      5.97281      7.14071         0.019816      0.047351     -0.029848
      3.38976      1.18397      3.45303         0.022063      0.026793      0.031104
      3.69839      0.89483      6.58202         0.019850      0.006586      0.003536
      4.53790      3.38808      6.98954         0.001093     -0.003000      0.000619
     -4.60285     -1.84160      8.14314         0.005703     -0.011434     -0.017666
     -1.86990     -0.25918      8.19877         0.020554     -0.036591     -0.011611
     -1.86452     -0.30866     11.36289         0.012041     -0.021673      0.001471
     -0.65567      5.02442      6.37389         0.004138      0.007411     -0.018914
     -0.61405      1.96412      6.46920        -0.017123      0.011671     -0.009831
     -0.58010      1.97334      3.34583        -0.014581      0.005100      0.012247
      0.72604     -1.94400      8.22659         0.004996     -0.009900      0.011970
      0.75449     -1.94347     11.43912        -0.003914     -0.004110      0.010497
      0.89148     -5.00039      8.31366         0.051826      0.000160      0.024692
      2.09713      0.24580      3.34852         0.040637      0.069820     -0.031451
      4.93436      1.88126      6.46209         0.031661      0.006367      0.000301
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.05305513 eV

  ML energy  without entropy=     -320.05305513  ML energy(sigma->0) =     -320.05305513

      MLFF:  cpu time      0.0106: real time      0.0121
     LOOP+:  cpu time      0.0106: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.72381351 E(eV): -.32005306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      433  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.44244   -11.35088   -11.37631     1.42237    -0.69154    -0.17200
  in kB     -24.77699   -22.60334   -22.65397     2.83240    -1.37708    -0.34250
  external pressure =      -23.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.34 kB
  Total+kin.   -24.777     -22.603     -22.654       2.833      -1.377      -0.342
  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)
 -----------------------------------------------------------------------------------
      2.13141      0.24451      6.56104         0.024738      0.054032      0.061170
     -3.77343      2.55789      9.56162        -0.207994     -0.088232     -0.143111
      1.39667     -1.93203      4.83114         0.022861      0.078766      0.024904
      0.36048     -1.87798      5.18828         0.009617      0.028380      0.017153
      1.44562     -2.32501      3.81539        -0.011221      0.018297      0.005667
      2.01110     -2.52643      5.51136         0.007958      0.011109     -0.002179
     -5.02675     -1.77144      9.71165         0.001184     -0.018440     -0.010499
     -4.20281     -3.38241      7.78697        -0.002822     -0.005817     -0.015005
     -3.33167     -0.87797      7.86611         0.005297     -0.007870     -0.002083
     -1.73574      0.10300      9.79013         0.032479     -0.040591     -0.004018
     -1.74701      1.33796      2.42924        -0.000773     -0.012030      0.013090
     -1.70241      1.10174      7.33195         0.011992     -0.021788     -0.008859
     -1.05496      1.90609      4.89512        -0.033184      0.024284      0.000064
     -0.77337      3.52176      6.96801         0.006624      0.007432      0.002722
     -0.73419     -1.34265      7.77823         0.004898     -0.022222     -0.022106
     -0.52717     -1.04969     11.90631        -0.000763     -0.012533      0.021474
     -4.63351      1.81423      9.66914        -0.205723     -0.169952      0.041716
      0.71898     -3.50112      7.71971         0.017300     -0.003981      0.017134
      0.84517      5.57173      6.65771         0.005215     -0.009295     -0.009562
      0.76776      1.09599      3.11186        -0.003469      0.006466      0.016003
      0.88094     -1.86329      9.83432        -0.009876      0.006483      0.006900
      0.87932      1.42359      6.65436        -0.003072      0.015118     -0.025646
      1.49204     -4.92368      9.81038         0.045912      0.000999      0.009796
      1.92800     -1.14303      7.54570        -0.001549      0.023096      0.024178
      1.95644     -0.55229      4.84133         0.077935      0.062899      0.005337
     -2.09303      1.04051     12.24119         0.003480     -0.016458      0.004791
     -5.85308     -1.33187      7.23794         0.003745     -0.003567     -0.007122
     -1.73956      5.97299      7.14059         0.019845      0.047132     -0.029374
      3.38985      1.18407      3.45315         0.021887      0.027072      0.030434
      3.69847      0.89486      6.58204         0.019731      0.006637      0.003778
      4.53790      3.38807      6.98954         0.001289     -0.002976      0.000652
     -4.60284     -1.84163      8.14310         0.005708     -0.011343     -0.017498
     -1.86985     -0.25927      8.19874         0.020509     -0.036350     -0.011541
     -1.86449     -0.30870     11.36289         0.012022     -0.021642      0.001377
     -0.65566      5.02443      6.37385         0.003965      0.007570     -0.018668
     -0.61409      1.96415      6.46918        -0.017033      0.011813     -0.009619
     -0.58013      1.97336      3.34585        -0.014206      0.005057      0.012204
      0.72605     -1.94403      8.22662         0.005139     -0.009593      0.011798
      0.75448     -1.94348     11.43914        -0.003834     -0.004042      0.010495
      0.89160     -5.00039      8.31372         0.051868      0.000458      0.024244
      2.09722      0.24596      3.34845         0.040649      0.069343     -0.030600
      4.93443      1.88128      6.46209         0.031674      0.006278      0.000410
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.05397950 eV

  ML energy  without entropy=     -320.05397950  ML energy(sigma->0) =     -320.05397950

      MLFF:  cpu time      0.0097: real time      0.0180
     LOOP+:  cpu time      0.0097: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.72601073 E(eV): -.32005398E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      434  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.43849   -11.35181   -11.37948     1.42509    -0.69227    -0.17018
  in kB     -24.76912   -22.60519   -22.66029     2.83782    -1.37854    -0.33888
  external pressure =      -23.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.34 kB
  Total+kin.   -24.769     -22.605     -22.660       2.838      -1.378      -0.339
  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)
 -----------------------------------------------------------------------------------
      2.13147      0.24464      6.56119         0.024563      0.053727      0.060332
     -3.77454      2.55742      9.56086        -0.207579     -0.087643     -0.142511
      1.39679     -1.93161      4.83127         0.022068      0.077733      0.024609
      0.36068     -1.87737      5.18865         0.009417      0.028137      0.017052
      1.44538     -2.32462      3.81551        -0.011376      0.018112      0.005575
      2.01127     -2.52619      5.51132         0.007706      0.010838     -0.002235
     -5.02674     -1.77151      9.71161         0.001144     -0.018350     -0.010399
     -4.20282     -3.38243      7.78692        -0.002812     -0.005762     -0.015022
     -3.33165     -0.87800      7.86611         0.005205     -0.007659     -0.001940
     -1.73562      0.10283      9.79012         0.032293     -0.040254     -0.004009
     -1.74702      1.33791      2.42929        -0.000629     -0.012020      0.013047
     -1.70236      1.10165      7.33191         0.011917     -0.021507     -0.008633
     -1.05509      1.90619      4.89512        -0.032830      0.024162      0.000092
     -0.77334      3.52179      6.96802         0.006278      0.007485      0.002735
     -0.73417     -1.34274      7.77815         0.004799     -0.022219     -0.022049
     -0.52717     -1.04974     11.90640        -0.000766     -0.012504      0.021467
     -4.63433      1.81356      9.66931        -0.204547     -0.169642      0.041786
      0.71905     -3.50113      7.71978         0.017843     -0.003768      0.016746
      0.84519      5.57169      6.65768         0.005226     -0.009327     -0.009591
      0.76775      1.09602      3.11192        -0.003265      0.006443      0.016040
      0.88090     -1.86326      9.83435        -0.010018      0.006438      0.006849
      0.87931      1.42365      6.65426        -0.003022      0.015147     -0.025412
      1.49223     -4.92367      9.81042         0.045616      0.000939      0.009696
      1.92799     -1.14293      7.54580        -0.001564      0.023217      0.024019
      1.95675     -0.55204      4.84136         0.077362      0.061772      0.005326
     -2.09302      1.04045     12.24121         0.003527     -0.016254      0.004510
     -5.85306     -1.33188      7.23792         0.003790     -0.003494     -0.007127
     -1.73948      5.97318      7.14047         0.019872      0.046910     -0.028905
      3.38993      1.18418      3.45328         0.021711      0.027343      0.029776
      3.69855      0.89488      6.58205         0.019610      0.006687      0.004013
      4.53791      3.38806      6.98954         0.001485     -0.002952      0.000685
     -4.60282     -1.84166      8.14306         0.005712     -0.011251     -0.017331
     -1.86981     -0.25935      8.19872         0.020462     -0.036108     -0.011471
     -1.86447     -0.30875     11.36290         0.012004     -0.021609      0.001283
     -0.65566      5.02445      6.37381         0.003797      0.007724     -0.018426
     -0.61413      1.96417      6.46916        -0.016941      0.011952     -0.009410
     -0.58016      1.97337      3.34588        -0.013832      0.005016      0.012161
      0.72606     -1.94405      8.22665         0.005279     -0.009288      0.011627
      0.75447     -1.94349     11.43917        -0.003754     -0.003974      0.010490
      0.89172     -5.00039      8.31378         0.051903      0.000751      0.023797
      2.09732      0.24611      3.34838         0.040660      0.068865     -0.029761
      4.93450      1.88129      6.46209         0.031684      0.006189      0.000516
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.05490156 eV

  ML energy  without entropy=     -320.05490156  ML energy(sigma->0) =     -320.05490156

      MLFF:  cpu time      0.0108: real time      0.0123
     LOOP+:  cpu time      0.0108: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.72821233 E(eV): -.32005490E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      435  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.43456   -11.35285   -11.38274     1.42778    -0.69300    -0.16833
  in kB     -24.76129   -22.60725   -22.66677     2.84318    -1.37999    -0.33520
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.34 kB
  Total+kin.   -24.761     -22.607     -22.667       2.843      -1.380      -0.335
  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)
 -----------------------------------------------------------------------------------
      2.13153      0.24476      6.56133         0.024380      0.053425      0.059500
     -3.77564      2.55695      9.56009        -0.207165     -0.087063     -0.141911
      1.39692     -1.93119      4.83140         0.021281      0.076714      0.024314
      0.36089     -1.87677      5.18901         0.009219      0.027896      0.016951
      1.44514     -2.32423      3.81564        -0.011521      0.017925      0.005487
      2.01144     -2.52595      5.51127         0.007457      0.010572     -0.002291
     -5.02674     -1.77158      9.71156         0.001103     -0.018257     -0.010299
     -4.20283     -3.38245      7.78686        -0.002801     -0.005706     -0.015037
     -3.33163     -0.87803      7.86610         0.005114     -0.007449     -0.001797
     -1.73549      0.10267      9.79010         0.032109     -0.039919     -0.003999
     -1.74702      1.33786      2.42934        -0.000484     -0.012009      0.013003
     -1.70231      1.10156      7.33188         0.011845     -0.021228     -0.008409
     -1.05523      1.90629      4.89512        -0.032477      0.024040      0.000121
     -0.77332      3.52182      6.96803         0.005935      0.007537      0.002749
     -0.73415     -1.34283      7.77806         0.004701     -0.022214     -0.021991
     -0.52717     -1.04979     11.90649        -0.000768     -0.012475      0.021457
     -4.63515      1.81288      9.66948        -0.203366     -0.169331      0.041856
      0.71912     -3.50115      7.71985         0.018382     -0.003557      0.016362
      0.84521      5.57165      6.65764         0.005237     -0.009357     -0.009619
      0.76773      1.09604      3.11199        -0.003063      0.006419      0.016082
      0.88086     -1.86324      9.83438        -0.010160      0.006394      0.006797
      0.87930      1.42371      6.65415        -0.002972      0.015175     -0.025182
      1.49241     -4.92367      9.81045         0.045318      0.000877      0.009596
      1.92799     -1.14284      7.54589        -0.001577      0.023335      0.023862
      1.95706     -0.55179      4.84138         0.076790      0.060658      0.005314
     -2.09301      1.04038     12.24123         0.003572     -0.016052      0.004232
     -5.85305     -1.33189      7.23789         0.003833     -0.003421     -0.007132
     -1.73940      5.97337      7.14035         0.019898      0.046685     -0.028439
      3.39002      1.18429      3.45340         0.021537      0.027607      0.029130
      3.69863      0.89491      6.58207         0.019488      0.006736      0.004239
      4.53791      3.38805      6.98955         0.001682     -0.002929      0.000718
     -4.60281     -1.84168      8.14302         0.005714     -0.011158     -0.017164
     -1.86976     -0.25943      8.19869         0.020414     -0.035865     -0.011400
     -1.86444     -0.30880     11.36290         0.011986     -0.021575      0.001190
     -0.65565      5.02447      6.37376         0.003633      0.007872     -0.018187
     -0.61416      1.96420      6.46913        -0.016847      0.012089     -0.009202
     -0.58020      1.97338      3.34591        -0.013462      0.004975      0.012119
      0.72607     -1.94407      8.22667         0.005415     -0.008984      0.011457
      0.75446     -1.94350     11.43919        -0.003674     -0.003907      0.010484
      0.89183     -5.00039      8.31383         0.051932      0.001041      0.023354
      2.09741      0.24627      3.34831         0.040669      0.068385     -0.028935
      4.93457      1.88130      6.46209         0.031692      0.006099      0.000620
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.05582126 eV

  ML energy  without entropy=     -320.05582126  ML energy(sigma->0) =     -320.05582126

      MLFF:  cpu time      0.0101: real time      0.0137
     LOOP+:  cpu time      0.0101: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.73041817 E(eV): -.32005582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      436  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.43072   -11.35399   -11.38607     1.43045    -0.69372    -0.16648
  in kB     -24.75364   -22.60953   -22.67340     2.84850    -1.38142    -0.33152
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.753     -22.609     -22.673       2.849      -1.381      -0.331
  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)
 -----------------------------------------------------------------------------------
      2.13159      0.24489      6.56147         0.024197      0.053123      0.058675
     -3.77676      2.55648      9.55933        -0.206749     -0.086489     -0.141312
      1.39703     -1.93077      4.83154         0.020500      0.075709      0.024019
      0.36109     -1.87616      5.18938         0.009022      0.027657      0.016848
      1.44490     -2.32384      3.81576        -0.011663      0.017742      0.005399
      2.01160     -2.52572      5.51122         0.007209      0.010310     -0.002346
     -5.02673     -1.77166      9.71152         0.001062     -0.018162     -0.010200
     -4.20284     -3.38247      7.78679        -0.002788     -0.005649     -0.015048
     -3.33161     -0.87806      7.86609         0.005022     -0.007240     -0.001655
     -1.73536      0.10251      9.79008         0.031926     -0.039585     -0.003988
     -1.74702      1.33781      2.42939        -0.000339     -0.011997      0.012956
     -1.70226      1.10148      7.33184         0.011774     -0.020950     -0.008186
     -1.05536      1.90638      4.89512        -0.032123      0.023917      0.000149
     -0.77329      3.52185      6.96804         0.005596      0.007587      0.002762
     -0.73413     -1.34292      7.77797         0.004603     -0.022207     -0.021932
     -0.52718     -1.04985     11.90657        -0.000770     -0.012446      0.021445
     -4.63598      1.81220      9.66965        -0.202183     -0.169021      0.041928
      0.71919     -3.50116      7.71991         0.018918     -0.003347      0.015983
      0.84523      5.57162      6.65760         0.005247     -0.009386     -0.009646
      0.76772      1.09607      3.11205        -0.002862      0.006393      0.016129
      0.88082     -1.86321      9.83440        -0.010300      0.006350      0.006746
      0.87929      1.42377      6.65405        -0.002921      0.015201     -0.024957
      1.49259     -4.92366      9.81049         0.045017      0.000815      0.009495
      1.92798     -1.14275      7.54599        -0.001590      0.023451      0.023707
      1.95737     -0.55154      4.84140         0.076219      0.059559      0.005302
     -2.09299      1.04031     12.24125         0.003614     -0.015852      0.003957
     -5.85303     -1.33191      7.23786         0.003876     -0.003349     -0.007137
     -1.73932      5.97356      7.14023         0.019922      0.046457     -0.027978
      3.39011      1.18440      3.45352         0.021363      0.027864      0.028496
      3.69871      0.89494      6.58208         0.019366      0.006785      0.004457
      4.53792      3.38803      6.98955         0.001879     -0.002905      0.000751
     -4.60280     -1.84171      8.14298         0.005715     -0.011063     -0.016997
     -1.86971     -0.25951      8.19866         0.020364     -0.035620     -0.011328
     -1.86441     -0.30885     11.36290         0.011969     -0.021538      0.001098
     -0.65564      5.02449      6.37372         0.003474      0.008014     -0.017951
     -0.61420      1.96423      6.46911        -0.016751      0.012224     -0.008996
     -0.58023      1.97339      3.34594        -0.013094      0.004935      0.012077
      0.72608     -1.94409      8.22670         0.005548     -0.008682      0.011288
      0.75445     -1.94351     11.43922        -0.003594     -0.003841      0.010476
      0.89195     -5.00039      8.31389         0.051953      0.001326      0.022913
      2.09750      0.24643      3.34824         0.040677      0.067905     -0.028120
      4.93464      1.88132      6.46209         0.031697      0.006008      0.000720
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.05673865 eV

  ML energy  without entropy=     -320.05673865  ML energy(sigma->0) =     -320.05673865

      MLFF:  cpu time      0.0112: real time      0.0122
     LOOP+:  cpu time      0.0112: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.73262839 E(eV): -.32005674E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      437  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.42696   -11.35525   -11.38948     1.43312    -0.69442    -0.16462
  in kB     -24.74616   -22.61204   -22.68020     2.85380    -1.38282    -0.32781
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.746     -22.612     -22.680       2.854      -1.383      -0.328
  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)
 -----------------------------------------------------------------------------------
      2.13165      0.24502      6.56162         0.024013      0.052822      0.057859
     -3.77788      2.55601      9.55856        -0.206330     -0.085920     -0.140714
      1.39715     -1.93035      4.83167         0.019725      0.074719      0.023725
      0.36129     -1.87556      5.18975         0.008827      0.027421      0.016745
      1.44465     -2.32345      3.81587        -0.011804      0.017558      0.005313
      2.01177     -2.52549      5.51117         0.006963      0.010051     -0.002401
     -5.02673     -1.77173      9.71148         0.001019     -0.018065     -0.010101
     -4.20285     -3.38250      7.78673        -0.002775     -0.005592     -0.015056
     -3.33159     -0.87809      7.86608         0.004932     -0.007032     -0.001513
     -1.73522      0.10235      9.79007         0.031744     -0.039252     -0.003978
     -1.74702      1.33777      2.42945        -0.000195     -0.011984      0.012908
     -1.70221      1.10139      7.33181         0.011705     -0.020675     -0.007965
     -1.05549      1.90648      4.89512        -0.031771      0.023795      0.000178
     -0.77327      3.52188      6.96805         0.005260      0.007635      0.002777
     -0.73411     -1.34301      7.77788         0.004506     -0.022198     -0.021871
     -0.52718     -1.04990     11.90666        -0.000772     -0.012416      0.021431
     -4.63680      1.81151      9.66982        -0.200999     -0.168711      0.042002
      0.71926     -3.50118      7.71998         0.019451     -0.003139      0.015607
      0.84525      5.57158      6.65756         0.005257     -0.009414     -0.009673
      0.76771      1.09610      3.11212        -0.002662      0.006366      0.016182
      0.88078     -1.86319      9.83443        -0.010439      0.006306      0.006694
      0.87927      1.42383      6.65395        -0.002871      0.015227     -0.024736
      1.49278     -4.92366      9.81053         0.044713      0.000752      0.009395
      1.92797     -1.14265      7.54609        -0.001603      0.023564      0.023552
      1.95768     -0.55129      4.84142         0.075649      0.058473      0.005289
     -2.09298      1.04025     12.24127         0.003653     -0.015652      0.003683
     -5.85302     -1.33192      7.23783         0.003918     -0.003277     -0.007142
     -1.73924      5.97375      7.14012         0.019945      0.046227     -0.027522
      3.39020      1.18451      3.45364         0.021190      0.028114      0.027873
      3.69879      0.89497      6.58210         0.019243      0.006834      0.004668
      4.53793      3.38802      6.98955         0.002076     -0.002883      0.000784
     -4.60278     -1.84173      8.14294         0.005714     -0.010968     -0.016830
     -1.86967     -0.25960      8.19864         0.020312     -0.035375     -0.011256
     -1.86438     -0.30890     11.36291         0.011952     -0.021500      0.001008
     -0.65563      5.02450      6.37368         0.003319      0.008152     -0.017719
     -0.61424      1.96425      6.46909        -0.016654      0.012356     -0.008793
     -0.58026      1.97340      3.34597        -0.012729      0.004895      0.012036
      0.72610     -1.94411      8.22673         0.005678     -0.008382      0.011120
      0.75445     -1.94352     11.43924        -0.003514     -0.003776      0.010466
      0.89207     -5.00039      8.31394         0.051968      0.001607      0.022474
      2.09760      0.24659      3.34817         0.040684      0.067423     -0.027317
      4.93472      1.88133      6.46209         0.031700      0.005917      0.000818
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.05765370 eV

  ML energy  without entropy=     -320.05765370  ML energy(sigma->0) =     -320.05765370

      MLFF:  cpu time      0.0100: real time      0.0168
     LOOP+:  cpu time      0.0100: real time      0.0168

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.73484284 E(eV): -.32005765E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      438  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.42328   -11.35662   -11.39296     1.43577    -0.69512    -0.16275
  in kB     -24.73884   -22.61476   -22.68714     2.85908    -1.38422    -0.32410
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.739     -22.615     -22.687       2.859      -1.384      -0.324
  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)
 -----------------------------------------------------------------------------------
      2.13171      0.24515      6.56176         0.023830      0.052521      0.057050
     -3.77900      2.55554      9.55779        -0.205908     -0.085355     -0.140118
      1.39726     -1.92994      4.83180         0.018956      0.073741      0.023432
      0.36149     -1.87495      5.19011         0.008632      0.027186      0.016640
      1.44439     -2.32307      3.81599        -0.011942      0.017379      0.005226
      2.01192     -2.52527      5.51112         0.006718      0.009796     -0.002455
     -5.02672     -1.77181      9.71144         0.000976     -0.017967     -0.010002
     -4.20286     -3.38252      7.78667        -0.002760     -0.005534     -0.015061
     -3.33157     -0.87812      7.86607         0.004841     -0.006825     -0.001373
     -1.73509      0.10219      9.79005         0.031564     -0.038921     -0.003966
     -1.74702      1.33772      2.42950        -0.000050     -0.011970      0.012857
     -1.70217      1.10130      7.33178         0.011639     -0.020401     -0.007745
     -1.05562      1.90658      4.89512        -0.031419      0.023673      0.000206
     -0.77324      3.52191      6.96807         0.004927      0.007682      0.002792
     -0.73409     -1.34310      7.77779         0.004408     -0.022187     -0.021809
     -0.52718     -1.04995     11.90675        -0.000773     -0.012386      0.021415
     -4.63763      1.81082      9.66999        -0.199815     -0.168404      0.042078
      0.71934     -3.50119      7.72005         0.019980     -0.002933      0.015235
      0.84527      5.57154      6.65752         0.005268     -0.009440     -0.009698
      0.76770      1.09612      3.11218        -0.002464      0.006338      0.016240
      0.88074     -1.86316      9.83446        -0.010577      0.006262      0.006642
      0.87926      1.42390      6.65385        -0.002820      0.015252     -0.024520
      1.49296     -4.92366      9.81057         0.044407      0.000688      0.009294
      1.92797     -1.14256      7.54618        -0.001614      0.023674      0.023399
      1.95800     -0.55105      4.84144         0.075079      0.057401      0.005276
     -2.09296      1.04018     12.24128         0.003691     -0.015456      0.003415
     -5.85300     -1.33194      7.23780         0.003959     -0.003206     -0.007148
     -1.73916      5.97394      7.14000         0.019966      0.045994     -0.027070
      3.39028      1.18462      3.45375         0.021017      0.028356      0.027261
      3.69887      0.89499      6.58212         0.019119      0.006881      0.004871
      4.53793      3.38801      6.98956         0.002274     -0.002860      0.000817
     -4.60277     -1.84176      8.14290         0.005712     -0.010871     -0.016663
     -1.86962     -0.25968      8.19861         0.020259     -0.035128     -0.011182
     -1.86436     -0.30895     11.36291         0.011935     -0.021461      0.000918
     -0.65562      5.02452      6.37364         0.003169      0.008284     -0.017490
     -0.61428      1.96428      6.46907        -0.016556      0.012485     -0.008591
     -0.58029      1.97341      3.34599        -0.012367      0.004857      0.011995
      0.72611     -1.94413      8.22675         0.005805     -0.008084      0.010953
      0.75444     -1.94353     11.43926        -0.003434     -0.003712      0.010454
      0.89220     -5.00039      8.31399         0.051976      0.001884      0.022039
      2.09769      0.24675      3.34810         0.040689      0.066940     -0.026527
      4.93479      1.88135      6.46210         0.031701      0.005825      0.000914
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.05856644 eV

  ML energy  without entropy=     -320.05856644  ML energy(sigma->0) =     -320.05856644

      MLFF:  cpu time      0.0099: real time      0.0153
     LOOP+:  cpu time      0.0099: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.73706163 E(eV): -.32005857E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      439  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.41969   -11.35809   -11.39652     1.43840    -0.69582    -0.16088
  in kB     -24.73168   -22.61769   -22.69422     2.86433    -1.38560    -0.32036
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.731     -22.617     -22.694       2.865      -1.386      -0.320
  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)
 -----------------------------------------------------------------------------------
      2.13177      0.24528      6.56190         0.023646      0.052220      0.056250
     -3.78014      2.55507      9.55702        -0.205482     -0.084794     -0.139523
      1.39737     -1.92953      4.83193         0.018193      0.072778      0.023139
      0.36168     -1.87435      5.19048         0.008439      0.026954      0.016535
      1.44413     -2.32268      3.81611        -0.012078      0.017202      0.005138
      2.01208     -2.52505      5.51107         0.006475      0.009546     -0.002509
     -5.02672     -1.77188      9.71140         0.000932     -0.017866     -0.009904
     -4.20288     -3.38254      7.78661        -0.002744     -0.005476     -0.015064
     -3.33155     -0.87815      7.86607         0.004751     -0.006619     -0.001233
     -1.73496      0.10202      9.79004         0.031385     -0.038591     -0.003955
     -1.74703      1.33767      2.42955         0.000094     -0.011955      0.012804
     -1.70212      1.10122      7.33174         0.011574     -0.020129     -0.007527
     -1.05575      1.90668      4.89512        -0.031068      0.023551      0.000235
     -0.77322      3.52194      6.96808         0.004598      0.007728      0.002807
     -0.73407     -1.34319      7.77770         0.004311     -0.022174     -0.021746
     -0.52719     -1.05000     11.90684        -0.000773     -0.012356      0.021396
     -4.63846      1.81012      9.67016        -0.198631     -0.168098      0.042156
      0.71942     -3.50120      7.72011         0.020506     -0.002729      0.014867
      0.84529      5.57150      6.65748         0.005278     -0.009465     -0.009724
      0.76768      1.09615      3.11225        -0.002267      0.006309      0.016302
      0.88070     -1.86313      9.83449        -0.010713      0.006219      0.006590
      0.87925      1.42396      6.65374        -0.002768      0.015276     -0.024308
      1.49315     -4.92365      9.81061         0.044099      0.000623      0.009193
      1.92796     -1.14246      7.54628        -0.001626      0.023781      0.023247
      1.95831     -0.55081      4.84146         0.074510      0.056343      0.005262
     -2.09295      1.04012     12.24130         0.003726     -0.015263      0.003150
     -5.85298     -1.33195      7.23777         0.004000     -0.003135     -0.007153
     -1.73908      5.97413      7.13989         0.019986      0.045758     -0.026622
      3.39037      1.18474      3.45387         0.020846      0.028592      0.026661
      3.69895      0.89502      6.58214         0.018994      0.006929      0.005067
      4.53794      3.38800      6.98956         0.002471     -0.002838      0.000849
     -4.60276     -1.84179      8.14286         0.005709     -0.010772     -0.016497
     -1.86957     -0.25976      8.19858         0.020205     -0.034880     -0.011107
     -1.86433     -0.30900     11.36291         0.011919     -0.021419      0.000829
     -0.65561      5.02454      6.37360         0.003023      0.008411     -0.017264
     -0.61432      1.96431      6.46905        -0.016456      0.012613     -0.008392
     -0.58032      1.97342      3.34602        -0.012007      0.004819      0.011955
      0.72612     -1.94415      8.22678         0.005929     -0.007788      0.010787
      0.75443     -1.94353     11.43929        -0.003353     -0.003649      0.010441
      0.89232     -5.00038      8.31405         0.051977      0.002157      0.021606
      2.09779      0.24690      3.34804         0.040692      0.066457     -0.025748
      4.93487      1.88136      6.46210         0.031699      0.005733      0.001006
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.05947685 eV

  ML energy  without entropy=     -320.05947685  ML energy(sigma->0) =     -320.05947685

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.73928462 E(eV): -.32005948E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      440  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.41618   -11.35967   -11.40015     1.44102    -0.69650    -0.15900
  in kB     -24.72470   -22.62084   -22.70145     2.86955    -1.38696    -0.31662
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.724     -22.621     -22.701       2.870      -1.387      -0.317
  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)
 -----------------------------------------------------------------------------------
      2.13182      0.24541      6.56204         0.023463      0.051921      0.055458
     -3.78127      2.55460      9.55625        -0.205053     -0.084238     -0.138930
      1.39747     -1.92912      4.83206         0.017438      0.071829      0.022847
      0.36187     -1.87375      5.19085         0.008247      0.026724      0.016430
      1.44387     -2.32230      3.81622        -0.012213      0.017028      0.005052
      2.01223     -2.52483      5.51102         0.006235      0.009299     -0.002562
     -5.02672     -1.77195      9.71136         0.000887     -0.017764     -0.009806
     -4.20289     -3.38257      7.78655        -0.002727     -0.005417     -0.015063
     -3.33153     -0.87818      7.86606         0.004661     -0.006415     -0.001094
     -1.73483      0.10186      9.79002         0.031208     -0.038262     -0.003943
     -1.74703      1.33762      2.42961         0.000239     -0.011939      0.012749
     -1.70207      1.10113      7.33171         0.011512     -0.019859     -0.007311
     -1.05588      1.90677      4.89512        -0.030718      0.023429      0.000263
     -0.77320      3.52197      6.96809         0.004273      0.007771      0.002823
     -0.73405     -1.34328      7.77761         0.004215     -0.022159     -0.021681
     -0.52719     -1.05005     11.90692        -0.000773     -0.012325      0.021375
     -4.63928      1.80942      9.67033        -0.197449     -0.167796      0.042235
      0.71950     -3.50122      7.72017         0.021026     -0.002527      0.014504
      0.84532      5.57146      6.65744         0.005288     -0.009489     -0.009748
      0.76767      1.09618      3.11232        -0.002072      0.006278      0.016369
      0.88065     -1.86311      9.83451        -0.010849      0.006177      0.006537
      0.87924      1.42402      6.65364        -0.002717      0.015298     -0.024100
      1.49333     -4.92365      9.81065         0.043789      0.000557      0.009092
      1.92795     -1.14236      7.54638        -0.001636      0.023886      0.023097
      1.95862     -0.55057      4.84148         0.073942      0.055300      0.005248
     -2.09293      1.04006     12.24131         0.003758     -0.015071      0.002889
     -5.85297     -1.33196      7.23774         0.004040     -0.003064     -0.007159
     -1.73900      5.97432      7.13978         0.020004      0.045520     -0.026179
      3.39046      1.18486      3.45398         0.020675      0.028820      0.026073
      3.69902      0.89505      6.58216         0.018868      0.006975      0.005254
      4.53795      3.38799      6.98956         0.002668     -0.002816      0.000882
     -4.60274     -1.84181      8.14282         0.005704     -0.010673     -0.016331
     -1.86952     -0.25985      8.19856         0.020149     -0.034632     -0.011032
     -1.86430     -0.30905     11.36291         0.011903     -0.021377      0.000741
     -0.65561      5.02456      6.37355         0.002881      0.008533     -0.017041
     -0.61436      1.96434      6.46903        -0.016355      0.012737     -0.008195
     -0.58035      1.97344      3.34605        -0.011651      0.004783      0.011916
      0.72614     -1.94417      8.22680         0.006050     -0.007495      0.010621
      0.75442     -1.94354     11.43931        -0.003273     -0.003587      0.010426
      0.89244     -5.00038      8.31410         0.051972      0.002426      0.021177
      2.09788      0.24706      3.34798         0.040694      0.065973     -0.024982
      4.93494      1.88137      6.46210         0.031695      0.005640      0.001096
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.06038376 eV

  ML energy  without entropy=     -320.06038376  ML energy(sigma->0) =     -320.06038376

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.74150895 E(eV): -.32006038E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      441  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.41277   -11.36135   -11.40384     1.44362    -0.69717    -0.15712
  in kB     -24.71791   -22.62419   -22.70879     2.87472    -1.38830    -0.31288
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.718     -22.624     -22.709       2.875      -1.388      -0.313
  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)
 -----------------------------------------------------------------------------------
      2.13188      0.24554      6.56218         0.023281      0.051622      0.054677
     -3.78241      2.55413      9.55547        -0.204623     -0.083688     -0.138340
      1.39758     -1.92872      4.83219         0.016692      0.070896      0.022557
      0.36206     -1.87315      5.19122         0.008056      0.026498      0.016324
      1.44360     -2.32191      3.81634        -0.012344      0.016857      0.004966
      2.01237     -2.52462      5.51096         0.005996      0.009057     -0.002614
     -5.02671     -1.77203      9.71131         0.000842     -0.017660     -0.009709
     -4.20290     -3.38259      7.78649        -0.002709     -0.005359     -0.015059
     -3.33151     -0.87821      7.86606         0.004572     -0.006212     -0.000956
     -1.73470      0.10170      9.79000         0.031033     -0.037937     -0.003930
     -1.74703      1.33757      2.42966         0.000383     -0.011921      0.012693
     -1.70202      1.10105      7.33168         0.011451     -0.019592     -0.007097
     -1.05601      1.90687      4.89513        -0.030371      0.023308      0.000291
     -0.77318      3.52201      6.96810         0.003952      0.007813      0.002840
     -0.73404     -1.34337      7.77752         0.004119     -0.022142     -0.021616
     -0.52719     -1.05010     11.90701        -0.000773     -0.012294      0.021353
     -4.64011      1.80873      9.67051        -0.196270     -0.167495      0.042316
      0.71959     -3.50123      7.72024         0.021541     -0.002327      0.014147
      0.84534      5.57142      6.65740         0.005297     -0.009511     -0.009772
      0.76767      1.09620      3.11239        -0.001880      0.006248      0.016440
      0.88061     -1.86308      9.83454        -0.010983      0.006134      0.006485
      0.87923      1.42409      6.65354        -0.002665      0.015320     -0.023897
      1.49351     -4.92365      9.81069         0.043479      0.000491      0.008991
      1.92795     -1.14226      7.54647        -0.001647      0.023987      0.022948
      1.95893     -0.55033      4.84151         0.073378      0.054274      0.005234
     -2.09292      1.03999     12.24132         0.003788     -0.014882      0.002631
     -5.85295     -1.33198      7.23771         0.004080     -0.002994     -0.007164
     -1.73891      5.97451      7.13967         0.020020      0.045280     -0.025743
      3.39055      1.18497      3.45409         0.020506      0.029040      0.025497
      3.69910      0.89508      6.58218         0.018743      0.007021      0.005434
      4.53796      3.38797      6.98957         0.002865     -0.002795      0.000914
     -4.60273     -1.84184      8.14279         0.005698     -0.010573     -0.016166
     -1.86948     -0.25993      8.19853         0.020091     -0.034384     -0.010956
     -1.86427     -0.30910     11.36292         0.011887     -0.021332      0.000655
     -0.65560      5.02458      6.37351         0.002744      0.008649     -0.016822
     -0.61440      1.96437      6.46901        -0.016253      0.012859     -0.008000
     -0.58038      1.97345      3.34608        -0.011298      0.004747      0.011877
      0.72615     -1.94419      8.22683         0.006167     -0.007204      0.010458
      0.75441     -1.94355     11.43934        -0.003193     -0.003526      0.010409
      0.89256     -5.00037      8.31415         0.051961      0.002689      0.020752
      2.09798      0.24722      3.34792         0.040695      0.065490     -0.024230
      4.93502      1.88139      6.46210         0.031689      0.005547      0.001183
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.06128510 eV

  ML energy  without entropy=     -320.06128510  ML energy(sigma->0) =     -320.06128510

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.74372945 E(eV): -.32006129E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      442  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.40944   -11.36314   -11.40758     1.44619    -0.69784    -0.15524
  in kB     -24.71128   -22.62774   -22.71625     2.87984    -1.38962    -0.30913
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.711     -22.628     -22.716       2.880      -1.390      -0.309
  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)
 -----------------------------------------------------------------------------------
      2.13194      0.24567      6.56232         0.023099      0.051326      0.053907
     -3.78355      2.55366      9.55470        -0.204192     -0.083144     -0.137755
      1.39767     -1.92832      4.83231         0.015955      0.069980      0.022269
      0.36224     -1.87256      5.19158         0.007868      0.026274      0.016217
      1.44333     -2.32153      3.81645        -0.012473      0.016689      0.004882
      2.01251     -2.52441      5.51090         0.005761      0.008820     -0.002665
     -5.02671     -1.77210      9.71127         0.000796     -0.017556     -0.009613
     -4.20291     -3.38261      7.78642        -0.002690     -0.005300     -0.015052
     -3.33149     -0.87823      7.86605         0.004484     -0.006011     -0.000819
     -1.73457      0.10154      9.78999         0.030860     -0.037613     -0.003918
     -1.74702      1.33752      2.42971         0.000526     -0.011903      0.012634
     -1.70197      1.10097      7.33165         0.011393     -0.019328     -0.006885
     -1.05614      1.90697      4.89513        -0.030026      0.023187      0.000319
     -0.77316      3.52204      6.96811         0.003637      0.007853      0.002856
     -0.73402     -1.34347      7.77743         0.004024     -0.022124     -0.021550
     -0.52719     -1.05015     11.90710        -0.000772     -0.012263      0.021328
     -4.64093      1.80802      9.67069        -0.195093     -0.167197      0.042398
      0.71968     -3.50124      7.72030         0.022050     -0.002130      0.013794
      0.84536      5.57138      6.65736         0.005307     -0.009532     -0.009795
      0.76766      1.09623      3.11245        -0.001690      0.006216      0.016515
      0.88056     -1.86306      9.83457        -0.011115      0.006093      0.006433
      0.87921      1.42415      6.65344        -0.002614      0.015341     -0.023699
      1.49370     -4.92365      9.81073         0.043168      0.000425      0.008891
      1.92794     -1.14216      7.54657        -0.001656      0.024086      0.022801
      1.95924     -0.55010      4.84153         0.072816      0.053264      0.005220
     -2.09290      1.03993     12.24134         0.003816     -0.014696      0.002378
     -5.85293     -1.33199      7.23768         0.004118     -0.002924     -0.007169
     -1.73883      5.97470      7.13956         0.020035      0.045040     -0.025312
      3.39063      1.18509      3.45420         0.020337      0.029253      0.024934
      3.69918      0.89511      6.58220         0.018617      0.007066      0.005606
      4.53797      3.38796      6.98957         0.003061     -0.002773      0.000946
     -4.60272     -1.84186      8.14275         0.005691     -0.010472     -0.016002
     -1.86943     -0.26001      8.19850         0.020033     -0.034136     -0.010880
     -1.86424     -0.30915     11.36292         0.011872     -0.021287      0.000570
     -0.65559      5.02460      6.37347         0.002611      0.008761     -0.016607
     -0.61444      1.96440      6.46899        -0.016150      0.012977     -0.007809
     -0.58041      1.97346      3.34611        -0.010950      0.004712      0.011839
      0.72617     -1.94421      8.22686         0.006281     -0.006917      0.010296
      0.75441     -1.94356     11.43936        -0.003113     -0.003467      0.010391
      0.89269     -5.00037      8.31420         0.051943      0.002948      0.020332
      2.09807      0.24738      3.34786         0.040694      0.065009     -0.023492
      4.93509      1.88140      6.46210         0.031681      0.005454      0.001267
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.06218095 eV

  ML energy  without entropy=     -320.06218095  ML energy(sigma->0) =     -320.06218095

      MLFF:  cpu time      0.0099: real time      0.0156
     LOOP+:  cpu time      0.0099: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.74594616 E(eV): -.32006218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      443  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.40622   -11.36503   -11.41138     1.44874    -0.69849    -0.15336
  in kB     -24.70486   -22.63150   -22.72381     2.88491    -1.39092    -0.30539
  external pressure =      -23.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.705     -22.631     -22.724       2.885      -1.391      -0.305
  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)
 -----------------------------------------------------------------------------------
      2.13200      0.24579      6.56245         0.022919      0.051030      0.053147
     -3.78469      2.55319      9.55393        -0.203760     -0.082607     -0.137172
      1.39777     -1.92793      4.83244         0.015226      0.069079      0.021982
      0.36242     -1.87197      5.19195         0.007682      0.026053      0.016110
      1.44306     -2.32116      3.81656        -0.012600      0.016524      0.004798
      2.01264     -2.52421      5.51085         0.005527      0.008587     -0.002716
     -5.02670     -1.77218      9.71123         0.000749     -0.017449     -0.009518
     -4.20292     -3.38263      7.78636        -0.002670     -0.005240     -0.015042
     -3.33147     -0.87826      7.86605         0.004396     -0.005811     -0.000683
     -1.73444      0.10138      9.78997         0.030689     -0.037293     -0.003905
     -1.74702      1.33747      2.42977         0.000668     -0.011884      0.012574
     -1.70193      1.10089      7.33162         0.011337     -0.019066     -0.006676
     -1.05627      1.90707      4.89513        -0.029684      0.023068      0.000347
     -0.77315      3.52207      6.96812         0.003326      0.007891      0.002873
     -0.73400     -1.34356      7.77734         0.003930     -0.022103     -0.021483
     -0.52720     -1.05020     11.90719        -0.000770     -0.012232      0.021301
     -4.64176      1.80732      9.67086        -0.193922     -0.166902      0.042482
      0.71977     -3.50125      7.72036         0.022553     -0.001936      0.013447
      0.84538      5.57134      6.65732         0.005316     -0.009553     -0.009817
      0.76765      1.09625      3.11252        -0.001503      0.006184      0.016593
      0.88052     -1.86303      9.83459        -0.011245      0.006051      0.006381
      0.87920      1.42421      6.65334        -0.002562      0.015362     -0.023505
      1.49388     -4.92364      9.81076         0.042857      0.000358      0.008790
      1.92793     -1.14206      7.54667        -0.001665      0.024182      0.022656
      1.95954     -0.54988      4.84155         0.072257      0.052272      0.005205
     -2.09289      1.03987     12.24135         0.003841     -0.014513      0.002129
     -5.85292     -1.33200      7.23765         0.004156     -0.002855     -0.007175
     -1.73874      5.97489      7.13945         0.020049      0.044798     -0.024888
      3.39072      1.18522      3.45431         0.020172      0.029459      0.024384
      3.69926      0.89514      6.58222         0.018491      0.007110      0.005771
      4.53799      3.38795      6.98957         0.003256     -0.002753      0.000978
     -4.60270     -1.84189      8.14271         0.005683     -0.010371     -0.015839
     -1.86938     -0.26009      8.19848         0.019974     -0.033888     -0.010803
     -1.86422     -0.30921     11.36292         0.011857     -0.021240      0.000486
     -0.65559      5.02462      6.37343         0.002483      0.008867     -0.016396
     -0.61448      1.96443      6.46897        -0.016046      0.013093     -0.007621
     -0.58043      1.97347      3.34614        -0.010606      0.004678      0.011801
      0.72618     -1.94423      8.22688         0.006391     -0.006633      0.010135
      0.75440     -1.94357     11.43939        -0.003033     -0.003408      0.010371
      0.89281     -5.00036      8.31425         0.051919      0.003201      0.019917
      2.09817      0.24753      3.34780         0.040692      0.064528     -0.022768
      4.93517      1.88141      6.46211         0.031670      0.005361      0.001347
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.06307138 eV

  ML energy  without entropy=     -320.06307138  ML energy(sigma->0) =     -320.06307138

      MLFF:  cpu time      0.0100: real time      0.0153
     LOOP+:  cpu time      0.0100: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.74815914 E(eV): -.32006307E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      444  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.40309   -11.36701   -11.41524     1.45126    -0.69913    -0.15148
  in kB     -24.69862   -22.63545   -22.73149     2.88993    -1.39220    -0.30165
  external pressure =      -23.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.35 kB
  Total+kin.   -24.698     -22.635     -22.731       2.890      -1.392      -0.302
  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)
 -----------------------------------------------------------------------------------
      2.13206      0.24592      6.56259         0.022739      0.050737      0.052398
     -3.78584      2.55273      9.55316        -0.203328     -0.082075     -0.136594
      1.39786     -1.92753      4.83256         0.014507      0.068194      0.021696
      0.36260     -1.87138      5.19231         0.007497      0.025835      0.016003
      1.44278     -2.32078      3.81667        -0.012724      0.016361      0.004716
      2.01277     -2.52401      5.51079         0.005297      0.008358     -0.002766
     -5.02670     -1.77225      9.71119         0.000702     -0.017342     -0.009424
     -4.20293     -3.38266      7.78630        -0.002649     -0.005181     -0.015029
     -3.33145     -0.87829      7.86605         0.004309     -0.005614     -0.000549
     -1.73431      0.10122      9.78995         0.030520     -0.036975     -0.003891
     -1.74702      1.33742      2.42982         0.000810     -0.011863      0.012513
     -1.70188      1.10080      7.33159         0.011283     -0.018808     -0.006469
     -1.05639      1.90717      4.89513        -0.029345      0.022948      0.000374
     -0.77313      3.52210      6.96814         0.003020      0.007928      0.002891
     -0.73398     -1.34365      7.77725         0.003837     -0.022082     -0.021416
     -0.52720     -1.05026     11.90728        -0.000768     -0.012200      0.021272
     -4.64258      1.80662      9.67104        -0.192754     -0.166608      0.042567
      0.71986     -3.50126      7.72041         0.023049     -0.001744      0.013106
      0.84540      5.57130      6.65728         0.005325     -0.009572     -0.009839
      0.76764      1.09628      3.11259        -0.001318      0.006152      0.016675
      0.88047     -1.86301      9.83462        -0.011374      0.006011      0.006328
      0.87919      1.42428      6.65324        -0.002510      0.015381     -0.023316
      1.49406     -4.92364      9.81080         0.042545      0.000291      0.008691
      1.92793     -1.14196      7.54676        -0.001674      0.024275      0.022513
      1.95985     -0.54965      4.84157         0.071701      0.051296      0.005190
     -2.09287      1.03980     12.24136         0.003864     -0.014332      0.001884
     -5.85290     -1.33201      7.23762         0.004193     -0.002786     -0.007180
     -1.73866      5.97508      7.13934         0.020061      0.044555     -0.024469
      3.39080      1.18534      3.45441         0.020007      0.029657      0.023846
      3.69934      0.89517      6.58224         0.018365      0.007154      0.005928
      4.53800      3.38794      6.98958         0.003450     -0.002732      0.001009
     -4.60269     -1.84191      8.14267         0.005674     -0.010269     -0.015677
     -1.86933     -0.26017      8.19845         0.019913     -0.033641     -0.010726
     -1.86419     -0.30926     11.36292         0.011842     -0.021192      0.000404
     -0.65558      5.02464      6.37339         0.002359      0.008968     -0.016189
     -0.61452      1.96446      6.46895        -0.015941      0.013206     -0.007435
     -0.58046      1.97348      3.34616        -0.010265      0.004644      0.011764
      0.72620     -1.94424      8.22690         0.006499     -0.006352      0.009977
      0.75439     -1.94358     11.43941        -0.002954     -0.003351      0.010350
      0.89293     -5.00035      8.31430         0.051889      0.003449      0.019506
      2.09827      0.24769      3.34774         0.040688      0.064049     -0.022057
      4.93524      1.88143      6.46211         0.031658      0.005268      0.001425
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.06395646 eV

  ML energy  without entropy=     -320.06395646  ML energy(sigma->0) =     -320.06395646

      MLFF:  cpu time      0.0111: real time      0.0121
     LOOP+:  cpu time      0.0111: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.75036845 E(eV): -.32006396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      445  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.40004   -11.36909   -11.41914     1.45375    -0.69977    -0.14960
  in kB     -24.69256   -22.63960   -22.73926     2.89490    -1.39347    -0.29791
  external pressure =      -23.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.36 kB
  Total+kin.   -24.692     -22.639     -22.739       2.895      -1.393      -0.298
  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)
 -----------------------------------------------------------------------------------
      2.13211      0.24605      6.56272         0.022560      0.050445      0.051658
     -3.78698      2.55226      9.55239        -0.202895     -0.081549     -0.136018
      1.39794     -1.92715      4.83269         0.013795      0.067325      0.021413
      0.36277     -1.87079      5.19267         0.007314      0.025620      0.015896
      1.44249     -2.32041      3.81678        -0.012846      0.016201      0.004634
      2.01290     -2.52381      5.51072         0.005068      0.008134     -0.002815
     -5.02670     -1.77232      9.71115         0.000655     -0.017233     -0.009330
     -4.20294     -3.38268      7.78623        -0.002627     -0.005121     -0.015013
     -3.33143     -0.87831      7.86604         0.004223     -0.005418     -0.000416
     -1.73418      0.10107      9.78994         0.030353     -0.036659     -0.003878
     -1.74702      1.33737      2.42987         0.000951     -0.011842      0.012449
     -1.70183      1.10072      7.33156         0.011231     -0.018552     -0.006265
     -1.05652      1.90726      4.89513        -0.029008      0.022830      0.000402
     -0.77312      3.52214      6.96815         0.002718      0.007963      0.002909
     -0.73397     -1.34375      7.77716         0.003744     -0.022058     -0.021347
     -0.52720     -1.05031     11.90737        -0.000766     -0.012168      0.021242
     -4.64340      1.80592      9.67122        -0.191589     -0.166317      0.042653
      0.71995     -3.50127      7.72047         0.023539     -0.001555      0.012769
      0.84543      5.57126      6.65724         0.005334     -0.009590     -0.009860
      0.76763      1.09631      3.11266        -0.001136      0.006120      0.016759
      0.88042     -1.86298      9.83465        -0.011501      0.005970      0.006276
      0.87918      1.42434      6.65314        -0.002458      0.015400     -0.023131
      1.49424     -4.92364      9.81084         0.042234      0.000224      0.008591
      1.92792     -1.14186      7.54686        -0.001682      0.024366      0.022372
      1.96016     -0.54943      4.84159         0.071148      0.050335      0.005174
     -2.09285      1.03974     12.24137         0.003884     -0.014155      0.001643
     -5.85288     -1.33203      7.23759         0.004230     -0.002718     -0.007185
     -1.73858      5.97527      7.13924         0.020072      0.044310     -0.024057
      3.39089      1.18546      3.45452         0.019844      0.029848      0.023320
      3.69942      0.89520      6.58227         0.018239      0.007197      0.006078
      4.53801      3.38793      6.98958         0.003644     -0.002712      0.001041
     -4.60268     -1.84194      8.14263         0.005663     -0.010166     -0.015515
     -1.86928     -0.26026      8.19843         0.019852     -0.033394     -0.010648
     -1.86416     -0.30931     11.36292         0.011828     -0.021143      0.000323
     -0.65557      5.02466      6.37335         0.002239      0.009064     -0.015985
     -0.61455      1.96449      6.46893        -0.015835      0.013315     -0.007252
     -0.58048      1.97349      3.34619        -0.009929      0.004612      0.011728
      0.72621     -1.94426      8.22693         0.006603     -0.006075      0.009819
      0.75438     -1.94359     11.43944        -0.002875     -0.003295      0.010327
      0.89306     -5.00035      8.31435         0.051854      0.003693      0.019100
      2.09837      0.24784      3.34769         0.040682      0.063572     -0.021360
      4.93532      1.88144      6.46211         0.031644      0.005175      0.001500
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.06483627 eV

  ML energy  without entropy=     -320.06483627  ML energy(sigma->0) =     -320.06483627

      MLFF:  cpu time      0.0132: real time      0.0136
     LOOP+:  cpu time      0.0132: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.75257413 E(eV): -.32006484E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      446  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.39708   -11.37127   -11.42309     1.45623    -0.70039    -0.14773
  in kB     -24.68667   -22.64394   -22.74713     2.89983    -1.39471    -0.29417
  external pressure =      -23.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.36 kB
  Total+kin.   -24.686     -22.644     -22.747       2.900      -1.395      -0.294
  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)
 -----------------------------------------------------------------------------------
      2.13217      0.24618      6.56285         0.022383      0.050154      0.050929
     -3.78813      2.55180      9.55162        -0.202461     -0.081028     -0.135447
      1.39802     -1.92676      4.83281         0.013092      0.066470      0.021132
      0.36294     -1.87021      5.19304         0.007133      0.025408      0.015788
      1.44221     -2.32004      3.81689        -0.012965      0.016044      0.004553
      2.01302     -2.52363      5.51066         0.004843      0.007914     -0.002863
     -5.02669     -1.77240      9.71111         0.000607     -0.017123     -0.009237
     -4.20296     -3.38270      7.78617        -0.002604     -0.005062     -0.014995
     -3.33141     -0.87833      7.86604         0.004137     -0.005224     -0.000285
     -1.73405      0.10091      9.78992         0.030189     -0.036346     -0.003864
     -1.74701      1.33732      2.42993         0.001092     -0.011820      0.012385
     -1.70178      1.10064      7.33154         0.011181     -0.018300     -0.006063
     -1.05664      1.90736      4.89513        -0.028675      0.022712      0.000428
     -0.77310      3.52217      6.96816         0.002422      0.007996      0.002926
     -0.73395     -1.34384      7.77707         0.003652     -0.022033     -0.021278
     -0.52721     -1.05036     11.90746        -0.000763     -0.012136      0.021210
     -4.64421      1.80521      9.67140        -0.190427     -0.166028      0.042740
      0.72005     -3.50127      7.72053         0.024023     -0.001368      0.012438
      0.84545      5.57122      6.65719         0.005343     -0.009607     -0.009881
      0.76763      1.09633      3.11273        -0.000958      0.006086      0.016847
      0.88038     -1.86296      9.83468        -0.011626      0.005930      0.006224
      0.87917      1.42441      6.65304        -0.002406      0.015418     -0.022950
      1.49442     -4.92364      9.81087         0.041922      0.000157      0.008492
      1.92791     -1.14176      7.54695        -0.001690      0.024453      0.022232
      1.96046     -0.54921      4.84162         0.070598      0.049391      0.005159
     -2.09284      1.03968     12.24137         0.003903     -0.013979      0.001406
     -5.85286     -1.33204      7.23756         0.004265     -0.002650     -0.007191
     -1.73849      5.97546      7.13914         0.020081      0.044065     -0.023650
      3.39097      1.18559      3.45462         0.019682      0.030032      0.022805
      3.69949      0.89523      6.58229         0.018114      0.007239      0.006221
      4.53803      3.38792      6.98959         0.003836     -0.002693      0.001072
     -4.60266     -1.84196      8.14259         0.005652     -0.010063     -0.015355
     -1.86924     -0.26034      8.19840         0.019790     -0.033147     -0.010570
     -1.86413     -0.30936     11.36292         0.011814     -0.021092      0.000244
     -0.65557      5.02469      6.37331         0.002124      0.009155     -0.015785
     -0.61459      1.96453      6.46892        -0.015728      0.013422     -0.007072
     -0.58051      1.97350      3.34622        -0.009597      0.004580      0.011692
      0.72623     -1.94427      8.22695         0.006704     -0.005801      0.009664
      0.75438     -1.94359     11.43946        -0.002796     -0.003239      0.010304
      0.89318     -5.00034      8.31439         0.051813      0.003932      0.018698
      2.09847      0.24800      3.34763         0.040675      0.063095     -0.020676
      4.93539      1.88145      6.46212         0.031628      0.005082      0.001573
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.06571086 eV

  ML energy  without entropy=     -320.06571086  ML energy(sigma->0) =     -320.06571086

      MLFF:  cpu time      0.0130: real time      0.0170
     LOOP+:  cpu time      0.0130: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.75477623 E(eV): -.32006571E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      447  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.39421   -11.37355   -11.42709     1.45868    -0.70101    -0.14586
  in kB     -24.68094   -22.64847   -22.75509     2.90470    -1.39594    -0.29045
  external pressure =      -23.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.36 kB
  Total+kin.   -24.681     -22.648     -22.755       2.905      -1.396      -0.290
  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)
 -----------------------------------------------------------------------------------
      2.13223      0.24630      6.56298         0.022206      0.049865      0.050210
     -3.78928      2.55134      9.55085        -0.202025     -0.080513     -0.134881
      1.39810     -1.92638      4.83293         0.012398      0.065631      0.020853
      0.36311     -1.86963      5.19340         0.006953      0.025198      0.015680
      1.44192     -2.31967      3.81699        -0.013082      0.015889      0.004472
      2.01313     -2.52344      5.51060         0.004619      0.007698     -0.002911
     -5.02669     -1.77247      9.71107         0.000558     -0.017013     -0.009145
     -4.20297     -3.38272      7.78611        -0.002581     -0.005002     -0.014973
     -3.33139     -0.87836      7.86604         0.004052     -0.005032     -0.000154
     -1.73392      0.10075      9.78990         0.030026     -0.036036     -0.003849
     -1.74701      1.33727      2.42998         0.001231     -0.011797      0.012318
     -1.70173      1.10056      7.33151         0.011133     -0.018049     -0.005863
     -1.05677      1.90746      4.89513        -0.028344      0.022595      0.000455
     -0.77309      3.52221      6.96817         0.002130      0.008028      0.002945
     -0.73394     -1.34393      7.77698         0.003561     -0.022006     -0.021209
     -0.52721     -1.05041     11.90755        -0.000760     -0.012104      0.021176
     -4.64503      1.80450      9.67158        -0.189269     -0.165741      0.042829
      0.72015     -3.50128      7.72058         0.024501     -0.001184      0.012111
      0.84547      5.57118      6.65715         0.005352     -0.009623     -0.009901
      0.76762      1.09636      3.11280        -0.000783      0.006052      0.016939
      0.88033     -1.86293      9.83470        -0.011749      0.005891      0.006173
      0.87916      1.42447      6.65295        -0.002354      0.015435     -0.022773
      1.49460     -4.92364      9.81091         0.041611      0.000090      0.008394
      1.92790     -1.14165      7.54705        -0.001697      0.024538      0.022094
      1.96076     -0.54900      4.84164         0.070051      0.048462      0.005143
     -2.09282      1.03962     12.24138         0.003919     -0.013807      0.001174
     -5.85285     -1.33205      7.23753         0.004300     -0.002583     -0.007196
     -1.73841      5.97565      7.13903         0.020088      0.043820     -0.023249
      3.39106      1.18571      3.45472         0.019522      0.030209      0.022302
      3.69957      0.89526      6.58232         0.017988      0.007280      0.006357
      4.53804      3.38790      6.98959         0.004028     -0.002674      0.001103
     -4.60265     -1.84199      8.14256         0.005640     -0.009959     -0.015196
     -1.86919     -0.26042      8.19838         0.019726     -0.032901     -0.010492
     -1.86410     -0.30941     11.36292         0.011800     -0.021041      0.000165
     -0.65556      5.02471      6.37328         0.002012      0.009242     -0.015588
     -0.61463      1.96456      6.46890        -0.015621      0.013527     -0.006895
     -0.58053      1.97352      3.34625        -0.009268      0.004550      0.011657
      0.72624     -1.94429      8.22698         0.006802     -0.005529      0.009510
      0.75437     -1.94360     11.43949        -0.002718     -0.003186      0.010278
      0.89331     -5.00033      8.31444         0.051767      0.004166      0.018302
      2.09856      0.24815      3.34758         0.040666      0.062620     -0.020005
      4.93547      1.88147      6.46212         0.031610      0.004990      0.001642
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.06658031 eV

  ML energy  without entropy=     -320.06658031  ML energy(sigma->0) =     -320.06658031

      MLFF:  cpu time      0.0106: real time      0.0240
     LOOP+:  cpu time      0.0106: real time      0.0240

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.75697482 E(eV): -.32006658E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      448  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.39142   -11.37591   -11.43113     1.46110    -0.70162    -0.14399
  in kB     -24.67539   -22.65318   -22.76313     2.90953    -1.39715    -0.28673
  external pressure =      -23.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.36 kB
  Total+kin.   -24.675     -22.653     -22.763       2.910      -1.397      -0.287
  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)
 -----------------------------------------------------------------------------------
      2.13228      0.24643      6.56311         0.022030      0.049578      0.049500
     -3.79043      2.55088      9.55008        -0.201588     -0.080002     -0.134319
      1.39818     -1.92600      4.83305         0.011712      0.064805      0.020575
      0.36327     -1.86905      5.19375         0.006776      0.024991      0.015572
      1.44162     -2.31931      3.81710        -0.013197      0.015737      0.004393
      2.01324     -2.52326      5.51053         0.004398      0.007486     -0.002958
     -5.02669     -1.77254      9.71103         0.000510     -0.016901     -0.009054
     -4.20298     -3.38274      7.78604        -0.002556     -0.004942     -0.014949
     -3.33138     -0.87838      7.86604         0.003968     -0.004841     -0.000025
     -1.73380      0.10060      9.78989         0.029865     -0.035728     -0.003834
     -1.74701      1.33722      2.43003         0.001370     -0.011772      0.012250
     -1.70169      1.10049      7.33148         0.011086     -0.017802     -0.005665
     -1.05689      1.90755      4.89514        -0.028017      0.022479      0.000481
     -0.77308      3.52224      6.96819         0.001843      0.008059      0.002963
     -0.73392     -1.34403      7.77688         0.003471     -0.021978     -0.021138
     -0.52721     -1.05046     11.90764        -0.000756     -0.012071      0.021140
     -4.64584      1.80380      9.67176        -0.188113     -0.165455      0.042920
      0.72025     -3.50129      7.72063         0.024972     -0.001002      0.011790
      0.84550      5.57114      6.65711         0.005360     -0.009638     -0.009920
      0.76762      1.09638      3.11288        -0.000611      0.006018      0.017034
      0.88028     -1.86290      9.83473        -0.011871      0.005852      0.006121
      0.87915      1.42454      6.65285        -0.002301      0.015452     -0.022599
      1.49478     -4.92364      9.81095         0.041300      0.000023      0.008296
      1.92790     -1.14155      7.54714        -0.001704      0.024621      0.021958
      1.96106     -0.54879      4.84166         0.069507      0.047548      0.005127
     -2.09280      1.03956     12.24139         0.003933     -0.013637      0.000945
     -5.85283     -1.33206      7.23750         0.004335     -0.002516     -0.007202
     -1.73832      5.97583      7.13893         0.020095      0.043573     -0.022854
      3.39114      1.18584      3.45481         0.019363      0.030379      0.021811
      3.69965      0.89529      6.58235         0.017863      0.007320      0.006487
      4.53806      3.38789      6.98959         0.004218     -0.002655      0.001133
     -4.60264     -1.84201      8.14252         0.005626     -0.009854     -0.015037
     -1.86914     -0.26050      8.19835         0.019663     -0.032655     -0.010413
     -1.86407     -0.30946     11.36292         0.011786     -0.020989      0.000088
     -0.65556      5.02473      6.37324         0.001904      0.009325     -0.015395
     -0.61467      1.96459      6.46888        -0.015513      0.013628     -0.006721
     -0.58056      1.97353      3.34628        -0.008944      0.004520      0.011622
      0.72626     -1.94430      8.22700         0.006897     -0.005261      0.009357
      0.75436     -1.94361     11.43951        -0.002640     -0.003133      0.010252
      0.89344     -5.00032      8.31449         0.051715      0.004395      0.017910
      2.09866      0.24831      3.34753         0.040655      0.062147     -0.019347
      4.93555      1.88148      6.46212         0.031591      0.004897      0.001709
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.06744468 eV

  ML energy  without entropy=     -320.06744468  ML energy(sigma->0) =     -320.06744468

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.75916993 E(eV): -.32006744E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      449  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.38871   -11.37837   -11.43520     1.46350    -0.70222    -0.14213
  in kB     -24.66999   -22.65808   -22.77125     2.91431    -1.39835    -0.28303
  external pressure =      -23.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.37 kB
  Total+kin.   -24.670     -22.658     -22.771       2.914      -1.398      -0.283
  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)
 -----------------------------------------------------------------------------------
      2.13234      0.24656      6.56324         0.021856      0.049293      0.048800
     -3.79158      2.55042      9.54931        -0.201150     -0.079497     -0.133761
      1.39825     -1.92563      4.83317         0.011034      0.063994      0.020299
      0.36343     -1.86847      5.19411         0.006600      0.024787      0.015463
      1.44132     -2.31895      3.81720        -0.013309      0.015587      0.004314
      2.01335     -2.52308      5.51047         0.004179      0.007279     -0.003003
     -5.02669     -1.77262      9.71099         0.000460     -0.016788     -0.008964
     -4.20299     -3.38277      7.78598        -0.002531     -0.004881     -0.014923
     -3.33136     -0.87840      7.86604         0.003884     -0.004652      0.000103
     -1.73367      0.10045      9.78987         0.029706     -0.035422     -0.003820
     -1.74700      1.33717      2.43008         0.001509     -0.011747      0.012181
     -1.70164      1.10041      7.33146         0.011042     -0.017558     -0.005470
     -1.05701      1.90765      4.89514        -0.027692      0.022363      0.000507
     -0.77307      3.52227      6.96820         0.001561      0.008087      0.002982
     -0.73390     -1.34412      7.77679         0.003381     -0.021949     -0.021067
     -0.52722     -1.05051     11.90773        -0.000751     -0.012039      0.021103
     -4.64665      1.80309      9.67195        -0.186961     -0.165171      0.043011
      0.72036     -3.50129      7.72069         0.025437     -0.000823      0.011474
      0.84552      5.57110      6.65707         0.005369     -0.009652     -0.009939
      0.76762      1.09641      3.11295        -0.000443      0.005982      0.017131
      0.88023     -1.86288      9.83476        -0.011991      0.005813      0.006069
      0.87914      1.42460      6.65275        -0.002249      0.015467     -0.022430
      1.49496     -4.92364      9.81098         0.040989     -0.000045      0.008198
      1.92789     -1.14145      7.54724        -0.001710      0.024700      0.021823
      1.96136     -0.54858      4.84168         0.068965      0.046650      0.005110
     -2.09279      1.03950     12.24139         0.003944     -0.013469      0.000719
     -5.85281     -1.33207      7.23747         0.004368     -0.002450     -0.007208
     -1.73823      5.97602      7.13883         0.020100      0.043326     -0.022464
      3.39123      1.18597      3.45491         0.019205      0.030542      0.021330
      3.69973      0.89532      6.58237         0.017738      0.007360      0.006610
      4.53808      3.38788      6.98960         0.004408     -0.002636      0.001164
     -4.60262     -1.84204      8.14248         0.005612     -0.009749     -0.014880
     -1.86909     -0.26058      8.19832         0.019598     -0.032410     -0.010333
     -1.86404     -0.30951     11.36292         0.011773     -0.020935      0.000012
     -0.65555      5.02475      6.37320         0.001800      0.009402     -0.015206
     -0.61471      1.96462      6.46886        -0.015404      0.013727     -0.006550
     -0.58058      1.97354      3.34631        -0.008624      0.004491      0.011588
      0.72628     -1.94432      8.22702         0.006989     -0.004997      0.009206
      0.75436     -1.94362     11.43954        -0.002562     -0.003081      0.010225
      0.89356     -5.00031      8.31453         0.051658      0.004620      0.017522
      2.09876      0.24846      3.34748         0.040643      0.061676     -0.018701
      4.93562      1.88149      6.46213         0.031570      0.004805      0.001773
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.06830403 eV

  ML energy  without entropy=     -320.06830403  ML energy(sigma->0) =     -320.06830403

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.76136161 E(eV): -.32006830E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      450  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.38608   -11.38092   -11.43932     1.46588    -0.70282    -0.14027
  in kB     -24.66475   -22.66316   -22.77945     2.91905    -1.39954    -0.27933
  external pressure =      -23.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.37 kB
  Total+kin.   -24.664     -22.663     -22.779       2.919      -1.399      -0.279
  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)
 -----------------------------------------------------------------------------------
      2.13240      0.24668      6.56337         0.021683      0.049009      0.048109
     -3.79273      2.54996      9.54854        -0.200712     -0.078997     -0.133208
      1.39831     -1.92526      4.83329         0.010364      0.063197      0.020026
      0.36359     -1.86790      5.19447         0.006426      0.024586      0.015355
      1.44102     -2.31859      3.81730        -0.013419      0.015440      0.004237
      2.01345     -2.52291      5.51040         0.003963      0.007075     -0.003049
     -5.02668     -1.77269      9.71096         0.000411     -0.016674     -0.008874
     -4.20300     -3.38279      7.78591        -0.002504     -0.004821     -0.014894
     -3.33134     -0.87842      7.86604         0.003801     -0.004465      0.000229
     -1.73354      0.10029      9.78985         0.029548     -0.035119     -0.003804
     -1.74699      1.33712      2.43014         0.001646     -0.011721      0.012110
     -1.70159      1.10033      7.33143         0.010999     -0.017316     -0.005278
     -1.05713      1.90775      4.89514        -0.027371      0.022248      0.000533
     -0.77307      3.52231      6.96821         0.001284      0.008115      0.003000
     -0.73389     -1.34422      7.77670         0.003293     -0.021918     -0.020995
     -0.52722     -1.05057     11.90782        -0.000747     -0.012006      0.021064
     -4.64745      1.80238      9.67213        -0.185810     -0.164888      0.043103
      0.72047     -3.50129      7.72074         0.025895     -0.000647      0.011162
      0.84554      5.57106      6.65702         0.005377     -0.009665     -0.009957
      0.76761      1.09644      3.11302        -0.000278      0.005946      0.017232
      0.88018     -1.86285      9.83478        -0.012109      0.005775      0.006018
      0.87913      1.42467      6.65265        -0.002196      0.015483     -0.022264
      1.49513     -4.92364      9.81102         0.040680     -0.000112      0.008100
      1.92788     -1.14134      7.54733        -0.001716      0.024778      0.021690
      1.96166     -0.54838      4.84170         0.068426      0.045766      0.005094
     -2.09277      1.03945     12.24140         0.003954     -0.013304      0.000498
     -5.85279     -1.33208      7.23744         0.004401     -0.002384     -0.007213
     -1.73815      5.97621      7.13873         0.020103      0.043078     -0.022081
      3.39131      1.18610      3.45500         0.019049      0.030699      0.020860
      3.69980      0.89535      6.58240         0.017613      0.007399      0.006726
      4.53809      3.38787      6.98960         0.004597     -0.002618      0.001194
     -4.60261     -1.84206      8.14245         0.005597     -0.009644     -0.014723
     -1.86904     -0.26066      8.19830         0.019532     -0.032166     -0.010254
     -1.86401     -0.30956     11.36293         0.011760     -0.020881     -0.000062
     -0.65555      5.02477      6.37316         0.001700      0.009476     -0.015019
     -0.61474      1.96466      6.46885        -0.015295      0.013822     -0.006381
     -0.58060      1.97355      3.34633        -0.008308      0.004463      0.011554
      0.72629     -1.94433      8.22705         0.007078     -0.004735      0.009057
      0.75435     -1.94363     11.43956        -0.002485     -0.003030      0.010196
      0.89369     -5.00030      8.31457         0.051596      0.004840      0.017139
      2.09886      0.24861      3.34744         0.040629      0.061206     -0.018067
      4.93570      1.88150      6.46213         0.031547      0.004713      0.001834
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.06915844 eV

  ML energy  without entropy=     -320.06915844  ML energy(sigma->0) =     -320.06915844

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.76354992 E(eV): -.32006916E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      451  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.38353   -11.38357   -11.44349     1.46823    -0.70341    -0.13842
  in kB     -24.65968   -22.66842   -22.78775     2.92373    -1.40072    -0.27564
  external pressure =      -23.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.37 kB
  Total+kin.   -24.659     -22.668     -22.788       2.924      -1.401      -0.276
  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)
 -----------------------------------------------------------------------------------
      2.13245      0.24681      6.56349         0.021510      0.048726      0.047428
     -3.79388      2.54950      9.54777        -0.200273     -0.078501     -0.132659
      1.39838     -1.92489      4.83341         0.009702      0.062413      0.019754
      0.36374     -1.86733      5.19482         0.006254      0.024386      0.015244
      1.44072     -2.31823      3.81740        -0.013526      0.015295      0.004160
      2.01355     -2.52275      5.51033         0.003748      0.006875     -0.003093
     -5.02668     -1.77276      9.71092         0.000361     -0.016559     -0.008785
     -4.20301     -3.38281      7.78585        -0.002477     -0.004761     -0.014862
     -3.33132     -0.87844      7.86604         0.003719     -0.004280      0.000355
     -1.73341      0.10014      9.78984         0.029393     -0.034818     -0.003789
     -1.74699      1.33707      2.43019         0.001783     -0.011694      0.012038
     -1.70154      1.10026      7.33141         0.010958     -0.017077     -0.005087
     -1.05725      1.90784      4.89514        -0.027054      0.022134      0.000559
     -0.77306      3.52234      6.96822         0.001011      0.008140      0.003019
     -0.73387     -1.34431      7.77661         0.003205     -0.021886     -0.020923
     -0.52722     -1.05062     11.90791        -0.000741     -0.011973      0.021024
     -4.64826      1.80167      9.67232        -0.184663     -0.164607      0.043197
      0.72058     -3.50130      7.72079         0.026347     -0.000473      0.010856
      0.84556      5.57102      6.65698         0.005386     -0.009678     -0.009975
      0.76761      1.09646      3.11310        -0.000117      0.005909      0.017335
      0.88013     -1.86283      9.83481        -0.012226      0.005737      0.005967
      0.87912      1.42474      6.65256        -0.002143      0.015497     -0.022102
      1.49531     -4.92364      9.81105         0.040370     -0.000179      0.008003
      1.92787     -1.14123      7.54743        -0.001722      0.024852      0.021559
      1.96196     -0.54818      4.84173         0.067891      0.044896      0.005077
     -2.09275      1.03939     12.24140         0.003962     -0.013142      0.000280
     -5.85277     -1.33209      7.23741         0.004434     -0.002318     -0.007219
     -1.73806      5.97639      7.13864         0.020106      0.042830     -0.021702
      3.39139      1.18623      3.45510         0.018894      0.030849      0.020400
      3.69988      0.89538      6.58243         0.017489      0.007437      0.006837
      4.53811      3.38786      6.98961         0.004784     -0.002601      0.001224
     -4.60259     -1.84208      8.14241         0.005581     -0.009538     -0.014568
     -1.86900     -0.26074      8.19827         0.019466     -0.031922     -0.010174
     -1.86399     -0.30962     11.36293         0.011747     -0.020826     -0.000135
     -0.65554      5.02480      6.37312         0.001603      0.009546     -0.014836
     -0.61478      1.96469      6.46883        -0.015185      0.013915     -0.006216
     -0.58062      1.97356      3.34636        -0.007997      0.004437      0.011523
      0.72631     -1.94434      8.22707         0.007165     -0.004477      0.008910
      0.75434     -1.94363     11.43959        -0.002409     -0.002981      0.010166
      0.89382     -5.00029      8.31462         0.051530      0.005056      0.016761
      2.09896      0.24876      3.34739         0.040613      0.060738     -0.017446
      4.93578      1.88151      6.46214         0.031523      0.004622      0.001893
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.07000795 eV

  ML energy  without entropy=     -320.07000795  ML energy(sigma->0) =     -320.07000795

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.76573489 E(eV): -.32007001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      452  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.38114   -11.38638   -11.44774     1.47064    -0.70406    -0.13651
  in kB     -24.65492   -22.67402   -22.79621     2.92853    -1.40201    -0.27183
  external pressure =      -23.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.37 kB
  Total+kin.   -24.655     -22.674     -22.796       2.929      -1.402      -0.272
  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)
 -----------------------------------------------------------------------------------
      2.13251      0.24694      6.56361         0.021339      0.048445      0.046756
     -3.79504      2.54905      9.54701        -0.199833     -0.078011     -0.132115
      1.39844     -1.92452      4.83352         0.009021      0.061669      0.019506
      0.36389     -1.86676      5.19518         0.006083      0.024190      0.015135
      1.44041     -2.31787      3.81749        -0.013631      0.015152      0.004084
      2.01364     -2.52258      5.51026         0.003537      0.006679     -0.003137
     -5.02668     -1.77283      9.71088         0.000310     -0.016444     -0.008697
     -4.20302     -3.38283      7.78578        -0.002450     -0.004700     -0.014827
     -3.33131     -0.87846      7.86604         0.003638     -0.004096      0.000479
     -1.73328      0.09999      9.78982         0.029240     -0.034520     -0.003773
     -1.74698      1.33701      2.43024         0.001919     -0.011666      0.011965
     -1.70150      1.10018      7.33139         0.010945     -0.016867     -0.004921
     -1.05737      1.90794      4.89514        -0.026739      0.022021      0.000584
     -0.77305      3.52238      6.96824         0.000743      0.008165      0.003038
     -0.73386     -1.34440      7.77652         0.003118     -0.021853     -0.020850
     -0.52723     -1.05067     11.90801        -0.000736     -0.011939      0.020982
     -4.64906      1.80095      9.67250        -0.183518     -0.164327      0.043292
      0.72069     -3.50130      7.72083         0.026792     -0.000301      0.010554
      0.84559      5.57097      6.65694         0.005394     -0.009689     -0.009992
      0.76761      1.09649      3.11317         0.000042      0.005872      0.017441
      0.88007     -1.86280      9.83483        -0.012341      0.005699      0.005915
      0.87911      1.42480      6.65246        -0.002090      0.015512     -0.021944
      1.49549     -4.92364      9.81109         0.040062     -0.000246      0.007907
      1.92787     -1.14113      7.54752        -0.001728      0.024925      0.021429
      1.96225     -0.54798      4.84175         0.067358      0.044041      0.005060
     -2.09274      1.03933     12.24140         0.003967     -0.012982      0.000067
     -5.85275     -1.33210      7.23738         0.004466     -0.002253     -0.007225
     -1.73797      5.97658      7.13854         0.020107      0.042582     -0.021329
      3.39147      1.18637      3.45519         0.018740      0.030993      0.019951
      3.69996      0.89541      6.58246         0.017365      0.007474      0.006942
      4.53813      3.38785      6.98961         0.004970     -0.002583      0.001254
     -4.60258     -1.84211      8.14237         0.005564     -0.009432     -0.014413
     -1.86895     -0.26082      8.19825         0.019399     -0.031679     -0.010093
     -1.86396     -0.30967     11.36292         0.011734     -0.020771     -0.000207
     -0.65554      5.02482      6.37309         0.001509      0.009611     -0.014656
     -0.61482      1.96472      6.46882        -0.015075      0.014006     -0.006053
     -0.58064      1.97357      3.34639        -0.007689      0.004410      0.011491
      0.72633     -1.94435      8.22709         0.007249     -0.004222      0.008764
      0.75434     -1.94364     11.43961        -0.002332     -0.002932      0.010136
      0.89394     -5.00028      8.31466         0.051458      0.005267      0.016388
      2.09906      0.24891      3.34735         0.040594      0.060273     -0.016836
      4.93586      1.88153      6.46214         0.031497      0.004530      0.001950
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.07085263 eV

  ML energy  without entropy=     -320.07085263  ML energy(sigma->0) =     -320.07085263

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.76791657 E(eV): -.32007085E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      453  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.37875   -11.38919   -11.45197     1.47295    -0.70463    -0.13467
  in kB     -24.65016   -22.67963   -22.80463     2.93312    -1.40315    -0.26817
  external pressure =      -23.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.38 kB
  Total+kin.   -24.650     -22.679     -22.805       2.933      -1.403      -0.268
  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)
 -----------------------------------------------------------------------------------
      2.13256      0.24706      6.56374         0.021169      0.048166      0.046093
     -3.79619      2.54860      9.54624        -0.199392     -0.077525     -0.131575
      1.39849     -1.92416      4.83363         0.008379      0.060909      0.019235
      0.36403     -1.86620      5.19553         0.005910      0.023997      0.015028
      1.44009     -2.31752      3.81759        -0.013734      0.015013      0.004011
      2.01372     -2.52242      5.51019         0.003326      0.006487     -0.003180
     -5.02668     -1.77291      9.71084         0.000260     -0.016327     -0.008610
     -4.20303     -3.38285      7.78572        -0.002421     -0.004639     -0.014791
     -3.33129     -0.87848      7.86604         0.003557     -0.003914      0.000601
     -1.73316      0.09984      9.78981         0.029088     -0.034224     -0.003757
     -1.74697      1.33696      2.43029         0.002054     -0.011638      0.011890
     -1.70145      1.10011      7.33136         0.010907     -0.016634     -0.004735
     -1.05749      1.90803      4.89515        -0.026428      0.021908      0.000609
     -0.77305      3.52241      6.96825         0.000480      0.008188      0.003058
     -0.73385     -1.34450      7.77643         0.003032     -0.021818     -0.020777
     -0.52723     -1.05072     11.90810        -0.000730     -0.011906      0.020939
     -4.64986      1.80024      9.67269        -0.182376     -0.164048      0.043388
      0.72080     -3.50130      7.72088         0.027231     -0.000132      0.010257
      0.84561      5.57093      6.65690         0.005402     -0.009700     -0.010009
      0.76761      1.09651      3.11324         0.000198      0.005833      0.017549
      0.88002     -1.86278      9.83486        -0.012454      0.005662      0.005865
      0.87910      1.42487      6.65236        -0.002037      0.015525     -0.021788
      1.49566     -4.92364      9.81112         0.039755     -0.000313      0.007810
      1.92786     -1.14102      7.54761        -0.001733      0.024995      0.021301
      1.96255     -0.54778      4.84177         0.066827      0.043200      0.005043
     -2.09272      1.03927     12.24140         0.003971     -0.012825     -0.000143
     -5.85273     -1.33211      7.23734         0.004497     -0.002189     -0.007230
     -1.73789      5.97677      7.13845         0.020106      0.042334     -0.020962
      3.39156      1.18650      3.45528         0.018588      0.031131      0.019512
      3.70003      0.89545      6.58249         0.017241      0.007511      0.007041
      4.53815      3.38784      6.98962         0.005156     -0.002566      0.001283
     -4.60257     -1.84213      8.14234         0.005547     -0.009325     -0.014259
     -1.86890     -0.26090      8.19822         0.019332     -0.031437     -0.010013
     -1.86393     -0.30972     11.36292         0.011722     -0.020714     -0.000278
     -0.65553      5.02484      6.37305         0.001419      0.009673     -0.014480
     -0.61486      1.96476      6.46880        -0.014963      0.014094     -0.005893
     -0.58066      1.97358      3.34642        -0.007385      0.004385      0.011459
      0.72634     -1.94436      8.22711         0.007329     -0.003970      0.008619
      0.75433     -1.94365     11.43964        -0.002257     -0.002884      0.010104
      0.89407     -5.00026      8.31470         0.051382      0.005473      0.016019
      2.09916      0.24906      3.34730         0.040574      0.059809     -0.016238
      4.93594      1.88154      6.46215         0.031470      0.004440      0.002004
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.07169255 eV

  ML energy  without entropy=     -320.07169255  ML energy(sigma->0) =     -320.07169255

      MLFF:  cpu time      0.0100: real time      0.0152
     LOOP+:  cpu time      0.0100: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.77009501 E(eV): -.32007169E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      454  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.37643   -11.39210   -11.45623     1.47523    -0.70520    -0.13284
  in kB     -24.64554   -22.68541   -22.81311     2.93766    -1.40429    -0.26452
  external pressure =      -23.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.38 kB
  Total+kin.   -24.645     -22.685     -22.813       2.938      -1.404      -0.264
  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)
 -----------------------------------------------------------------------------------
      2.13262      0.24719      6.56386         0.021000      0.047889      0.045439
     -3.79735      2.54814      9.54547        -0.198951     -0.077043     -0.131040
      1.39855     -1.92381      4.83375         0.007745      0.060162      0.018966
      0.36417     -1.86564      5.19588         0.005740      0.023806      0.014920
      1.43978     -2.31717      3.81769        -0.013835      0.014875      0.003939
      2.01381     -2.52227      5.51012         0.003117      0.006300     -0.003222
     -5.02668     -1.77298      9.71080         0.000209     -0.016210     -0.008523
     -4.20304     -3.38287      7.78566        -0.002392     -0.004579     -0.014752
     -3.33128     -0.87850      7.86604         0.003477     -0.003734      0.000723
     -1.73303      0.09969      9.78979         0.028939     -0.033931     -0.003741
     -1.74697      1.33691      2.43035         0.002188     -0.011608      0.011815
     -1.70140      1.10003      7.33134         0.010870     -0.016404     -0.004552
     -1.05760      1.90813      4.89515        -0.026120      0.021796      0.000634
     -0.77304      3.52245      6.96826         0.000221      0.008209      0.003077
     -0.73383     -1.34459      7.77634         0.002946     -0.021783     -0.020703
     -0.52723     -1.05077     11.90819        -0.000723     -0.011872      0.020895
     -4.65066      1.79953      9.67288        -0.181236     -0.163771      0.043485
      0.72092     -3.50130      7.72093         0.027662      0.000034      0.009965
      0.84563      5.57089      6.65685         0.005410     -0.009711     -0.010025
      0.76761      1.09654      3.11332         0.000350      0.005794      0.017659
      0.87997     -1.86275      9.83489        -0.012565      0.005625      0.005814
      0.87909      1.42494      6.65227        -0.001983      0.015538     -0.021636
      1.49584     -4.92364      9.81116         0.039448     -0.000380      0.007715
      1.92785     -1.14091      7.54771        -0.001737      0.025062      0.021174
      1.96284     -0.54759      4.84179         0.066300      0.042373      0.005026
     -2.09270      1.03922     12.24140         0.003972     -0.012670     -0.000350
     -5.85272     -1.33212      7.23731         0.004528     -0.002125     -0.007236
     -1.73780      5.97695      7.13836         0.020105      0.042085     -0.020600
      3.39164      1.18663      3.45536         0.018437      0.031262      0.019083
      3.70011      0.89548      6.58252         0.017118      0.007546      0.007134
      4.53817      3.38782      6.98962         0.005340     -0.002549      0.001312
     -4.60255     -1.84215      8.14230         0.005528     -0.009218     -0.014107
     -1.86885     -0.26098      8.19820         0.019264     -0.031197     -0.009932
     -1.86390     -0.30977     11.36292         0.011710     -0.020657     -0.000347
     -0.65553      5.02487      6.37301         0.001332      0.009731     -0.014306
     -0.61490      1.96479      6.46878        -0.014851      0.014179     -0.005737
     -0.58068      1.97359      3.34645        -0.007086      0.004360      0.011427
      0.72636     -1.94437      8.22714         0.007408     -0.003722      0.008476
      0.75433     -1.94365     11.43966        -0.002181     -0.002838      0.010071
      0.89420     -5.00025      8.31474         0.051302      0.005675      0.015655
      2.09926      0.24921      3.34726         0.040552      0.059347     -0.015651
      4.93601      1.88155      6.46215         0.031442      0.004349      0.002055
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.07252775 eV

  ML energy  without entropy=     -320.07252775  ML energy(sigma->0) =     -320.07252775

      MLFF:  cpu time      0.0101: real time      0.0136
     LOOP+:  cpu time      0.0101: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.77227026 E(eV): -.32007253E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      455  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.37419   -11.39509   -11.46052     1.47748    -0.70577    -0.13101
  in kB     -24.64108   -22.69137   -22.82166     2.94215    -1.40541    -0.26088
  external pressure =      -23.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.38 kB
  Total+kin.   -24.641     -22.691     -22.822       2.942      -1.405      -0.261
  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)
 -----------------------------------------------------------------------------------
      2.13267      0.24731      6.56398         0.020833      0.047614      0.044793
     -3.79851      2.54769      9.54471        -0.198510     -0.076566     -0.130509
      1.39860     -1.92345      4.83386         0.007116      0.059429      0.018700
      0.36431     -1.86508      5.19623         0.005572      0.023618      0.014812
      1.43946     -2.31682      3.81778        -0.013934      0.014740      0.003866
      2.01388     -2.52212      5.51004         0.002911      0.006115     -0.003263
     -1.05224      5.11073      4.80952         0.000158     -0.016092     -0.008438
     -4.20305     -3.38289      7.78559        -0.002361     -0.004518     -0.014710
     -3.33126     -0.87851      7.86604         0.003398     -0.003555      0.000843
     -1.73290      0.09954      9.78977         0.028791     -0.033640     -0.003724
     -1.74696      1.33686      2.43040         0.002322     -0.011578      0.011737
     -1.70135      1.09996      7.33132         0.010835     -0.016177     -0.004371
     -1.05772      1.90823      4.89515        -0.025816      0.021685      0.000658
     -0.77304      3.52248      6.96828        -0.000033      0.008229      0.003096
     -0.73382     -1.34469      7.77625         0.002862     -0.021746     -0.020629
     -0.52724     -1.05082     11.90828        -0.000716     -0.011838      0.020849
     -4.65146      1.79881      9.67307        -0.180100     -0.163494      0.043583
      0.72104     -3.50131      7.72097         0.028088      0.000198      0.009678
      0.84566      5.57085      6.65681         0.005418     -0.009720     -0.010041
      0.76761      1.09656      3.11340         0.000500      0.005755      0.017771
      0.87991     -1.86273      9.83491        -0.012674      0.005588      0.005763
      0.87908      1.42501      6.65217        -0.001929      0.015551     -0.021488
      1.49601     -4.92364      9.81119         0.039143     -0.000446      0.007619
      1.92784     -1.14080      7.54780        -0.001742      0.025127      0.021050
      1.96313     -0.54740      4.84181         0.065775      0.041560      0.005009
     -2.09268      1.03916     12.24140         0.003972     -0.012518     -0.000553
     -5.85270     -1.33213      7.23728         0.004558     -0.002061     -0.007242
     -1.73771      5.97714      7.13826         0.020102      0.041836     -0.020243
      3.39172      1.18677      3.45545         0.018287      0.031387      0.018663
      3.70018      0.89551      6.58255         0.016995      0.007581      0.007222
      4.53820      3.38781      6.98963         0.005523     -0.002533      0.001341
     -4.60254     -1.84218      8.14227         0.005510     -0.009111     -0.013955
     -1.86880     -0.26105      8.19817         0.019196     -0.030957     -0.009851
     -1.86387     -0.30982     11.36292         0.011698     -0.020599     -0.000415
     -0.65553      5.02489      6.37298         0.001249      0.009785     -0.014136
     -0.61493      1.96483      6.46877        -0.014738      0.014261     -0.005583
     -0.58070      1.97360      3.34648        -0.006791      0.004337      0.011396
      0.72638     -1.94438      8.22716         0.007483     -0.003476      0.008335
      0.75432     -1.94366     11.43969        -0.002107     -0.002792      0.010038
      0.89432     -5.00024      8.31478         0.051217      0.005873      0.015296
      2.09936      0.24936      3.34722         0.040528      0.058887     -0.015075
      4.93609      1.88156      6.46216         0.031413      0.004259      0.002104
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.07335829 eV

  ML energy  without entropy=     -320.07335829  ML energy(sigma->0) =     -320.07335829

      MLFF:  cpu time      0.0110: real time      0.0120
     LOOP+:  cpu time      0.0110: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.77444235 E(eV): -.32007336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      456  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.37203   -11.39816   -11.46484     1.47972    -0.70633    -0.12918
  in kB     -24.63678   -22.69749   -22.83027     2.94660    -1.40653    -0.25725
  external pressure =      -23.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.39 kB
  Total+kin.   -24.636     -22.697     -22.830       2.947      -1.406      -0.257
  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)
 -----------------------------------------------------------------------------------
      2.13273      0.24743      6.56409         0.020666      0.047340      0.044157
     -3.79967      2.54724      9.54394        -0.198068     -0.076094     -0.129983
      1.39864     -1.92310      4.83397         0.006491      0.058709      0.018439
      0.36444     -1.86452      5.19658         0.005408      0.023433      0.014703
      1.43914     -2.31647      3.81787        -0.014031      0.014606      0.003793
      2.01396     -2.52197      5.50997         0.002707      0.005934     -0.003303
     -1.05224      5.11066      4.80948         0.000106     -0.015973     -0.008353
     -4.20306     -3.38291      7.78553        -0.002330     -0.004457     -0.014666
     -3.33125     -0.87853      7.86605         0.003319     -0.003378      0.000962
     -1.73277      0.09939      9.78976         0.028645     -0.033351     -0.003707
     -1.74695      1.33681      2.43045         0.002454     -0.011546      0.011659
     -1.70131      1.09989      7.33130         0.010803     -0.015953     -0.004193
     -1.05783      1.90832      4.89515        -0.025516      0.021575      0.000682
     -0.77304      3.52252      6.96829        -0.000282      0.008248      0.003116
     -0.73381     -1.34478      7.77616         0.002778     -0.021709     -0.020554
     -0.52724     -1.05088     11.90837        -0.000709     -0.011804      0.020803
     -4.65225      1.79809      9.67326        -0.178966     -0.163219      0.043682
      0.72116     -3.50131      7.72102         0.028506      0.000359      0.009395
      0.84568      5.57081      6.65676         0.005426     -0.009729     -0.010057
      0.76761      1.09659      3.11347         0.000647      0.005715      0.017885
      0.87986     -1.86270      9.83494        -0.012782      0.005552      0.005713
      0.87908      1.42507      6.65208        -0.001875      0.015563     -0.021342
      1.49618     -4.92364      9.81123         0.038839     -0.000512      0.007524
      1.92784     -1.14069      7.54789        -0.001746      0.025190      0.020926
      1.96342     -0.54722      4.84184         0.065253      0.040760      0.004992
     -2.09267      1.03910     12.24140         0.003970     -0.012368     -0.000752
     -5.85268     -1.33214      7.23725         0.004587     -0.001998     -0.007248
     -1.73762      5.97732      7.13817         0.020098      0.041588     -0.019892
      3.39180      1.18691      3.45553         0.018139      0.031507      0.018253
      3.70026      0.89555      6.58258         0.016873      0.007615      0.007304
      4.53822      3.38780      6.98964         0.005704     -0.002517      0.001370
     -4.60253     -1.84220      8.14223         0.005490     -0.009003     -0.013804
     -1.86876     -0.26113      8.19815         0.019128     -0.030718     -0.009769
     -1.86384     -0.30987     11.36292         0.011686     -0.020540     -0.000482
     -0.65552      5.02492      6.37294         0.001168      0.009835     -0.013968
     -0.61497      1.96486      6.46876        -0.014624      0.014342     -0.005432
     -0.58072      1.97361      3.34651        -0.006499      0.004314      0.011365
      0.72640     -1.94439      8.22718         0.007556     -0.003234      0.008196
      0.75431     -1.94367     11.43971        -0.002032     -0.002748      0.010004
      0.89445     -5.00022      8.31482         0.051128      0.006067      0.014941
      2.09946      0.24951      3.34718         0.040502      0.058429     -0.014511
      4.93617      1.88157      6.46216         0.031382      0.004169      0.002151
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.07418422 eV

  ML energy  without entropy=     -320.07418422  ML energy(sigma->0) =     -320.07418422

      MLFF:  cpu time      0.0111: real time      0.0121
     LOOP+:  cpu time      0.0111: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.77661133 E(eV): -.32007418E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      457  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.36994   -11.40132   -11.46919     1.48192    -0.70688    -0.12736
  in kB     -24.63262   -22.70378   -22.83893     2.95100    -1.40763    -0.25362
  external pressure =      -23.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.39 kB
  Total+kin.   -24.632     -22.704     -22.839       2.951      -1.408      -0.254
  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)
 -----------------------------------------------------------------------------------
      2.13278      0.24756      6.56421         0.020501      0.047068      0.043529
     -3.80083      2.54680      9.54318        -0.197625     -0.075625     -0.129461
      1.39868     -1.92275      4.83408         0.005873      0.058003      0.018181
      0.36458     -1.86397      5.19693         0.005246      0.023249      0.014594
      1.43881     -2.31612      3.81796        -0.014125      0.014474      0.003721
      2.01403     -2.52182      5.50989         0.002506      0.005756     -0.003342
     -1.05224      5.11059      4.80944         0.000055     -0.015854     -0.008268
     -4.20307     -3.38293      7.78546        -0.002299     -0.004396     -0.014620
     -3.33123     -0.87855      7.86605         0.003241     -0.003203      0.001079
     -1.73265      0.09924      9.78974         0.028500     -0.033065     -0.003690
     -1.74694      1.33676      2.43050         0.002586     -0.011514      0.011580
     -1.70126      1.09982      7.33128         0.010772     -0.015732     -0.004018
     -1.05795      1.90842      4.89516        -0.025219      0.021466      0.000706
     -0.77304      3.52256      6.96830        -0.000527      0.008266      0.003135
     -0.73379     -1.34488      7.77607         0.002695     -0.021670     -0.020479
     -0.52724     -1.05093     11.90846        -0.000701     -0.011770      0.020755
     -4.65304      1.79738      9.67345        -0.177834     -0.162945      0.043782
      0.72128     -3.50130      7.72106         0.028918      0.000518      0.009117
      0.84571      5.57076      6.65672         0.005433     -0.009738     -0.010072
      0.76761      1.09661      3.11355         0.000791      0.005674      0.018000
      0.87980     -1.86268      9.83496        -0.012888      0.005516      0.005663
      0.87907      1.42514      6.65198        -0.001821      0.015575     -0.021199
      1.49635     -4.92365      9.81126         0.038536     -0.000578      0.007430
      1.92783     -1.14058      7.54798        -0.001750      0.025251      0.020804
      1.96371     -0.54703      4.84186         0.064734      0.039973      0.004975
     -2.09265      1.03905     12.24140         0.003966     -0.012220     -0.000948
     -5.85266     -1.33215      7.23722         0.004617     -0.001935     -0.007254
     -1.73754      5.97750      7.13808         0.020093      0.041339     -0.019545
      3.39188      1.18704      3.45561         0.017992      0.031621      0.017852
      3.70033      0.89558      6.58261         0.016752      0.007649      0.007381
      4.53824      3.38779      6.98964         0.005885     -0.002501      0.001399
     -4.60251     -1.84222      8.14220         0.005470     -0.008895     -0.013655
     -1.86871     -0.26121      8.19812         0.019059     -0.030480     -0.009688
     -1.86381     -0.30992     11.36292         0.011674     -0.020481     -0.000547
     -0.65552      5.02494      6.37291         0.001091      0.009882     -0.013804
     -0.61501      1.96490      6.46874        -0.014511      0.014419     -0.005284
     -0.58074      1.97363      3.34653        -0.006213      0.004293      0.011335
      0.72642     -1.94440      8.22720         0.007627     -0.002996      0.008058
      0.75431     -1.94368     11.43974        -0.001958     -0.002704      0.009969
      0.89458     -5.00021      8.31486         0.051035      0.006257      0.014591
      2.09956      0.24966      3.34714         0.040474      0.057974     -0.013957
      4.93625      1.88158      6.46217         0.031350      0.004080      0.002195
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.07500559 eV

  ML energy  without entropy=     -320.07500559  ML energy(sigma->0) =     -320.07500559

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.77877724 E(eV): -.32007501E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      458  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.36793   -11.40457   -11.47357     1.48411    -0.70743    -0.12555
  in kB     -24.62861   -22.71024   -22.84765     2.95535    -1.40873    -0.25001
  external pressure =      -23.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.40 kB
  Total+kin.   -24.628     -22.710     -22.848       2.956      -1.409      -0.250
  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)
 -----------------------------------------------------------------------------------
      2.13284      0.24768      6.56433         0.020337      0.046797      0.042909
     -3.80199      2.54635      9.54242        -0.197182     -0.075161     -0.128943
      1.39872     -1.92241      4.83419         0.005262      0.057309      0.017925
      0.36470     -1.86342      5.19727         0.005085      0.023068      0.014485
      1.43848     -2.31578      3.81805        -0.014217      0.014344      0.003649
      2.01409     -2.52168      5.50981         0.002307      0.005581     -0.003380
     -1.05224      5.11052      4.80941         0.000003     -0.015734     -0.008185
     -4.20308     -3.38295      7.78540        -0.002267     -0.004335     -0.014572
     -3.33122     -0.87856      7.86605         0.003164     -0.003029      0.001195
     -1.73252      0.09909      9.78972         0.028358     -0.032780     -0.003673
     -1.74693      1.33671      2.43055         0.002717     -0.011481      0.011499
     -1.70121      1.09975      7.33126         0.010743     -0.015514     -0.003845
     -1.05806      1.90851      4.89516        -0.024925      0.021357      0.000729
     -0.77304      3.52259      6.96832        -0.000767      0.008282      0.003155
     -0.73378     -1.34498      7.77598         0.002613     -0.021630     -0.020403
     -0.52725     -1.05098     11.90855        -0.000693     -0.011736      0.020705
     -4.65383      1.79666      9.67364        -0.176706     -0.162672      0.043884
      0.72140     -3.50130      7.72110         0.029323      0.000675      0.008843
      0.84573      5.57072      6.65668         0.005441     -0.009745     -0.010086
      0.76762      1.09664      3.11363         0.000932      0.005633      0.018116
      0.87975     -1.86266      9.83499        -0.012992      0.005480      0.005613
      0.87906      1.42521      6.65189        -0.001767      0.015587     -0.021060
      1.49653     -4.92365      9.81129         0.038235     -0.000643      0.007336
      1.92782     -1.14047      7.54808        -0.001754      0.025310      0.020684
      1.96400     -0.54685      4.84188         0.064218      0.039199      0.004957
     -2.09263      1.03899     12.24140         0.003961     -0.012075     -0.001140
     -5.85264     -1.33216      7.23719         0.004645     -0.001873     -0.007260
     -1.73745      5.97769      7.13800         0.020086      0.041091     -0.019204
      3.39196      1.18718      3.45569         0.017846      0.031729      0.017460
      3.70041      0.89561      6.58264         0.016631      0.007681      0.007454
      4.53827      3.38778      6.98965         0.006064     -0.002485      0.001427
     -4.60250     -1.84225      8.14216         0.005449     -0.008787     -0.013506
     -1.86866     -0.26129      8.19810         0.018989     -0.030244     -0.009606
     -1.86378     -0.30998     11.36292         0.011662     -0.020422     -0.000612
     -0.65552      5.02497      6.37287         0.001016      0.009926     -0.013642
     -0.61504      1.96494      6.46873        -0.014397      0.014494     -0.005138
     -0.58075      1.97364      3.34656        -0.005930      0.004272      0.011306
      0.72644     -1.94441      8.22722         0.007695     -0.002760      0.007921
      0.75430     -1.94368     11.43976        -0.001885     -0.002661      0.009933
      0.89471     -5.00019      8.31490         0.050938      0.006442      0.014245
      2.09967      0.24980      3.34711         0.040443      0.057520     -0.013413
      4.93633      1.88159      6.46217         0.031317      0.003992      0.002237
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.07582246 eV

  ML energy  without entropy=     -320.07582246  ML energy(sigma->0) =     -320.07582246

      MLFF:  cpu time      0.0100: real time      0.0195
     LOOP+:  cpu time      0.0100: real time      0.0195

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.78094010 E(eV): -.32007582E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      459  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.36599   -11.40789   -11.47798     1.48627    -0.70798    -0.12374
  in kB     -24.62475   -22.71686   -22.85643     2.95965    -1.40982    -0.24641
  external pressure =      -23.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.40 kB
  Total+kin.   -24.624     -22.717     -22.856       2.960      -1.410      -0.246
  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)
 -----------------------------------------------------------------------------------
      2.13289      0.24781      6.56444         0.020174      0.046528      0.042298
     -3.80316      2.54590      9.54166        -0.196739     -0.074700     -0.128430
      1.39876     -1.92207      4.83430         0.004658      0.056627      0.017671
      0.36483     -1.86287      5.19762         0.004926      0.022890      0.014376
      1.43815     -2.31544      3.81814        -0.014306      0.014216      0.003579
      2.01415     -2.52155      5.50974         0.002110      0.005410     -0.003417
     -1.05224      5.11045      4.80937        -0.000049     -0.015614     -0.008103
     -4.20309     -3.38297      7.78533        -0.002234     -0.004274     -0.014522
     -3.33120     -0.87858      7.86606         0.003088     -0.002857      0.001310
     -1.73240      0.09895      9.78971         0.028217     -0.032499     -0.003655
     -1.74691      1.33666      2.43060         0.002847     -0.011448      0.011418
     -1.70116      1.09968      7.33125         0.010715     -0.015299     -0.003675
     -1.05817      1.90861      4.89516        -0.024636      0.021250      0.000752
     -0.77304      3.52263      6.96833        -0.001002      0.008297      0.003174
     -0.73377     -1.34507      7.77589         0.002532     -0.021590     -0.020327
     -0.52725     -1.05103     11.90865        -0.000685     -0.011701      0.020655
     -4.65462      1.79594      9.67383        -0.175579     -0.162400      0.043986
      0.72153     -3.50130      7.72114         0.029721      0.000829      0.008574
      0.84575      5.57068      6.65663         0.005449     -0.009753     -0.010100
      0.76762      1.09666      3.11371         0.001070      0.005591      0.018234
      0.87969     -1.86263      9.83501        -0.013094      0.005445      0.005564
      0.87905      1.42528      6.65180        -0.001712      0.015598     -0.020923
      1.49670     -4.92365      9.81133         0.037935     -0.000708      0.007243
      1.92781     -1.14036      7.54817        -0.001757      0.025366      0.020565
      1.96429     -0.54668      4.84190         0.063705      0.038437      0.004940
     -2.09261      1.03894     12.24139         0.003953     -0.011932     -0.001329
     -5.85262     -1.33217      7.23715         0.004673     -0.001811     -0.007266
     -1.73736      5.97787      7.13791         0.020079      0.040843     -0.018868
      3.39204      1.18732      3.45577         0.017702      0.031831      0.017077
      3.70048      0.89565      6.58268         0.016511      0.007713      0.007521
      4.53829      3.38777      6.98965         0.006241     -0.002470      0.001455
     -4.60248     -1.84227      8.14213         0.005427     -0.008678     -0.013358
     -1.86861     -0.26136      8.19807         0.018920     -0.030008     -0.009524
     -1.86375     -0.31003     11.36292         0.011651     -0.020362     -0.000675
     -0.65551      5.02499      6.37284         0.000945      0.009966     -0.013483
     -0.61508      1.96497      6.46871        -0.014282      0.014566     -0.004996
     -0.58077      1.97365      3.34659        -0.005651      0.004252      0.011277
      0.72646     -1.94442      8.22724         0.007761     -0.002527      0.007787
      0.75430     -1.94369     11.43979        -0.001812     -0.002620      0.009896
      0.89484     -5.00018      8.31493         0.050837      0.006623      0.013904
      2.09977      0.24995      3.34707         0.040411      0.057069     -0.012880
      4.93641      1.88160      6.46218         0.031283      0.003904      0.002277
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.07663488 eV

  ML energy  without entropy=     -320.07663488  ML energy(sigma->0) =     -320.07663488

      MLFF:  cpu time      0.0106: real time      0.0128
     LOOP+:  cpu time      0.0106: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.78309998 E(eV): -.32007663E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      460  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.36412   -11.41129   -11.48241     1.48840    -0.70852    -0.12194
  in kB     -24.62102   -22.72363   -22.86526     2.96390    -1.41089    -0.24282
  external pressure =      -23.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.40 kB
  Total+kin.   -24.621     -22.723     -22.865       2.964      -1.411      -0.243
  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)
 -----------------------------------------------------------------------------------
      2.13294      0.24793      6.56455         0.020012      0.046261      0.041695
     -3.80432      2.54546      9.54089        -0.196296     -0.074243     -0.127921
      1.39879     -1.92173      4.83440         0.004062      0.055956      0.017419
      0.36495     -1.86232      5.19796         0.004768      0.022713      0.014267
      1.43781     -2.31510      3.81823        -0.014394      0.014090      0.003510
      2.01421     -2.52142      5.50966         0.001914      0.005242     -0.003454
     -1.05224      5.11038      4.80934        -0.000101     -0.015493     -0.008021
     -4.20310     -3.38299      7.78527        -0.002200     -0.004213     -0.014469
     -3.33119     -0.87859      7.86606         0.003012     -0.002687      0.001424
     -1.73227      0.09880      9.78969         0.028078     -0.032220     -0.003638
     -1.74690      1.33661      2.43065         0.002976     -0.011413      0.011335
     -1.70112      1.09961      7.33123         0.010690     -0.015087     -0.003507
     -1.05828      1.90870      4.89517        -0.024350      0.021143      0.000775
     -0.77305      3.52267      6.96834        -0.001233      0.008311      0.003193
     -0.73376     -1.34517      7.77580         0.002451     -0.021548     -0.020251
     -0.52725     -1.05108     11.90874        -0.000676     -0.011666      0.020604
     -4.65540      1.79522      9.67403        -0.174456     -0.162129      0.044089
      0.72166     -3.50130      7.72118         0.030112      0.000981      0.008309
      0.84578      5.57063      6.65659         0.005456     -0.009759     -0.010114
      0.76762      1.09669      3.11379         0.001205      0.005549      0.018352
      0.87963     -1.86261      9.83504        -0.013195      0.005410      0.005515
      0.87904      1.42535      6.65170        -0.001658      0.015609     -0.020789
      1.49687     -4.92365      9.81136         0.037636     -0.000773      0.007150
      1.92781     -1.14025      7.54826        -0.001760      0.025420      0.020448
      1.96457     -0.54650      4.84192         0.063194      0.037687      0.004922
     -2.09260      1.03889     12.24139         0.003944     -0.011791     -0.001514
     -5.85259     -1.33218      7.23712         0.004700     -0.001750     -0.007272
     -1.73727      5.97805      7.13782         0.020070      0.040595     -0.018537
      3.39212      1.18746      3.45585         0.017558      0.031928      0.016702
      3.70055      0.89568      6.58271         0.016391      0.007744      0.007583
      4.53832      3.38776      6.98966         0.006418     -0.002455      0.001483
     -4.60247     -1.84229      8.14209         0.005405     -0.008569     -0.013212
     -1.86856     -0.26144      8.19805         0.018850     -0.029773     -0.009442
     -1.86372     -0.31008     11.36292         0.011639     -0.020301     -0.000737
     -0.65551      5.02502      6.37280         0.000876      0.010003     -0.013327
     -0.61512      1.96501      6.46870        -0.014168      0.014636     -0.004855
     -0.58078      1.97366      3.34662        -0.005377      0.004233      0.011249
      0.72647     -1.94443      8.22726         0.007825     -0.002298      0.007654
      0.75429     -1.94370     11.43981        -0.001739     -0.002579      0.009859
      0.89497     -5.00016      8.31497         0.050733      0.006800      0.013568
      2.09987      0.25009      3.34704         0.040377      0.056621     -0.012357
      4.93648      1.88161      6.46218         0.031248      0.003816      0.002314
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.07744290 eV

  ML energy  without entropy=     -320.07744290  ML energy(sigma->0) =     -320.07744290

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.78525689 E(eV): -.32007744E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      461  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.36232   -11.41478   -11.48687     1.49052    -0.70905    -0.12014
  in kB     -24.61744   -22.73057   -22.87413     2.96811    -1.41196    -0.23924
  external pressure =      -23.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.41 kB
  Total+kin.   -24.617     -22.730     -22.874       2.968      -1.412      -0.239
  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)
 -----------------------------------------------------------------------------------
      2.13300      0.24805      6.56467         0.019852      0.045995      0.041099
     -3.80549      2.54502      9.54013        -0.195854     -0.073791     -0.127416
      1.39882     -1.92139      4.83451         0.003473      0.055297      0.017170
      0.36507     -1.86178      5.19830         0.004610      0.022540      0.014158
      1.43747     -2.31476      3.81831        -0.014479      0.013966      0.003442
      2.01426     -2.52129      5.50958         0.001721      0.005077     -0.003490
     -1.05224      5.11031      4.80930        -0.000154     -0.015371     -0.007940
     -4.20311     -3.38301      7.78520        -0.002166     -0.004152     -0.014414
     -3.33117     -0.87860      7.86607         0.002937     -0.002518      0.001536
     -1.73214      0.09866      9.78967         0.027940     -0.031942     -0.003620
     -1.74689      1.33656      2.43071         0.003104     -0.011378      0.011252
     -1.70107      1.09954      7.33121         0.010666     -0.014878     -0.003342
     -1.05839      1.90880      4.89517        -0.024067      0.021036      0.000798
     -0.77305      3.52270      6.96836        -0.001459      0.008324      0.003213
     -0.73375     -1.34526      7.77571         0.002372     -0.021506     -0.020174
     -0.52726     -1.05114     11.90883        -0.000667     -0.011631      0.020552
     -4.65618      1.79449      9.67422        -0.173335     -0.161859      0.044193
      0.72179     -3.50129      7.72122         0.030497      0.001130      0.008048
      0.84580      5.57059      6.65654         0.005464     -0.009766     -0.010128
      0.76763      1.09671      3.11387         0.001338      0.005507      0.018471
      0.87957     -1.86258      9.83506        -0.013293      0.005375      0.005466
      0.87903      1.42542      6.65161        -0.001603      0.015619     -0.020657
      1.49703     -4.92366      9.81139         0.037340     -0.000837      0.007057
      1.92780     -1.14013      7.54835        -0.001763      0.025472      0.020332
      1.96486     -0.54633      4.84195         0.062687      0.036950      0.004904
     -2.09258      1.03883     12.24138         0.003933     -0.011653     -0.001696
     -5.85257     -1.33219      7.23709         0.004727     -0.001689     -0.007278
     -1.73718      5.97823      7.13774         0.020060      0.040348     -0.018211
      3.39220      1.18760      3.45593         0.017416      0.032020      0.016337
      3.70063      0.89571      6.58274         0.016273      0.007774      0.007641
      4.53835      3.38775      6.98967         0.006593     -0.002441      0.001510
     -4.60246     -1.84231      8.14206         0.005383     -0.008460     -0.013066
     -1.86852     -0.26152      8.19803         0.018779     -0.029539     -0.009360
     -1.86369     -0.31013     11.36292         0.011628     -0.020240     -0.000798
     -0.65551      5.02504      6.37277         0.000809      0.010038     -0.013173
     -0.61515      1.96505      6.46869        -0.014053      0.014704     -0.004718
     -0.58080      1.97367      3.34665        -0.005106      0.004215      0.011221
      0.72649     -1.94443      8.22728         0.007886     -0.002072      0.007522
      0.75429     -1.94370     11.43984        -0.001667     -0.002539      0.009821
      0.89509     -5.00014      8.31500         0.050625      0.006973      0.013236
      2.09997      0.25024      3.34700         0.040341      0.056174     -0.011844
      4.93656      1.88162      6.46219         0.031212      0.003729      0.002349
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.07824657 eV

  ML energy  without entropy=     -320.07824657  ML energy(sigma->0) =     -320.07824657

      MLFF:  cpu time      0.0100: real time      0.0198
     LOOP+:  cpu time      0.0100: real time      0.0198

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.78741089 E(eV): -.32007825E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      462  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.36059   -11.41834   -11.49135     1.49260    -0.70959    -0.11835
  in kB     -24.61400   -22.73767   -22.88306     2.97226    -1.41302    -0.23567
  external pressure =      -23.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.41 kB
  Total+kin.   -24.614     -22.737     -22.883       2.972      -1.413      -0.236
  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)
 -----------------------------------------------------------------------------------
      2.13305      0.24817      6.56478         0.019692      0.045732      0.040512
     -3.80665      2.54457      9.53937        -0.195411     -0.073342     -0.126915
      1.39884     -1.92106      4.83461         0.002891      0.054649      0.016922
      0.36518     -1.86124      5.19864         0.004454      0.022368      0.014050
      1.43713     -2.31443      3.81840        -0.014562      0.013845      0.003375
      2.01430     -2.52116      5.50949         0.001529      0.004916     -0.003525
     -1.05224      5.11024      4.80926        -0.000206     -0.015249     -0.007859
     -4.20312     -3.38303      7.78514        -0.002131     -0.004092     -0.014358
     -3.33116     -0.87861      7.86608         0.002863     -0.002351      0.001647
     -1.73202      0.09851      9.78966         0.027804     -0.031668     -0.003602
     -1.74688      1.33651      2.43076         0.003231     -0.011342      0.011167
     -1.70102      1.09947      7.33120         0.010644     -0.014672     -0.003179
     -1.05850      1.90889      4.89517        -0.023789      0.020931      0.000820
     -0.77306      3.52274      6.96837        -0.001681      0.008335      0.003232
     -0.73374     -1.34536      7.77562         0.002293     -0.021462     -0.020097
     -0.52726     -1.05119     11.90892        -0.000657     -0.011596      0.020498
     -4.65696      1.79377      9.67442        -0.172216     -0.161589      0.044298
      0.72193     -3.50129      7.72126         0.030875      0.001277      0.007792
      0.84583      5.57055      6.65650         0.005471     -0.009772     -0.010141
      0.76763      1.09674      3.11395         0.001469      0.005465      0.018590
      0.87951     -1.86256      9.83509        -0.013391      0.005340      0.005417
      0.87903      1.42549      6.65152        -0.001548      0.015629     -0.020529
      1.49720     -4.92366      9.81142         0.037045     -0.000900      0.006965
      1.92779     -1.14002      7.54844        -0.001766      0.025522      0.020217
      1.96514     -0.54616      4.84197         0.062182      0.036225      0.004886
     -2.09256      1.03878     12.24137         0.003921     -0.011517     -0.001875
     -5.85255     -1.33219      7.23706         0.004754     -0.001629     -0.007284
     -1.73709      5.97842      7.13766         0.020049      0.040101     -0.017890
      3.39228      1.18775      3.45600         0.017275      0.032106      0.015979
      3.70070      0.89575      6.58278         0.016154      0.007804      0.007695
      4.53838      3.38774      6.98967         0.006766     -0.002426      0.001538
     -4.60244     -1.84233      8.14202         0.005360     -0.008351     -0.012921
     -1.86847     -0.26159      8.19800         0.018709     -0.029307     -0.009277
     -1.86366     -0.31018     11.36291         0.011616     -0.020178     -0.000858
     -0.65551      5.02507      6.37273         0.000746      0.010069     -0.013023
     -0.61519      1.96508      6.46868        -0.013938      0.014769     -0.004583
     -0.58081      1.97368      3.34668        -0.004840      0.004197      0.011193
      0.72651     -1.94444      8.22730         0.007946     -0.001849      0.007392
      0.75429     -1.94371     11.43986        -0.001595     -0.002500      0.009782
      0.89522     -5.00013      8.31504         0.050513      0.007142      0.012908
      2.10008      0.25038      3.34697         0.040303      0.055730     -0.011341
      4.93664      1.88163      6.46219         0.031175      0.003643      0.002382
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.07904594 eV

  ML energy  without entropy=     -320.07904594  ML energy(sigma->0) =     -320.07904594

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.78956200 E(eV): -.32007905E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      463  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.35893   -11.42198   -11.49586     1.49466    -0.71011    -0.11656
  in kB     -24.61070   -22.74491   -22.89203     2.97637    -1.41407    -0.23210
  external pressure =      -23.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.42 kB
  Total+kin.   -24.610     -22.745     -22.892       2.977      -1.414      -0.232
  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)
 -----------------------------------------------------------------------------------
      2.13310      0.24830      6.56489         0.019534      0.045470      0.039933
     -3.80782      2.54413      9.53861        -0.194968     -0.072897     -0.126418
      1.39886     -1.92073      4.83471         0.002316      0.054012      0.016677
      0.36529     -1.86070      5.19898         0.004300      0.022199      0.013941
      1.43679     -2.31409      3.81848        -0.014643      0.013724      0.003308
      2.01434     -2.52104      5.50941         0.001340      0.004758     -0.003559
     -1.05224      5.11017      4.80923        -0.000259     -0.015127     -0.007780
     -4.20313     -3.38305      7.78507        -0.002095     -0.004031     -0.014299
     -3.33115     -0.87863      7.86608         0.002789     -0.002185      0.001757
     -1.73189      0.09837      9.78964         0.027670     -0.031395     -0.003583
     -1.74686      1.33646      2.43081         0.003358     -0.011306      0.011082
     -1.70097      1.09941      7.33118         0.010623     -0.014469     -0.003019
     -1.05861      1.90898      4.89518        -0.023514      0.020826      0.000842
     -0.77306      3.52278      6.96839        -0.001899      0.008345      0.003251
     -0.73373     -1.34546      7.77553         0.002215     -0.021418     -0.020020
     -0.52726     -1.05124     11.90901        -0.000648     -0.011561      0.020444
     -4.65774      1.79305      9.67462        -0.171101     -0.161321      0.044404
      0.72206     -3.50129      7.72129         0.031246      0.001421      0.007541
      0.84585      5.57050      6.65645         0.005479     -0.009777     -0.010154
      0.76764      1.09676      3.11404         0.001597      0.005422      0.018709
      0.87945     -1.86253      9.83511        -0.013486      0.005306      0.005368
      0.87902      1.42556      6.65142        -0.001493      0.015639     -0.020403
      1.49737     -4.92366      9.81145         0.036751     -0.000963      0.006874
      1.92778     -1.13991      7.54853        -0.001769      0.025570      0.020104
      1.96542     -0.54600      4.84199         0.061680      0.035511      0.004868
     -2.09254      1.03873     12.24137         0.003907     -0.011383     -0.002051
     -5.85253     -1.33220      7.23702         0.004780     -0.001569     -0.007290
     -1.73700      5.97860      7.13758         0.020037      0.039854     -0.017574
      3.39235      1.18789      3.45608         0.017135      0.032187      0.015629
      3.70077      0.89578      6.58281         0.016037      0.007832      0.007744
      4.53841      3.38772      6.98968         0.006938     -0.002412      0.001565
     -4.60243     -1.84236      8.14199         0.005336     -0.008241     -0.012778
     -1.86842     -0.26167      8.19798         0.018638     -0.029076     -0.009195
     -1.86363     -0.31023     11.36291         0.011605     -0.020117     -0.000917
     -0.65551      5.02509      6.37270         0.000685      0.010097     -0.012874
     -0.61522      1.96512      6.46866        -0.013822      0.014832     -0.004450
     -0.58082      1.97369      3.34671        -0.004578      0.004181      0.011166
      0.72653     -1.94444      8.22732         0.008002     -0.001630      0.007264
      0.75428     -1.94372     11.43989        -0.001524     -0.002461      0.009743
      0.89535     -5.00011      8.31507         0.050398      0.007308      0.012585
      2.10018      0.25053      3.34694         0.040262      0.055288     -0.010848
      4.93672      1.88164      6.46220         0.031137      0.003557      0.002413
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.07984106 eV

  ML energy  without entropy=     -320.07984106  ML energy(sigma->0) =     -320.07984106

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.79171027 E(eV): -.32007984E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      464  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.35734   -11.42565   -11.50038     1.49671    -0.71063    -0.11477
  in kB     -24.60753   -22.75223   -22.90104     2.98044    -1.41509    -0.22855
  external pressure =      -23.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.42 kB
  Total+kin.   -24.607     -22.752     -22.901       2.981      -1.415      -0.228
  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)
 -----------------------------------------------------------------------------------
      2.13315      0.24842      6.56499         0.019378      0.045209      0.039361
     -3.80899      2.54370      9.53785        -0.194526     -0.072455     -0.125925
      1.39888     -1.92040      4.83481         0.001747      0.053386      0.016435
      0.36540     -1.86017      5.19932         0.004147      0.022031      0.013832
      1.43644     -2.31376      3.81856        -0.014722      0.013606      0.003243
      2.01438     -2.52092      5.50933         0.001152      0.004603     -0.003592
     -1.05224      5.11010      4.80919        -0.000311     -0.015004     -0.007701
     -4.20314     -3.38306      7.78501        -0.002059     -0.003970     -0.014239
     -3.33113     -0.87864      7.86609         0.002717     -0.002021      0.001865
     -1.73177      0.09823      9.78963         0.027536     -0.031131     -0.003566
     -1.74685      1.33640      2.43086         0.003483     -0.011268      0.010996
     -1.70092      1.09934      7.33117         0.010604     -0.014269     -0.002862
     -1.05871      1.90908      4.89518        -0.023243      0.020722      0.000863
     -0.77307      3.52281      6.96840        -0.002112      0.008355      0.003270
     -0.73372     -1.34555      7.77544         0.002138     -0.021373     -0.019942
     -0.52726     -1.05129     11.90910        -0.000637     -0.011526      0.020389
     -4.65851      1.79232      9.67482        -0.169988     -0.161054      0.044511
      0.72220     -3.50128      7.72133         0.031611      0.001563      0.007293
      0.84587      5.57046      6.65641         0.005486     -0.009782     -0.010167
      0.76765      1.09679      3.11412         0.001722      0.005380      0.018829
      0.87939     -1.86251      9.83514        -0.013579      0.005271      0.005320
      0.87901      1.42563      6.65133        -0.001438      0.015648     -0.020279
      1.49754     -4.92367      9.81148         0.036460     -0.001026      0.006783
      1.92777     -1.13979      7.54862        -0.001772      0.025616      0.019993
      1.96570     -0.54583      4.84201         0.061181      0.034809      0.004849
     -2.09253      1.03868     12.24136         0.003892     -0.011252     -0.002223
     -5.85251     -1.33221      7.23699         0.004806     -0.001510     -0.007296
     -1.73691      5.97878      7.13750         0.020024      0.039608     -0.017263
      3.39243      1.18803      3.45615         0.016997      0.032263      0.015288
      3.70085      0.89582      6.58285         0.015922      0.007866      0.007790
      4.53844      3.38771      6.98969         0.007109     -0.002399      0.001591
     -4.60242     -1.84238      8.14196         0.005313     -0.008132     -0.012635
     -1.86837     -0.26174      8.19795         0.018568     -0.028846     -0.009112
     -1.86360     -0.31029     11.36291         0.011594     -0.020054     -0.000974
     -0.65550      5.02512      6.37267         0.000626      0.010123     -0.012729
     -0.61526      1.96516      6.46865        -0.013707      0.014892     -0.004321
     -0.58084      1.97370      3.34673        -0.004319      0.004165      0.011140
      0.72655     -1.94445      8.22734         0.008057     -0.001413      0.007137
      0.75428     -1.94372     11.43991        -0.001453     -0.002424      0.009703
      0.89548     -5.00009      8.31511         0.050279      0.007469      0.012267
      2.10028      0.25067      3.34691         0.040220      0.054849     -0.010363
      4.93680      1.88165      6.46221         0.031098      0.003472      0.002442
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.08063197 eV

  ML energy  without entropy=     -320.08063197  ML energy(sigma->0) =     -320.08063197

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.79385573 E(eV): -.32008063E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      465  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.35582   -11.42944   -11.50493     1.49872    -0.71114    -0.11299
  in kB     -24.60450   -22.75977   -22.91009     2.98445    -1.41612    -0.22501
  external pressure =      -23.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.42 kB
  Total+kin.   -24.604     -22.760     -22.910       2.985      -1.416      -0.225
  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)
 -----------------------------------------------------------------------------------
      2.13321      0.24854      6.56510         0.019223      0.044950      0.038797
     -3.81016      2.54326      9.53709        -0.194084     -0.072017     -0.125436
      1.39890     -1.92008      4.83491         0.001184      0.052771      0.016195
      0.36550     -1.85963      5.19965         0.003996      0.021867      0.013724
      1.43609     -2.31343      3.81864        -0.014799      0.013489      0.003178
      2.01441     -2.52081      5.50924         0.000967      0.004450     -0.003625
     -1.05224      5.11003      4.80916        -0.000364     -0.014881     -0.007623
     -4.20315     -3.38308      7.78495        -0.002023     -0.003909     -0.014176
     -3.33112     -0.87865      7.86610         0.002645     -0.001859      0.001972
     -1.73165      0.09809      9.78961         0.027406     -0.030863     -0.003547
     -1.74683      1.33635      2.43091         0.003608     -0.011230      0.010908
     -1.70088      1.09928      7.33115         0.010587     -0.014072     -0.002706
     -1.05882      1.90917      4.89518        -0.022975      0.020619      0.000884
     -0.77308      3.52285      6.96842        -0.002321      0.008363      0.003289
     -0.73371     -1.34565      7.77535         0.002061     -0.021328     -0.019865
     -0.52727     -1.05135     11.90920        -0.000627     -0.011490      0.020333
     -4.65928      1.79159      9.67502        -0.168877     -0.160788      0.044618
      0.72234     -3.50127      7.72136         0.031968      0.001703      0.007049
      0.84590      5.57042      6.65636         0.005493     -0.009786     -0.010179
      0.76765      1.09681      3.11420         0.001846      0.005337      0.018948
      0.87933     -1.86249      9.83516        -0.013671      0.005237      0.005272
      0.87901      1.42570      6.65124        -0.001383      0.015658     -0.020158
      1.49770     -4.92367      9.81152         0.036170     -0.001088      0.006692
      1.92777     -1.13968      7.54871        -0.001774      0.025661      0.019882
      1.96598     -0.54567      4.84203         0.060684      0.034118      0.004831
     -2.09251      1.03863     12.24135         0.003875     -0.011122     -0.002392
     -5.85249     -1.33222      7.23696         0.004831     -0.001451     -0.007302
     -1.73682      5.97896      7.13742         0.020010      0.039363     -0.016956
      3.39251      1.18818      3.45622         0.016859      0.032335      0.014954
      3.70092      0.89585      6.58288         0.015805      0.007892      0.007831
      4.53847      3.38770      6.98969         0.007278     -0.002385      0.001618
     -4.60240     -1.84240      8.14193         0.005288     -0.008022     -0.012493
     -1.86832     -0.26182      8.19793         0.018497     -0.028617     -0.009030
     -1.86357     -0.31034     11.36291         0.011583     -0.019992     -0.001031
     -0.65550      5.02514      6.37263         0.000570      0.010145     -0.012586
     -0.61530      1.96520      6.46864        -0.013591      0.014951     -0.004194
     -0.58085      1.97371      3.34676        -0.004065      0.004150      0.011114
      0.72658     -1.94445      8.22736         0.008110     -0.001200      0.007012
      0.75427     -1.94373     11.43994        -0.001383     -0.002387      0.009663
      0.89561     -5.00007      8.31514         0.050157      0.007627      0.011953
      2.10038      0.25081      3.34688         0.040176      0.054412     -0.009889
      4.93688      1.88166      6.46221         0.031059      0.003388      0.002469
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.08141872 eV

  ML energy  without entropy=     -320.08141872  ML energy(sigma->0) =     -320.08141872

      MLFF:  cpu time      0.0100: real time      0.0173
     LOOP+:  cpu time      0.0100: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.79599842 E(eV): -.32008142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      466  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.35436   -11.43331   -11.50949     1.50071    -0.71166    -0.11122
  in kB     -24.60160   -22.76747   -22.91918     2.98841    -1.41714    -0.22148
  external pressure =      -23.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.43 kB
  Total+kin.   -24.601     -22.767     -22.919       2.989      -1.417      -0.221
  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)
 -----------------------------------------------------------------------------------
      2.13326      0.24866      6.56521         0.019069      0.044693      0.038241
     -3.81133      2.54282      9.53634        -0.193642     -0.071582     -0.124951
      1.39891     -1.91975      4.83501         0.000629      0.052166      0.015957
      0.36560     -1.85910      5.19998         0.003846      0.021704      0.013616
      1.43573     -2.31310      3.81872        -0.014874      0.013375      0.003114
      2.01444     -2.52070      5.50915         0.000783      0.004301     -0.003656
     -1.05224      5.10996      4.80912        -0.000417     -0.014757     -0.007546
     -4.20316     -3.38310      7.78488        -0.001986     -0.003848     -0.014112
     -3.33111     -0.87866      7.86611         0.002574     -0.001698      0.002078
     -1.73152      0.09795      9.78959         0.027276     -0.030597     -0.003528
     -1.74682      1.33630      2.43096         0.003731     -0.011192      0.010821
     -1.70083      1.09921      7.33114         0.010570     -0.013877     -0.002553
     -1.05892      1.90927      4.89519        -0.022712      0.020517      0.000905
     -0.77309      3.52289      6.96843        -0.002525      0.008370      0.003308
     -0.73370     -1.34575      7.77526         0.001986     -0.021281     -0.019787
     -0.52727     -1.05140     11.90929        -0.000616     -0.011454      0.020276
     -4.66005      1.79087      9.67522        -0.167770     -0.160523      0.044727
      0.72249     -3.50127      7.72139         0.032319      0.001840      0.006810
      0.84592      5.57037      6.65631         0.005501     -0.009791     -0.010191
      0.76766      1.09684      3.11429         0.001966      0.005294      0.019068
      0.87927     -1.86246      9.83518        -0.013761      0.005204      0.005225
      0.87900      1.42577      6.65115        -0.001328      0.015667     -0.020039
      1.49787     -4.92368      9.81155         0.035883     -0.001149      0.006602
      1.92776     -1.13956      7.54881        -0.001776      0.025703      0.019773
      1.96625     -0.54551      4.84206         0.060191      0.033439      0.004813
     -2.09249      1.03857     12.24134         0.003857     -0.010995     -0.002558
     -5.85247     -1.33222      7.23693         0.004855     -0.001392     -0.007308
     -1.73673      5.97914      7.13734         0.019995      0.039118     -0.016654
      3.39258      1.18832      3.45629         0.016723      0.032401      0.014628
      3.70099      0.89589      6.58292         0.015690      0.007918      0.007867
      4.53850      3.38769      6.98970         0.007446     -0.002372      0.001644
     -4.60239     -1.84242      8.14189         0.005264     -0.007912     -0.012353
     -1.86828     -0.26189      8.19791         0.018426     -0.028389     -0.008947
     -1.86355     -0.31039     11.36291         0.011572     -0.019929     -0.001086
     -0.65550      5.02517      6.37260         0.000516      0.010166     -0.012445
     -0.61533      1.96523      6.46863        -0.013475      0.015007     -0.004069
     -0.58086      1.97372      3.34679        -0.003814      0.004136      0.011088
      0.72660     -1.94446      8.22737         0.008161     -0.000990      0.006888
      0.75427     -1.94374     11.43996        -0.001313     -0.002351      0.009622
      0.89574     -5.00005      8.31517         0.050033      0.007780      0.011643
      2.10049      0.25095      3.34686         0.040130      0.053977     -0.009423
      4.93696      1.88167      6.46222         0.031018      0.003305      0.002494
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.08220136 eV

  ML energy  without entropy=     -320.08220136  ML energy(sigma->0) =     -320.08220136

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.79813836 E(eV): -.32008220E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      467  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.35297   -11.43724   -11.51407     1.50267    -0.71217    -0.10945
  in kB     -24.59883   -22.77531   -22.92830     2.99232    -1.41816    -0.21796
  external pressure =      -23.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.43 kB
  Total+kin.   -24.598     -22.775     -22.928       2.992      -1.418      -0.218
  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)
 -----------------------------------------------------------------------------------
      2.13331      0.24878      6.56531         0.018916      0.044438      0.037692
     -3.81250      2.54239      9.53558        -0.193200     -0.071150     -0.124471
      1.39891     -1.91943      4.83511         0.000080      0.051571      0.015721
      0.36570     -1.85857      5.20032         0.003698      0.021543      0.013507
      1.43538     -2.31278      3.81879        -0.014947      0.013261      0.003051
      2.01447     -2.52059      5.50907         0.000601      0.004155     -0.003687
     -1.05224      5.10990      4.80909        -0.000470     -0.014633     -0.007469
     -4.20317     -3.38312      7.78482        -0.001948     -0.003788     -0.014046
     -3.33110     -0.87866      7.86612         0.002503     -0.001539      0.002183
     -1.73140      0.09781      9.78958         0.027148     -0.030333     -0.003509
     -1.74680      1.33625      2.43101         0.003854     -0.011152      0.010732
     -1.70078      1.09915      7.33113         0.010555     -0.013686     -0.002403
     -1.05903      1.90936      4.89519        -0.022452      0.020416      0.000926
     -0.77310      3.52293      6.96845        -0.002725      0.008376      0.003326
     -0.73369     -1.34584      7.77517         0.001911     -0.021235     -0.019709
     -0.52727     -1.05145     11.90938        -0.000605     -0.011419      0.020219
     -4.66082      1.79014      9.67542        -0.166664     -0.160258      0.044837
      0.72263     -3.50126      7.72143         0.032663      0.001975      0.006575
      0.84595      5.57033      6.65627         0.005508     -0.009794     -0.010202
      0.76767      1.09686      3.11437         0.002084      0.005252      0.019187
      0.87921     -1.86244      9.83521        -0.013849      0.005170      0.005177
      0.87899      1.42584      6.65106        -0.001272      0.015675     -0.019923
      1.49803     -4.92368      9.81158         0.035597     -0.001210      0.006513
      1.92775     -1.13945      7.54890        -0.001778      0.025743      0.019665
      1.96653     -0.54536      4.84208         0.059700      0.032771      0.004795
     -2.09247      1.03852     12.24133         0.003837     -0.010870     -0.002721
     -5.85245     -1.33223      7.23689         0.004880     -0.001334     -0.007315
     -1.73664      5.97931      7.13726         0.019980      0.038874     -0.016357
      3.39266      1.18847      3.45636         0.016587      0.032462      0.014309
      3.70106      0.89592      6.58295         0.015575      0.007943      0.007900
      4.53853      3.38768      6.98971         0.007613     -0.002359      0.001670
     -4.60237     -1.84244      8.14186         0.005239     -0.007802     -0.012213
     -1.86823     -0.26196      8.19788         0.018355     -0.028163     -0.008865
     -1.86352     -0.31044     11.36290         0.011561     -0.019867     -0.001140
     -0.65550      5.02520      6.37257         0.000464      0.010183     -0.012307
     -0.61537      1.96527      6.46862        -0.013359      0.015061     -0.003947
     -0.58087      1.97373      3.34682        -0.003568      0.004123      0.011063
      0.72662     -1.94446      8.22739         0.008209     -0.000783      0.006766
      0.75427     -1.94374     11.43999        -0.001243     -0.002316      0.009580
      0.89587     -5.00003      8.31520         0.049905      0.007930      0.011338
      2.10059      0.25109      3.34683         0.040082      0.053545     -0.008966
      4.93704      1.88168      6.46222         0.030977      0.003222      0.002517
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.08297993 eV

  ML energy  without entropy=     -320.08297993  ML energy(sigma->0) =     -320.08297993

      MLFF:  cpu time      0.0104: real time      0.0128
     LOOP+:  cpu time      0.0104: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.80027560 E(eV): -.32008298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      468  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.35165   -11.44125   -11.51867     1.50461    -0.71267    -0.10769
  in kB     -24.59619   -22.78329   -22.93746     2.99618    -1.41917    -0.21445
  external pressure =      -23.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.44 kB
  Total+kin.   -24.596     -22.783     -22.937       2.996      -1.419      -0.214
  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)
 -----------------------------------------------------------------------------------
      2.13336      0.24890      6.56541         0.018765      0.044185      0.037150
     -3.81367      2.54195      9.53482        -0.192759     -0.070722     -0.123994
      1.39892     -1.91912      4.83521        -0.000463      0.050986      0.015487
      0.36579     -1.85805      5.20065         0.003550      0.021385      0.013399
      1.43502     -2.31245      3.81887        -0.015018      0.013150      0.002989
      2.01449     -2.52048      5.50898         0.000421      0.004012     -0.003717
     -1.05224      5.10983      4.80905        -0.000523     -0.014509     -0.007394
     -4.20318     -3.38314      7.78475        -0.001910     -0.003727     -0.013978
     -3.33109     -0.87867      7.86613         0.002434     -0.001381      0.002286
     -1.73127      0.09767      9.78956         0.027022     -0.030072     -0.003489
     -1.74679      1.33620      2.43105         0.003975     -0.011112      0.010643
     -1.70073      1.09909      7.33112         0.010541     -0.013497     -0.002254
     -1.05913      1.90945      4.89520        -0.022196      0.020315      0.000946
     -0.77311      3.52297      6.96846        -0.002921      0.008381      0.003345
     -0.73368     -1.34594      7.77508         0.001837     -0.021187     -0.019630
     -0.52728     -1.05150     11.90947        -0.000594     -0.011383      0.020161
     -4.66158      1.78941      9.67562        -0.165562     -0.159994      0.044947
      0.72278     -3.50125      7.72146         0.033000      0.002108      0.006344
      0.84597      5.57028      6.65622         0.005515     -0.009798     -0.010214
      0.76768      1.09689      3.11446         0.002200      0.005209      0.019306
      0.87915     -1.86242      9.83523        -0.013936      0.005137      0.005131
      0.87899      1.42591      6.65097        -0.001217      0.015684     -0.019809
      1.49819     -4.92369      9.81161         0.035314     -0.001270      0.006424
      1.92774     -1.13933      7.54899        -0.001780      0.025782      0.019559
      1.96680     -0.54521      4.84210         0.059212      0.032113      0.004776
     -2.09246      1.03847     12.24132         0.003816     -0.010747     -0.002880
     -5.85242     -1.33223      7.23686         0.004904     -0.001277     -0.007321
     -1.73655      5.97949      7.13718         0.019963      0.038631     -0.016064
      3.39274      1.18862      3.45642         0.016453      0.032519      0.013997
      3.70113      0.89596      6.58299         0.015461      0.007968      0.007929
      4.53857      3.38767      6.98972         0.007777     -0.002346      0.001696
     -4.60236     -1.84246      8.14183         0.005213     -0.007691     -0.012074
     -1.86818     -0.26204      8.19786         0.018284     -0.027939     -0.008783
     -1.86349     -0.31049     11.36290         0.011550     -0.019803     -0.001193
     -0.65550      5.02522      6.37254         0.000414      0.010199     -0.012171
     -0.61540      1.96531      6.46861        -0.013242      0.015112     -0.003828
     -0.58088      1.97374      3.34685        -0.003325      0.004110      0.011038
      0.72664     -1.94446      8.22741         0.008256     -0.000579      0.006646
      0.75426     -1.94375     11.44001        -0.001174     -0.002282      0.009539
      0.89600     -5.00001      8.31523         0.049774      0.008077      0.011037
      2.10070      0.25123      3.34681         0.040031      0.053115     -0.008518
      4.93712      1.88169      6.46223         0.030936      0.003140      0.002538
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.08375446 eV

  ML energy  without entropy=     -320.08375446  ML energy(sigma->0) =     -320.08375446

      MLFF:  cpu time      0.0100: real time      0.0185
     LOOP+:  cpu time      0.0100: real time      0.0185

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.80241016 E(eV): -.32008375E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      469  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.35039   -11.44533   -11.52331     1.50653    -0.71318    -0.10593
  in kB     -24.59368   -22.79141   -22.94670     2.99999    -1.42018    -0.21094
  external pressure =      -23.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.44 kB
  Total+kin.   -24.593     -22.791     -22.947       3.000      -1.420      -0.211
  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)
 -----------------------------------------------------------------------------------
      2.13341      0.24902      6.56552         0.018615      0.043933      0.036616
     -3.81485      2.54152      9.53407        -0.192318     -0.070297     -0.123521
      1.39892     -1.91880      4.83530        -0.000998      0.050410      0.015256
      0.36588     -1.85752      5.20097         0.003404      0.021230      0.013295
      1.43465     -2.31213      3.81894        -0.015088      0.013040      0.002928
      2.01450     -2.52038      5.50889         0.000243      0.003871     -0.003745
     -1.05225      5.10976      4.80902        -0.000576     -0.014385     -0.007318
     -4.20319     -3.38315      7.78469        -0.001871     -0.003667     -0.013909
     -3.33107     -0.87868      7.86614         0.002365     -0.001225      0.002388
     -1.73115      0.09753      9.78955         0.026897     -0.029813     -0.003470
     -1.74677      1.33615      2.43110         0.004096     -0.011072      0.010553
     -1.70068      1.09902      7.33111         0.010528     -0.013310     -0.002108
     -1.05924      1.90955      4.89520        -0.021943      0.020215      0.000966
     -0.77312      3.52300      6.96848        -0.003112      0.008385      0.003363
     -0.73367     -1.34604      7.77499         0.001764     -0.021139     -0.019552
     -0.52728     -1.05155     11.90957        -0.000582     -0.011347      0.020102
     -4.66234      1.78868      9.67583        -0.164462     -0.159731      0.045058
      0.72292     -3.50124      7.72149         0.033331      0.002238      0.006116
      0.84600      5.57024      6.65618         0.005522     -0.009801     -0.010225
      0.76769      1.09691      3.11455         0.002313      0.005166      0.019424
      0.87909     -1.86239      9.83525        -0.014020      0.005103      0.005084
      0.87898      1.42598      6.65088        -0.001161      0.015692     -0.019697
      1.49836     -4.92369      9.81164         0.035032     -0.001329      0.006335
      1.92773     -1.13921      7.54907        -0.001782      0.025819      0.019454
      1.96707     -0.54506      4.84212         0.058726      0.031467      0.004758
     -2.09244      1.03842     12.24131         0.003794     -0.010627     -0.003040
     -5.85240     -1.33224      7.23683         0.004927     -0.001220     -0.007327
     -1.73646      5.97967      7.13711         0.019945      0.038388     -0.015776
      3.39281      1.18877      3.45649         0.016320      0.032572      0.013693
      3.70120      0.89600      6.58302         0.015348      0.007991      0.007955
      4.53860      3.38766      6.98972         0.007940     -0.002333      0.001722
     -4.60235     -1.84248      8.14180         0.005188     -0.007581     -0.011936
     -1.86813     -0.26211      8.19784         0.018213     -0.027715     -0.008700
     -1.86346     -0.31054     11.36290         0.011539     -0.019740     -0.001245
     -0.65550      5.02525      6.37250         0.000367      0.010212     -0.012038
     -0.61544      1.96535      6.46860        -0.013126      0.015162     -0.003711
     -0.58089      1.97375      3.34688        -0.003086      0.004098      0.011014
      0.72666     -1.94446      8.22743         0.008300     -0.000378      0.006527
      0.75426     -1.94375     11.44004        -0.001106     -0.002249      0.009497
      0.89613     -4.99999      8.31526         0.049640      0.008220      0.010740
      2.10080      0.25137      3.34678         0.039979      0.052688     -0.008079
      4.93720      1.88169      6.46224         0.030893      0.003059      0.002556
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.08452502 eV

  ML energy  without entropy=     -320.08452502  ML energy(sigma->0) =     -320.08452502

      MLFF:  cpu time      0.0098: real time      0.0153
     LOOP+:  cpu time      0.0098: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.80454208 E(eV): -.32008453E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      470  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34919   -11.44947   -11.52794     1.50841    -0.71368    -0.10418
  in kB     -24.59129   -22.79966   -22.95591     3.00374    -1.42116    -0.20746
  external pressure =      -23.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.45 kB
  Total+kin.   -24.591     -22.799     -22.956       3.004      -1.421      -0.207
  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)
 -----------------------------------------------------------------------------------
      2.13346      0.24914      6.56562         0.018467      0.043682      0.036088
     -3.81602      2.54109      9.53331        -0.191878     -0.069875     -0.123052
      1.39892     -1.91849      4.83540        -0.001527      0.049843      0.015026
      0.36597     -1.85700      5.20130         0.003260      0.021075      0.013186
      1.43429     -2.31181      3.81902        -0.015155      0.012932      0.002867
      2.01451     -2.52028      5.50880         0.000066      0.003733     -0.003773
     -1.05225      5.10970      4.80899        -0.000629     -0.014260     -0.007244
     -4.20320     -3.38317      7.78463        -0.001832     -0.003606     -0.013838
     -3.33106     -0.87869      7.86615         0.002297     -0.001071      0.002489
     -1.73103      0.09739      9.78953         0.026774     -0.029556     -0.003450
     -1.74675      1.33610      2.43115         0.004216     -0.011031      0.010462
     -1.70064      1.09896      7.33110         0.010516     -0.013125     -0.001963
     -1.05934      1.90964      4.89521        -0.021695      0.020115      0.000985
     -0.77314      3.52304      6.96849        -0.003300      0.008389      0.003381
     -0.73366     -1.34613      7.77490         0.001692     -0.021090     -0.019473
     -0.52728     -1.05161     11.90966        -0.000570     -0.011310      0.020042
     -4.66310      1.78795      9.67603        -0.163365     -0.159469      0.045170
      0.72307     -3.50123      7.72152         0.033655      0.002366      0.005893
      0.84602      5.57019      6.65613         0.005530     -0.009804     -0.010236
      0.76770      1.09693      3.11464         0.002424      0.005124      0.019542
      0.87902     -1.86237      9.83528        -0.014103      0.005070      0.005038
      0.87898      1.42605      6.65078        -0.001105      0.015700     -0.019587
      1.49852     -4.92370      9.81167         0.034753     -0.001388      0.006247
      1.92773     -1.13909      7.54916        -0.001784      0.025854      0.019350
      1.96734     -0.54491      4.84214         0.058244      0.030830      0.004740
     -2.09242      1.03838     12.24129         0.003770     -0.010508     -0.003194
     -5.85238     -1.33225      7.23679         0.004950     -0.001163     -0.007333
     -1.73637      5.97985      7.13704         0.019926      0.038146     -0.015492
      3.39289      1.18891      3.45655         0.016188      0.032619      0.013396
      3.70128      0.89603      6.58306         0.015237      0.008014      0.007977
      4.53864      3.38765      6.98973         0.008102     -0.002321      0.001747
     -4.60233     -1.84250      8.14177         0.005162     -0.007471     -0.011800
     -1.86809     -0.26218      8.19781         0.018142     -0.027493     -0.008617
     -1.86343     -0.31059     11.36289         0.011528     -0.019677     -0.001297
     -0.65549      5.02527      6.37247         0.000321      0.010222     -0.011907
     -0.61547      1.96539      6.46859        -0.013009      0.015209     -0.003597
     -0.58090      1.97376      3.34691        -0.002851      0.004087      0.010990
      0.72668     -1.94447      8.22745         0.008343     -0.000180      0.006410
      0.75426     -1.94376     11.44006        -0.001038     -0.002216      0.009454
      0.89626     -4.99997      8.31529         0.049504      0.008359      0.010447
      2.10090      0.25151      3.34676         0.039925      0.052264     -0.007648
      4.93728      1.88170      6.46224         0.030850      0.002978      0.002574
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.08529163 eV

  ML energy  without entropy=     -320.08529163  ML energy(sigma->0) =     -320.08529163

      MLFF:  cpu time      0.0112: real time      0.0119
     LOOP+:  cpu time      0.0112: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.80667140 E(eV): -.32008529E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      471  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34805   -11.45368   -11.53258     1.51027    -0.71416    -0.10244
  in kB     -24.58902   -22.80804   -22.96515     3.00745    -1.42214    -0.20400
  external pressure =      -23.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.45 kB
  Total+kin.   -24.589     -22.808     -22.965       3.008      -1.422      -0.204
  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)
 -----------------------------------------------------------------------------------
      2.13351      0.24926      6.56572         0.018319      0.043434      0.035568
     -3.81719      2.54066      9.53256        -0.191438     -0.069456     -0.122587
      1.39891     -1.91819      4.83549        -0.002050      0.049285      0.014799
      0.36605     -1.85648      5.20163         0.003118      0.020923      0.013078
      1.43392     -2.31149      3.81909        -0.015221      0.012825      0.002807
      2.01452     -2.52019      5.50871        -0.000108      0.003598     -0.003800
     -1.05225      5.10963      4.80895        -0.000682     -0.014135     -0.007171
     -4.20321     -3.38319      7.78456        -0.001792     -0.003546     -0.013765
     -3.33105     -0.87869      7.86616         0.002229     -0.000918      0.002588
     -1.73090      0.09725      9.78951         0.026652     -0.029301     -0.003431
     -1.74673      1.33605      2.43120         0.004334     -0.010989      0.010371
     -1.70059      1.09890      7.33109         0.010504     -0.012942     -0.001820
     -1.05944      1.90973      4.89521        -0.021450      0.020017      0.001004
     -0.77315      3.52308      6.96851        -0.003483      0.008391      0.003399
     -0.73365     -1.34623      7.77481         0.001621     -0.021041     -0.019394
     -0.52728     -1.05166     11.90975        -0.000557     -0.011274      0.019982
     -4.66385      1.78722      9.67624        -0.162270     -0.159208      0.045283
      0.72323     -3.50122      7.72154         0.033972      0.002492      0.005674
      0.84605      5.57015      6.65608         0.005537     -0.009807     -0.010247
      0.76771      1.09696      3.11472         0.002533      0.005081      0.019660
      0.87896     -1.86235      9.83530        -0.014185      0.005037      0.004992
      0.87897      1.42613      6.65069        -0.001049      0.015708     -0.019479
      1.49868     -4.92370      9.81170         0.034475     -0.001446      0.006160
      1.92772     -1.13898      7.54925        -0.001786      0.025887      0.019248
      1.96761     -0.54477      4.84217         0.057764      0.030204      0.004721
     -2.09240      1.03833     12.24128         0.003745     -0.010391     -0.003345
     -5.85236     -1.33225      7.23676         0.004973     -0.001107     -0.007339
     -1.73628      5.98002      7.13696         0.019907      0.037905     -0.015212
      3.39296      1.18906      3.45661         0.016058      0.032663      0.013106
      3.70135      0.89607      6.58309         0.015126      0.008036      0.007995
      4.53867      3.38764      6.98974         0.008262     -0.002309      0.001772
     -4.60232     -1.84252      8.14173         0.005135     -0.007360     -0.011664
     -1.86804     -0.26226      8.19779         0.018072     -0.027273     -0.008535
     -1.86340     -0.31065     11.36289         0.011517     -0.019614     -0.001347
     -0.65549      5.02530      6.37244         0.000278      0.010231     -0.011778
     -0.61550      1.96543      6.46858        -0.012893      0.015255     -0.003485
     -0.58091      1.97378      3.34693        -0.002619      0.004077      0.010966
      0.72670     -1.94447      8.22746         0.008384      0.000014      0.006294
      0.75425     -1.94377     11.44009        -0.000970     -0.002183      0.009411
      0.89639     -4.99995      8.31532         0.049365      0.008494      0.010159
      2.10101      0.25165      3.34674         0.039869      0.051842     -0.007226
      4.93736      1.88171      6.46225         0.030806      0.002899      0.002589
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.08605433 eV

  ML energy  without entropy=     -320.08605433  ML energy(sigma->0) =     -320.08605433

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.80879814 E(eV): -.32008605E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      472  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34697   -11.45796   -11.53723     1.51210    -0.71465    -0.10071
  in kB     -24.58688   -22.81656   -22.97442     3.01110    -1.42310    -0.20055
  external pressure =      -23.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.46 kB
  Total+kin.   -24.587     -22.816     -22.974       3.011      -1.423      -0.200
  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)
 -----------------------------------------------------------------------------------
      2.13356      0.24938      6.56581         0.018174      0.043187      0.035054
     -3.81837      2.54023      9.53180        -0.190999     -0.069041     -0.122125
      1.39890     -1.91788      4.83558        -0.002566      0.048736      0.014573
      0.36613     -1.85596      5.20195         0.002977      0.020773      0.012971
      1.43355     -2.31117      3.81916        -0.015284      0.012720      0.002748
      2.01452     -2.52009      5.50861        -0.000281      0.003466     -0.003826
     -1.05225      5.10957      4.80892        -0.000735     -0.014010     -0.007098
     -4.20322     -3.38320      7.78450        -0.001752     -0.003485     -0.013691
     -3.33104     -0.87870      7.86617         0.002162     -0.000767      0.002687
     -1.73078      0.09712      9.78950         0.026532     -0.029048     -0.003411
     -1.74671      1.33600      2.43125         0.004452     -0.010947      0.010279
     -1.70054      1.09884      7.33108         0.010492     -0.012761     -0.001679
     -1.05954      1.90982      4.89521        -0.021209      0.019919      0.001023
     -0.77317      3.52312      6.96852        -0.003663      0.008392      0.003416
     -0.73364     -1.34633      7.77472         0.001550     -0.020991     -0.019315
     -0.52729     -1.05171     11.90984        -0.000545     -0.011238      0.019922
     -4.66460      1.78648      9.67645        -0.161178     -0.158947      0.045396
      0.72338     -3.50121      7.72157         0.034283      0.002616      0.005458
      0.84607      5.57010      6.65604         0.005544     -0.009810     -0.010257
      0.76772      1.09698      3.11481         0.002639      0.005039      0.019776
      0.87889     -1.86232      9.83532        -0.014264      0.005005      0.004946
      0.87897      1.42620      6.65060        -0.000993      0.015716     -0.019374
      1.49884     -4.92371      9.81172         0.034200     -0.001503      0.006073
      1.92771     -1.13886      7.54934        -0.001788      0.025918      0.019146
      1.96788     -0.54462      4.84219         0.057287      0.029588      0.004703
     -2.09239      1.03828     12.24126         0.003719     -0.010276     -0.003492
     -5.85233     -1.33226      7.23673         0.004995     -0.001051     -0.007346
     -1.73618      5.98020      7.13689         0.019886      0.037665     -0.014937
      3.39304      1.18921      3.45668         0.015928      0.032702      0.012822
      3.70142      0.89611      6.58313         0.015016      0.008058      0.008010
      4.53871      3.38763      6.98975         0.008421     -0.002297      0.001797
     -4.60231     -1.84254      8.14170         0.005109     -0.007250     -0.011529
     -1.86799     -0.26233      8.19777         0.018001     -0.027053     -0.008452
     -1.86336     -0.31070     11.36289         0.011506     -0.019550     -0.001396
     -0.65549      5.02533      6.37241         0.000236      0.010237     -0.011651
     -0.61554      1.96547      6.46857        -0.012776      0.015298     -0.003375
     -0.58091      1.97379      3.34696        -0.002392      0.004067      0.010943
      0.72672     -1.94447      8.22748         0.008423      0.000206      0.006179
      0.75425     -1.94377     11.44011        -0.000903     -0.002152      0.009368
      0.89652     -4.99993      8.31535         0.049223      0.008627      0.009875
      2.10111      0.25179      3.34672         0.039811      0.051423     -0.006812
      4.93745      1.88172      6.46226         0.030761      0.002820      0.002602
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.08681318 eV

  ML energy  without entropy=     -320.08681318  ML energy(sigma->0) =     -320.08681318

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.81092233 E(eV): -.32008681E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      473  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34595   -11.46230   -11.54190     1.51391    -0.71513    -0.09898
  in kB     -24.58485   -22.82521   -22.98371     3.01469    -1.42406    -0.19711
  external pressure =      -23.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.46 kB
  Total+kin.   -24.585     -22.825     -22.984       3.015      -1.424      -0.197
  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)
 -----------------------------------------------------------------------------------
      2.13362      0.24950      6.56591         0.018029      0.042942      0.034548
     -3.81954      2.53981      9.53105        -0.190560     -0.068628     -0.121668
      1.39889     -1.91758      4.83568        -0.003075      0.048196      0.014350
      0.36621     -1.85545      5.20227         0.002837      0.020624      0.012863
      1.43318     -2.31086      3.81923        -0.015346      0.012616      0.002689
      2.01452     -2.52001      5.50852        -0.000452      0.003336     -0.003852
     -1.05226      5.10950      4.80889        -0.000788     -0.013885     -0.007025
     -4.20322     -3.38322      7.78443        -0.001711     -0.003425     -0.013615
     -3.33103     -0.87870      7.86618         0.002097     -0.000617      0.002784
     -1.73066      0.09698      9.78948         0.026413     -0.028798     -0.003391
     -1.74669      1.33595      2.43130         0.004569     -0.010904      0.010187
     -1.70049      1.09878      7.33107         0.010482     -0.012583     -0.001540
     -1.05964      1.90992      4.89522        -0.020971      0.019822      0.001042
     -0.77318      3.52316      6.96854        -0.003838      0.008393      0.003433
     -0.73364     -1.34642      7.77463         0.001480     -0.020941     -0.019236
     -0.52729     -1.05176     11.90993        -0.000532     -0.011201      0.019860
     -4.66535      1.78575      9.67665        -0.160088     -0.158687      0.045511
      0.72354     -3.50120      7.72160         0.034587      0.002737      0.005246
      0.84610      5.57006      6.65599         0.005551     -0.009812     -0.010267
      0.76773      1.09700      3.11490         0.002743      0.004997      0.019892
      0.87883     -1.86230      9.83535        -0.014342      0.004972      0.004901
      0.87896      1.42627      6.65051        -0.000937      0.015723     -0.019271
      1.49900     -4.92372      9.81175         0.033928     -0.001560      0.005986
      1.92770     -1.13874      7.54943        -0.001790      0.025948      0.019046
      1.96815     -0.54448      4.84221         0.056813      0.028983      0.004684
     -2.09237      1.03823     12.24125         0.003691     -0.010163     -0.003637
     -5.85231     -1.33226      7.23669         0.005017     -0.000996     -0.007352
     -1.73609      5.98037      7.13682         0.019865      0.037426     -0.014666
      3.39311      1.18936      3.45674         0.015799      0.032737      0.012545
      3.70149      0.89614      6.58317         0.014907      0.008079      0.008022
      4.53875      3.38762      6.98976         0.008578     -0.002285      0.001821
     -4.60229     -1.84256      8.14167         0.005082     -0.007139     -0.011395
     -1.86794     -0.26240      8.19775         0.017930     -0.026836     -0.008370
     -1.86333     -0.31075     11.36288         0.011495     -0.019486     -0.001444
     -0.65549      5.02536      6.37238         0.000196      0.010242     -0.011527
     -0.61557      1.96551      6.46856        -0.012660      0.015340     -0.003268
     -0.58092      1.97380      3.34699        -0.002168      0.004058      0.010920
      0.72675     -1.94447      8.22750         0.008461      0.000394      0.006067
      0.75425     -1.94378     11.44014        -0.000837     -0.002121      0.009325
      0.89665     -4.99991      8.31537         0.049079      0.008755      0.009595
      2.10122      0.25192      3.34670         0.039751      0.051006     -0.006405
      4.93753      1.88173      6.46226         0.030716      0.002741      0.002614
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.08756819 eV

  ML energy  without entropy=     -320.08756819  ML energy(sigma->0) =     -320.08756819

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.81304400 E(eV): -.32008757E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      474  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34499   -11.46671   -11.54657     1.51569    -0.71560    -0.09727
  in kB     -24.58294   -22.83398   -22.99302     3.01824    -1.42500    -0.19369
  external pressure =      -23.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.47 kB
  Total+kin.   -24.583     -22.834     -22.993       3.018      -1.425      -0.194
  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)
 -----------------------------------------------------------------------------------
      2.13367      0.24962      6.56601         0.017886      0.042698      0.034048
     -3.82072      2.53938      9.53030        -0.190122     -0.068218     -0.121214
      1.39888     -1.91728      4.83577        -0.003577      0.047665      0.014128
      0.36629     -1.85494      5.20259         0.002698      0.020478      0.012756
      1.43280     -2.31054      3.81930        -0.015406      0.012513      0.002631
      2.01451     -2.51992      5.50843        -0.000621      0.003209     -0.003876
     -1.05226      5.10944      4.80885        -0.000841     -0.013760     -0.006954
     -4.20323     -3.38324      7.78437        -0.001670     -0.003365     -0.013538
     -3.33102     -0.87870      7.86619         0.002032     -0.000468      0.002879
     -1.73053      0.09685      9.78947         0.026295     -0.028549     -0.003371
     -1.74667      1.33590      2.43134         0.004684     -0.010860      0.010094
     -1.70044      1.09872      7.33106         0.010472     -0.012406     -0.001403
     -1.05973      1.91001      4.89522        -0.020738      0.019725      0.001060
     -0.77320      3.52320      6.96855        -0.004009      0.008392      0.003450
     -0.73363     -1.34652      7.77454         0.001411     -0.020890     -0.019157
     -0.52729     -1.05181     11.91003        -0.000519     -0.011164      0.019798
     -4.66610      1.78501      9.67686        -0.159002     -0.158428      0.045626
      0.72370     -3.50119      7.72162         0.034884      0.002856      0.005038
      0.84613      5.57001      6.65594         0.005558     -0.009814     -0.010277
      0.76774      1.09703      3.11500         0.002845      0.004955      0.020007
      0.87876     -1.86228      9.83537        -0.014418      0.004940      0.004856
      0.87896      1.42634      6.65042        -0.000881      0.015730     -0.019169
      1.49916     -4.92372      9.81178         0.033657     -0.001615      0.005900
      1.92769     -1.13862      7.54952        -0.001791      0.025976      0.018947
      1.96841     -0.54435      4.84223         0.056341      0.028386      0.004666
     -2.09235      1.03818     12.24123         0.003662     -0.010051     -0.003780
     -5.85229     -1.33227      7.23666         0.005039     -0.000942     -0.007358
     -1.73600      5.98055      7.13675         0.019843      0.037188     -0.014400
      3.39319      1.18951      3.45680         0.015672      0.032768      0.012274
      3.70156      0.89618      6.58321         0.014799      0.008099      0.008030
      4.53879      3.38761      6.98976         0.008733     -0.002274      0.001845
     -4.60228     -1.84258      8.14164         0.005056     -0.007028     -0.011262
     -1.86790     -0.26247      8.19772         0.017860     -0.026619     -0.008288
     -1.86330     -0.31080     11.36288         0.011484     -0.019423     -0.001491
     -0.65549      5.02538      6.37235         0.000159      0.010244     -0.011404
     -0.61561      1.96555      6.46855        -0.012543      0.015379     -0.003163
     -0.58093      1.97381      3.34702        -0.001947      0.004050      0.010897
      0.72677     -1.94447      8.22751         0.008496      0.000580      0.005955
      0.75424     -1.94378     11.44016        -0.000770     -0.002091      0.009281
      0.89678     -4.99988      8.31540         0.048932      0.008881      0.009319
      2.10132      0.25206      3.34668         0.039689      0.050592     -0.006007
      4.93761      1.88173      6.46227         0.030670      0.002664      0.002624
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.08831943 eV

  ML energy  without entropy=     -320.08831943  ML energy(sigma->0) =     -320.08831943

      MLFF:  cpu time      0.0099: real time      0.0153
     LOOP+:  cpu time      0.0099: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.81516318 E(eV): -.32008832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      475  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34409   -11.47118   -11.55126     1.51745    -0.71607    -0.09555
  in kB     -24.58115   -22.84288   -23.00235     3.02173    -1.42593    -0.19028
  external pressure =      -23.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.48 kB
  Total+kin.   -24.581     -22.843     -23.002       3.022      -1.426      -0.190
  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)
 -----------------------------------------------------------------------------------
      2.13371      0.24974      6.56610         0.017745      0.042456      0.033555
     -3.82190      2.53896      9.52955        -0.189684     -0.067812     -0.120765
      1.39886     -1.91698      4.83585        -0.004073      0.047141      0.013908
      0.36636     -1.85443      5.20291         0.002561      0.020334      0.012649
      1.43242     -2.31023      3.81936        -0.015465      0.012412      0.002574
      2.01450     -2.51984      5.50833        -0.000789      0.003084     -0.003900
     -1.05226      5.10937      4.80882        -0.000894     -0.013635     -0.006883
     -4.20324     -3.38325      7.78431        -0.001629     -0.003305     -0.013459
     -3.33101     -0.87871      7.86620         0.001967     -0.000321      0.002974
     -1.73041      0.09671      9.78945         0.026179     -0.028303     -0.003351
     -1.74665      1.33585      2.43139         0.004799     -0.010817      0.010000
     -1.70039      1.09866      7.33105         0.010462     -0.012232     -0.001267
     -1.05983      1.91010      4.89523        -0.020508      0.019629      0.001078
     -0.77322      3.52324      6.96857        -0.004176      0.008391      0.003467
     -0.73362     -1.34662      7.77445         0.001343     -0.020839     -0.019078
     -0.52729     -1.05187     11.91012        -0.000505     -0.011128      0.019736
     -4.66684      1.78428      9.67707        -0.157917     -0.158169      0.045741
      0.72386     -3.50118      7.72165         0.035175      0.002973      0.004834
      0.84615      5.56997      6.65589         0.005565     -0.009816     -0.010287
      0.76776      1.09705      3.11509         0.002944      0.004913      0.020121
      0.87870     -1.86225      9.83539        -0.014493      0.004907      0.004811
      0.87895      1.42642      6.65034        -0.000825      0.015737     -0.019070
      1.49931     -4.92373      9.81181         0.033389     -0.001671      0.005815
      1.92769     -1.13850      7.54961        -0.001793      0.026003      0.018850
      1.96868     -0.54421      4.84225         0.055872      0.027800      0.004647
     -2.09234      1.03814     12.24122         0.003632     -0.009942     -0.003919
     -5.85226     -1.33227      7.23662         0.005060     -0.000887     -0.007365
     -1.73591      5.98072      7.13668         0.019820      0.036951     -0.014137
      3.39326      1.18967      3.45686         0.015545      0.032794      0.012010
      3.70162      0.89622      6.58324         0.014692      0.008118      0.008036
      4.53883      3.38760      6.98977         0.008886     -0.002262      0.001869
     -4.60227     -1.84260      8.14161         0.005029     -0.006918     -0.011130
     -1.86785     -0.26254      8.19770         0.017790     -0.026404     -0.008205
     -1.86327     -0.31085     11.36288         0.011473     -0.019359     -0.001537
     -0.65549      5.02541      6.37232         0.000122      0.010244     -0.011284
     -0.61564      1.96559      6.46854        -0.012427      0.015417     -0.003060
     -0.58093      1.97382      3.34705        -0.001731      0.004043      0.010875
      0.72679     -1.94447      8.22753         0.008530      0.000762      0.005846
      0.75424     -1.94379     11.44019        -0.000705     -0.002061      0.009237
      0.89691     -4.99986      8.31542         0.048783      0.009003      0.009047
      2.10143      0.25219      3.34667         0.039625      0.050181     -0.005616
      4.93769      1.88174      6.46228         0.030624      0.002587      0.002632
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.08906692 eV

  ML energy  without entropy=     -320.08906692  ML energy(sigma->0) =     -320.08906692

      MLFF:  cpu time      0.0099: real time      0.0155
     LOOP+:  cpu time      0.0099: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.81727990 E(eV): -.32008907E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      476  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34325   -11.47571   -11.55595     1.51917    -0.71654    -0.09385
  in kB     -24.57947   -22.85190   -23.01170     3.02518    -1.42686    -0.18689
  external pressure =      -23.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.48 kB
  Total+kin.   -24.579     -22.852     -23.012       3.025      -1.427      -0.187
  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)
 -----------------------------------------------------------------------------------
      2.13376      0.24985      6.56620         0.017605      0.042215      0.033068
     -3.82308      2.53853      9.52880        -0.189247     -0.067408     -0.120319
      1.39884     -1.91668      4.83594        -0.004563      0.046627      0.013691
      0.36642     -1.85392      5.20323         0.002425      0.020191      0.012542
      1.43204     -2.30992      3.81943        -0.015521      0.012313      0.002518
      2.01449     -2.51976      5.50824        -0.000955      0.002962     -0.003922
     -1.05227      5.10931      4.80879        -0.000947     -0.013509     -0.006813
     -4.20325     -3.38327      7.78424        -0.001587     -0.003245     -0.013379
     -3.33100     -0.87871      7.86622         0.001904     -0.000176      0.003067
     -1.73029      0.09658      9.78943         0.026064     -0.028059     -0.003331
     -1.74663      1.33580      2.43144         0.004913     -0.010772      0.009906
     -1.70035      1.09860      7.33105         0.010454     -0.012060     -0.001133
     -1.05993      1.91019      4.89523        -0.020281      0.019534      0.001095
     -0.77323      3.52327      6.96859        -0.004340      0.008389      0.003483
     -0.73362     -1.34671      7.77436         0.001276     -0.020787     -0.018998
     -0.52730     -1.05192     11.91021        -0.000492     -0.011091      0.019673
     -4.66758      1.78354      9.67729        -0.156835     -0.157911      0.045858
      0.72402     -3.50116      7.72167         0.035459      0.003088      0.004633
      0.84618      5.56992      6.65585         0.005572     -0.009818     -0.010297
      0.76777      1.09707      3.11518         0.003041      0.004872      0.020234
      0.87863     -1.86223      9.83542        -0.014565      0.004875      0.004767
      0.87895      1.42649      6.65025        -0.000769      0.015744     -0.018972
      1.49947     -4.92374      9.81184         0.033123     -0.001725      0.005730
      1.92768     -1.13838      7.54970        -0.001795      0.026028      0.018753
      1.96894     -0.54408      4.84227         0.055406      0.027222      0.004629
     -2.09232      1.03809     12.24120         0.003601     -0.009835     -0.004056
     -5.85224     -1.33228      7.23659         0.005081     -0.000834     -0.007371
     -1.73582      5.98089      7.13662         0.019796      0.036714     -0.013879
      3.39333      1.18982      3.45691         0.015420      0.032817      0.011752
      3.70169      0.89626      6.58328         0.014587      0.008137      0.008039
      4.53887      3.38759      6.98978         0.009038     -0.002251      0.001893
     -4.60225     -1.84262      8.14158         0.005002     -0.006807     -0.010999
     -1.86780     -0.26261      8.19768         0.017720     -0.026191     -0.008123
     -1.86324     -0.31090     11.36287         0.011462     -0.019295     -0.001583
     -0.65549      5.02544      6.37229         0.000088      0.010243     -0.011166
     -0.61567      1.96563      6.46853        -0.012311      0.015453     -0.002960
     -0.58094      1.97383      3.34708        -0.001518      0.004036      0.010853
      0.72681     -1.94446      8.22754         0.008563      0.000942      0.005738
      0.75424     -1.94379     11.44021        -0.000639     -0.002032      0.009193
      0.89704     -4.99984      8.31545         0.048632      0.009122      0.008780
      2.10153      0.25233      3.34665         0.039559      0.049772     -0.005233
      4.93777      1.88175      6.46229         0.030577      0.002511      0.002639
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.08981069 eV

  ML energy  without entropy=     -320.08981069  ML energy(sigma->0) =     -320.08981069

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.81939419 E(eV): -.32008981E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      477  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34247   -11.48030   -11.56066     1.52088    -0.71700    -0.09216
  in kB     -24.57790   -22.86105   -23.02106     3.02857    -1.42778    -0.18351
  external pressure =      -23.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.49 kB
  Total+kin.   -24.578     -22.861     -23.021       3.029      -1.428      -0.183
  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)
 -----------------------------------------------------------------------------------
      2.13381      0.24997      6.56629         0.017466      0.041977      0.032588
     -3.82425      2.53811      9.52805        -0.188811     -0.067007     -0.119877
      1.39881     -1.91639      4.83603        -0.005047      0.046120      0.013475
      0.36649     -1.85341      5.20354         0.002291      0.020051      0.012436
      1.43165     -2.30961      3.81949        -0.015576      0.012214      0.002462
      2.01447     -2.51968      5.50814        -0.001119      0.002841     -0.003944
     -1.05227      5.10924      4.80876        -0.000999     -0.013384     -0.006744
     -4.20326     -3.38328      7.78418        -0.001545     -0.003185     -0.013297
     -3.33099     -0.87871      7.86623         0.001841     -0.000032      0.003159
     -1.73017      0.09645      9.78942         0.025950     -0.027817     -0.003310
     -1.74661      1.33574      2.43149         0.005025     -0.010727      0.009812
     -1.70030      1.09855      7.33104         0.010446     -0.011890     -0.001001
     -1.06002      1.91028      4.89524        -0.020058      0.019440      0.001112
     -0.77325      3.52331      6.96860        -0.004500      0.008386      0.003499
     -0.73361     -1.34681      7.77427         0.001209     -0.020735     -0.018919
     -0.52730     -1.05197     11.91030        -0.000478     -0.011054      0.019610
     -4.66832      1.78280      9.67750        -0.155756     -0.157653      0.045975
      0.72418     -3.50115      7.72169         0.035736      0.003201      0.004435
      0.84620      5.56988      6.65580         0.005580     -0.009819     -0.010306
      0.76778      1.09710      3.11527         0.003136      0.004830      0.020346
      0.87856     -1.86221      9.83544        -0.014636      0.004843      0.004723
      0.87894      1.42656      6.65016        -0.000713      0.015751     -0.018876
      1.49963     -4.92375      9.81186         0.032859     -0.001778      0.005646
      1.92767     -1.13826      7.54978        -0.001796      0.026051      0.018658
      1.96920     -0.54395      4.84230         0.054943      0.026654      0.004610
     -2.09230      1.03804     12.24118         0.003569     -0.009730     -0.004191
     -5.85222     -1.33228      7.23656         0.005102     -0.000780     -0.007377
     -1.73572      5.98107      7.13655         0.019771      0.036479     -0.013625
      3.39340      1.18997      3.45697         0.015295      0.032836      0.011500
      3.70176      0.89629      6.58332         0.014482      0.008154      0.008039
      4.53891      3.38757      6.98979         0.009189     -0.002240      0.001916
     -4.60224     -1.84264      8.14155         0.004974     -0.006697     -0.010869
     -1.86775     -0.26268      8.19766         0.017650     -0.025978     -0.008041
     -1.86321     -0.31096     11.36287         0.011451     -0.019231     -0.001627
     -0.65549      5.02546      6.37226         0.000055      0.010240     -0.011050
     -0.61571      1.96567      6.46853        -0.012195      0.015487     -0.002861
     -0.58094      1.97384      3.34711        -0.001308      0.004030      0.010831
      0.72684     -1.94446      8.22756         0.008593      0.001118      0.005631
      0.75424     -1.94380     11.44024        -0.000575     -0.002004      0.009149
      0.89717     -4.99981      8.31547         0.048479      0.009237      0.008516
      2.10164      0.25246      3.34663         0.039492      0.049366     -0.004858
      4.93785      1.88175      6.46229         0.030530      0.002436      0.002644
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09055080 eV

  ML energy  without entropy=     -320.09055080  ML energy(sigma->0) =     -320.09055080

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.82150607 E(eV): -.32009055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      478  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34174   -11.48495   -11.56537     1.52255    -0.71745    -0.09047
  in kB     -24.57645   -22.87032   -23.03044     3.03191    -1.42868    -0.18015
  external pressure =      -23.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.49 kB
  Total+kin.   -24.576     -22.870     -23.030       3.032      -1.429      -0.180
  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)
 -----------------------------------------------------------------------------------
      2.13386      0.25009      6.56638         0.017329      0.041739      0.032114
     -3.82543      2.53769      9.52730        -0.188376     -0.066609     -0.119438
      1.39878     -1.91610      4.83611        -0.005525      0.045622      0.013261
      0.36655     -1.85291      5.20386         0.002158      0.019912      0.012330
      1.43127     -2.30930      3.81956        -0.015629      0.012118      0.002407
      2.01445     -2.51960      5.50804        -0.001281      0.002724     -0.003965
     -1.05228      5.10918      4.80872        -0.001052     -0.013258     -0.006675
     -4.20326     -3.38330      7.78412        -0.001503     -0.003126     -0.013214
     -3.33098     -0.87871      7.86625         0.001779      0.000110      0.003250
     -1.73004      0.09632      9.78940         0.025838     -0.027577     -0.003290
     -1.74658      1.33569      2.43153         0.005137     -0.010682      0.009717
     -1.70025      1.09849      7.33103         0.010438     -0.011721     -0.000871
     -1.06012      1.91038      4.89524        -0.019839      0.019346      0.001129
     -0.77327      3.52335      6.96862        -0.004655      0.008382      0.003515
     -0.73360     -1.34691      7.77418         0.001143     -0.020682     -0.018839
     -0.52730     -1.05202     11.91039        -0.000464     -0.011017      0.019547
     -4.66905      1.78207      9.67771        -0.154679     -0.157396      0.046093
      0.72435     -3.50113      7.72172         0.036007      0.003311      0.004242
      0.84623      5.56983      6.65575         0.005587     -0.009821     -0.010316
      0.76780      1.09712      3.11537         0.003229      0.004789      0.020457
      0.87849     -1.86218      9.83546        -0.014706      0.004811      0.004680
      0.87894      1.42664      6.65007        -0.000657      0.015757     -0.018782
      1.49978     -4.92375      9.81189         0.032598     -0.001831      0.005562
      1.92766     -1.13813      7.54987        -0.001798      0.026073      0.018564
      1.96946     -0.54382      4.84232         0.054483      0.026095      0.004591
     -2.09228      1.03800     12.24116         0.003536     -0.009626     -0.004322
     -5.85219     -1.33229      7.23652         0.005123     -0.000727     -0.007383
     -1.73563      5.98124      7.13649         0.019746      0.036245     -0.013374
      3.39348      1.19012      3.45702         0.015172      0.032851      0.011254
      3.70183      0.89633      6.58335         0.014378      0.008171      0.008036
      4.53895      3.38756      6.98980         0.009337     -0.002230      0.001939
     -4.60223     -1.84265      8.14152         0.004947     -0.006586     -0.010740
     -1.86771     -0.26275      8.19764         0.017580     -0.025767     -0.007959
     -1.86318     -0.31101     11.36286         0.011440     -0.019167     -0.001670
     -0.65549      5.02549      6.37223         0.000024      0.010235     -0.010936
     -0.61574      1.96571      6.46852        -0.012079      0.015519     -0.002765
     -0.58095      1.97385      3.34714        -0.001102      0.004024      0.010810
      0.72686     -1.94446      8.22758         0.008622      0.001292      0.005526
      0.75424     -1.94380     11.44026        -0.000510     -0.001976      0.009105
      0.89730     -4.99979      8.31550         0.048323      0.009350      0.008257
      2.10174      0.25259      3.34662         0.039422      0.048963     -0.004489
      4.93793      1.88176      6.46230         0.030482      0.002362      0.002647
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09128727 eV

  ML energy  without entropy=     -320.09128727  ML energy(sigma->0) =     -320.09128727

      MLFF:  cpu time      0.0099: real time      0.0177
     LOOP+:  cpu time      0.0099: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.82361558 E(eV): -.32009129E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      479  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34106   -11.48967   -11.57008     1.52421    -0.71790    -0.08879
  in kB     -24.57511   -22.87970   -23.03983     3.03519    -1.42958    -0.17681
  external pressure =      -23.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.50 kB
  Total+kin.   -24.575     -22.880     -23.040       3.035      -1.430      -0.177
  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)
 -----------------------------------------------------------------------------------
      2.13391      0.25021      6.56647         0.017193      0.041504      0.031647
     -3.82661      2.53727      9.52655        -0.187941     -0.066213     -0.119004
      1.39875     -1.91581      4.83620        -0.005997      0.045131      0.013050
      0.36661     -1.85240      5.20417         0.002026      0.019775      0.012223
      1.43088     -2.30900      3.81962        -0.015680      0.012022      0.002352
      2.01442     -2.51953      5.50794        -0.001442      0.002609     -0.003986
     -1.05228      5.10912      4.80869        -0.001105     -0.013133     -0.006607
     -4.20327     -3.38331      7.78406        -0.001460     -0.003066     -0.013130
     -3.33097     -0.87871      7.86626         0.001717      0.000251      0.003340
     -1.72992      0.09619      9.78939         0.025727     -0.027339     -0.003269
     -1.74656      1.33564      2.43158         0.005247     -0.010636      0.009622
     -1.70020      1.09843      7.33103         0.010431     -0.011555     -0.000743
     -1.06021      1.91047      4.89525        -0.019624      0.019253      0.001146
     -0.77329      3.52339      6.96863        -0.004807      0.008378      0.003531
     -0.73360     -1.34701      7.77409         0.001078     -0.020630     -0.018760
     -0.52730     -1.05207     11.91049        -0.000449     -0.010979      0.019483
     -4.66978      1.78133      9.67793        -0.153605     -0.157140      0.046211
      0.72451     -3.50112      7.72174         0.036272      0.003419      0.004051
      0.84626      5.56978      6.65570         0.005594     -0.009822     -0.010325
      0.76781      1.09714      3.11546         0.003319      0.004748      0.020566
      0.87842     -1.86216      9.83548        -0.014773      0.004779      0.004637
      0.87894      1.42671      6.64998        -0.000601      0.015763     -0.018690
      1.49994     -4.92376      9.81192         0.032339     -0.001883      0.005478
      1.92765     -1.13801      7.54996        -0.001800      0.026093      0.018470
      1.96972     -0.54369      4.84234         0.054025      0.025545      0.004573
     -2.09227      1.03795     12.24114         0.003502     -0.009525     -0.004451
     -5.85217     -1.33229      7.23649         0.005143     -0.000675     -0.007389
     -1.73554      5.98141      7.13642         0.019720      0.036012     -0.013128
      3.39355      1.19028      3.45708         0.015050      0.032862      0.011013
      3.70190      0.89637      6.58339         0.014275      0.008188      0.008030
      4.53899      3.38755      6.98981         0.009484     -0.002219      0.001962
     -4.60221     -1.84267      8.14149         0.004920     -0.006476     -0.010612
     -1.86766     -0.26282      8.19762         0.017511     -0.025558     -0.007878
     -1.86315     -0.31106     11.36286         0.011429     -0.019103     -0.001713
     -0.65549      5.02552      6.37220        -0.000006      0.010229     -0.010823
     -0.61577      1.96575      6.46851        -0.011964      0.015549     -0.002671
     -0.58095      1.97386      3.34717        -0.000900      0.004020      0.010789
      0.72688     -1.94446      8.22759         0.008650      0.001463      0.005422
      0.75424     -1.94381     11.44029        -0.000446     -0.001949      0.009060
      0.89743     -4.99977      8.31552         0.048166      0.009459      0.008001
      2.10185      0.25272      3.34661         0.039351      0.048562     -0.004128
      4.93801      1.88177      6.46231         0.030434      0.002288      0.002649
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09202013 eV

  ML energy  without entropy=     -320.09202013  ML energy(sigma->0) =     -320.09202013

      MLFF:  cpu time      0.0100: real time      0.0144
     LOOP+:  cpu time      0.0100: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.82572273 E(eV): -.32009202E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      480  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34045   -11.49444   -11.57480     1.52583    -0.71835    -0.08712
  in kB     -24.57389   -22.88921   -23.04924     3.03843    -1.43047    -0.17348
  external pressure =      -23.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.50 kB
  Total+kin.   -24.574     -22.889     -23.049       3.039      -1.430      -0.173
  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)
 -----------------------------------------------------------------------------------
      2.13396      0.25032      6.56656         0.017059      0.041270      0.031185
     -3.82779      2.53685      9.52580        -0.187507     -0.065820     -0.118573
      1.39872     -1.91552      4.83628        -0.006463      0.044648      0.012841
      0.36666     -1.85190      5.20448         0.001896      0.019639      0.012118
      1.43049     -2.30869      3.81968        -0.015730      0.011927      0.002299
      2.01439     -2.51946      5.50784        -0.001601      0.002495     -0.004005
     -1.05229      5.10905      4.80866        -0.001158     -0.013008     -0.006540
     -4.20328     -3.38333      7.78399        -0.001417     -0.003007     -0.013045
     -3.33097     -0.87871      7.86628         0.001657      0.000390      0.003428
     -1.72980      0.09606      9.78937         0.025618     -0.027103     -0.003248
     -1.74654      1.33559      2.43162         0.005357     -0.010590      0.009527
     -1.70015      1.09838      7.33103         0.010425     -0.011391     -0.000616
     -1.06031      1.91056      4.89525        -0.019412      0.019160      0.001162
     -0.77332      3.52343      6.96865        -0.004956      0.008373      0.003546
     -0.73359     -1.34710      7.77400         0.001013     -0.020576     -0.018680
     -0.52731     -1.05212     11.91058        -0.000435     -0.010942      0.019418
     -4.67051      1.78059      9.67815        -0.152533     -0.156884      0.046330
      0.72468     -3.50110      7.72176         0.036530      0.003526      0.003865
      0.84628      5.56974      6.65565         0.005601     -0.009823     -0.010334
      0.76783      1.09716      3.11556         0.003408      0.004707      0.020675
      0.87836     -1.86214      9.83550        -0.014839      0.004747      0.004594
      0.87893      1.42678      6.64989        -0.000545      0.015769     -0.018599
      1.50009     -4.92377      9.81194         0.032082     -0.001934      0.005396
      1.92764     -1.13789      7.55005        -0.001801      0.026112      0.018378
      1.96997     -0.54357      4.84236         0.053570      0.025004      0.004554
     -2.09225      1.03791     12.24112         0.003467     -0.009425     -0.004578
     -5.85215     -1.33229      7.23645         0.005162     -0.000623     -0.007396
     -1.73545      5.98158      7.13636         0.019693      0.035780     -0.012885
      3.39362      1.19043      3.45713         0.014928      0.032870      0.010779
      3.70197      0.89641      6.58343         0.014173      0.008203      0.008022
      4.53904      3.38754      6.98982         0.009629     -0.002209      0.001984
     -4.60220     -1.84269      8.14146         0.004892     -0.006366     -0.010484
     -1.86761     -0.26289      8.19759         0.017441     -0.025350     -0.007796
     -1.86312     -0.31111     11.36286         0.011417     -0.019040     -0.001754
     -0.65549      5.02555      6.37217        -0.000034      0.010221     -0.010713
     -0.61580      1.96580      6.46850        -0.011849      0.015577     -0.002580
     -0.58095      1.97387      3.34719        -0.000701      0.004015      0.010768
      0.72690     -1.94445      8.22761         0.008676      0.001630      0.005320
      0.75423     -1.94382     11.44031        -0.000383     -0.001922      0.009015
      0.89755     -4.99974      8.31554         0.048006      0.009565      0.007749
      2.10195      0.25286      3.34659         0.039277      0.048165     -0.003774
      4.93810      1.88177      6.46231         0.030386      0.002216      0.002649
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09274943 eV

  ML energy  without entropy=     -320.09274943  ML energy(sigma->0) =     -320.09274943

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.82782756 E(eV): -.32009275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      481  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33989   -11.49927   -11.57953     1.52743    -0.71879    -0.08545
  in kB     -24.57277   -22.89883   -23.05865     3.04162    -1.43135    -0.17017
  external pressure =      -23.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.51 kB
  Total+kin.   -24.572     -22.899     -23.059       3.042      -1.431      -0.170
  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)
 -----------------------------------------------------------------------------------
      2.13401      0.25044      6.56665         0.016926      0.041037      0.030730
     -3.82897      2.53644      9.52505        -0.187074     -0.065430     -0.118146
      1.39868     -1.91524      4.83636        -0.006923      0.044173      0.012633
      0.36671     -1.85141      5.20479         0.001767      0.019506      0.012012
      1.43009     -2.30839      3.81974        -0.015778      0.011834      0.002246
      2.01436     -2.51940      5.50774        -0.001758      0.002385     -0.004024
     -1.05229      5.10899      4.80863        -0.001210     -0.012882     -0.006473
     -4.20328     -3.38334      7.78393        -0.001374     -0.002948     -0.012958
     -3.33096     -0.87871      7.86629         0.001597      0.000528      0.003516
     -1.72968      0.09593      9.78936         0.025509     -0.026870     -0.003228
     -1.74651      1.33554      2.43167         0.005465     -0.010543      0.009431
     -1.70010      1.09832      7.33102         0.010419     -0.011229     -0.000491
     -1.06040      1.91065      4.89526        -0.019203      0.019068      0.001178
     -0.77334      3.52347      6.96867        -0.005100      0.008367      0.003561
     -0.73359     -1.34720      7.77392         0.000950     -0.020523     -0.018601
     -0.52731     -1.05218     11.91067        -0.000420     -0.010905      0.019353
     -4.67124      1.77985      9.67836        -0.151464     -0.156628      0.046450
      0.72485     -3.50109      7.72178         0.036782      0.003630      0.003681
      0.84631      5.56969      6.65560         0.005608     -0.009824     -0.010343
      0.76784      1.09719      3.11566         0.003494      0.004666      0.020782
      0.87829     -1.86212      9.83553        -0.014904      0.004715      0.004551
      0.87893      1.42686      6.64980        -0.000489      0.015775     -0.018511
      1.50024     -4.92378      9.81197         0.031828     -0.001984      0.005313
      1.92764     -1.13777      7.55013        -0.001803      0.026129      0.018287
      1.97023     -0.54345      4.84238         0.053117      0.024471      0.004535
     -2.09223      1.03786     12.24110         0.003431     -0.009327     -0.004702
     -5.85212     -1.33230      7.23642         0.005182     -0.000572     -0.007402
     -1.73535      5.98175      7.13630         0.019665      0.035550     -0.012646
      3.39369      1.19059      3.45718         0.014808      0.032874      0.010550
      3.70203      0.89645      6.58347         0.014072      0.008218      0.008011
      4.53908      3.38753      6.98983         0.009773     -0.002199      0.002007
     -4.60219     -1.84271      8.14144         0.004865     -0.006255     -0.010358
     -1.86757     -0.26296      8.19757         0.017372     -0.025143     -0.007715
     -1.86309     -0.31116     11.36285         0.011406     -0.018976     -0.001795
     -0.65549      5.02557      6.37214        -0.000060      0.010211     -0.010604
     -0.61584      1.96584      6.46850        -0.011734      0.015604     -0.002490
     -0.58096      1.97388      3.34722        -0.000506      0.004012      0.010748
      0.72693     -1.94445      8.22762         0.008700      0.001795      0.005219
      0.75423     -1.94382     11.44033        -0.000320     -0.001896      0.008971
      0.89768     -4.99971      8.31556         0.047844      0.009668      0.007501
      2.10206      0.25299      3.34658         0.039202      0.047770     -0.003427
      4.93818      1.88178      6.46232         0.030337      0.002144      0.002647
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09347520 eV

  ML energy  without entropy=     -320.09347520  ML energy(sigma->0) =     -320.09347520

      MLFF:  cpu time      0.0128: real time      0.0130
     LOOP+:  cpu time      0.0128: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.82993009 E(eV): -.32009348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      482  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33938   -11.50416   -11.58426     1.52901    -0.71923    -0.08380
  in kB     -24.57176   -22.90856   -23.06808     3.04475    -1.43222    -0.16687
  external pressure =      -23.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.52 kB
  Total+kin.   -24.571     -22.908     -23.068       3.045      -1.432      -0.167
  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)
 -----------------------------------------------------------------------------------
      2.13406      0.25055      6.56674         0.016794      0.040807      0.030281
     -3.83015      2.53602      9.52430        -0.186641     -0.065043     -0.117723
      1.39864     -1.91496      4.83645        -0.007377      0.043705      0.012428
      0.36676     -1.85091      5.20509         0.001639      0.019374      0.011907
      1.42970     -2.30809      3.81980        -0.015824      0.011742      0.002194
      2.01432     -2.51933      5.50764        -0.001914      0.002276     -0.004042
     -1.05230      5.10893      4.80860        -0.001262     -0.012757     -0.006407
     -4.20329     -3.38336      7.78387        -0.001330     -0.002888     -0.012870
     -3.33095     -0.87871      7.86631         0.001538      0.000664      0.003602
     -1.72956      0.09580      9.78934         0.025402     -0.026638     -0.003207
     -1.74649      1.33549      2.43171         0.005573     -0.010496      0.009335
     -1.70005      1.09827      7.33102         0.010414     -0.011068     -0.000368
     -1.06049      1.91074      4.89526        -0.018998      0.018977      0.001194
     -0.77336      3.52351      6.96868        -0.005242      0.008361      0.003575
     -0.73358     -1.34730      7.77383         0.000887     -0.020469     -0.018521
     -0.52731     -1.05223     11.91076        -0.000405     -0.010867      0.019288
     -4.67196      1.77911      9.67858        -0.150398     -0.156373      0.046570
      0.72503     -3.50107      7.72180         0.037028      0.003732      0.003501
      0.84633      5.56965      6.65556         0.005615     -0.009825     -0.010351
      0.76786      1.09721      3.11575         0.003578      0.004626      0.020888
      0.87822     -1.86209      9.83555        -0.014966      0.004684      0.004509
      0.87893      1.42693      6.64972        -0.000433      0.015781     -0.018424
      1.50039     -4.92379      9.81199         0.031577     -0.002034      0.005232
      1.92763     -1.13764      7.55022        -0.001805      0.026145      0.018197
      1.97048     -0.54333      4.84240         0.052668      0.023947      0.004516
     -2.09222      1.03782     12.24108         0.003394     -0.009230     -0.004824
     -5.85210     -1.33230      7.23638         0.005201     -0.000521     -0.007408
     -1.73526      5.98192      7.13624         0.019637      0.035320     -0.012411
      3.39376      1.19074      3.45723         0.014688      0.032875      0.010326
      3.70210      0.89649      6.58351         0.013972      0.008232      0.007998
      4.53913      3.38752      6.98983         0.009915     -0.002189      0.002028
     -4.60217     -1.84272      8.14141         0.004837     -0.006145     -0.010232
     -1.86752     -0.26303      8.19755         0.017304     -0.024938     -0.007633
     -1.86306     -0.31121     11.36285         0.011395     -0.018912     -0.001835
     -0.65549      5.02560      6.37211        -0.000086      0.010200     -0.010498
     -0.61587      1.96588      6.46849        -0.011619      0.015629     -0.002402
     -0.58096      1.97389      3.34725        -0.000314      0.004009      0.010728
      0.72695     -1.94445      8.22763         0.008723      0.001957      0.005120
      0.75423     -1.94383     11.44036        -0.000258     -0.001871      0.008926
      0.89781     -4.99969      8.31558         0.047681      0.009768      0.007257
      2.10217      0.25312      3.34657         0.039125      0.047378     -0.003087
      4.93826      1.88179      6.46233         0.030288      0.002074      0.002645
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09419747 eV

  ML energy  without entropy=     -320.09419747  ML energy(sigma->0) =     -320.09419747

      MLFF:  cpu time      0.0143: real time      0.0180
     LOOP+:  cpu time      0.0143: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.83203034 E(eV): -.32009420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      483  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33892   -11.50910   -11.58900     1.53055    -0.71966    -0.08215
  in kB     -24.57085   -22.91841   -23.07751     3.04784    -1.43308    -0.16359
  external pressure =      -23.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.52 kB
  Total+kin.   -24.571     -22.918     -23.077       3.048      -1.433      -0.163
  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)
 -----------------------------------------------------------------------------------
      2.13410      0.25067      6.56683         0.016664      0.040577      0.029838
     -3.83133      2.53561      9.52356        -0.186210     -0.064658     -0.117303
      1.39860     -1.91468      4.83653        -0.007826      0.043245      0.012225
      0.36681     -1.85042      5.20540         0.001512      0.019244      0.011802
      1.42930     -2.30779      3.81985        -0.015869      0.011652      0.002142
      2.01427     -2.51927      5.50754        -0.002068      0.002170     -0.004059
     -1.05230      5.10887      4.80857        -0.001315     -0.012632     -0.006342
     -4.20330     -3.38337      7.78381        -0.001287     -0.002829     -0.012781
     -3.33094     -0.87871      7.86632         0.001480      0.000799      0.003687
     -1.72944      0.09567      9.78933         0.025296     -0.026408     -0.003186
     -1.74646      1.33544      2.43176         0.005679     -0.010449      0.009239
     -1.70000      1.09822      7.33102         0.010409     -0.010910     -0.000246
     -1.06058      1.91083      4.89527        -0.018797      0.018886      0.001209
     -0.77339      3.52355      6.96870        -0.005379      0.008354      0.003589
     -0.73358     -1.34739      7.77374         0.000825     -0.020414     -0.018442
     -0.52731     -1.05228     11.91085        -0.000390     -0.010829      0.019223
     -4.67268      1.77836      9.67880        -0.149334     -0.156118      0.046691
      0.72520     -3.50105      7.72181         0.037267      0.003832      0.003324
      0.84636      5.56960      6.65551         0.005622     -0.009826     -0.010360
      0.76787      1.09723      3.11585         0.003661      0.004586      0.020992
      0.87815     -1.86207      9.83557        -0.015028      0.004652      0.004468
      0.87893      1.42701      6.64963        -0.000377      0.015787     -0.018338
      1.50054     -4.92380      9.81202         0.031327     -0.002082      0.005150
      1.92762     -1.13752      7.55031        -0.001806      0.026160      0.018109
      1.97074     -0.54322      4.84243         0.052221      0.023431      0.004497
     -2.09220      1.03777     12.24106         0.003356     -0.009136     -0.004943
     -5.85207     -1.33230      7.23635         0.005220     -0.000470     -0.007414
     -1.73517      5.98209      7.13618         0.019608      0.035092     -0.012180
      3.39383      1.19090      3.45728         0.014569      0.032872      0.010108
      3.70217      0.89652      6.58354         0.013873      0.008245      0.007982
      4.53917      3.38751      6.98984         0.010055     -0.002179      0.002050
     -4.60216     -1.84274      8.14138         0.004810     -0.006035     -0.010108
     -1.86747     -0.26310      8.19753         0.017235     -0.024734     -0.007552
     -1.86303     -0.31126     11.36284         0.011384     -0.018849     -0.001874
     -0.65549      5.02563      6.37208        -0.000110      0.010188     -0.010393
     -0.61590      1.96592      6.46848        -0.011505      0.015652     -0.002317
     -0.58096      1.97390      3.34728        -0.000125      0.004007      0.010708
      0.72697     -1.94444      8.22765         0.008744      0.002116      0.005022
      0.75423     -1.94383     11.44038        -0.000196     -0.001846      0.008881
      0.89794     -4.99966      8.31560         0.047516      0.009866      0.007017
      2.10227      0.25325      3.34656         0.039046      0.046988     -0.002754
      4.93834      1.88179      6.46233         0.030238      0.002004      0.002640
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09491628 eV

  ML energy  without entropy=     -320.09491628  ML energy(sigma->0) =     -320.09491628

      MLFF:  cpu time      0.0196: real time      0.0206
     LOOP+:  cpu time      0.0196: real time      0.0206

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.83412834 E(eV): -.32009492E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      484  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33852   -11.51410   -11.59374     1.53208    -0.72009    -0.08051
  in kB     -24.57005   -22.92837   -23.08695     3.05087    -1.43393    -0.16032
  external pressure =      -23.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.53 kB
  Total+kin.   -24.570     -22.928     -23.087       3.051      -1.434      -0.160
  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)
 -----------------------------------------------------------------------------------
      2.13415      0.25078      6.56691         0.016536      0.040350      0.029400
     -3.83252      2.53520      9.52281        -0.185779     -0.064276     -0.116887
      1.39855     -1.91440      4.83660        -0.008269      0.042792      0.012023
      0.36685     -1.84993      5.20570         0.001387      0.019115      0.011697
      1.42890     -2.30749      3.81991        -0.015911      0.011562      0.002091
      2.01422     -2.51921      5.50744        -0.002221      0.002065     -0.004075
     -1.05231      5.10881      4.80854        -0.001367     -0.012506     -0.006277
     -4.20330     -3.38338      7.78375        -0.001243     -0.002771     -0.012691
     -3.33093     -0.87870      7.86634         0.001423      0.000933      0.003770
     -1.72932      0.09555      9.78931         0.025192     -0.026180     -0.003165
     -1.74643      1.33539      2.43180         0.005784     -0.010401      0.009142
     -1.69995      1.09816      7.33101         0.010405     -0.010754     -0.000127
     -1.06067      1.91092      4.89528        -0.018599      0.018795      0.001224
     -0.77341      3.52359      6.96872        -0.005513      0.008346      0.003603
     -0.73357     -1.34749      7.77365         0.000763     -0.020360     -0.018363
     -0.52731     -1.05233     11.91095        -0.000374     -0.010792      0.019158
     -4.67339      1.77762      9.67902        -0.148272     -0.155864      0.046813
      0.72538     -3.50104      7.72183         0.037500      0.003931      0.003151
      0.84639      5.56955      6.65546         0.005629     -0.009827     -0.010368
      0.76789      1.09725      3.11595         0.003741      0.004546      0.021095
      0.87807     -1.86205      9.83559        -0.015087      0.004621      0.004426
      0.87892      1.42708      6.64954        -0.000321      0.015792     -0.018254
      1.50070     -4.92381      9.81204         0.031081     -0.002130      0.005070
      1.92761     -1.13740      7.55039        -0.001808      0.026173      0.018021
      1.97099     -0.54310      4.84245         0.051776      0.022924      0.004478
     -2.09219      1.03773     12.24104         0.003317     -0.009043     -0.005060
     -5.85205     -1.33230      7.23631         0.005239     -0.000420     -0.007420
     -1.73507      5.98226      7.13612         0.019578      0.034865     -0.011953
      3.39390      1.19105      3.45733         0.014452      0.032866      0.009896
      3.70223      0.89656      6.58358         0.013775      0.008258      0.007964
      4.53922      3.38750      6.98985         0.010193     -0.002170      0.002071
     -4.60215     -1.84276      8.14135         0.004782     -0.005925     -0.009984
     -1.86742     -0.26316      8.19751         0.017167     -0.024532     -0.007472
     -1.86300     -0.31131     11.36284         0.011372     -0.018785     -0.001912
     -0.65549      5.02566      6.37205        -0.000132      0.010175     -0.010290
     -0.61593      1.96596      6.46847        -0.011391      0.015674     -0.002233
     -0.58096      1.97392      3.34731         0.000060      0.004005      0.010688
      0.72700     -1.94444      8.22766         0.008765      0.002273      0.004925
      0.75423     -1.94384     11.44041        -0.000134     -0.001821      0.008836
      0.89807     -4.99964      8.31562         0.047349      0.009960      0.006781
      2.10238      0.25337      3.34655         0.038966      0.046602     -0.002427
      4.93842      1.88180      6.46234         0.030188      0.001935      0.002635
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09563165 eV

  ML energy  without entropy=     -320.09563165  ML energy(sigma->0) =     -320.09563165

      MLFF:  cpu time      0.0193: real time      0.0227
     LOOP+:  cpu time      0.0193: real time      0.0227

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.83622412 E(eV): -.32009563E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      485  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33817   -11.51916   -11.59848     1.53358    -0.72051    -0.07888
  in kB     -24.56936   -22.93843   -23.09639     3.05386    -1.43478    -0.15708
  external pressure =      -23.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.53 kB
  Total+kin.   -24.569     -22.938     -23.096       3.054      -1.435      -0.157
  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)
 -----------------------------------------------------------------------------------
      2.13420      0.25090      6.56700         0.016408      0.040123      0.028969
     -3.83370      2.53479      9.52207        -0.185349     -0.063897     -0.116475
      1.39850     -1.91412      4.83668        -0.008706      0.042346      0.011824
      0.36689     -1.84944      5.20600         0.001263      0.018989      0.011592
      1.42850     -2.30719      3.81996        -0.015953      0.011474      0.002041
      2.01417     -2.51916      5.50734        -0.002372      0.001963     -0.004091
     -1.05231      5.10875      4.80851        -0.001419     -0.012381     -0.006213
     -4.20331     -3.38340      7.78369        -0.001198     -0.002712     -0.012600
     -3.33093     -0.87870      7.86636         0.001366      0.001065      0.003853
     -1.72920      0.09542      9.78930         0.025088     -0.025955     -0.003144
     -1.74641      1.33534      2.43185         0.005889     -0.010352      0.009046
     -1.69990      1.09811      7.33101         0.010402     -0.010600     -0.000008
     -1.06076      1.91101      4.89528        -0.018405      0.018706      0.001239
     -0.77344      3.52363      6.96874        -0.005644      0.008338      0.003616
     -0.73357     -1.34759      7.77356         0.000703     -0.020305     -0.018283
     -0.52732     -1.05238     11.91104        -0.000359     -0.010754      0.019092
     -4.67410      1.77688      9.67925        -0.147213     -0.155610      0.046935
      0.72555     -3.50102      7.72185         0.037726      0.004027      0.002980
      0.84641      5.56951      6.65541         0.005636     -0.009828     -0.010377
      0.76791      1.09728      3.11605         0.003819      0.004506      0.021196
      0.87800     -1.86203      9.83561        -0.015145      0.004589      0.004385
      0.87892      1.42716      6.64945        -0.000265      0.015797     -0.018172
      1.50084     -4.92382      9.81207         0.030836     -0.002177      0.004989
      1.92760     -1.13727      7.55048        -0.001810      0.026184      0.017934
      1.97124     -0.54299      4.84247         0.051335      0.022424      0.004459
     -2.09217      1.03768     12.24101         0.003277     -0.008951     -0.005174
     -5.85202     -1.33231      7.23628         0.005257     -0.000371     -0.007426
     -1.73498      5.98242      7.13606         0.019548      0.034639     -0.011729
      3.39397      1.19121      3.45738         0.014335      0.032857      0.009688
      3.70230      0.89660      6.58362         0.013679      0.008270      0.007944
      4.53927      3.38749      6.98986         0.010330     -0.002160      0.002092
     -4.60213     -1.84277      8.14132         0.004755     -0.005815     -0.009861
     -1.86738     -0.26323      8.19749         0.017099     -0.024330     -0.007391
     -1.86297     -0.31137     11.36283         0.011361     -0.018722     -0.001950
     -0.65549      5.02568      6.37203        -0.000153      0.010160     -0.010189
     -0.61596      1.96601      6.46847        -0.011277      0.015694     -0.002151
     -0.58096      1.97393      3.34734         0.000242      0.004004      0.010669
      0.72702     -1.94443      8.22768         0.008783      0.002426      0.004830
      0.75423     -1.94384     11.44043        -0.000073     -0.001797      0.008791
      0.89820     -4.99961      8.31564         0.047181      0.010051      0.006548
      2.10248      0.25350      3.34655         0.038883      0.046218     -0.002106
      4.93851      1.88180      6.46235         0.030138      0.001867      0.002628
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09634363 eV

  ML energy  without entropy=     -320.09634363  ML energy(sigma->0) =     -320.09634363

      MLFF:  cpu time      0.0164: real time      0.0192
     LOOP+:  cpu time      0.0164: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.83831769 E(eV): -.32009634E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      486  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33788   -11.52427   -11.60323     1.53505    -0.72093    -0.07726
  in kB     -24.56877   -22.94861   -23.10584     3.05679    -1.43562    -0.15384
  external pressure =      -23.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.54 kB
  Total+kin.   -24.568     -22.948     -23.106       3.057      -1.436      -0.154
  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)
 -----------------------------------------------------------------------------------
      2.13424      0.25101      6.56708         0.016283      0.039899      0.028543
     -3.83488      2.53438      9.52132        -0.184921     -0.063520     -0.116066
      1.39845     -1.91385      4.83676        -0.009138      0.041907      0.011627
      0.36693     -1.84895      5.20630         0.001141      0.018863      0.011488
      1.42809     -2.30690      3.82002        -0.015993      0.011386      0.001991
      2.01412     -2.51910      5.50723        -0.002521      0.001863     -0.004105
     -1.05232      5.10869      4.80848        -0.001471     -0.012256     -0.006149
     -4.20332     -3.38341      7.78363        -0.001154     -0.002654     -0.012508
     -3.33092     -0.87870      7.86638         0.001310      0.001196      0.003934
     -1.72908      0.09529      9.78928         0.024986     -0.025731     -0.003123
     -1.74638      1.33529      2.43189         0.005992     -0.010304      0.008949
     -1.69985      1.09806      7.33101         0.010399     -0.010447      0.000108
     -1.06085      1.91110      4.89529        -0.018213      0.018616      0.001253
     -0.77346      3.52367      6.96875        -0.005771      0.008329      0.003629
     -0.73357     -1.34769      7.77348         0.000643     -0.020250     -0.018204
     -0.52732     -1.05243     11.91113        -0.000343     -0.010716      0.019026
     -4.67481      1.77613      9.67947        -0.146157     -0.155357      0.047057
      0.72573     -3.50100      7.72186         0.037947      0.004121      0.002813
      0.84644      5.56946      6.65536         0.005643     -0.009829     -0.010385
      0.76793      1.09730      3.11615         0.003896      0.004467      0.021296
      0.87793     -1.86200      9.83563        -0.015201      0.004558      0.004345
      0.87892      1.42723      6.64937        -0.000209      0.015802     -0.018091
      1.50099     -4.92383      9.81209         0.030594     -0.002223      0.004910
      1.92759     -1.13715      7.55057        -0.001812      0.026195      0.017848
      1.97148     -0.54288      4.84249         0.050896      0.021933      0.004440
     -2.09215      1.03764     12.24099         0.003236     -0.008862     -0.005286
     -5.85200     -1.33231      7.23624         0.005275     -0.000322     -0.007432
     -1.73489      5.98259      7.13600         0.019517      0.034415     -0.011508
      3.39404      1.19137      3.45743         0.014219      0.032844      0.009485
      3.70237      0.89664      6.58366         0.013583      0.008281      0.007922
      4.53932      3.38748      6.98987         0.010465     -0.002151      0.002113
     -4.60212     -1.84279      8.14130         0.004727     -0.005705     -0.009739
     -1.86733     -0.26330      8.19747         0.017032     -0.024131     -0.007311
     -1.86294     -0.31142     11.36283         0.011349     -0.018659     -0.001986
     -0.65549      5.02571      6.37200        -0.000174      0.010144     -0.010089
     -0.61599      1.96605      6.46846        -0.011164      0.015713     -0.002071
     -0.58096      1.97394      3.34737         0.000421      0.004004      0.010650
      0.72705     -1.94442      8.22769         0.008800      0.002577      0.004736
      0.75423     -1.94385     11.44046        -0.000012     -0.001773      0.008746
      0.89833     -4.99958      8.31566         0.047011      0.010140      0.006319
      2.10259      0.25363      3.34654         0.038799      0.045837     -0.001792
      4.93859      1.88181      6.46236         0.030088      0.001800      0.002619
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09705223 eV

  ML energy  without entropy=     -320.09705223  ML energy(sigma->0) =     -320.09705223

      MLFF:  cpu time      0.0108: real time      0.0165
     LOOP+:  cpu time      0.0108: real time      0.0165

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.84040908 E(eV): -.32009705E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      487  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33764   -11.52943   -11.60797     1.53650    -0.72135    -0.07564
  in kB     -24.56829   -22.95889   -23.11529     3.05968    -1.43645    -0.15062
  external pressure =      -23.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.55 kB
  Total+kin.   -24.568     -22.959     -23.115       3.060      -1.436      -0.151
  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)
 -----------------------------------------------------------------------------------
      2.13429      0.25113      6.56716         0.016158      0.039676      0.028122
     -3.83606      2.53397      9.52058        -0.184493     -0.063145     -0.115661
      1.39840     -1.91358      4.83683        -0.009564      0.041475      0.011433
      0.36696     -1.84846      5.20659         0.001019      0.018740      0.011384
      1.42768     -2.30661      3.82007        -0.016031      0.011300      0.001942
      2.01406     -2.51905      5.50713        -0.002669      0.001765     -0.004119
     -1.05233      5.10863      4.80845        -0.001523     -0.012132     -0.006087
     -4.20332     -3.38342      7.78357        -0.001109     -0.002595     -0.012415
     -3.33091     -0.87869      7.86639         0.001255      0.001325      0.004015
     -1.72896      0.09517      9.78927         0.024885     -0.025509     -0.003101
     -1.74635      1.33524      2.43193         0.006094     -0.010255      0.008852
     -1.69980      1.09801      7.33101         0.010397     -0.010297      0.000222
     -1.06094      1.91119      4.89529        -0.018026      0.018528      0.001267
     -0.77349      3.52371      6.96877        -0.005895      0.008319      0.003641
     -0.73356     -1.34778      7.77339         0.000584     -0.020194     -0.018125
     -0.52732     -1.05249     11.91122        -0.000327     -0.010678      0.018960
     -4.67552      1.77539      9.67969        -0.145103     -0.155104      0.047181
      0.72591     -3.50098      7.72188         0.038161      0.004213      0.002649
      0.84647      5.56941      6.65531         0.005650     -0.009829     -0.010393
      0.76794      1.09732      3.11625         0.003970      0.004428      0.021394
      0.87786     -1.86198      9.83566        -0.015256      0.004526      0.004305
      0.87892      1.42731      6.64928        -0.000153      0.015807     -0.018012
      1.50114     -4.92384      9.81212         0.030355     -0.002268      0.004830
      1.92758     -1.13702      7.55065        -0.001814      0.026204      0.017763
      1.97173     -0.54277      4.84251         0.050460      0.021449      0.004421
     -2.09214      1.03760     12.24096         0.003195     -0.008773     -0.005396
     -5.85197     -1.33231      7.23621         0.005293     -0.000273     -0.007438
     -1.73479      5.98276      7.13594         0.019486      0.034191     -0.011291
      3.39411      1.19153      3.45748         0.014105      0.032829      0.009288
      3.70243      0.89668      6.58370         0.013488      0.008291      0.007897
      4.53937      3.38747      6.98988         0.010598     -0.002142      0.002133
     -4.60211     -1.84281      8.14127         0.004700     -0.005596     -0.009618
     -1.86728     -0.26336      8.19745         0.016965     -0.023933     -0.007231
     -1.86291     -0.31147     11.36282         0.011338     -0.018596     -0.002022
     -0.65549      5.02574      6.37197        -0.000192      0.010126     -0.009991
     -0.61602      1.96609      6.46846        -0.011051      0.015730     -0.001994
     -0.58096      1.97395      3.34740         0.000596      0.004004      0.010631
      0.72707     -1.94442      8.22770         0.008816      0.002725      0.004644
      0.75423     -1.94385     11.44048         0.000048     -0.001750      0.008701
      0.89846     -4.99956      8.31568         0.046839      0.010226      0.006093
      2.10270      0.25376      3.34653         0.038713      0.045458     -0.001484
      4.93867      1.88181      6.46236         0.030037      0.001734      0.002609
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09775750 eV

  ML energy  without entropy=     -320.09775750  ML energy(sigma->0) =     -320.09775750

      MLFF:  cpu time      0.0155: real time      0.0157
     LOOP+:  cpu time      0.0155: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.84249832 E(eV): -.32009776E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      488  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33744   -11.53465   -11.61272     1.53793    -0.72176    -0.07403
  in kB     -24.56790   -22.96928   -23.12474     3.06252    -1.43727    -0.14742
  external pressure =      -23.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.55 kB
  Total+kin.   -24.568     -22.969     -23.125       3.063      -1.437      -0.147
  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)
 -----------------------------------------------------------------------------------
      2.13434      0.25124      6.56724         0.016035      0.039454      0.027708
     -3.83725      2.53356      9.51984        -0.184066     -0.062773     -0.115259
      1.39834     -1.91331      4.83691        -0.009985      0.041050      0.011240
      0.36699     -1.84798      5.20689         0.000899      0.018618      0.011281
      1.42727     -2.30631      3.82012        -0.016067      0.011215      0.001894
      2.01399     -2.51901      5.50702        -0.002815      0.001669     -0.004133
     -1.05233      5.10857      4.80842        -0.001574     -0.012007     -0.006024
     -4.20333     -3.38344      7.78351        -0.001064     -0.002537     -0.012320
     -3.33091     -0.87869      7.86641         0.001200      0.001453      0.004094
     -1.72883      0.09505      9.78925         0.024785     -0.025289     -0.003080
     -1.74632      1.33519      2.43198         0.006195     -0.010205      0.008754
     -1.69975      1.09796      7.33101         0.010396     -0.010149      0.000335
     -1.06103      1.91128      4.89530        -0.017841      0.018439      0.001281
     -0.77352      3.52375      6.96879        -0.006015      0.008309      0.003653
     -0.73356     -1.34788      7.77330         0.000525     -0.020139     -0.018045
     -0.52732     -1.05254     11.91131        -0.000311     -0.010640      0.018893
     -4.67622      1.77464      9.67992        -0.144052     -0.154852      0.047304
      0.72609     -3.50096      7.72189         0.038370      0.004304      0.002488
      0.84650      5.56936      6.65526         0.005657     -0.009830     -0.010401
      0.76796      1.09734      3.11636         0.004042      0.004389      0.021491
      0.87779     -1.86196      9.83568        -0.015309      0.004495      0.004265
      0.87892      1.42738      6.64919        -0.000098      0.015811     -0.017934
      1.50129     -4.92385      9.81214         0.030118     -0.002312      0.004752
      1.92757     -1.13689      7.55074        -0.001816      0.026211      0.017679
      1.97197     -0.54266      4.84253         0.050026      0.020973      0.004402
     -2.09212      1.03755     12.24094         0.003153     -0.008687     -0.005503
     -5.85195     -1.33231      7.23617         0.005311     -0.000225     -0.007444
     -1.73470      5.98292      7.13589         0.019454      0.033969     -0.011078
      3.39418      1.19168      3.45752         0.013991      0.032810      0.009095
      3.70250      0.89672      6.58373         0.013395      0.008301      0.007871
      4.53942      3.38746      6.98989         0.010729     -0.002133      0.002153
     -4.60209     -1.84282      8.14124         0.004672     -0.005486     -0.009498
     -1.86724     -0.26343      8.19743         0.016898     -0.023736     -0.007151
     -1.86287     -0.31152     11.36282         0.011326     -0.018533     -0.002057
     -0.65549      5.02577      6.37194        -0.000210      0.010108     -0.009895
     -0.61605      1.96613      6.46845        -0.010938      0.015745     -0.001918
     -0.58096      1.97396      3.34743         0.000769      0.004005      0.010612
      0.72709     -1.94441      8.22772         0.008831      0.002871      0.004553
      0.75423     -1.94386     11.44050         0.000107     -0.001727      0.008656
      0.89859     -4.99953      8.31570         0.046666      0.010309      0.005871
      2.10280      0.25388      3.34653         0.038626      0.045083     -0.001183
      4.93875      1.88182      6.46237         0.029986      0.001668      0.002598
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09845947 eV

  ML energy  without entropy=     -320.09845947  ML energy(sigma->0) =     -320.09845947

      MLFF:  cpu time      0.0100: real time      0.0147
     LOOP+:  cpu time      0.0100: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.84458543 E(eV): -.32009846E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      489  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33730   -11.53992   -11.61747     1.53933    -0.72217    -0.07243
  in kB     -24.56762   -22.97977   -23.13420     3.06531    -1.43808    -0.14423
  external pressure =      -23.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.56 kB
  Total+kin.   -24.567     -22.980     -23.134       3.065      -1.438      -0.144
  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)
 -----------------------------------------------------------------------------------
      2.13438      0.25135      6.56733         0.015914      0.039234      0.027298
     -3.83843      2.53316      9.51909        -0.183640     -0.062404     -0.114861
      1.39828     -1.91304      4.83698        -0.010401      0.040632      0.011049
      0.36702     -1.84750      5.20718         0.000780      0.018497      0.011177
      1.42686     -2.30602      3.82017        -0.016103      0.011131      0.001847
      2.01393     -2.51896      5.50692        -0.002960      0.001575     -0.004145
     -1.05234      5.10851      4.80839        -0.001626     -0.011882     -0.005963
     -4.20333     -3.38345      7.78345        -0.001019     -0.002479     -0.012225
     -3.33090     -0.87868      7.86643         0.001147      0.001579      0.004172
     -1.72872      0.09492      9.78924         0.024686     -0.025071     -0.003059
     -1.74629      1.33515      2.43202         0.006295     -0.010156      0.008657
     -1.69970      1.09791      7.33101         0.010395     -0.010003      0.000446
     -1.06112      1.91137      4.89531        -0.017660      0.018352      0.001294
     -0.77354      3.52379      6.96880        -0.006133      0.008299      0.003665
     -0.73356     -1.34798      7.77321         0.000468     -0.020083     -0.017966
     -0.52732     -1.05259     11.91140        -0.000295     -0.010602      0.018827
     -4.67692      1.77389      9.68015        -0.143003     -0.154600      0.047428
      0.72628     -3.50094      7.72190         0.038572      0.004392      0.002330
      0.84652      5.56932      6.65521         0.005665     -0.009831     -0.010408
      0.76798      1.09736      3.11646         0.004113      0.004351      0.021586
      0.87771     -1.86194      9.83570        -0.015361      0.004464      0.004226
      0.87892      1.42746      6.64910        -0.000042      0.015815     -0.017858
      1.50144     -4.92386      9.81216         0.029883     -0.002355      0.004674
      1.92757     -1.13677      7.55082        -0.001818      0.026218      0.017596
      1.97222     -0.54256      4.84255         0.049595      0.020504      0.004383
     -2.09211      1.03751     12.24091         0.003110     -0.008602     -0.005609
     -5.85192     -1.33231      7.23613         0.005328     -0.000177     -0.007450
     -1.73461      5.98309      7.13583         0.019421      0.033749     -0.010868
      3.39425      1.19184      3.45757         0.013878      0.032788      0.008907
      3.70256      0.89676      6.58377         0.013302      0.008310      0.007843
      4.53947      3.38745      6.98990         0.010859     -0.002124      0.002173
     -4.60208     -1.84284      8.14122         0.004645     -0.005377     -0.009379
     -1.86719     -0.26350      8.19741         0.016832     -0.023540     -0.007071
     -1.86284     -0.31157     11.36281         0.011314     -0.018471     -0.002092
     -0.65549      5.02579      6.37191        -0.000227      0.010089     -0.009800
     -0.61609      1.96618      6.46845        -0.010826      0.015760     -0.001844
     -0.58096      1.97397      3.34746         0.000938      0.004006      0.010594
      0.72712     -1.94440      8.22773         0.008844      0.003013      0.004464
      0.75423     -1.94386     11.44053         0.000167     -0.001705      0.008611
      0.89872     -4.99950      8.31571         0.046492      0.010389      0.005653
      2.10291      0.25401      3.34652         0.038536      0.044710     -0.000887
      4.93883      1.88182      6.46238         0.029935      0.001604      0.002586
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09915815 eV

  ML energy  without entropy=     -320.09915815  ML energy(sigma->0) =     -320.09915815

      MLFF:  cpu time      0.0102: real time      0.0136
     LOOP+:  cpu time      0.0102: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.84667042 E(eV): -.32009916E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      490  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33721   -11.54524   -11.62222     1.54070    -0.72258    -0.07084
  in kB     -24.56744   -22.99036   -23.14365     3.06805    -1.43889    -0.14106
  external pressure =      -23.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.57 kB
  Total+kin.   -24.567     -22.990     -23.144       3.068      -1.439      -0.141
  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)
 -----------------------------------------------------------------------------------
      2.13443      0.25147      6.56741         0.015793      0.039016      0.026895
     -3.83962      2.53275      9.51835        -0.183215     -0.062037     -0.114467
      1.39822     -1.91278      4.83706        -0.010811      0.040220      0.010860
      0.36704     -1.84702      5.20747         0.000662      0.018378      0.011074
      1.42645     -2.30573      3.82022        -0.016136      0.011048      0.001800
      2.01386     -2.51892      5.50681        -0.003103      0.001482     -0.004157
     -1.05235      5.10845      4.80836        -0.001677     -0.011758     -0.005902
     -4.20334     -3.38346      7.78339        -0.000974     -0.002421     -0.012129
     -3.33090     -0.87867      7.86645         0.001094      0.001704      0.004249
     -1.72860      0.09480      9.78922         0.024588     -0.024855     -0.003038
     -1.74626      1.33510      2.43206         0.006394     -0.010106      0.008560
     -1.69965      1.09786      7.33102         0.010394     -0.009859      0.000556
     -1.06120      1.91146      4.89531        -0.017482      0.018265      0.001307
     -0.77357      3.52383      6.96882        -0.006247      0.008288      0.003676
     -0.73355     -1.34808      7.77313         0.000411     -0.020027     -0.017887
     -0.52732     -1.05264     11.91149        -0.000278     -0.010564      0.018760
     -4.67762      1.77314      9.68037        -0.141957     -0.154348      0.047553
      0.72646     -3.50092      7.72191         0.038768      0.004479      0.002175
      0.84655      5.56927      6.65516         0.005672     -0.009831     -0.010416
      0.76800      1.09738      3.11656         0.004182      0.004313      0.021679
      0.87764     -1.86192      9.83572        -0.015411      0.004433      0.004187
      0.87892      1.42754      6.64902         0.000013      0.015820     -0.017783
      1.50158     -4.92387      9.81219         0.029651     -0.002398      0.004596
      1.92756     -1.13664      7.55091        -0.001820      0.026223      0.017514
      1.97246     -0.54246      4.84257         0.049167      0.020043      0.004364
     -2.09209      1.03747     12.24089         0.003066     -0.008518     -0.005712
     -5.85190     -1.33231      7.23610         0.005345     -0.000130     -0.007456
     -1.73451      5.98325      7.13578         0.019388      0.033529     -0.010661
      3.39431      1.19200      3.45761         0.013766      0.032764      0.008724
      3.70263      0.89680      6.58381         0.013211      0.008318      0.007813
      4.53952      3.38744      6.98991         0.010987     -0.002115      0.002193
     -4.60207     -1.84285      8.14119         0.004618     -0.005268     -0.009261
     -1.86714     -0.26356      8.19739         0.016766     -0.023346     -0.006992
     -1.86281     -0.31162     11.36280         0.011303     -0.018408     -0.002125
     -0.65549      5.02582      6.37189        -0.000242      0.010068     -0.009707
     -0.61612      1.96622      6.46844        -0.010714      0.015772     -0.001771
     -0.58096      1.97398      3.34749         0.001104      0.004008      0.010576
      0.72714     -1.94440      8.22774         0.008856      0.003153      0.004376
      0.75423     -1.94387     11.44055         0.000225     -0.001683      0.008566
      0.89884     -4.99947      8.31573         0.046316      0.010467      0.005438
      2.10301      0.25413      3.34652         0.038446      0.044340     -0.000597
      4.93892      1.88183      6.46238         0.029884      0.001540      0.002572
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.09985360 eV

  ML energy  without entropy=     -320.09985360  ML energy(sigma->0) =     -320.09985360

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.84875332 E(eV): -.32009985E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      491  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33717   -11.55061   -11.62696     1.54206    -0.72298    -0.06925
  in kB     -24.56736   -23.00105   -23.15311     3.07074    -1.43969    -0.13791
  external pressure =      -23.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.57 kB
  Total+kin.   -24.567     -23.001     -23.153       3.071      -1.440      -0.138
  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)
 -----------------------------------------------------------------------------------
      2.13448      0.25158      6.56748         0.015675      0.038799      0.026496
     -3.84080      2.53235      9.51761        -0.182791     -0.061673     -0.114075
      1.39815     -1.91252      4.83713        -0.011217      0.039815      0.010674
      0.36706     -1.84654      5.20776         0.000545      0.018261      0.010971
      1.42604     -2.30545      3.82027        -0.016169      0.010966      0.001754
      2.01378     -2.51887      5.50670        -0.003245      0.001392     -0.004168
     -1.05236      5.10840      4.80833        -0.001729     -0.011634     -0.005842
     -4.20334     -3.38347      7.78333        -0.000928     -0.002364     -0.012033
     -3.33089     -0.87867      7.86647         0.001042      0.001828      0.004324
     -1.72848      0.09468      9.78921         0.024491     -0.024641     -0.003016
     -1.74623      1.33505      2.43210         0.006492     -0.010055      0.008462
     -1.69960      1.09781      7.33102         0.010394     -0.009716      0.000663
     -1.06129      1.91155      4.89532        -0.017307      0.018178      0.001320
     -0.77360      3.52387      6.96884        -0.006358      0.008276      0.003687
     -0.73355     -1.34817      7.77304         0.000354     -0.019970     -0.017808
     -0.52733     -1.05269     11.91159        -0.000262     -0.010525      0.018693
     -4.67831      1.77240      9.68060        -0.140913     -0.154097      0.047678
      0.72665     -3.50090      7.72193         0.038959      0.004563      0.002023
      0.84658      5.56922      6.65511         0.005679     -0.009832     -0.010424
      0.76802      1.09740      3.11667         0.004249      0.004275      0.021771
      0.87756     -1.86190      9.83574        -0.015459      0.004402      0.004148
      0.87892      1.42761      6.64893         0.000068      0.015823     -0.017709
      1.50173     -4.92388      9.81221         0.029421     -0.002439      0.004519
      1.92755     -1.13652      7.55100        -0.001823      0.026226      0.017433
      1.97270     -0.54236      4.84260         0.048742      0.019590      0.004344
     -2.09208      1.03743     12.24086         0.003022     -0.008436     -0.005812
     -5.85187     -1.33232      7.23606         0.005362     -0.000083     -0.007462
     -1.73442      5.98341      7.13573         0.019354      0.033311     -0.010458
      3.39438      1.19216      3.45766         0.013654      0.032737      0.008545
      3.70269      0.89684      6.58385         0.013120      0.008326      0.007781
      4.53957      3.38743      6.98992         0.011113     -0.002106      0.002212
     -4.60206     -1.84287      8.14116         0.004591     -0.005159     -0.009143
     -1.86710     -0.26363      8.19737         0.016700     -0.023154     -0.006913
     -1.86278     -0.31167     11.36280         0.011291     -0.018346     -0.002158
     -0.65549      5.02585      6.37186        -0.000257      0.010047     -0.009616
     -0.61615      1.96626      6.46843        -0.010603      0.015784     -0.001701
     -0.58095      1.97399      3.34751         0.001266      0.004011      0.010558
      0.72717     -1.94439      8.22775         0.008867      0.003290      0.004289
      0.75423     -1.94387     11.44058         0.000284     -0.001662      0.008521
      0.89897     -4.99944      8.31575         0.046139      0.010542      0.005226
      2.10312      0.25425      3.34652         0.038353      0.043973     -0.000313
      4.93900      1.88183      6.46239         0.029832      0.001478      0.002557
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10054582 eV

  ML energy  without entropy=     -320.10054582  ML energy(sigma->0) =     -320.10054582

      MLFF:  cpu time      0.0109: real time      0.0123
     LOOP+:  cpu time      0.0109: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.85083416 E(eV): -.32010055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      492  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33718   -11.55602   -11.63171     1.54339    -0.72337    -0.06768
  in kB     -24.56738   -23.01184   -23.16256     3.07339    -1.44048    -0.13477
  external pressure =      -23.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.58 kB
  Total+kin.   -24.567     -23.012     -23.162       3.074      -1.440      -0.135
  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)
 -----------------------------------------------------------------------------------
      2.13452      0.25169      6.56756         0.015557      0.038583      0.026103
     -3.84198      2.53195      9.51687        -0.182369     -0.061311     -0.113687
      1.39808     -1.91226      4.83720        -0.011617      0.039416      0.010489
      0.36708     -1.84606      5.20805         0.000429      0.018145      0.010869
      1.42562     -2.30516      3.82032        -0.016199      0.010885      0.001708
      2.01370     -2.51883      5.50660        -0.003385      0.001304     -0.004179
     -1.05236      5.10834      4.80830        -0.001780     -0.011510     -0.005782
     -4.20335     -3.38349      7.78327        -0.000883     -0.002306     -0.011935
     -3.33088     -0.87866      7.86649         0.000990      0.001950      0.004399
     -1.72836      0.09456      9.78919         0.024395     -0.024429     -0.002995
     -1.74620      1.33500      2.43215         0.006589     -0.010005      0.008364
     -1.69955      1.09776      7.33102         0.010395     -0.009576      0.000770
     -1.06137      1.91163      4.89532        -0.017136      0.018092      0.001333
     -0.77363      3.52391      6.96886        -0.006466      0.008264      0.003697
     -0.73355     -1.34827      7.77295         0.000299     -0.019914     -0.017729
     -0.52733     -1.05274     11.91168        -0.000245     -0.010487      0.018626
     -4.67900      1.77165      9.68083        -0.139872     -0.153846      0.047804
      0.72684     -3.50088      7.72194         0.039143      0.004646      0.001874
      0.84660      5.56917      6.65506         0.005686     -0.009832     -0.010431
      0.76804      1.09743      3.11677         0.004314      0.004238      0.021860
      0.87749     -1.86187      9.83576        -0.015506      0.004371      0.004110
      0.87892      1.42769      6.64884         0.000124      0.015827     -0.017637
      1.50187     -4.92389      9.81223         0.029194     -0.002480      0.004442
      1.92754     -1.13639      7.55108        -0.001825      0.026229      0.017353
      1.97294     -0.54226      4.84262         0.048319      0.019143      0.004325
     -2.09206      1.03739     12.24083         0.002977     -0.008355     -0.005911
     -5.85185     -1.33232      7.23603         0.005379     -0.000037     -0.007467
     -1.73432      5.98358      7.13567         0.019319      0.033094     -0.010257
      3.39445      1.19232      3.45770         0.013544      0.032706      0.008371
      3.70276      0.89688      6.58389         0.013031      0.008333      0.007747
      4.53962      3.38742      6.98993         0.011237     -0.002098      0.002231
     -4.60204     -1.84288      8.14114         0.004564     -0.005050     -0.009026
     -1.86705     -0.26369      8.19735         0.016635     -0.022963     -0.006834
     -1.86275     -0.31172     11.36279         0.011279     -0.018284     -0.002190
     -0.65549      5.02588      6.37183        -0.000270      0.010025     -0.009526
     -0.61617      1.96631      6.46843        -0.010492      0.015794     -0.001632
     -0.58095      1.97400      3.34754         0.001426      0.004013      0.010540
      0.72719     -1.94438      8.22777         0.008877      0.003425      0.004203
      0.75423     -1.94387     11.44060         0.000341     -0.001641      0.008477
      0.89910     -4.99941      8.31576         0.045960      0.010615      0.005018
      2.10323      0.25438      3.34652         0.038259      0.043609     -0.000035
      4.93908      1.88184      6.46240         0.029780      0.001416      0.002541
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10123486 eV

  ML energy  without entropy=     -320.10123486  ML energy(sigma->0) =     -320.10123486

      MLFF:  cpu time      0.0100: real time      0.0181
     LOOP+:  cpu time      0.0100: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.85291294 E(eV): -.32010123E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      493  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33723   -11.56149   -11.63646     1.54469    -0.72377    -0.06611
  in kB     -24.56749   -23.02273   -23.17201     3.07598    -1.44126    -0.13164
  external pressure =      -23.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.59 kB
  Total+kin.   -24.567     -23.023     -23.172       3.076      -1.441      -0.132
  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)
 -----------------------------------------------------------------------------------
      2.13457      0.25181      6.56764         0.015441      0.038369      0.025715
     -3.84317      2.53155      9.51613        -0.181947     -0.060951     -0.113303
      1.39801     -1.91200      4.83727        -0.012012      0.039024      0.010306
      0.36709     -1.84559      5.20833         0.000315      0.018030      0.010766
      1.42520     -2.30487      3.82036        -0.016229      0.010805      0.001664
      2.01362     -2.51880      5.50649        -0.003524      0.001217     -0.004188
     -1.05237      5.10828      4.80827        -0.001830     -0.011387     -0.005723
     -4.20335     -3.38350      7.78321        -0.000837     -0.002249     -0.011836
     -3.33088     -0.87865      7.86651         0.000940      0.002071      0.004472
     -1.72824      0.09444      9.78918         0.024301     -0.024219     -0.002974
     -1.74617      1.33495      2.43219         0.006685     -0.009954      0.008267
     -1.69950      1.09772      7.33102         0.010396     -0.009438      0.000874
     -1.06146      1.91172      4.89533        -0.016967      0.018006      0.001345
     -0.77366      3.52395      6.96888        -0.006570      0.008251      0.003707
     -0.73355     -1.34837      7.77287         0.000244     -0.019857     -0.017650
     -0.52733     -1.05279     11.91177        -0.000228     -0.010449      0.018559
     -4.67969      1.77090      9.68107        -0.138833     -0.153595      0.047930
      0.72702     -3.50086      7.72195         0.039322      0.004727      0.001727
      0.84663      5.56913      6.65501         0.005693     -0.009833     -0.010439
      0.76806      1.09745      3.11688         0.004378      0.004201      0.021948
      0.87741     -1.86185      9.83578        -0.015551      0.004340      0.004072
      0.87892      1.42777      6.64876         0.000179      0.015831     -0.017566
      1.50201     -4.92390      9.81225         0.028969     -0.002520      0.004366
      1.92753     -1.13626      7.55117        -0.001827      0.026230      0.017273
      1.97318     -0.54216      4.84264         0.047899      0.018704      0.004306
     -2.09205      1.03735     12.24080         0.002931     -0.008276     -0.006008
     -5.85182     -1.33232      7.23599         0.005395      0.000009     -0.007473
     -1.73423      5.98374      7.13562         0.019284      0.032879     -0.010060
      3.39451      1.19248      3.45774         0.013435      0.032673      0.008201
      3.70282      0.89692      6.58392         0.012943      0.008339      0.007711
      4.53968      3.38741      6.98995         0.011360     -0.002089      0.002249
     -4.60203     -1.84290      8.14111         0.004537     -0.004942     -0.008911
     -1.86701     -0.26376      8.19733         0.016570     -0.022773     -0.006756
     -1.86272     -0.31177     11.36279         0.011267     -0.018222     -0.002221
     -0.65549      5.02591      6.37181        -0.000283      0.010002     -0.009437
     -0.61620      1.96635      6.46842        -0.010381      0.015802     -0.001565
     -0.58095      1.97401      3.34757         0.001583      0.004017      0.010523
      0.72722     -1.94437      8.22778         0.008885      0.003557      0.004119
      0.75423     -1.94388     11.44062         0.000399     -0.001620      0.008432
      0.89923     -4.99939      8.31578         0.045781      0.010685      0.004813
      2.10333      0.25450      3.34652         0.038163      0.043248      0.000238
      4.93916      1.88184      6.46241         0.029728      0.001355      0.002524
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10192074 eV

  ML energy  without entropy=     -320.10192074  ML energy(sigma->0) =     -320.10192074

      MLFF:  cpu time      0.0099: real time      0.0143
     LOOP+:  cpu time      0.0099: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.85498970 E(eV): -.32010192E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      494  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33734   -11.56701   -11.64120     1.54597    -0.72416    -0.06455
  in kB     -24.56770   -23.03371   -23.18145     3.07853    -1.44203    -0.12854
  external pressure =      -23.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.59 kB
  Total+kin.   -24.567     -23.034     -23.181       3.079      -1.442      -0.128
  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)
 -----------------------------------------------------------------------------------
      2.13461      0.25192      6.56771         0.015326      0.038157      0.025332
     -3.84435      2.53115      9.51539        -0.181527     -0.060594     -0.112922
      1.39793     -1.91174      4.83734        -0.012402      0.038637      0.010126
      0.36711     -1.84511      5.20862         0.000202      0.017917      0.010665
      1.42478     -2.30459      3.82041        -0.016256      0.010726      0.001619
      2.01353     -2.51876      5.50638        -0.003661      0.001132     -0.004197
     -1.05238      5.10823      4.80824        -0.001881     -0.011263     -0.005665
     -4.20336     -3.38351      7.78315        -0.000791     -0.002192     -0.011737
     -3.33087     -0.87864      7.86654         0.000890      0.002191      0.004545
     -1.72812      0.09432      9.78916         0.024207     -0.024010     -0.002952
     -1.74614      1.33490      2.43223         0.006780     -0.009903      0.008169
     -1.69945      1.09767      7.33103         0.010398     -0.009301      0.000977
     -1.06154      1.91181      4.89534        -0.016802      0.017920      0.001357
     -0.77369      3.52399      6.96889        -0.006672      0.008238      0.003717
     -0.73355     -1.34846      7.77278         0.000190     -0.019800     -0.017572
     -0.52733     -1.05285     11.91186        -0.000211     -0.010410      0.018492
     -4.68037      1.77015      9.68130        -0.137798     -0.153345      0.048057
      0.72722     -3.50083      7.72196         0.039495      0.004807      0.001584
      0.84666      5.56908      6.65496         0.005700     -0.009834     -0.010446
      0.76808      1.09747      3.11698         0.004439      0.004165      0.022034
      0.87734     -1.86183      9.83580        -0.015595      0.004308      0.004034
      0.87892      1.42784      6.64867         0.000234      0.015834     -0.017497
      1.50216     -4.92392      9.81228         0.028747     -0.002559      0.004290
      1.92752     -1.13613      7.55125        -0.001830      0.026231      0.017195
      1.97341     -0.54207      4.84266         0.047481      0.018272      0.004287
     -2.09203      1.03731     12.24077         0.002884     -0.008198     -0.006102
     -5.85179     -1.33232      7.23595         0.005412      0.000054     -0.007479
     -1.73413      5.98390      7.13557         0.019249      0.032665     -0.009867
      3.39458      1.19264      3.45778         0.013326      0.032638      0.008036
      3.70288      0.89696      6.58396         0.012855      0.008344      0.007674
      4.53973      3.38740      6.98996         0.011481     -0.002081      0.002268
     -4.60202     -1.84291      8.14109         0.004510     -0.004834     -0.008796
     -1.86696     -0.26382      8.19731         0.016506     -0.022585     -0.006677
     -1.86269     -0.31182     11.36278         0.011255     -0.018161     -0.002252
     -0.65550      5.02593      6.37178        -0.000295      0.009978     -0.009350
     -0.61623      1.96640      6.46842        -0.010271      0.015810     -0.001500
     -0.58094      1.97403      3.34760         0.001736      0.004021      0.010505
      0.72724     -1.94436      8.22779         0.008892      0.003687      0.004036
      0.75423     -1.94388     11.44065         0.000456     -0.001599      0.008388
      0.89936     -4.99936      8.31579         0.045600      0.010753      0.004612
      2.10344      0.25462      3.34652         0.038066      0.042889      0.000505
      4.93925      1.88185      6.46241         0.029676      0.001296      0.002506
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10260349 eV

  ML energy  without entropy=     -320.10260349  ML energy(sigma->0) =     -320.10260349

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.85706446 E(eV): -.32010260E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      495  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33749   -11.57257   -11.64594     1.54723    -0.72454    -0.06300
  in kB     -24.56800   -23.04479   -23.19089     3.08103    -1.44280    -0.12545
  external pressure =      -23.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.60 kB
  Total+kin.   -24.568     -23.045     -23.191       3.081      -1.443      -0.125
  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)
 -----------------------------------------------------------------------------------
      2.13466      0.25203      6.56779         0.015213      0.037946      0.024954
     -3.84554      2.53075      9.51465        -0.181107     -0.060240     -0.112544
      1.39786     -1.91149      4.83740        -0.012786      0.038257      0.009947
      0.36712     -1.84464      5.20890         0.000089      0.017806      0.010563
      1.42436     -2.30431      3.82045        -0.016283      0.010648      0.001576
      2.01344     -2.51873      5.50627        -0.003797      0.001049     -0.004205
     -1.05239      5.10817      4.80822        -0.001932     -0.011140     -0.005607
     -4.20336     -3.38352      7.78309        -0.000746     -0.002135     -0.011637
     -3.33087     -0.87863      7.86656         0.000841      0.002309      0.004616
     -1.72800      0.09420      9.78915         0.024115     -0.023803     -0.002931
     -1.74611      1.33485      2.43227         0.006873     -0.009851      0.008072
     -1.69940      1.09762      7.33103         0.010400     -0.009166      0.001078
     -1.06162      1.91190      4.89534        -0.016640      0.017835      0.001369
     -0.77373      3.52403      6.96891        -0.006771      0.008225      0.003726
     -0.73354     -1.34856      7.77269         0.000137     -0.019743     -0.017493
     -0.52733     -1.05290     11.91195        -0.000194     -0.010371      0.018425
     -4.68105      1.76940      9.68153        -0.136764     -0.153095      0.048184
      0.72741     -3.50081      7.72197         0.039662      0.004884      0.001443
      0.84669      5.56903      6.65491         0.005707     -0.009834     -0.010453
      0.76810      1.09749      3.11709         0.004500      0.004129      0.022119
      0.87726     -1.86181      9.83582        -0.015638      0.004277      0.003997
      0.87892      1.42792      6.64859         0.000288      0.015837     -0.017428
      1.50230     -4.92393      9.81230         0.028527     -0.002597      0.004215
      1.92751     -1.13600      7.55133        -0.001832      0.026230      0.017117
      1.97365     -0.54198      4.84268         0.047066      0.017846      0.004268
     -2.09202      1.03726     12.24075         0.002837     -0.008122     -0.006195
     -5.85177     -1.33232      7.23592         0.005428      0.000099     -0.007484
     -1.73404      5.98406      7.13552         0.019213      0.032452     -0.009676
      3.39465      1.19280      3.45782         0.013218      0.032600      0.007874
      3.70295      0.89700      6.58400         0.012769      0.008349      0.007636
      4.53979      3.38739      6.98997         0.011600     -0.002073      0.002286
     -4.60201     -1.84292      8.14106         0.004483     -0.004725     -0.008681
     -1.86691     -0.26388      8.19729         0.016442     -0.022398     -0.006600
     -1.86266     -0.31188     11.36277         0.011242     -0.018099     -0.002282
     -0.65550      5.02596      6.37175        -0.000305      0.009953     -0.009265
     -0.61626      1.96644      6.46842        -0.010161      0.015816     -0.001437
     -0.58094      1.97404      3.34763         0.001887      0.004025      0.010488
      0.72726     -1.94435      8.22780         0.008898      0.003814      0.003955
      0.75423     -1.94389     11.44067         0.000512     -0.001579      0.008343
      0.89948     -4.99933      8.31580         0.045418      0.010818      0.004414
      2.10355      0.25474      3.34652         0.037967      0.042533      0.000767
      4.93933      1.88185      6.46242         0.029624      0.001237      0.002486
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10328314 eV

  ML energy  without entropy=     -320.10328314  ML energy(sigma->0) =     -320.10328314

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.85913722 E(eV): -.32010328E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      496  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33769   -11.57818   -11.65068     1.54846    -0.72492    -0.06145
  in kB     -24.56840   -23.05596   -23.20032     3.08349    -1.44356    -0.12237
  external pressure =      -23.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.61 kB
  Total+kin.   -24.568     -23.056     -23.200       3.084      -1.444      -0.122
  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)
 -----------------------------------------------------------------------------------
      2.13470      0.25214      6.56786         0.015101      0.037736      0.024581
     -3.84673      2.53036      9.51392        -0.180689     -0.059887     -0.112170
      1.39778     -1.91123      4.83747        -0.013166      0.037882      0.009770
      0.36712     -1.84417      5.20918        -0.000022      0.017696      0.010462
      1.42393     -2.30403      3.82049        -0.016308      0.010571      0.001533
      2.01335     -2.51870      5.50616        -0.003932      0.000968     -0.004213
     -1.05240      5.10811      4.80819        -0.001982     -0.011017     -0.005550
     -4.20336     -3.38353      7.78304        -0.000700     -0.002079     -0.011537
     -3.33087     -0.87862      7.86658         0.000792      0.002426      0.004686
     -1.72788      0.09408      9.78913         0.024023     -0.023599     -0.002909
     -1.74607      1.33480      2.43231         0.006966     -0.009800      0.007974
     -1.69935      1.09758      7.33104         0.010403     -0.009033      0.001178
     -1.06171      1.91199      4.89535        -0.016481      0.017751      0.001380
     -0.77376      3.52407      6.96893        -0.006867      0.008211      0.003734
     -0.73354     -1.34866      7.77261         0.000084     -0.019686     -0.017414
     -0.52733     -1.05295     11.91204        -0.000177     -0.010333      0.018358
     -4.68173      1.76864      9.68177        -0.135734     -0.152845      0.048311
      0.72760     -3.50079      7.72197         0.039824      0.004960      0.001305
      0.84672      5.56898      6.65485         0.005714     -0.009835     -0.010460
      0.76813      1.09751      3.11720         0.004558      0.004093      0.022201
      0.87719     -1.86179      9.83584        -0.015679      0.004246      0.003961
      0.87892      1.42800      6.64850         0.000343      0.015840     -0.017361
      1.50244     -4.92394      9.81232         0.028309     -0.002634      0.004141
      1.92750     -1.13588      7.55142        -0.001835      0.026228      0.017040
      1.97388     -0.54189      4.84270         0.046653      0.017428      0.004249
     -2.09200      1.03722     12.24072         0.002790     -0.008047     -0.006285
     -5.85174     -1.33232      7.23588         0.005444      0.000144     -0.007489
     -1.73395      5.98422      7.13548         0.019176      0.032241     -0.009488
      3.39471      1.19296      3.45786         0.013111      0.032559      0.007717
      3.70301      0.89704      6.58404         0.012684      0.008353      0.007596
      4.53984      3.38738      6.98998         0.011718     -0.002065      0.002303
     -4.60199     -1.84294      8.14104         0.004457     -0.004618     -0.008568
     -1.86687     -0.26395      8.19727         0.016378     -0.022213     -0.006522
     -1.86262     -0.31193     11.36277         0.011230     -0.018038     -0.002311
     -0.65550      5.02599      6.37173        -0.000315      0.009928     -0.009181
     -0.61629      1.96648      6.46841        -0.010052      0.015820     -0.001375
     -0.58093      1.97405      3.34766         0.002035      0.004030      0.010471
      0.72729     -1.94434      8.22781         0.008903      0.003938      0.003875
      0.75423     -1.94389     11.44069         0.000568     -0.001560      0.008299
      0.89961     -4.99930      8.31582         0.045235      0.010881      0.004219
      2.10365      0.25486      3.34652         0.037866      0.042180      0.001024
      4.93941      1.88185      6.46243         0.029572      0.001179      0.002466
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10395972 eV

  ML energy  without entropy=     -320.10395972  ML energy(sigma->0) =     -320.10395972

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.86120802 E(eV): -.32010396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      497  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33794   -11.58384   -11.65541     1.54967    -0.72530    -0.05991
  in kB     -24.56889   -23.06722   -23.20975     3.08590    -1.44431    -0.11931
  external pressure =      -23.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.62 kB
  Total+kin.   -24.569     -23.067     -23.210       3.086      -1.444      -0.119
  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)
 -----------------------------------------------------------------------------------
      2.13475      0.25225      6.56794         0.014990      0.037528      0.024213
     -3.84791      2.52996      9.51318        -0.180272     -0.059538     -0.111799
      1.39769     -1.91098      4.83754        -0.013541      0.037513      0.009596
      0.36713     -1.84371      5.20946        -0.000132      0.017587      0.010361
      1.42350     -2.30375      3.82053        -0.016332      0.010495      0.001490
      2.01325     -2.51867      5.50605        -0.004065      0.000888     -0.004219
     -1.05241      5.10806      4.80816        -0.002032     -0.010894     -0.005493
     -4.20337     -3.38354      7.78298        -0.000654     -0.002022     -0.011435
     -3.33086     -0.87861      7.86660         0.000744      0.002541      0.004755
     -1.72776      0.09396      9.78912         0.023932     -0.023396     -0.002888
     -1.74604      1.33475      2.43235         0.007058     -0.009748      0.007877
     -1.69930      1.09753      7.33104         0.010406     -0.008902      0.001276
     -1.06179      1.91208      4.89536        -0.016324      0.017667      0.001391
     -0.77379      3.52411      6.96895        -0.006960      0.008196      0.003743
     -0.73354     -1.34876      7.77252         0.000032     -0.019629     -0.017336
     -0.52733     -1.05300     11.91213        -0.000159     -0.010294      0.018291
     -4.68240      1.76789      9.68200        -0.134706     -0.152596      0.048439
      0.72780     -3.50076      7.72198         0.039979      0.005034      0.001170
      0.84674      5.56893      6.65480         0.005721     -0.009836     -0.010467
      0.76815      1.09753      3.11731         0.004615      0.004058      0.022282
      0.87711     -1.86177      9.83586        -0.015718      0.004215      0.003924
      0.87892      1.42808      6.64841         0.000397      0.015843     -0.017296
      1.50258     -4.92395      9.81234         0.028094     -0.002670      0.004067
      1.92750     -1.13575      7.55150        -0.001838      0.026224      0.016964
      1.97411     -0.54180      4.84272         0.046243      0.017016      0.004230
     -2.09199      1.03718     12.24069         0.002741     -0.007974     -0.006374
     -5.85171     -1.33232      7.23584         0.005459      0.000188     -0.007495
     -1.73385      5.98438      7.13543         0.019139      0.032031     -0.009304
      3.39478      1.19312      3.45790         0.013005      0.032516      0.007565
      3.70307      0.89709      6.58407         0.012600      0.008356      0.007554
      4.53990      3.38737      6.98999         0.011833     -0.002057      0.002321
     -4.60198     -1.84295      8.14101         0.004431     -0.004510     -0.008456
     -1.86682     -0.26401      8.19726         0.016315     -0.022029     -0.006445
     -1.86259     -0.31198     11.36276         0.011218     -0.017977     -0.002340
     -0.65550      5.02602      6.37170        -0.000324      0.009901     -0.009098
     -0.61632      1.96653      6.46841        -0.009943      0.015824     -0.001315
     -0.58093      1.97406      3.34769         0.002180      0.004036      0.010455
      0.72731     -1.94433      8.22782         0.008906      0.004060      0.003796
      0.75424     -1.94390     11.44072         0.000624     -0.001540      0.008255
      0.89974     -4.99927      8.31583         0.045051      0.010941      0.004028
      2.10376      0.25498      3.34652         0.037765      0.041830      0.001275
      4.93950      1.88186      6.46243         0.029519      0.001122      0.002444
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10463324 eV

  ML energy  without entropy=     -320.10463324  ML energy(sigma->0) =     -320.10463324

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.86327688 E(eV): -.32010463E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      498  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33823   -11.58954   -11.66014     1.55085    -0.72567    -0.05839
  in kB     -24.56947   -23.07858   -23.21917     3.08826    -1.44506    -0.11626
  external pressure =      -23.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.62 kB
  Total+kin.   -24.569     -23.078     -23.219       3.088      -1.445      -0.116
  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)
 -----------------------------------------------------------------------------------
      2.13479      0.25236      6.56801         0.014881      0.037322      0.023850
     -3.84910      2.52957      9.51244        -0.179856     -0.059190     -0.111431
      1.39761     -1.91073      4.83760        -0.013912      0.037150      0.009423
      0.36713     -1.84324      5.20973        -0.000241      0.017480      0.010260
      1.42308     -2.30347      3.82058        -0.016354      0.010420      0.001449
      2.01315     -2.51865      5.50594        -0.004197      0.000811     -0.004225
     -1.05242      5.10800      4.80813        -0.002082     -0.010772     -0.005437
     -4.20337     -3.38355      7.78292        -0.000608     -0.001966     -0.011333
     -3.33086     -0.87860      7.86662         0.000698      0.002656      0.004824
     -1.72764      0.09385      9.78910         0.023842     -0.023194     -0.002866
     -1.74601      1.33471      2.43239         0.007148     -0.009696      0.007779
     -1.69925      1.09749      7.33105         0.010410     -0.008773      0.001372
     -1.06187      1.91216      4.89536        -0.016171      0.017583      0.001402
     -0.77383      3.52415      6.96897        -0.007051      0.008181      0.003750
     -0.73354     -1.34885      7.77243        -0.000020     -0.019571     -0.017258
     -0.52733     -1.05305     11.91222        -0.000142     -0.010255      0.018224
     -4.68307      1.76714      9.68224        -0.133680     -0.152346      0.048567
      0.72799     -3.50074      7.72199         0.040130      0.005106      0.001037
      0.84677      5.56889      6.65475         0.005729     -0.009837     -0.010474
      0.76817      1.09755      3.11742         0.004670      0.004023      0.022360
      0.87703     -1.86175      9.83588        -0.015756      0.004185      0.003888
      0.87892      1.42816      6.64833         0.000452      0.015845     -0.017231
      1.50272     -4.92397      9.81236         0.027881     -0.002706      0.003993
      1.92749     -1.13562      7.55159        -0.001841      0.026220      0.016889
      1.97434     -0.54171      4.84274         0.045836      0.016610      0.004211
     -2.09198      1.03714     12.24065         0.002693     -0.007901     -0.006460
     -5.85169     -1.33232      7.23581         0.005475      0.000232     -0.007500
     -1.73376      5.98454      7.13538         0.019102      0.031822     -0.009122
      3.39484      1.19328      3.45794         0.012900      0.032470      0.007416
      3.70313      0.89713      6.58411         0.012517      0.008359      0.007511
      4.53996      3.38736      6.99000         0.011947     -0.002049      0.002338
     -4.60197     -1.84296      8.14099         0.004405     -0.004403     -0.008344
     -1.86677     -0.26407      8.19724         0.016252     -0.021846     -0.006368
     -1.86256     -0.31203     11.36276         0.011205     -0.017916     -0.002368
     -0.65550      5.02604      6.37168        -0.000332      0.009875     -0.009017
     -0.61635      1.96657      6.46840        -0.009835      0.015826     -0.001257
     -0.58092      1.97407      3.34772         0.002322      0.004041      0.010438
      0.72734     -1.94432      8.22783         0.008909      0.004179      0.003718
      0.75424     -1.94390     11.44074         0.000679     -0.001521      0.008211
      0.89987     -4.99924      8.31584         0.044866      0.010999      0.003839
      2.10386      0.25510      3.34652         0.037661      0.041482      0.001521
      4.93958      1.88186      6.46244         0.029466      0.001065      0.002421
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10530375 eV

  ML energy  without entropy=     -320.10530375  ML energy(sigma->0) =     -320.10530375

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.86534380 E(eV): -.32010530E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      499  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33857   -11.59528   -11.66487     1.55202    -0.72604    -0.05686
  in kB     -24.57015   -23.09002   -23.22858     3.09057    -1.44579    -0.11324
  external pressure =      -23.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.63 kB
  Total+kin.   -24.570     -23.090     -23.228       3.091      -1.446      -0.113
  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)
 -----------------------------------------------------------------------------------
      2.13483      0.25247      6.56808         0.014773      0.037116      0.023491
     -3.85028      2.52917      9.51171        -0.179441     -0.058845     -0.111066
      1.39752     -1.91048      4.83766        -0.014277      0.036793      0.009252
      0.36712     -1.84278      5.21001        -0.000349      0.017374      0.010160
      1.42265     -2.30319      3.82061        -0.016375      0.010346      0.001408
      2.01304     -2.51862      5.50583        -0.004328      0.000734     -0.004231
     -1.05243      5.10795      4.80811        -0.002132     -0.010650     -0.005381
     -4.20338     -3.38356      7.78286        -0.000562     -0.001910     -0.011231
     -3.33085     -0.87858      7.86665         0.000651      0.002769      0.004891
     -1.72752      0.09373      9.78909         0.023754     -0.022995     -0.002845
     -1.74597      1.33466      2.43243         0.007237     -0.009643      0.007682
     -1.69920      1.09744      7.33105         0.010414     -0.008645      0.001468
     -1.06195      1.91225      4.89537        -0.016021      0.017500      0.001412
     -0.77386      3.52419      6.96899        -0.007138      0.008166      0.003758
     -0.73354     -1.34895      7.77235        -0.000070     -0.019514     -0.017180
     -0.52733     -1.05310     11.91231        -0.000124     -0.010216      0.018157
     -4.68374      1.76638      9.68248        -0.132657     -0.152098      0.048696
      0.72819     -3.50071      7.72199         0.040275      0.005177      0.000907
      0.84680      5.56884      6.65470         0.005736     -0.009837     -0.010481
      0.76819      1.09757      3.11753         0.004724      0.003988      0.022437
      0.87696     -1.86173      9.83590        -0.015793      0.004154      0.003853
      0.87892      1.42823      6.64824         0.000506      0.015847     -0.017168
      1.50286     -4.92398      9.81238         0.027671     -0.002740      0.003920
      1.92748     -1.13549      7.55167        -0.001844      0.026214      0.016815
      1.97457     -0.54163      4.84276         0.045431      0.016212      0.004192
     -2.09196      1.03710     12.24062         0.002643     -0.007831     -0.006545
     -5.85166     -1.33231      7.23577         0.005490      0.000275     -0.007505
     -1.73366      5.98470      7.13533         0.019064      0.031615     -0.008943
      3.39491      1.19344      3.45798         0.012795      0.032423      0.007271
      3.70320      0.89717      6.58415         0.012435      0.008361      0.007467
      4.54002      3.38735      6.99001         0.012059     -0.002041      0.002354
     -4.60196     -1.84298      8.14097         0.004379     -0.004296     -0.008233
     -1.86673     -0.26413      8.19722         0.016190     -0.021665     -0.006291
     -1.86253     -0.31208     11.36275         0.011192     -0.017856     -0.002395
     -0.65550      5.02607      6.37165        -0.000339      0.009847     -0.008937
     -0.61638      1.96662      6.46840        -0.009727      0.015828     -0.001200
     -0.58092      1.97408      3.34775         0.002461      0.004048      0.010422
      0.72736     -1.94431      8.22785         0.008911      0.004296      0.003641
      0.75424     -1.94391     11.44076         0.000734     -0.001503      0.008167
      0.89999     -4.99920      8.31585         0.044680      0.011055      0.003654
      2.10397      0.25522      3.34652         0.037556      0.041138      0.001762
      4.93966      1.88186      6.46245         0.029413      0.001010      0.002397
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10597126 eV

  ML energy  without entropy=     -320.10597126  ML energy(sigma->0) =     -320.10597126

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.86740881 E(eV): -.32010597E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      500  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33896   -11.60107   -11.66959     1.55315    -0.72641    -0.05535
  in kB     -24.57091   -23.10154   -23.23798     3.09284    -1.44652    -0.11022
  external pressure =      -23.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.64 kB
  Total+kin.   -24.571     -23.101     -23.238       3.093      -1.446      -0.110
  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)
 -----------------------------------------------------------------------------------
      2.13488      0.25258      6.56815         0.014666      0.036913      0.023137
     -3.85147      2.52878      9.51097        -0.179027     -0.058503     -0.110705
      1.39743     -1.91024      4.83773        -0.014638      0.036441      0.009083
      0.36712     -1.84231      5.21028        -0.000455      0.017269      0.010060
      1.42221     -2.30292      3.82065        -0.016395      0.010272      0.001367
      2.01293     -2.51860      5.50572        -0.004457      0.000660     -0.004235
     -1.05244      5.10790      4.80808        -0.002181     -0.010528     -0.005326
     -4.20338     -3.38357      7.78281        -0.000515     -0.001855     -0.011128
     -3.33085     -0.87857      7.86667         0.000606      0.002880      0.004957
     -1.72741      0.09362      9.78908         0.023666     -0.022797     -0.002823
     -1.74594      1.33461      2.43247         0.007326     -0.009591      0.007585
     -1.69914      1.09740      7.33106         0.010418     -0.008519      0.001561
     -1.06203      1.91234      4.89538        -0.015873      0.017417      0.001423
     -0.77390      3.52423      6.96900        -0.007223      0.008151      0.003764
     -0.73354     -1.34905      7.77226        -0.000120     -0.019456     -0.017102
     -0.52734     -1.05315     11.91240        -0.000106     -0.010177      0.018090
     -4.68440      1.76563      9.68272        -0.131637     -0.151849      0.048824
      0.72839     -3.50069      7.72200         0.040414      0.005246      0.000779
      0.84683      5.56879      6.65465         0.005743     -0.009838     -0.010488
      0.76822      1.09759      3.11764         0.004776      0.003954      0.022512
      0.87688     -1.86170      9.83592        -0.015828      0.004123      0.003818
      0.87893      1.42831      6.64816         0.000560      0.015849     -0.017106
      1.50300     -4.92399      9.81240         0.027463     -0.002774      0.003847
      1.92747     -1.13536      7.55175        -0.001847      0.026208      0.016741
      1.97480     -0.54155      4.84279         0.045029      0.015819      0.004173
     -2.09195      1.03707     12.24059         0.002593     -0.007761     -0.006628
     -5.85163     -1.33231      7.23573         0.005505      0.000317     -0.007510
     -1.73357      5.98486      7.13529         0.019026      0.031409     -0.008767
      3.39497      1.19360      3.45801         0.012692      0.032372      0.007130
      3.70326      0.89721      6.58419         0.012354      0.008363      0.007421
      4.54007      3.38734      6.99002         0.012170     -0.002034      0.002371
     -4.60194     -1.84299      8.14094         0.004353     -0.004189     -0.008123
     -1.86668     -0.26420      8.19720         0.016129     -0.021486     -0.006215
     -1.86250     -0.31213     11.36274         0.011180     -0.017795     -0.002421
     -0.65550      5.02610      6.37162        -0.000346      0.009819     -0.008858
     -0.61640      1.96666      6.46840        -0.009620      0.015828     -0.001145
     -0.58091      1.97409      3.34778         0.002598      0.004054      0.010405
      0.72739     -1.94430      8.22786         0.008911      0.004411      0.003566
      0.75424     -1.94391     11.44079         0.000788     -0.001484      0.008124
      0.90012     -4.99917      8.31586         0.044493      0.011109      0.003472
      2.10408      0.25533      3.34653         0.037450      0.040796      0.001998
      4.93975      1.88187      6.46246         0.029360      0.000956      0.002373
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10663580 eV

  ML energy  without entropy=     -320.10663580  ML energy(sigma->0) =     -320.10663580

      MLFF:  cpu time      0.0100: real time      0.0169
     LOOP+:  cpu time      0.0100: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.86947193 E(eV): -.32010664E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      501  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33938   -11.60690   -11.67430     1.55427    -0.72677    -0.05385
  in kB     -24.57177   -23.11316   -23.24738     3.09506    -1.44724    -0.10723
  external pressure =      -23.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.64 kB
  Total+kin.   -24.571     -23.113     -23.247       3.095      -1.447      -0.107
  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)
 -----------------------------------------------------------------------------------
      2.13492      0.25269      6.56822         0.014560      0.036710      0.022788
     -3.85266      2.52839      9.51023        -0.178615     -0.058162     -0.110347
      1.39734     -1.90999      4.83779        -0.014994      0.036094      0.008916
      0.36711     -1.84185      5.21055        -0.000561      0.017166      0.009961
      1.42178     -2.30264      3.82069        -0.016413      0.010199      0.001327
      2.01282     -2.51858      5.50561        -0.004584      0.000587     -0.004239
     -1.05245      5.10784      4.80805        -0.002230     -0.010407     -0.005272
     -4.20338     -3.38358      7.78275        -0.000469     -0.001799     -0.011024
     -3.33085     -0.87856      7.86670         0.000561      0.002991      0.005022
     -1.72729      0.09350      9.78906         0.023579     -0.022601     -0.002802
     -1.74590      1.33456      2.43250         0.007413     -0.009538      0.007488
     -1.69909      1.09736      7.33107         0.010423     -0.008395      0.001653
     -1.06211      1.91242      4.89538        -0.015728      0.017334      0.001432
     -0.77393      3.52427      6.96902        -0.007306      0.008135      0.003771
     -0.73354     -1.34914      7.77218        -0.000170     -0.019398     -0.017024
     -0.52734     -1.05320     11.91249        -0.000088     -0.010138      0.018022
     -4.68506      1.76488      9.68296        -0.130619     -0.151601      0.048954
      0.72859     -3.50066      7.72200         0.040548      0.005313      0.000654
      0.84686      5.56874      6.65460         0.005750     -0.009839     -0.010495
      0.76824      1.09761      3.11775         0.004826      0.003920      0.022584
      0.87680     -1.86168      9.83594        -0.015862      0.004092      0.003783
      0.87893      1.42839      6.64807         0.000613      0.015851     -0.017045
      1.50313     -4.92401      9.81242         0.027257     -0.002806      0.003775
      1.92746     -1.13523      7.55184        -0.001850      0.026200      0.016668
      1.97503     -0.54147      4.84281         0.044629      0.015433      0.004154
     -2.09194      1.03703     12.24056         0.002543     -0.007693     -0.006709
     -5.85161     -1.33231      7.23569         0.005520      0.000360     -0.007515
     -1.73347      5.98501      7.13524         0.018987      0.031205     -0.008594
      3.39503      1.19376      3.45805         0.012589      0.032320      0.006992
      3.70332      0.89725      6.58422         0.012274      0.008363      0.007374
      4.54013      3.38733      6.99004         0.012278     -0.002026      0.002387
     -4.60193     -1.84300      8.14092         0.004328     -0.004082     -0.008014
     -1.86664     -0.26426      8.19718         0.016067     -0.021308     -0.006139
     -1.86247     -0.31218     11.36274         0.011167     -0.017735     -0.002447
     -0.65550      5.02613      6.37160        -0.000352      0.009791     -0.008781
     -0.61643      1.96671      6.46839        -0.009513      0.015827     -0.001092
     -0.58090      1.97410      3.34781         0.002732      0.004062      0.010389
      0.72741     -1.94428      8.22787         0.008911      0.004523      0.003492
      0.75424     -1.94391     11.44081         0.000842     -0.001466      0.008080
      0.90025     -4.99914      8.31588         0.044306      0.011161      0.003293
      2.10418      0.25545      3.34653         0.037343      0.040457      0.002230
      4.93983      1.88187      6.46246         0.029307      0.000902      0.002347
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10729739 eV

  ML energy  without entropy=     -320.10729739  ML energy(sigma->0) =     -320.10729739

      MLFF:  cpu time      0.0112: real time      0.0123
     LOOP+:  cpu time      0.0112: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.87153318 E(eV): -.32010730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      502  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.33986   -11.61278   -11.67902     1.55536    -0.72713    -0.05235
  in kB     -24.57271   -23.12486   -23.25676     3.09724    -1.44796    -0.10425
  external pressure =      -23.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.65 kB
  Total+kin.   -24.572     -23.125     -23.257       3.097      -1.448      -0.104
  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)
 -----------------------------------------------------------------------------------
      2.13496      0.25280      6.56829         0.014456      0.036509      0.022444
     -3.85384      2.52801      9.50950        -0.178203     -0.057824     -0.109992
      1.39724     -1.90975      4.83785        -0.015345      0.035753      0.008751
      0.36710     -1.84139      5.21081        -0.000665      0.017064      0.009862
      1.42135     -2.30237      3.82073        -0.016430      0.010128      0.001288
      2.01270     -2.51856      5.50550        -0.004711      0.000516     -0.004242
     -1.05246      5.10779      4.80803        -0.002279     -0.010285     -0.005218
     -4.20338     -3.38359      7.78270        -0.000423     -0.001744     -0.010920
     -3.33084     -0.87854      7.86672         0.000517      0.003100      0.005086
     -1.72717      0.09339      9.78905         0.023493     -0.022407     -0.002780
     -1.74586      1.33451      2.43254         0.007499     -0.009485      0.007391
     -1.69904      1.09731      7.33107         0.010428     -0.008273      0.001744
     -1.06219      1.91251      4.89539        -0.015587      0.017252      0.001442
     -0.77397      3.52431      6.96904        -0.007385      0.008118      0.003777
     -0.73354     -1.34924      7.77209        -0.000218     -0.019340     -0.016946
     -0.52734     -1.05325     11.91258        -0.000071     -0.010099      0.017955
     -4.68572      1.76412      9.68321        -0.129604     -0.151353      0.049084
      0.72879     -3.50064      7.72201         0.040677      0.005379      0.000532
      0.84689      5.56869      6.65454         0.005757     -0.009840     -0.010501
      0.76826      1.09763      3.11786         0.004875      0.003887      0.022655
      0.87672     -1.86166      9.83595        -0.015894      0.004061      0.003748
      0.87893      1.42847      6.64799         0.000667      0.015853     -0.016985
      1.50327     -4.92402      9.81244         0.027054     -0.002838      0.003704
      1.92745     -1.13510      7.55192        -0.001853      0.026192      0.016596
      1.97525     -0.54139      4.84283         0.044232      0.015053      0.004135
     -2.09192      1.03699     12.24053         0.002492     -0.007625     -0.006788
     -5.85158     -1.33231      7.23566         0.005535      0.000402     -0.007520
     -1.73338      5.98517      7.13520         0.018948      0.031002     -0.008424
      3.39510      1.19392      3.45808         0.012487      0.032265      0.006859
      3.70338      0.89729      6.58426         0.012195      0.008363      0.007326
      4.54019      3.38732      6.99005         0.012385     -0.002019      0.002403
     -4.60192     -1.84301      8.14090         0.004303     -0.003976     -0.007905
     -1.86659     -0.26432      8.19717         0.016007     -0.021131     -0.006063
     -1.86243     -0.31223     11.36273         0.011154     -0.017676     -0.002473
     -0.65550      5.02616      6.37157        -0.000357      0.009762     -0.008705
     -0.61646      1.96675      6.46839        -0.009406      0.015824     -0.001040
     -0.58090      1.97412      3.34784         0.002863      0.004069      0.010373
      0.72744     -1.94427      8.22788         0.008909      0.004633      0.003419
      0.75424     -1.94392     11.44083         0.000895     -0.001448      0.008037
      0.90037     -4.99911      8.31589         0.044117      0.011210      0.003117
      2.10429      0.25557      3.34654         0.037234      0.040120      0.002456
      4.93991      1.88187      6.46247         0.029254      0.000850      0.002320
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10795607 eV

  ML energy  without entropy=     -320.10795607  ML energy(sigma->0) =     -320.10795607

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.87359257 E(eV): -.32010796E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      503  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34038   -11.61869   -11.68372     1.55643    -0.72749    -0.05086
  in kB     -24.57374   -23.13664   -23.26613     3.09937    -1.44866    -0.10128
  external pressure =      -23.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.66 kB
  Total+kin.   -24.573     -23.136     -23.266       3.100      -1.449      -0.101
  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)
 -----------------------------------------------------------------------------------
      2.13501      0.25291      6.56836         0.014353      0.036310      0.022104
     -3.85503      2.52762      9.50877        -0.177793     -0.057489     -0.109640
      1.39714     -1.90951      4.83791        -0.015691      0.035417      0.008587
      0.36708     -1.84094      5.21108        -0.000769      0.016964      0.009763
      1.42091     -2.30210      3.82076        -0.016446      0.010057      0.001249
      2.01258     -2.51855      5.50538        -0.004836      0.000446     -0.004245
     -1.05247      5.10774      4.80800        -0.002328     -0.010165     -0.005165
     -4.20339     -3.38360      7.78264        -0.000377     -0.001689     -0.010815
     -3.33084     -0.87853      7.86675         0.000474      0.003207      0.005148
     -1.72705      0.09328      9.78903         0.023408     -0.022214     -0.002759
     -1.74583      1.33447      2.43258         0.007585     -0.009432      0.007294
     -1.69899      1.09727      7.33108         0.010433     -0.008152      0.001833
     -1.06227      1.91260      4.89540        -0.015447      0.017170      0.001451
     -0.77400      3.52435      6.96906        -0.007462      0.008102      0.003782
     -0.73354     -1.34934      7.77201        -0.000266     -0.019283     -0.016869
     -0.52734     -1.05330     11.91267        -0.000053     -0.010060      0.017888
     -4.68637      1.76336      9.68345        -0.128592     -0.151106      0.049214
      0.72899     -3.50061      7.72201         0.040800      0.005443      0.000411
      0.84691      5.56864      6.65449         0.005764     -0.009841     -0.010508
      0.76829      1.09765      3.11797         0.004923      0.003854      0.022724
      0.87664     -1.86164      9.83597        -0.015925      0.004030      0.003714
      0.87893      1.42855      6.64790         0.000720      0.015854     -0.016926
      1.50341     -4.92403      9.81246         0.026853     -0.002869      0.003633
      1.92744     -1.13497      7.55200        -0.001857      0.026182      0.016525
      1.97547     -0.54131      4.84285         0.043838      0.014679      0.004116
     -2.09191      1.03695     12.24049         0.002441     -0.007560     -0.006865
     -5.85155     -1.33231      7.23562         0.005550      0.000443     -0.007525
     -1.73328      5.98533      7.13516         0.018908      0.030800     -0.008257
      3.39516      1.19408      3.45812         0.012385      0.032209      0.006729
      3.70344      0.89733      6.58430         0.012118      0.008363      0.007276
      4.54026      3.38731      6.99006         0.012490     -0.002011      0.002418
     -4.60191     -1.84303      8.14087         0.004278     -0.003870     -0.007798
     -1.86655     -0.26438      8.19715         0.015946     -0.020955     -0.005988
     -1.86240     -0.31228     11.36272         0.011141     -0.017616     -0.002497
     -0.65550      5.02618      6.37155        -0.000361      0.009732     -0.008631
     -0.61649      1.96680      6.46839        -0.009300      0.015821     -0.000990
     -0.58089      1.97413      3.34787         0.002991      0.004077      0.010358
      0.72747     -1.94426      8.22789         0.008907      0.004741      0.003348
      0.75425     -1.94392     11.44086         0.000948     -0.001431      0.007994
      0.90050     -4.99908      8.31589         0.043928      0.011257      0.002944
      2.10440      0.25568      3.34654         0.037123      0.039787      0.002678
      4.94000      1.88187      6.46248         0.029201      0.000798      0.002293
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10861186 eV

  ML energy  without entropy=     -320.10861186  ML energy(sigma->0) =     -320.10861186

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.87565013 E(eV): -.32010861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      504  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34094   -11.62465   -11.68842     1.55748    -0.72784    -0.04938
  in kB     -24.57486   -23.14850   -23.27549     3.10145    -1.44936    -0.09833
  external pressure =      -23.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.67 kB
  Total+kin.   -24.575     -23.148     -23.275       3.102      -1.449      -0.098
  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)
 -----------------------------------------------------------------------------------
      2.13505      0.25302      6.56842         0.014252      0.036112      0.021768
     -3.85622      2.52723      9.50803        -0.177384     -0.057156     -0.109291
      1.39704     -1.90927      4.83797        -0.016033      0.035086      0.008426
      0.36707     -1.84048      5.21134        -0.000871      0.016864      0.009665
      1.42047     -2.30183      3.82080        -0.016461      0.009986      0.001211
      2.01245     -2.51853      5.50527        -0.004960      0.000378     -0.004247
     -1.05248      5.10769      4.80797        -0.002377     -0.010044     -0.005112
     -4.20339     -3.38361      7.78259        -0.000331     -0.001634     -0.010710
     -3.33084     -0.87851      7.86677         0.000431      0.003314      0.005210
     -1.72694      0.09316      9.78902         0.023323     -0.022023     -0.002737
     -1.74579      1.33442      2.43262         0.007669     -0.009379      0.007198
     -1.69894      1.09723      7.33109         0.010439     -0.008033      0.001921
     -1.06235      1.91268      4.89541        -0.015311      0.017088      0.001460
     -0.77404      3.52440      6.96908        -0.007537      0.008085      0.003787
     -0.73354     -1.34943      7.77192        -0.000314     -0.019225     -0.016791
     -0.52734     -1.05335     11.91276        -0.000034     -0.010021      0.017821
     -4.68702      1.76261      9.68369        -0.127582     -0.150858      0.049344
      0.72919     -3.50058      7.72201         0.040918      0.005505      0.000294
      0.84694      5.56859      6.65444         0.005771     -0.009842     -0.010514
      0.76831      1.09767      3.11809         0.004969      0.003822      0.022791
      0.87656     -1.86162      9.83599        -0.015955      0.003999      0.003681
      0.87894      1.42863      6.64782         0.000774      0.015855     -0.016868
      1.50354     -4.92405      9.81248         0.026655     -0.002899      0.003562
      1.92743     -1.13484      7.55209        -0.001860      0.026171      0.016454
      1.97570     -0.54123      4.84287         0.043446      0.014311      0.004098
     -2.09190      1.03691     12.24046         0.002389     -0.007495     -0.006941
     -5.85152     -1.33231      7.23558         0.005564      0.000484     -0.007530
     -1.73319      5.98548      7.13511         0.018869      0.030600     -0.008092
      3.39522      1.19424      3.45815         0.012285      0.032150      0.006602
      3.70350      0.89738      6.58433         0.012041      0.008362      0.007226
      4.54032      3.38730      6.99007         0.012594     -0.002004      0.002433
     -4.60189     -1.84304      8.14085         0.004253     -0.003764     -0.007691
     -1.86650     -0.26444      8.19713         0.015886     -0.020781     -0.005913
     -1.86237     -0.31233     11.36271         0.011128     -0.017557     -0.002522
     -0.65550      5.02621      6.37152        -0.000365      0.009702     -0.008557
     -0.61651      1.96684      6.46838        -0.009195      0.015817     -0.000941
     -0.58088      1.97414      3.34790         0.003117      0.004086      0.010342
      0.72749     -1.94425      8.22790         0.008903      0.004846      0.003277
      0.75425     -1.94393     11.44088         0.001001     -0.001413      0.007951
      0.90062     -4.99905      8.31590         0.043738      0.011302      0.002774
      2.10450      0.25580      3.34655         0.037012      0.039456      0.002896
      4.94008      1.88188      6.46248         0.029147      0.000747      0.002264
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10926477 eV

  ML energy  without entropy=     -320.10926477  ML energy(sigma->0) =     -320.10926477

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.87770586 E(eV): -.32010926E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      505  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34154   -11.63065   -11.69311     1.55850    -0.72818    -0.04791
  in kB     -24.57607   -23.16044   -23.28483     3.10349    -1.45005    -0.09540
  external pressure =      -23.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.67 kB
  Total+kin.   -24.576     -23.160     -23.285       3.104      -1.450      -0.095
  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)
 -----------------------------------------------------------------------------------
      2.13509      0.25312      6.56849         0.014151      0.035915      0.021437
     -3.85741      2.52685      9.50730        -0.176977     -0.056825     -0.108945
      1.39694     -1.90904      4.83802        -0.016371      0.034760      0.008266
      0.36705     -1.84003      5.21161        -0.000973      0.016766      0.009567
      1.42003     -2.30156      3.82083        -0.016474      0.009917      0.001173
      2.01233     -2.51852      5.50516        -0.005082      0.000311     -0.004248
     -1.05249      5.10764      4.80795        -0.002425     -0.009924     -0.005060
     -4.20339     -3.38362      7.78253        -0.000285     -0.001579     -0.010604
     -3.33084     -0.87850      7.86680         0.000389      0.003419      0.005271
     -1.72682      0.09305      9.78901         0.023240     -0.021834     -0.002716
     -1.74575      1.33437      2.43265         0.007752     -0.009325      0.007101
     -1.69888      1.09719      7.33110         0.010445     -0.007915      0.002007
     -1.06242      1.91277      4.89541        -0.015177      0.017007      0.001469
     -0.77408      3.52444      6.96910        -0.007609      0.008067      0.003792
     -0.73355     -1.34953      7.77184        -0.000360     -0.019167     -0.016714
     -0.52734     -1.05340     11.91285        -0.000016     -0.009982      0.017755
     -4.68767      1.76185      9.68394        -0.126575     -0.150611      0.049475
      0.72940     -3.50056      7.72202         0.041031      0.005566      0.000178
      0.84697      5.56854      6.65439         0.005779     -0.009843     -0.010521
      0.76834      1.09769      3.11820         0.005013      0.003790      0.022856
      0.87648     -1.86160      9.83601        -0.015983      0.003968      0.003647
      0.87894      1.42871      6.64773         0.000827      0.015856     -0.016812
      1.50368     -4.92406      9.81250         0.026458     -0.002928      0.003492
      1.92742     -1.13471      7.55217        -0.001864      0.026160      0.016384
      1.97592     -0.54116      4.84289         0.043056      0.013949      0.004079
     -2.09189      1.03687     12.24042         0.002337     -0.007431     -0.007015
     -5.85150     -1.33230      7.23554         0.005578      0.000525     -0.007535
     -1.73309      5.98564      7.13507         0.018828      0.030401     -0.007930
      3.39528      1.19440      3.45819         0.012185      0.032089      0.006480
      3.70357      0.89742      6.58437         0.011965      0.008360      0.007174
      4.54038      3.38729      6.99008         0.012695     -0.001997      0.002448
     -4.60188     -1.84305      8.14083         0.004228     -0.003659     -0.007585
     -1.86645     -0.26450      8.19711         0.015827     -0.020609     -0.005838
     -1.86234     -0.31238     11.36271         0.011115     -0.017498     -0.002545
     -0.65551      5.02624      6.37150        -0.000368      0.009672     -0.008485
     -0.61654      1.96689      6.46838        -0.009090      0.015812     -0.000893
     -0.58087      1.97415      3.34793         0.003240      0.004094      0.010326
      0.72752     -1.94423      8.22791         0.008899      0.004949      0.003208
      0.75425     -1.94393     11.44090         0.001053     -0.001396      0.007909
      0.90075     -4.99902      8.31591         0.043547      0.011346      0.002607
      2.10461      0.25591      3.34656         0.036899      0.039128      0.003109
      4.94016      1.88188      6.46249         0.029094      0.000697      0.002235
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.10991485 eV

  ML energy  without entropy=     -320.10991485  ML energy(sigma->0) =     -320.10991485

      MLFF:  cpu time      0.0099: real time      0.0164
     LOOP+:  cpu time      0.0099: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.87975979 E(eV): -.32010991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      506  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34219   -11.63668   -11.69780     1.55951    -0.72853    -0.04644
  in kB     -24.57736   -23.17246   -23.29416     3.10549    -1.45074    -0.09248
  external pressure =      -23.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.68 kB
  Total+kin.   -24.577     -23.172     -23.294       3.106      -1.451      -0.092
  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)
 -----------------------------------------------------------------------------------
      2.13514      0.25323      6.56855         0.014052      0.035720      0.021111
     -3.85859      2.52647      9.50657        -0.176570     -0.056496     -0.108603
      1.39683     -1.90880      4.83808        -0.016704      0.034439      0.008108
      0.36703     -1.83957      5.21187        -0.001073      0.016670      0.009469
      1.41959     -2.30129      3.82086        -0.016487      0.009848      0.001136
      2.01220     -2.51851      5.50504        -0.005204      0.000245     -0.004249
     -1.05251      5.10759      4.80792        -0.002473     -0.009804     -0.005008
     -4.20339     -3.38362      7.78248        -0.000239     -0.001525     -0.010498
     -3.33083     -0.87848      7.86682         0.000348      0.003523      0.005331
     -1.72670      0.09294      9.78899         0.023157     -0.021647     -0.002694
     -1.74571      1.33432      2.43269         0.007834     -0.009271      0.007005
     -1.69883      1.09715      7.33111         0.010451     -0.007799      0.002093
     -1.06250      1.91286      4.89542        -0.015046      0.016926      0.001478
     -0.77411      3.52448      6.96912        -0.007679      0.008050      0.003796
     -0.73355     -1.34963      7.77175        -0.000406     -0.019109     -0.016637
     -0.52734     -1.05345     11.91294         0.000002     -0.009942      0.017688
     -4.68831      1.76109      9.68419        -0.125571     -0.150364      0.049606
      0.72960     -3.50053      7.72202         0.041139      0.005625      0.000065
      0.84700      5.56849      6.65433         0.005786     -0.009844     -0.010527
      0.76836      1.09771      3.11831         0.005056      0.003759      0.022919
      0.87640     -1.86158      9.83603        -0.016010      0.003937      0.003615
      0.87894      1.42879      6.64765         0.000879      0.015857     -0.016756
      1.50381     -4.92408      9.81251         0.026264     -0.002957      0.003422
      1.92741     -1.13457      7.55225        -0.001868      0.026147      0.016315
      1.97613     -0.54109      4.84291         0.042669      0.013593      0.004060
     -2.09187      1.03684     12.24039         0.002284     -0.007369     -0.007087
     -5.85147     -1.33230      7.23551         0.005593      0.000565     -0.007539
     -1.73300      5.98579      7.13503         0.018788      0.030204     -0.007770
      3.39535      1.19457      3.45822         0.012086      0.032026      0.006360
      3.70363      0.89746      6.58441         0.011890      0.008357      0.007122
      4.54044      3.38728      6.99010         0.012795     -0.001990      0.002462
     -4.60187     -1.84306      8.14081         0.004204     -0.003554     -0.007480
     -1.86641     -0.26456      8.19710         0.015768     -0.020437     -0.005764
     -1.86231     -0.31243     11.36270         0.011101     -0.017439     -0.002568
     -0.65551      5.02627      6.37147        -0.000371      0.009641     -0.008414
     -0.61657      1.96693      6.46838        -0.008986      0.015806     -0.000847
     -0.58086      1.97416      3.34796         0.003361      0.004104      0.010311
      0.72754     -1.94422      8.22791         0.008893      0.005049      0.003140
      0.75425     -1.94394     11.44092         0.001105     -0.001379      0.007867
      0.90087     -4.99898      8.31592         0.043356      0.011387      0.002442
      2.10471      0.25602      3.34657         0.036785      0.038802      0.003317
      4.94025      1.88188      6.46249         0.029040      0.000648      0.002204
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11056210 eV

  ML energy  without entropy=     -320.11056210  ML energy(sigma->0) =     -320.11056210

      MLFF:  cpu time      0.0098: real time      0.0242
     LOOP+:  cpu time      0.0098: real time      0.0242

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.88181193 E(eV): -.32011056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      507  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34288   -11.64276   -11.70247     1.56049    -0.72886    -0.04498
  in kB     -24.57873   -23.18456   -23.30345     3.10744    -1.45141    -0.08958
  external pressure =      -23.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.69 kB
  Total+kin.   -24.578     -23.184     -23.303       3.108      -1.451      -0.089
  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)
 -----------------------------------------------------------------------------------
      2.13518      0.25334      6.56862         0.013954      0.035526      0.020788
     -3.85978      2.52608      9.50584        -0.176165     -0.056170     -0.108261
      1.39672     -1.90857      4.83814        -0.017033      0.034123      0.007952
      0.36700     -1.83912      5.21212        -0.001173      0.016574      0.009372
      1.41915     -2.30102      3.82090        -0.016498      0.009780      0.001100
      2.01206     -2.51850      5.50493        -0.005324      0.000182     -0.004248
     -1.05252      5.10754      4.80790        -0.002521     -0.009685     -0.004957
     -4.20339     -3.38363      7.78243        -0.000193     -0.001471     -0.010391
     -3.33083     -0.87846      7.86685         0.000307      0.003626      0.005390
     -1.72658      0.09283      9.78898         0.023075     -0.021461     -0.002673
     -1.74568      1.33428      2.43273         0.007915     -0.009218      0.006909
     -1.69878      1.09711      7.33112         0.010457     -0.007684      0.002176
     -1.06258      1.91294      4.89543        -0.014917      0.016845      0.001486
     -0.77415      3.52452      6.96914        -0.007747      0.008032      0.003799
     -0.73355     -1.34972      7.77167        -0.000452     -0.019051     -0.016560
     -0.52734     -1.05351     11.91303         0.000020     -0.009903      0.017621
     -4.68895      1.76033      9.68444        -0.124569     -0.150118      0.049737
      0.72981     -3.50050      7.72202         0.041242      0.005683     -0.000046
      0.84703      5.56844      6.65428         0.005793     -0.009845     -0.010533
      0.76839      1.09772      3.11843         0.005098      0.003728      0.022980
      0.87632     -1.86156      9.83605        -0.016035      0.003906      0.003582
      0.87895      1.42887      6.64756         0.000932      0.015858     -0.016702
      1.50395     -4.92409      9.81253         0.026073     -0.002984      0.003353
      1.92740     -1.13444      7.55234        -0.001872      0.026133      0.016247
      1.97635     -0.54101      4.84293         0.042284      0.013242      0.004041
     -2.09186      1.03680     12.24035         0.002231     -0.007308     -0.007158
     -5.85144     -1.33230      7.23547         0.005607      0.000604     -0.007544
     -1.73290      5.98594      7.13499         0.018746      0.030008     -0.007613
      3.39541      1.19473      3.45825         0.011988      0.031961      0.006244
      3.70369      0.89750      6.58444         0.011816      0.008354      0.007066
      4.54051      3.38727      6.99011         0.012893     -0.001982      0.002477
     -4.60186     -1.84307      8.14078         0.004180     -0.003449     -0.007375
     -1.86636     -0.26462      8.19708         0.015710     -0.020268     -0.005690
     -1.86228     -0.31248     11.36269         0.011088     -0.017381     -0.002591
     -0.65551      5.02630      6.37145        -0.000373      0.009610     -0.008344
     -0.61659      1.96698      6.46838        -0.008882      0.015798     -0.000803
     -0.58086      1.97417      3.34799         0.003479      0.004113      0.010296
      0.72757     -1.94420      8.22792         0.008887      0.005148      0.003073
      0.75426     -1.94394     11.44095         0.001156     -0.001363      0.007824
      0.90100     -4.99895      8.31593         0.043164      0.011426      0.002281
      2.10482      0.25614      3.34658         0.036669      0.038480      0.003521
      4.94033      1.88188      6.46250         0.028986      0.000600      0.002173
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11120656 eV

  ML energy  without entropy=     -320.11120656  ML energy(sigma->0) =     -320.11120656

      MLFF:  cpu time      0.0107: real time      0.0120
     LOOP+:  cpu time      0.0107: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.88386229 E(eV): -.32011121E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      508  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34361   -11.64887   -11.70714     1.56144    -0.72920    -0.04353
  in kB     -24.58019   -23.19673   -23.31276     3.10934    -1.45207    -0.08669
  external pressure =      -23.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.70 kB
  Total+kin.   -24.580     -23.197     -23.313       3.110      -1.452      -0.087
  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)
 -----------------------------------------------------------------------------------
      2.13522      0.25345      6.56868         0.013858      0.035333      0.020470
     -3.86097      2.52570      9.50511        -0.175761     -0.055846     -0.107925
      1.39661     -1.90833      4.83819        -0.017357      0.033812      0.007798
      0.36697     -1.83867      5.21238        -0.001271      0.016480      0.009275
      1.41871     -2.30076      3.82093        -0.016508      0.009713      0.001064
      2.01192     -2.51849      5.50481        -0.005443      0.000119     -0.004248
     -1.05253      5.10749      4.80787        -0.002569     -0.009566     -0.004907
     -4.20339     -3.38364      7.78237        -0.000147     -0.001417     -0.010284
     -3.33083     -0.87845      7.86688         0.000267      0.003727      0.005448
     -1.72647      0.09272      9.78896         0.022994     -0.021277     -0.002651
     -1.74564      1.33423      2.43276         0.007994     -0.009164      0.006813
     -1.69873      1.09707      7.33113         0.010464     -0.007571      0.002259
     -1.06265      1.91303      4.89544        -0.014791      0.016765      0.001494
     -0.77419      3.52456      6.96915        -0.007812      0.008014      0.003802
     -0.73355     -1.34982      7.77159        -0.000497     -0.018992     -0.016483
     -0.52734     -1.05356     11.91312         0.000039     -0.009864      0.017555
     -4.68958      1.75957      9.68469        -0.123570     -0.149871      0.049868
      0.73001     -3.50047      7.72202         0.041340      0.005740     -0.000154
      0.84706      5.56839      6.65423         0.005800     -0.009847     -0.010539
      0.76841      1.09774      3.11854         0.005138      0.003697      0.023039
      0.87624     -1.86154      9.83607        -0.016060      0.003876      0.003550
      0.87895      1.42895      6.64748         0.000984      0.015858     -0.016648
      1.50408     -4.92411      9.81255         0.025883     -0.003011      0.003284
      1.92739     -1.13431      7.55242        -0.001876      0.026119      0.016179
      1.97657     -0.54095      4.84295         0.041902      0.012897      0.004022
     -2.09185      1.03676     12.24032         0.002178     -0.007248     -0.007227
     -5.85141     -1.33230      7.23543         0.005620      0.000644     -0.007548
     -1.73281      5.98610      7.13495         0.018705      0.029813     -0.007459
      3.39547      1.19489      3.45829         0.011891      0.031895      0.006131
      3.70375      0.89754      6.58448         0.011744      0.008350      0.007011
      4.54057      3.38726      6.99012         0.012990     -0.001975      0.002491
     -4.60184     -1.84308      8.14076         0.004156     -0.003344     -0.007271
     -1.86632     -0.26468      8.19706         0.015652     -0.020099     -0.005617
     -1.86224     -0.31253     11.36269         0.011074     -0.017323     -0.002612
     -0.65551      5.02632      6.37143        -0.000374      0.009578     -0.008275
     -0.61662      1.96702      6.46837        -0.008778      0.015790     -0.000760
     -0.58085      1.97419      3.34802         0.003594      0.004123      0.010280
      0.72759     -1.94419      8.22793         0.008880      0.005244      0.003007
      0.75426     -1.94394     11.44097         0.001207     -0.001346      0.007783
      0.90112     -4.99892      8.31594         0.042972      0.011463      0.002122
      2.10493      0.25625      3.34658         0.036553      0.038160      0.003721
      4.94041      1.88188      6.46251         0.028933      0.000553      0.002141
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11184824 eV

  ML energy  without entropy=     -320.11184824  ML energy(sigma->0) =     -320.11184824

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.88591091 E(eV): -.32011185E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      509  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34438   -11.65503   -11.71180     1.56238    -0.72953    -0.04209
  in kB     -24.58173   -23.20899   -23.32205     3.11121    -1.45273    -0.08382
  external pressure =      -23.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.70 kB
  Total+kin.   -24.581     -23.209     -23.322       3.111      -1.453      -0.084
  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)
 -----------------------------------------------------------------------------------
      2.13526      0.25355      6.56874         0.013762      0.035141      0.020156
     -3.86216      2.52532      9.50438        -0.175359     -0.055525     -0.107591
      1.39650     -1.90810      4.83825        -0.017677      0.033505      0.007646
      0.36694     -1.83823      5.21263        -0.001368      0.016387      0.009178
      1.41826     -2.30049      3.82096        -0.016517      0.009647      0.001028
      2.01178     -2.51849      5.50470        -0.005560      0.000058     -0.004246
     -1.05254      5.10744      4.80785        -0.002616     -0.009447     -0.004857
     -4.20340     -3.38365      7.78232        -0.000101     -0.001363     -0.010177
     -3.33083     -0.87843      7.86690         0.000228      0.003828      0.005505
     -1.72635      0.09261      9.78895         0.022914     -0.021094     -0.002630
     -1.74560      1.33418      2.43280         0.008073     -0.009110      0.006718
     -1.69867      1.09703      7.33114         0.010471     -0.007460      0.002340
     -1.06273      1.91311      4.89544        -0.014668      0.016684      0.001502
     -0.77423      3.52460      6.96917        -0.007875      0.007995      0.003805
     -0.73355     -1.34992      7.77150        -0.000541     -0.018934     -0.016406
     -0.52734     -1.05361     11.91321         0.000057     -0.009824      0.017488
     -4.69022      1.75882      9.68494        -0.122573     -0.149625      0.050000
      0.73022     -3.50044      7.72202         0.041433      0.005794     -0.000261
      0.84709      5.56834      6.65417         0.005807     -0.009848     -0.010545
      0.76844      1.09776      3.11866         0.005177      0.003667      0.023096
      0.87616     -1.86152      9.83608        -0.016083      0.003845      0.003518
      0.87896      1.42903      6.64739         0.001037      0.015858     -0.016596
      1.50421     -4.92412      9.81257         0.025696     -0.003036      0.003216
      1.92738     -1.13418      7.55250        -0.001880      0.026103      0.016112
      1.97678     -0.54088      4.84297         0.041523      0.012558      0.004004
     -2.09184      1.03672     12.24028         0.002124     -0.007189     -0.007295
     -5.85138     -1.33229      7.23539         0.005634      0.000682     -0.007552
     -1.73272      5.98625      7.13491         0.018663      0.029620     -0.007307
      3.39553      1.19505      3.45832         0.011794      0.031826      0.006022
      3.70381      0.89759      6.58451         0.011672      0.008346      0.006956
      4.54064      3.38725      6.99013         0.013085     -0.001969      0.002504
     -4.60183     -1.84309      8.14074         0.004132     -0.003240     -0.007168
     -1.86627     -0.26474      8.19705         0.015594     -0.019932     -0.005544
     -1.86221     -0.31258     11.36268         0.011061     -0.017265     -0.002634
     -0.65551      5.02635      6.37140        -0.000375      0.009546     -0.008208
     -0.61664      1.96707      6.46837        -0.008675      0.015781     -0.000718
     -0.58084      1.97420      3.34804         0.003708      0.004133      0.010265
      0.72762     -1.94418      8.22794         0.008872      0.005338      0.002942
      0.75426     -1.94395     11.44099         0.001257     -0.001330      0.007741
      0.90125     -4.99889      8.31594         0.042779      0.011499      0.001966
      2.10503      0.25636      3.34659         0.036435      0.037843      0.003917
      4.94050      1.88189      6.46251         0.028879      0.000506      0.002109
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11248717 eV

  ML energy  without entropy=     -320.11248717  ML energy(sigma->0) =     -320.11248717

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.88795778 E(eV): -.32011249E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      510  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34520   -11.66121   -11.71646     1.56329    -0.72986    -0.04066
  in kB     -24.58335   -23.22131   -23.33132     3.11302    -1.45339    -0.08097
  external pressure =      -23.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.71 kB
  Total+kin.   -24.583     -23.221     -23.331       3.113      -1.453      -0.081
  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)
 -----------------------------------------------------------------------------------
      2.13530      0.25366      6.56881         0.013668      0.034951      0.019846
     -3.86334      2.52495      9.50365        -0.174957     -0.055206     -0.107260
      1.39638     -1.90788      4.83830        -0.017993      0.033203      0.007495
      0.36691     -1.83778      5.21288        -0.001465      0.016295      0.009082
      1.41782     -2.30023      3.82099        -0.016524      0.009581      0.000994
      2.01163     -2.51848      5.50458        -0.005676     -0.000002     -0.004244
     -1.05256      5.10739      4.80782        -0.002663     -0.009328     -0.004807
     -4.20340     -3.38366      7.78227        -0.000055     -0.001310     -0.010069
     -3.33083     -0.87841      7.86693         0.000190      0.003927      0.005561
     -1.72623      0.09250      9.78894         0.022834     -0.020913     -0.002609
     -1.74556      1.33414      2.43283         0.008151     -0.009055      0.006623
     -1.69862      1.09699      7.33115         0.010478     -0.007350      0.002420
     -1.06281      1.91320      4.89545        -0.014546      0.016605      0.001509
     -0.77427      3.52464      6.96919        -0.007935      0.007976      0.003807
     -0.73356     -1.35001      7.77142        -0.000584     -0.018876     -0.016330
     -0.52734     -1.05366     11.91330         0.000076     -0.009785      0.017422
     -4.69084      1.75806      9.68519        -0.121579     -0.149379      0.050132
      0.73043     -3.50042      7.72202         0.041521      0.005848     -0.000365
      0.84712      5.56829      6.65412         0.005814     -0.009849     -0.010551
      0.76846      1.09778      3.11878         0.005215      0.003637      0.023151
      0.87608     -1.86150      9.83610        -0.016104      0.003814      0.003487
      0.87896      1.42911      6.64731         0.001089      0.015858     -0.016544
      1.50434     -4.92414      9.81258         0.025511     -0.003061      0.003149
      1.92737     -1.13405      7.55258        -0.001884      0.026087      0.016046
      1.97700     -0.54081      4.84299         0.041146      0.012224      0.003985
     -2.09183      1.03669     12.24025         0.002070     -0.007131     -0.007361
     -5.85135     -1.33229      7.23535         0.005647      0.000721     -0.007556
     -1.73262      5.98640      7.13488         0.018621      0.029428     -0.007157
      3.39559      1.19521      3.45835         0.011698      0.031756      0.005916
      3.70387      0.89763      6.58455         0.011601      0.008341      0.006899
      4.54070      3.38724      6.99015         0.013178     -0.001962      0.002517
     -4.60182     -1.84310      8.14072         0.004109     -0.003137     -0.007066
     -1.86623     -0.26479      8.19703         0.015537     -0.019766     -0.005471
     -1.86218     -0.31263     11.36267         0.011047     -0.017207     -0.002654
     -0.65551      5.02638      6.37138        -0.000375      0.009514     -0.008141
     -0.61667      1.96711      6.46837        -0.008573      0.015771     -0.000678
     -0.58083      1.97421      3.34807         0.003818      0.004144      0.010250
      0.72764     -1.94416      8.22795         0.008863      0.005430      0.002879
      0.75427     -1.94395     11.44101         0.001307     -0.001314      0.007699
      0.90137     -4.99885      8.31595         0.042585      0.011532      0.001813
      2.10514      0.25647      3.34661         0.036316      0.037528      0.004108
      4.94058      1.88189      6.46252         0.028825      0.000461      0.002075
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11312337 eV

  ML energy  without entropy=     -320.11312337  ML energy(sigma->0) =     -320.11312337

      MLFF:  cpu time      0.0100: real time      0.0205
     LOOP+:  cpu time      0.0100: real time      0.0205

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.89000293 E(eV): -.32011312E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      511  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34605   -11.66744   -11.72110     1.56418    -0.73018    -0.03923
  in kB     -24.58505   -23.23371   -23.34057     3.11480    -1.45403    -0.07813
  external pressure =      -23.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.72 kB
  Total+kin.   -24.585     -23.234     -23.340       3.115      -1.454      -0.078
  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)
 -----------------------------------------------------------------------------------
      2.13535      0.25377      6.56887         0.013575      0.034763      0.019540
     -3.86453      2.52457      9.50292        -0.174557     -0.054889     -0.106932
      1.39626     -1.90765      4.83835        -0.018304      0.032906      0.007346
      0.36687     -1.83734      5.21313        -0.001560      0.016205      0.008987
      1.41737     -2.29997      3.82101        -0.016531      0.009516      0.000959
      2.01148     -2.51848      5.50447        -0.005791     -0.000060     -0.004242
     -1.05257      5.10734      4.80780        -0.002710     -0.009210     -0.004758
     -4.20340     -3.38366      7.78222        -0.000009     -0.001257     -0.009961
     -3.33083     -0.87839      7.86696         0.000152      0.004025      0.005616
     -1.72612      0.09240      9.78892         0.022755     -0.020734     -0.002587
     -1.74551      1.33409      2.43287         0.008228     -0.009001      0.006528
     -1.69857      1.09695      7.33116         0.010486     -0.007241      0.002498
     -1.06288      1.91328      4.89546        -0.014428      0.016525      0.001516
     -0.77431      3.52468      6.96921        -0.007994      0.007957      0.003809
     -0.73356     -1.35011      7.77133        -0.000627     -0.018818     -0.016254
     -0.52734     -1.05371     11.91339         0.000094     -0.009745      0.017356
     -4.69147      1.75729      9.68544        -0.120588     -0.149134      0.050265
      0.73064     -3.50039      7.72202         0.041604      0.005900     -0.000467
      0.84715      5.56824      6.65407         0.005822     -0.009851     -0.010557
      0.76849      1.09780      3.11889         0.005252      0.003608      0.023204
      0.87600     -1.86148      9.83612        -0.016125      0.003783      0.003455
      0.87897      1.42919      6.64723         0.001140      0.015858     -0.016494
      1.50447     -4.92415      9.81260         0.025328     -0.003085      0.003081
      1.92737     -1.13391      7.55266        -0.001889      0.026070      0.015980
      1.97721     -0.54075      4.84301         0.040771      0.011895      0.003966
     -2.09182      1.03665     12.24021         0.002016     -0.007074     -0.007425
     -5.85133     -1.33229      7.23532         0.005661      0.000759     -0.007560
     -1.73253      5.98655      7.13484         0.018579      0.029238     -0.007010
      3.39565      1.19537      3.45838         0.011603      0.031684      0.005813
      3.70393      0.89767      6.58459         0.011532      0.008335      0.006841
      4.54077      3.38723      6.99016         0.013269     -0.001955      0.002530
     -4.60181     -1.84311      8.14070         0.004086     -0.003033     -0.006965
     -1.86618     -0.26485      8.19701         0.015481     -0.019602     -0.005398
     -1.86215     -0.31268     11.36266         0.011033     -0.017150     -0.002675
     -0.65551      5.02641      6.37135        -0.000375      0.009482     -0.008076
     -0.61669      1.96716      6.46837        -0.008471      0.015760     -0.000639
     -0.58082      1.97422      3.34810         0.003927      0.004155      0.010235
      0.72767     -1.94415      8.22796         0.008853      0.005519      0.002816
      0.75427     -1.94396     11.44104         0.001357     -0.001299      0.007658
      0.90150     -4.99882      8.31595         0.042391      0.011564      0.001662
      2.10524      0.25658      3.34662         0.036196      0.037216      0.004296
      4.94066      1.88189      6.46253         0.028771      0.000416      0.002041
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11375687 eV

  ML energy  without entropy=     -320.11375687  ML energy(sigma->0) =     -320.11375687

      MLFF:  cpu time      0.0110: real time      0.0121
     LOOP+:  cpu time      0.0110: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.89204637 E(eV): -.32011376E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      512  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34695   -11.67370   -11.72574     1.56505    -0.73050    -0.03781
  in kB     -24.58684   -23.24618   -23.34980     3.11653    -1.45467    -0.07530
  external pressure =      -23.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.73 kB
  Total+kin.   -24.586     -23.246     -23.350       3.117      -1.455      -0.075
  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)
 -----------------------------------------------------------------------------------
      2.13539      0.25387      6.56893         0.013483      0.034575      0.019239
     -3.86572      2.52419      9.50219        -0.174158     -0.054575     -0.106607
      1.39614     -1.90742      4.83840        -0.018611      0.032613      0.007199
      0.36683     -1.83689      5.21338        -0.001654      0.016115      0.008892
      1.41692     -2.29971      3.82104        -0.016536      0.009451      0.000926
      2.01133     -2.51848      5.50435        -0.005905     -0.000117     -0.004239
     -1.05258      5.10729      4.80777        -0.002757     -0.009093     -0.004710
     -4.20340     -3.38367      7.78216         0.000036     -0.001204     -0.009853
     -3.33082     -0.87837      7.86699         0.000115      0.004121      0.005671
     -1.72600      0.09229      9.78891         0.022677     -0.020556     -0.002566
     -1.74547      1.33404      2.43290         0.008303     -0.008947      0.006433
     -1.69851      1.09692      7.33117         0.010494     -0.007134      0.002575
     -1.06295      1.91337      4.89547        -0.014311      0.016446      0.001523
     -0.77435      3.52472      6.96923        -0.008050      0.007938      0.003810
     -0.73356     -1.35021      7.77125        -0.000670     -0.018760     -0.016177
     -0.52734     -1.05376     11.91348         0.000113     -0.009705      0.017289
     -4.69209      1.75653      9.68570        -0.119600     -0.148888      0.050397
      0.73085     -3.50036      7.72202         0.041683      0.005950     -0.000567
      0.84718      5.56819      6.65401         0.005829     -0.009852     -0.010563
      0.76852      1.09782      3.11901         0.005287      0.003579      0.023255
      0.87592     -1.86146      9.83614        -0.016144      0.003752      0.003425
      0.87897      1.42927      6.64714         0.001192      0.015857     -0.016444
      1.50460     -4.92417      9.81261         0.025148     -0.003108      0.003015
      1.92736     -1.13378      7.55275        -0.001893      0.026051      0.015915
      1.97742     -0.54068      4.84303         0.040399      0.011572      0.003948
     -2.09181      1.03661     12.24017         0.001961     -0.007018     -0.007488
     -5.85130     -1.33228      7.23528         0.005674      0.000796     -0.007564
     -1.73243      5.98670      7.13480         0.018536      0.029049     -0.006865
      3.39571      1.19554      3.45841         0.011508      0.031610      0.005713
      3.70398      0.89771      6.58462         0.011463      0.008329      0.006783
      4.54083      3.38722      6.99017         0.013359     -0.001948      0.002543
     -4.60180     -1.84312      8.14068         0.004063     -0.002930     -0.006864
     -1.86614     -0.26491      8.19700         0.015425     -0.019439     -0.005326
     -1.86212     -0.31273     11.36266         0.011019     -0.017093     -0.002695
     -0.65551      5.02643      6.37133        -0.000374      0.009449     -0.008012
     -0.61672      1.96720      6.46836        -0.008370      0.015748     -0.000601
     -0.58080      1.97423      3.34813         0.004033      0.004166      0.010220
      0.72770     -1.94413      8.22797         0.008843      0.005607      0.002755
      0.75428     -1.94396     11.44106         0.001406     -0.001283      0.007617
      0.90162     -4.99879      8.31596         0.042197      0.011594      0.001514
      2.10535      0.25669      3.34663         0.036075      0.036907      0.004479
      4.94075      1.88189      6.46253         0.028717      0.000372      0.002006
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11438768 eV

  ML energy  without entropy=     -320.11438768  ML energy(sigma->0) =     -320.11438768

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.89408811 E(eV): -.32011439E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      513  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34789   -11.68000   -11.73037     1.56590    -0.73082    -0.03640
  in kB     -24.58870   -23.25872   -23.35902     3.11822    -1.45530    -0.07249
  external pressure =      -23.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.74 kB
  Total+kin.   -24.588     -23.259     -23.359       3.118      -1.455      -0.072
  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)
 -----------------------------------------------------------------------------------
      2.13543      0.25398      6.56899         0.013392      0.034389      0.018941
     -3.86691      2.52382      9.50146        -0.173760     -0.054262     -0.106284
      1.39602     -1.90720      4.83845        -0.018915      0.032325      0.007054
      0.36679     -1.83645      5.21363        -0.001748      0.016027      0.008797
      1.41647     -2.29945      3.82107        -0.016541      0.009388      0.000892
      2.01117     -2.51848      5.50424        -0.006018     -0.000172     -0.004235
     -1.05260      5.10725      4.80775        -0.002803     -0.008976     -0.004662
     -4.20340     -3.38368      7.78211         0.000082     -0.001151     -0.009745
     -3.33082     -0.87835      7.86701         0.000078      0.004217      0.005724
     -1.72588      0.09218      9.78890         0.022600     -0.020380     -0.002545
     -1.74543      1.33400      2.43293         0.008378     -0.008892      0.006339
     -1.69846      1.09688      7.33119         0.010502     -0.007029      0.002651
     -1.06303      1.91345      4.89547        -0.014197      0.016366      0.001530
     -0.77439      3.52476      6.96925        -0.008105      0.007919      0.003810
     -0.73356     -1.35030      7.77117        -0.000712     -0.018702     -0.016102
     -0.52734     -1.05381     11.91356         0.000132     -0.009666      0.017223
     -4.69271      1.75577      9.68596        -0.118614     -0.148643      0.050530
      0.73107     -3.50033      7.72201         0.041757      0.005999     -0.000665
      0.84721      5.56814      6.65396         0.005836     -0.009854     -0.010569
      0.76854      1.09784      3.11913         0.005321      0.003550      0.023304
      0.87583     -1.86144      9.83616        -0.016162      0.003721      0.003394
      0.87898      1.42935      6.64706         0.001243      0.015856     -0.016396
      1.50473     -4.92418      9.81263         0.024969     -0.003130      0.002948
      1.92735     -1.13365      7.55283        -0.001898      0.026032      0.015850
      1.97763     -0.54062      4.84305         0.040029      0.011254      0.003929
     -2.09180      1.03658     12.24013         0.001906     -0.006964     -0.007549
     -5.85127     -1.33228      7.23524         0.005687      0.000834     -0.007568
     -1.73234      5.98685      7.13477         0.018493      0.028861     -0.006723
      3.39577      1.19570      3.45844         0.011414      0.031535      0.005616
      3.70404      0.89776      6.58466         0.011395      0.008322      0.006723
      4.54090      3.38721      6.99018         0.013447     -0.001942      0.002555
     -4.60178     -1.84313      8.14066         0.004040     -0.002827     -0.006764
     -1.86609     -0.26497      8.19698         0.015370     -0.019277     -0.005255
     -1.86208     -0.31278     11.36265         0.011005     -0.017036     -0.002714
     -0.65551      5.02646      6.37131        -0.000373      0.009416     -0.007949
     -0.61674      1.96725      6.46836        -0.008270      0.015736     -0.000565
     -0.58079      1.97425      3.34816         0.004136      0.004177      0.010205
      0.72772     -1.94411      8.22798         0.008831      0.005693      0.002695
      0.75428     -1.94396     11.44108         0.001454     -0.001268      0.007577
      0.90174     -4.99875      8.31596         0.042002      0.011622      0.001369
      2.10545      0.25680      3.34664         0.035952      0.036601      0.004659
      4.94083      1.88189      6.46254         0.028663      0.000329      0.001970
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11501584 eV

  ML energy  without entropy=     -320.11501584  ML energy(sigma->0) =     -320.11501584

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.89612818 E(eV): -.32011502E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      514  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34886   -11.68633   -11.73499     1.56672    -0.73113    -0.03500
  in kB     -24.59064   -23.27132   -23.36822     3.11986    -1.45592    -0.06970
  external pressure =      -23.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.74 kB
  Total+kin.   -24.590     -23.271     -23.368       3.120      -1.456      -0.070
  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)
 -----------------------------------------------------------------------------------
      2.13547      0.25408      6.56905         0.013303      0.034204      0.018647
     -3.86809      2.52345      9.50074        -0.173364     -0.053953     -0.105965
      1.39589     -1.90697      4.83850        -0.019214      0.032041      0.006911
      0.36675     -1.83601      5.21387        -0.001840      0.015940      0.008702
      1.41602     -2.29919      3.82109        -0.016544      0.009325      0.000860
      2.01101     -2.51848      5.50412        -0.006129     -0.000227     -0.004231
     -1.05261      5.10720      4.80772        -0.002850     -0.008859     -0.004614
     -4.20340     -3.38368      7.78206         0.000127     -0.001099     -0.009636
     -3.33082     -0.87833      7.86704         0.000042      0.004311      0.005776
     -1.72577      0.09208      9.78888         0.022523     -0.020206     -0.002523
     -1.74539      1.33395      2.43297         0.008452     -0.008837      0.006245
     -1.69841      1.09684      7.33120         0.010510     -0.006924      0.002726
     -1.06310      1.91354      4.89548        -0.014086      0.016288      0.001536
     -0.77443      3.52480      6.96927        -0.008157      0.007899      0.003811
     -0.73357     -1.35040      7.77109        -0.000753     -0.018644     -0.016026
     -0.52734     -1.05385     11.91365         0.000151     -0.009626      0.017158
     -4.69332      1.75501      9.68621        -0.117631     -0.148398      0.050664
      0.73128     -3.50030      7.72201         0.041826      0.006047     -0.000760
      0.84724      5.56809      6.65391         0.005843     -0.009856     -0.010575
      0.76857      1.09786      3.11925         0.005353      0.003523      0.023351
      0.87575     -1.86143      9.83617        -0.016178      0.003690      0.003364
      0.87898      1.42943      6.64697         0.001294      0.015855     -0.016348
      1.50486     -4.92420      9.81265         0.024793     -0.003152      0.002882
      1.92734     -1.13351      7.55291        -0.001903      0.026013      0.015786
      1.97783     -0.54056      4.84307         0.039661      0.010941      0.003910
     -2.09179      1.03654     12.24010         0.001850     -0.006910     -0.007609
     -5.85124     -1.33228      7.23520         0.005700      0.000870     -0.007572
     -1.73224      5.98700      7.13473         0.018450      0.028675     -0.006582
      3.39583      1.19586      3.45847         0.011321      0.031458      0.005522
      3.70410      0.89780      6.58469         0.011328      0.008315      0.006663
      4.54097      3.38720      6.99020         0.013533     -0.001935      0.002567
     -4.60177     -1.84314      8.14064         0.004018     -0.002725     -0.006665
     -1.86605     -0.26502      8.19697         0.015315     -0.019116     -0.005184
     -1.86205     -0.31283     11.36264         0.010991     -0.016979     -0.002733
     -0.65551      5.02649      6.37128        -0.000372      0.009383     -0.007887
     -0.61677      1.96730      6.46836        -0.008170      0.015722     -0.000530
     -0.58078      1.97426      3.34819         0.004238      0.004189      0.010191
      0.72775     -1.94410      8.22798         0.008819      0.005776      0.002636
      0.75428     -1.94397     11.44110         0.001503     -0.001253      0.007536
      0.90187     -4.99872      8.31597         0.041807      0.011649      0.001226
      2.10556      0.25691      3.34665         0.035829      0.036297      0.004835
      4.94091      1.88189      6.46254         0.028609      0.000287      0.001934
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11564135 eV

  ML energy  without entropy=     -320.11564135  ML energy(sigma->0) =     -320.11564135

      MLFF:  cpu time      0.0100: real time      0.0174
     LOOP+:  cpu time      0.0100: real time      0.0174

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.89816659 E(eV): -.32011564E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      515  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.34988   -11.69270   -11.73960     1.56753    -0.73144    -0.03361
  in kB     -24.59266   -23.28400   -23.37740     3.12146    -1.45654    -0.06692
  external pressure =      -23.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.75 kB
  Total+kin.   -24.592     -23.284     -23.377       3.122      -1.457      -0.067
  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)
 -----------------------------------------------------------------------------------
      2.13551      0.25419      6.56910         0.013215      0.034021      0.018357
     -3.86928      2.52308      9.50001        -0.172969     -0.053645     -0.105648
      1.39576     -1.90675      4.83855        -0.019509      0.031761      0.006769
      0.36670     -1.83557      5.21411        -0.001932      0.015853      0.008608
      1.41557     -2.29893      3.82112        -0.016547      0.009262      0.000827
      2.01085     -2.51849      5.50401        -0.006240     -0.000280     -0.004226
     -1.05262      5.10715      4.80770        -0.002896     -0.008742     -0.004567
     -4.20340     -3.38369      7.78201         0.000172     -0.001046     -0.009527
     -3.33082     -0.87831      7.86707         0.000007      0.004404      0.005828
     -1.72565      0.09197      9.78887         0.022447     -0.020033     -0.002502
     -1.74535      1.33391      2.43300         0.008524     -0.008783      0.006151
     -1.69835      1.09681      7.33121         0.010518     -0.006822      0.002800
     -1.06318      1.91362      4.89549        -0.013976      0.016209      0.001542
     -0.77447      3.52484      6.96929        -0.008207      0.007879      0.003810
     -0.73357     -1.35049      7.77100        -0.000793     -0.018585     -0.015950
     -0.52734     -1.05390     11.91374         0.000169     -0.009586      0.017092
     -4.69393      1.75425      9.68647        -0.116650     -0.148153      0.050797
      0.73149     -3.50027      7.72201         0.041891      0.006093     -0.000854
      0.84727      5.56804      6.65385         0.005850     -0.009857     -0.010581
      0.76860      1.09787      3.11937         0.005385      0.003495      0.023396
      0.87567     -1.86141      9.83619        -0.016194      0.003660      0.003335
      0.87899      1.42951      6.64689         0.001345      0.015854     -0.016301
      1.50499     -4.92422      9.81266         0.024619     -0.003173      0.002817
      1.92733     -1.13338      7.55299        -0.001908      0.025992      0.015723
      1.97804     -0.54050      4.84309         0.039296      0.010633      0.003892
     -2.09178      1.03651     12.24006         0.001795     -0.006857     -0.007668
     -5.85121     -1.33227      7.23516         0.005712      0.000907     -0.007575
     -1.73215      5.98715      7.13469         0.018407      0.028490     -0.006445
      3.39589      1.19602      3.45850         0.011229      0.031379      0.005431
      3.70416      0.89784      6.58473         0.011262      0.008307      0.006602
      4.54104      3.38719      6.99021         0.013618     -0.001928      0.002579
     -4.60176     -1.84314      8.14062         0.003996     -0.002623     -0.006566
     -1.86600     -0.26508      8.19695         0.015260     -0.018957     -0.005113
     -1.86202     -0.31288     11.36263         0.010977     -0.016923     -0.002751
     -0.65552      5.02652      6.37126        -0.000370      0.009350     -0.007826
     -0.61679      1.96734      6.46836        -0.008070      0.015708     -0.000496
     -0.58077      1.97427      3.34822         0.004337      0.004201      0.010176
      0.72777     -1.94408      8.22799         0.008806      0.005858      0.002577
      0.75429     -1.94397     11.44113         0.001550     -0.001238      0.007496
      0.90199     -4.99868      8.31597         0.041611      0.011673      0.001086
      2.10566      0.25701      3.34667         0.035705      0.035996      0.005007
      4.94100      1.88189      6.46255         0.028554      0.000246      0.001897
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11626425 eV

  ML energy  without entropy=     -320.11626425  ML energy(sigma->0) =     -320.11626425

      MLFF:  cpu time      0.0103: real time      0.0137
     LOOP+:  cpu time      0.0103: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.90020334 E(eV): -.32011626E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      516  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.35093   -11.69910   -11.74420     1.56831    -0.73174    -0.03222
  in kB     -24.59476   -23.29675   -23.38656     3.12302    -1.45714    -0.06416
  external pressure =      -23.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.76 kB
  Total+kin.   -24.594     -23.297     -23.386       3.123      -1.457      -0.064
  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)
 -----------------------------------------------------------------------------------
      2.13555      0.25429      6.56916         0.013128      0.033838      0.018071
     -3.87047      2.52271      9.49928        -0.172575     -0.053340     -0.105333
      1.39563     -1.90653      4.83860        -0.019800      0.031486      0.006629
      0.36665     -1.83513      5.21435        -0.002022      0.015769      0.008515
      1.41512     -2.29867      3.82114        -0.016548      0.009200      0.000796
      2.01068     -2.51849      5.50389        -0.006349     -0.000331     -0.004220
     -1.05264      5.10711      4.80767        -0.002941     -0.008626     -0.004521
     -4.20340     -3.38369      7.78196         0.000218     -0.000995     -0.009418
     -3.33082     -0.87829      7.86710        -0.000027      0.004496      0.005878
     -1.72554      0.09187      9.78886         0.022372     -0.019861     -0.002481
     -1.74530      1.33386      2.43303         0.008596     -0.008728      0.006058
     -1.69830      1.09677      7.33123         0.010527     -0.006720      0.002872
     -1.06325      1.91370      4.89550        -0.013869      0.016130      0.001548
     -0.77451      3.52488      6.96931        -0.008255      0.007859      0.003810
     -0.73357     -1.35059      7.77092        -0.000833     -0.018527     -0.015875
     -0.52733     -1.05395     11.91383         0.000188     -0.009546      0.017027
     -4.69454      1.75348      9.68673        -0.115673     -0.147909      0.050930
      0.73171     -3.50023      7.72200         0.041951      0.006138     -0.000946
      0.84730      5.56799      6.65380         0.005857     -0.009859     -0.010586
      0.76862      1.09789      3.11949         0.005415      0.003468      0.023440
      0.87558     -1.86139      9.83621        -0.016208      0.003629      0.003305
      0.87900      1.42959      6.64680         0.001395      0.015852     -0.016255
      1.50512     -4.92423      9.81268         0.024447     -0.003192      0.002752
      1.92732     -1.13325      7.55307        -0.001913      0.025970      0.015660
      1.97824     -0.54045      4.84311         0.038934      0.010330      0.003873
     -2.09177      1.03647     12.24002         0.001739     -0.006805     -0.007725
     -5.85118     -1.33227      7.23512         0.005725      0.000943     -0.007579
     -1.73205      5.98730      7.13466         0.018363      0.028306     -0.006309
      3.39595      1.19618      3.45853         0.011137      0.031300      0.005343
      3.70422      0.89788      6.58476         0.011197      0.008298      0.006540
      4.54111      3.38718      6.99022         0.013701     -0.001922      0.002590
     -4.60175     -1.84315      8.14060         0.003974     -0.002521     -0.006468
     -1.86596     -0.26514      8.19694         0.015206     -0.018799     -0.005042
     -1.86199     -0.31293     11.36262         0.010962     -0.016867     -0.002769
     -0.65552      5.02654      6.37124        -0.000367      0.009317     -0.007765
     -0.61682      1.96739      6.46836        -0.007971      0.015693     -0.000463
     -0.58076      1.97428      3.34825         0.004434      0.004213      0.010161
      0.72780     -1.94406      8.22800         0.008792      0.005937      0.002520
      0.75429     -1.94397     11.44115         0.001598     -0.001223      0.007457
      0.90211     -4.99865      8.31598         0.041415      0.011697      0.000948
      2.10577      0.25712      3.34668         0.035580      0.035697      0.005175
      4.94108      1.88190      6.46256         0.028500      0.000205      0.001859
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11688455 eV

  ML energy  without entropy=     -320.11688455  ML energy(sigma->0) =     -320.11688455

      MLFF:  cpu time      0.0138: real time      0.0153
     LOOP+:  cpu time      0.0138: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.90223846 E(eV): -.32011688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      517  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.35202   -11.70553   -11.74879     1.56907    -0.73204    -0.03084
  in kB     -24.59694   -23.30956   -23.39570     3.12454    -1.45774    -0.06141
  external pressure =      -23.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.77 kB
  Total+kin.   -24.597     -23.309     -23.396       3.125      -1.458      -0.061
  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)
 -----------------------------------------------------------------------------------
      2.13559      0.25440      6.56922         0.013042      0.033657      0.017788
     -3.87166      2.52234      9.49856        -0.172183     -0.053038     -0.105022
      1.39550     -1.90631      4.83864        -0.020087      0.031214      0.006491
      0.36660     -1.83470      5.21459        -0.002112      0.015685      0.008422
      1.41466     -2.29842      3.82117        -0.016548      0.009139      0.000765
      2.01051     -2.51850      5.50378        -0.006457     -0.000382     -0.004214
     -1.05265      5.10706      4.80765        -0.002987     -0.008511     -0.004475
     -4.20340     -3.38370      7.78191         0.000263     -0.000943     -0.009309
     -3.33082     -0.87826      7.86713        -0.000061      0.004587      0.005928
     -1.72542      0.09177      9.78885         0.022297     -0.019691     -0.002460
     -1.74526      1.33382      2.43306         0.008666     -0.008673      0.005965
     -1.69825      1.09673      7.33124         0.010536     -0.006620      0.002943
     -1.06332      1.91379      4.89550        -0.013764      0.016052      0.001554
     -0.77456      3.52492      6.96933        -0.008302      0.007839      0.003808
     -0.73358     -1.35069      7.77084        -0.000873     -0.018469     -0.015800
     -0.52733     -1.05400     11.91392         0.000207     -0.009506      0.016961
     -4.69514      1.75272      9.68699        -0.114698     -0.147665      0.051064
      0.73192     -3.50020      7.72200         0.042007      0.006182     -0.001036
      0.84733      5.56794      6.65374         0.005865     -0.009861     -0.010592
      0.76865      1.09791      3.11961         0.005444      0.003441      0.023481
      0.87550     -1.86137      9.83623        -0.016221      0.003598      0.003277
      0.87900      1.42967      6.64672         0.001445      0.015851     -0.016210
      1.50525     -4.92425      9.81269         0.024277     -0.003211      0.002688
      1.92731     -1.13311      7.55315        -0.001918      0.025948      0.015598
      1.97845     -0.54039      4.84313         0.038573      0.010032      0.003855
     -2.09176      1.03643     12.23998         0.001683     -0.006754     -0.007781
     -5.85115     -1.33226      7.23508         0.005737      0.000978     -0.007582
     -1.73196      5.98744      7.13463         0.018319      0.028124     -0.006175
      3.39600      1.19634      3.45856         0.011046      0.031218      0.005257
      3.70428      0.89793      6.58479         0.011133      0.008289      0.006478
      4.54118      3.38717      6.99024         0.013782     -0.001915      0.002601
     -4.60174     -1.84316      8.14058         0.003953     -0.002420     -0.006371
     -1.86591     -0.26519      8.19692         0.015153     -0.018643     -0.004972
     -1.86196     -0.31298     11.36262         0.010948     -0.016812     -0.002786
     -0.65552      5.02657      6.37121        -0.000364      0.009283     -0.007706
     -0.61684      1.96743      6.46836        -0.007873      0.015677     -0.000432
     -0.58074      1.97429      3.34828         0.004529      0.004226      0.010147
      0.72782     -1.94405      8.22801         0.008778      0.006014      0.002464
      0.75430     -1.94398     11.44117         0.001645     -0.001208      0.007417
      0.90224     -4.99862      8.31598         0.041219      0.011718      0.000812
      2.10587      0.25722      3.34670         0.035453      0.035402      0.005340
      4.94117      1.88190      6.46256         0.028446      0.000166      0.001821
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11750228 eV

  ML energy  without entropy=     -320.11750228  ML energy(sigma->0) =     -320.11750228

      MLFF:  cpu time      0.0154: real time      0.0157
     LOOP+:  cpu time      0.0155: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.90427196 E(eV): -.32011750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      518  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.35315   -11.71199   -11.75337     1.56981    -0.73234    -0.02947
  in kB     -24.59919   -23.32243   -23.40482     3.12601    -1.45833    -0.05868
  external pressure =      -23.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.78 kB
  Total+kin.   -24.599     -23.322     -23.405       3.126      -1.458      -0.059
  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)
 -----------------------------------------------------------------------------------
      2.13563      0.25450      6.56927         0.012957      0.033477      0.017509
     -3.87285      2.52197      9.49783        -0.171791     -0.052737     -0.104713
      1.39536     -1.90610      4.83869        -0.020370      0.030947      0.006354
      0.36655     -1.83426      5.21482        -0.002200      0.015602      0.008329
      1.41421     -2.29816      3.82119        -0.016548      0.009079      0.000734
      2.01034     -2.51851      5.50366        -0.006563     -0.000431     -0.004207
     -1.05267      5.10702      4.80763        -0.003032     -0.008396     -0.004429
     -4.20340     -3.38370      7.78186         0.000307     -0.000892     -0.009199
     -3.33082     -0.87824      7.86716        -0.000094      0.004677      0.005977
     -1.72530      0.09166      9.78883         0.022223     -0.019523     -0.002439
     -1.74522      1.33377      2.43309         0.008736     -0.008618      0.005872
     -1.69819      1.09670      7.33126         0.010544     -0.006521      0.003013
     -1.06339      1.91387      4.89551        -0.013661      0.015974      0.001559
     -0.77460      3.52496      6.96935        -0.008346      0.007819      0.003807
     -0.73358     -1.35078      7.77076        -0.000912     -0.018411     -0.015725
     -0.52733     -1.05405     11.91401         0.000226     -0.009467      0.016896
     -4.69574      1.75196      9.68726        -0.113725     -0.147420      0.051198
      0.73214     -3.50017      7.72200         0.042059      0.006225     -0.001124
      0.84736      5.56789      6.65369         0.005872     -0.009863     -0.010597
      0.76868      1.09793      3.11973         0.005472      0.003415      0.023520
      0.87542     -1.86135      9.83624        -0.016233      0.003567      0.003248
      0.87901      1.42976      6.64664         0.001495      0.015849     -0.016166
      1.50537     -4.92426      9.81271         0.024109     -0.003230      0.002624
      1.92730     -1.13298      7.55323        -0.001923      0.025925      0.015536
      1.97865     -0.54034      4.84315         0.038216      0.009739      0.003836
     -2.09175      1.03640     12.23994         0.001626     -0.006704     -0.007835
     -5.85112     -1.33226      7.23504         0.005750      0.001013     -0.007585
     -1.73186      5.98759      7.13459         0.018275      0.027943     -0.006044
      3.39606      1.19651      3.45858         0.010956      0.031135      0.005175
      3.70434      0.89797      6.58483         0.011070      0.008280      0.006415
      4.54125      3.38716      6.99025         0.013862     -0.001909      0.002612
     -4.60173     -1.84317      8.14056         0.003932     -0.002319     -0.006275
     -1.86587     -0.26525      8.19691         0.015100     -0.018487     -0.004903
     -1.86192     -0.31303     11.36261         0.010933     -0.016756     -0.002803
     -0.65552      5.02660      6.37119        -0.000361      0.009250     -0.007648
     -0.61686      1.96748      6.46835        -0.007775      0.015661     -0.000402
     -0.58073      1.97431      3.34831         0.004621      0.004239      0.010132
      0.72785     -1.94403      8.22802         0.008763      0.006090      0.002409
      0.75430     -1.94398     11.44119         0.001691     -0.001194      0.007378
      0.90236     -4.99858      8.31598         0.041022      0.011738      0.000680
      2.10598      0.25733      3.34671         0.035326      0.035108      0.005501
      4.94125      1.88190      6.46257         0.028391      0.000127      0.001782
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11811745 eV

  ML energy  without entropy=     -320.11811745  ML energy(sigma->0) =     -320.11811745

      MLFF:  cpu time      0.0099: real time      0.0207
     LOOP+:  cpu time      0.0099: real time      0.0207

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.90630385 E(eV): -.32011812E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      519  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.35432   -11.71849   -11.75794     1.57053    -0.73263    -0.02810
  in kB     -24.60151   -23.33537   -23.41392     3.12745    -1.45892    -0.05596
  external pressure =      -23.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.78 kB
  Total+kin.   -24.601     -23.335     -23.414       3.128      -1.459      -0.056
  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)
 -----------------------------------------------------------------------------------
      2.13567      0.25460      6.56933         0.012873      0.033299      0.017234
     -3.87403      2.52160      9.49711        -0.171401     -0.052439     -0.104407
      1.39522     -1.90588      4.83874        -0.020649      0.030683      0.006219
      0.36649     -1.83383      5.21506        -0.002288      0.015520      0.008236
      1.41375     -2.29791      3.82121        -0.016546      0.009019      0.000704
      2.01016     -2.51852      5.50354        -0.006669     -0.000480     -0.004200
     -1.05268      5.10697      4.80760        -0.003076     -0.008281     -0.004384
     -4.20339     -3.38371      7.78182         0.000352     -0.000840     -0.009090
     -3.33082     -0.87822      7.86719        -0.000127      0.004766      0.006025
     -1.72519      0.09156      9.78882         0.022150     -0.019356     -0.002418
     -1.74517      1.33373      2.43313         0.008804     -0.008563      0.005780
     -1.69814      1.09666      7.33127         0.010554     -0.006424      0.003082
     -1.06346      1.91395      4.89552        -0.013560      0.015896      0.001564
     -0.77464      3.52500      6.96937        -0.008389      0.007798      0.003804
     -0.73359     -1.35088      7.77067        -0.000950     -0.018353     -0.015650
     -0.52733     -1.05410     11.91409         0.000245     -0.009427      0.016831
     -4.69633      1.75119      9.68752        -0.112756     -0.147176      0.051332
      0.73236     -3.50014      7.72199         0.042106      0.006266     -0.001210
      0.84739      5.56784      6.65363         0.005879     -0.009865     -0.010603
      0.76871      1.09795      3.11985         0.005499      0.003389      0.023558
      0.87533     -1.86133      9.83626        -0.016244      0.003536      0.003220
      0.87902      1.42984      6.64655         0.001545      0.015846     -0.016123
      1.50550     -4.92428      9.81272         0.023943     -0.003247      0.002560
      1.92729     -1.13284      7.55332        -0.001929      0.025901      0.015475
      1.97885     -0.54029      4.84317         0.037860      0.009450      0.003818
     -2.09174      1.03636     12.23990         0.001570     -0.006655     -0.007888
     -5.85109     -1.33225      7.23501         0.005762      0.001048     -0.007589
     -1.73177      5.98774      7.13456         0.018230      0.027764     -0.005915
      3.39612      1.19667      3.45861         0.010866      0.031051      0.005095
      3.70439      0.89801      6.58486         0.011008      0.008269      0.006351
      4.54132      3.38715      6.99026         0.013940     -0.001903      0.002623
     -4.60171     -1.84317      8.14054         0.003911     -0.002218     -0.006179
     -1.86582     -0.26530      8.19689         0.015047     -0.018333     -0.004834
     -1.86189     -0.31308     11.36260         0.010919     -0.016701     -0.002819
     -0.65552      5.02663      6.37117        -0.000358      0.009216     -0.007591
     -0.61689      1.96753      6.46835        -0.007678      0.015644     -0.000373
     -0.58072      1.97432      3.34834         0.004712      0.004252      0.010117
      0.72788     -1.94401      8.22802         0.008747      0.006163      0.002355
      0.75431     -1.94398     11.44121         0.001738     -0.001179      0.007339
      0.90248     -4.99855      8.31599         0.040826      0.011756      0.000549
      2.10608      0.25743      3.34673         0.035198      0.034817      0.005658
      4.94133      1.88190      6.46257         0.028337      0.000089      0.001742
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11873008 eV

  ML energy  without entropy=     -320.11873008  ML energy(sigma->0) =     -320.11873008

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.90833415 E(eV): -.32011873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      520  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.35553   -11.72502   -11.76250     1.57123    -0.73292    -0.02674
  in kB     -24.60392   -23.34837   -23.42300     3.12884    -1.45949    -0.05325
  external pressure =      -23.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.79 kB
  Total+kin.   -24.604     -23.348     -23.423       3.129      -1.459      -0.053
  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)
 -----------------------------------------------------------------------------------
      2.13571      0.25471      6.56938         0.012790      0.033122      0.016963
     -3.87522      2.52124      9.49638        -0.171013     -0.052144     -0.104104
      1.39508     -1.90567      4.83878        -0.020925      0.030424      0.006086
      0.36643     -1.83339      5.21529        -0.002375      0.015439      0.008144
      1.41329     -2.29766      3.82123        -0.016543      0.008959      0.000674
      2.00998     -2.51853      5.50343        -0.006774     -0.000526     -0.004192
     -1.05270      5.10693      4.80758        -0.003121     -0.008166     -0.004339
     -4.20339     -3.38371      7.78177         0.000397     -0.000790     -0.008980
     -3.33082     -0.87819      7.86722        -0.000159      0.004853      0.006072
     -1.72507      0.09146      9.78881         0.022077     -0.019190     -0.002397
     -1.74513      1.33368      2.43316         0.008871     -0.008508      0.005688
     -1.69808      1.09663      7.33129         0.010563     -0.006327      0.003150
     -1.06353      1.91404      4.89553        -0.013461      0.015818      0.001569
     -0.77468      3.52505      6.96939        -0.008430      0.007777      0.003802
     -0.73359     -1.35097      7.77059        -0.000988     -0.018295     -0.015575
     -0.52733     -1.05415     11.91418         0.000264     -0.009387      0.016766
     -4.69693      1.75043      9.68779        -0.111789     -0.146933      0.051467
      0.73257     -3.50011      7.72198         0.042149      0.006306     -0.001295
      0.84742      5.56779      6.65358         0.005886     -0.009867     -0.010608
      0.76874      1.09796      3.11997         0.005525      0.003364      0.023593
      0.87525     -1.86131      9.83628        -0.016253      0.003505      0.003192
      0.87903      1.42992      6.64647         0.001595      0.015844     -0.016080
      1.50562     -4.92430      9.81273         0.023779     -0.003263      0.002497
      1.92728     -1.13271      7.55340        -0.001934      0.025876      0.015415
      1.97905     -0.54023      4.84319         0.037507      0.009167      0.003799
     -2.09173      1.03633     12.23986         0.001513     -0.006607     -0.007940
     -5.85106     -1.33225      7.23497         0.005774      0.001083     -0.007591
     -1.73167      5.98788      7.13453         0.018186      0.027586     -0.005788
      3.39618      1.19683      3.45864         0.010777      0.030965      0.005017
      3.70445      0.89806      6.58489         0.010947      0.008259      0.006287
      4.54139      3.38714      6.99028         0.014016     -0.001896      0.002633
     -4.60170     -1.84318      8.14052         0.003890     -0.002118     -0.006084
     -1.86578     -0.26536      8.19688         0.014995     -0.018180     -0.004765
     -1.86186     -0.31313     11.36259         0.010904     -0.016646     -0.002835
     -0.65552      5.02665      6.37115        -0.000354      0.009182     -0.007535
     -0.61691      1.96757      6.46835        -0.007581      0.015626     -0.000345
     -0.58071      1.97433      3.34837         0.004800      0.004265      0.010103
      0.72790     -1.94399      8.22803         0.008731      0.006235      0.002302
      0.75431     -1.94399     11.44124         0.001783     -0.001165      0.007300
      0.90260     -4.99851      8.31599         0.040629      0.011773      0.000421
      2.10619      0.25754      3.34674         0.035069      0.034529      0.005813
      4.94142      1.88190      6.46258         0.028282      0.000051      0.001702
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11934021 eV

  ML energy  without entropy=     -320.11934021  ML energy(sigma->0) =     -320.11934021

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.91036287 E(eV): -.32011934E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      521  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.35677   -11.73158   -11.76705     1.57191    -0.73321    -0.02539
  in kB     -24.60639   -23.36143   -23.43207     3.13019    -1.46006    -0.05057
  external pressure =      -23.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.80 kB
  Total+kin.   -24.606     -23.361     -23.432       3.130      -1.460      -0.050
  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)
 -----------------------------------------------------------------------------------
      2.13575      0.25481      6.56944         0.012708      0.032945      0.016695
     -3.87641      2.52087      9.49566        -0.170625     -0.051851     -0.103804
      1.39494     -1.90545      4.83882        -0.021196      0.030169      0.005954
      0.36637     -1.83296      5.21552        -0.002461      0.015360      0.008053
      1.41283     -2.29741      3.82125        -0.016540      0.008901      0.000645
      2.00980     -2.51854      5.50331        -0.006877     -0.000572     -0.004184
     -1.05272      5.10689      4.80756        -0.003165     -0.008053     -0.004295
     -4.20339     -3.38372      7.78172         0.000441     -0.000739     -0.008870
     -3.33082     -0.87817      7.86726        -0.000190      0.004939      0.006118
     -1.72496      0.09136      9.78879         0.022005     -0.019026     -0.002376
     -1.74508      1.33364      2.43319         0.008938     -0.008453      0.005596
     -1.69803      1.09660      7.33130         0.010572     -0.006233      0.003217
     -1.06361      1.91412      4.89554        -0.013364      0.015741      0.001574
     -0.77473      3.52509      6.96941        -0.008469      0.007756      0.003799
     -0.73360     -1.35107      7.77051        -0.001025     -0.018237     -0.015501
     -0.52733     -1.05420     11.91427         0.000283     -0.009346      0.016702
     -4.69751      1.74966      9.68805        -0.110825     -0.146689      0.051601
      0.73279     -3.50008      7.72198         0.042187      0.006344     -0.001377
      0.84745      5.56774      6.65352         0.005893     -0.009869     -0.010613
      0.76876      1.09798      3.12009         0.005550      0.003339      0.023627
      0.87517     -1.86129      9.83629        -0.016262      0.003474      0.003164
      0.87903      1.43000      6.64638         0.001644      0.015841     -0.016038
      1.50575     -4.92431      9.81275         0.023617     -0.003279      0.002435
      1.92727     -1.13258      7.55348        -0.001940      0.025851      0.015355
      1.97925     -0.54018      4.84321         0.037156      0.008887      0.003781
     -2.09172      1.03629     12.23982         0.001456     -0.006560     -0.007991
     -5.85103     -1.33224      7.23493         0.005786      0.001117     -0.007594
     -1.73158      5.98803      7.13450         0.018141      0.027409     -0.005663
      3.39623      1.19699      3.45867         0.010689      0.030878      0.004943
      3.70451      0.89810      6.58493         0.010887      0.008247      0.006223
      4.54146      3.38713      6.99029         0.014091     -0.001890      0.002643
     -4.60169     -1.84319      8.14050         0.003870     -0.002018     -0.005990
     -1.86573     -0.26541      8.19686         0.014944     -0.018029     -0.004696
     -1.86183     -0.31318     11.36258         0.010889     -0.016592     -0.002851
     -0.65552      5.02668      6.37112        -0.000349      0.009148     -0.007480
     -0.61693      1.96762      6.46835        -0.007485      0.015607     -0.000318
     -0.58069      1.97434      3.34840         0.004886      0.004279      0.010088
      0.72793     -1.94398      8.22804         0.008713      0.006305      0.002250
      0.75432     -1.94399     11.44126         0.001829     -0.001151      0.007262
      0.90272     -4.99848      8.31599         0.040432      0.011789      0.000295
      2.10629      0.25764      3.34676         0.034939      0.034244      0.005963
      4.94150      1.88190      6.46258         0.028228      0.000015      0.001661
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.11994784 eV

  ML energy  without entropy=     -320.11994784  ML energy(sigma->0) =     -320.11994784

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.91239002 E(eV): -.32011995E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      522  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.35805   -11.73817   -11.77159     1.57257    -0.73349    -0.02405
  in kB     -24.60894   -23.37456   -23.44111     3.13150    -1.46063    -0.04789
  external pressure =      -23.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.81 kB
  Total+kin.   -24.609     -23.374     -23.441       3.132      -1.461      -0.048
  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)
 -----------------------------------------------------------------------------------
      2.13579      0.25491      6.56949         0.012628      0.032770      0.016430
     -3.87760      2.52051      9.49494        -0.170239     -0.051560     -0.103506
      1.39480     -1.90524      4.83887        -0.021464      0.029917      0.005824
      0.36630     -1.83253      5.21575        -0.002546      0.015281      0.007962
      1.41237     -2.29716      3.82127        -0.016535      0.008843      0.000616
      2.00961     -2.51856      5.50319        -0.006979     -0.000617     -0.004175
     -1.05273      5.10684      4.80754        -0.003209     -0.007939     -0.004252
     -4.20339     -3.38372      7.78167         0.000485     -0.000689     -0.008761
     -3.33082     -0.87814      7.86729        -0.000221      0.005025      0.006163
     -1.72484      0.09126      9.78878         0.021934     -0.018864     -0.002355
     -1.74503      1.33359      2.43322         0.009003     -0.008397      0.005505
     -1.69797      1.09656      7.33132         0.010582     -0.006139      0.003282
     -1.06368      1.91420      4.89554        -0.013269      0.015664      0.001578
     -0.77477      3.52513      6.96943        -0.008506      0.007735      0.003795
     -0.73360     -1.35116      7.77043        -0.001062     -0.018179     -0.015427
     -0.52733     -1.05425     11.91436         0.000302     -0.009306      0.016637
     -4.69810      1.74890      9.68832        -0.109863     -0.146446      0.051736
      0.73301     -3.50004      7.72197         0.042222      0.006382     -0.001458
      0.84748      5.56769      6.65347         0.005900     -0.009872     -0.010618
      0.76879      1.09800      3.12022         0.005573      0.003315      0.023658
      0.87508     -1.86128      9.83631        -0.016269      0.003444      0.003137
      0.87904      1.43009      6.64630         0.001693      0.015838     -0.015997
      1.50587     -4.92433      9.81276         0.023458     -0.003294      0.002373
      1.92726     -1.13244      7.55356        -0.001946      0.025824      0.015296
      1.97944     -0.54014      4.84323         0.036808      0.008613      0.003763
     -2.09171      1.03626     12.23978         0.001399     -0.006513     -0.008040
     -5.85100     -1.33224      7.23489         0.005797      0.001150     -0.007597
     -1.73148      5.98817      7.13447         0.018096      0.027234     -0.005539
      3.39629      1.19715      3.45869         0.010602      0.030790      0.004871
      3.70457      0.89814      6.58496         0.010827      0.008235      0.006158
      4.54154      3.38712      6.99030         0.014164     -0.001884      0.002652
     -4.60168     -1.84319      8.14049         0.003850     -0.001919     -0.005896
     -1.86569     -0.26547      8.19685         0.014892     -0.017878     -0.004629
     -1.86179     -0.31323     11.36257         0.010874     -0.016538     -0.002866
     -0.65552      5.02671      6.37110        -0.000345      0.009115     -0.007425
     -0.61696      1.96767      6.46835        -0.007390      0.015588     -0.000293
     -0.58068      1.97436      3.34843         0.004971      0.004293      0.010074
      0.72795     -1.94396      8.22804         0.008695      0.006373      0.002199
      0.75432     -1.94400     11.44128         0.001874     -0.001137      0.007224
      0.90284     -4.99844      8.31599         0.040234      0.011803      0.000171
      2.10640      0.25775      3.34678         0.034809      0.033961      0.006111
      4.94159      1.88190      6.46259         0.028173     -0.000021      0.001620
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12055299 eV

  ML energy  without entropy=     -320.12055299  ML energy(sigma->0) =     -320.12055299

      MLFF:  cpu time      0.0112: real time      0.0118
     LOOP+:  cpu time      0.0112: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.91441562 E(eV): -.32012055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      523  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.35937   -11.74479   -11.77612     1.57321    -0.73377    -0.02272
  in kB     -24.61156   -23.38774   -23.45013     3.13277    -1.46118    -0.04523
  external pressure =      -23.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.82 kB
  Total+kin.   -24.611     -23.388     -23.450       3.133      -1.461      -0.045
  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)
 -----------------------------------------------------------------------------------
      2.13583      0.25501      6.56954         0.012548      0.032597      0.016169
     -3.87878      2.52015      9.49422        -0.169854     -0.051272     -0.103211
      1.39465     -1.90503      4.83891        -0.021728      0.029669      0.005696
      0.36623     -1.83211      5.21597        -0.002630      0.015204      0.007871
      1.41191     -2.29691      3.82129        -0.016530      0.008785      0.000588
      2.00942     -2.51857      5.50308        -0.007080     -0.000660     -0.004166
     -1.05275      5.10680      4.80751        -0.003253     -0.007826     -0.004208
     -4.20339     -3.38373      7.78163         0.000529     -0.000638     -0.008651
     -3.33082     -0.87812      7.86732        -0.000251      0.005109      0.006207
     -1.72473      0.09116      9.78877         0.021863     -0.018703     -0.002335
     -1.74499      1.33355      2.43325         0.009068     -0.008342      0.005414
     -1.69792      1.09653      7.33134         0.010591     -0.006047      0.003346
     -1.06375      1.91429      4.89555        -0.013177      0.015586      0.001582
     -0.77482      3.52517      6.96945        -0.008542      0.007714      0.003791
     -0.73361     -1.35126      7.77035        -0.001098     -0.018121     -0.015353
     -0.52733     -1.05430     11.91444         0.000321     -0.009266      0.016573
     -4.69868      1.74813      9.68859        -0.108905     -0.146202      0.051871
      0.73323     -3.50001      7.72197         0.042252      0.006418     -0.001537
      0.84751      5.56764      6.65341         0.005907     -0.009874     -0.010623
      0.76882      1.09802      3.12034         0.005596      0.003291      0.023688
      0.87500     -1.86126      9.83633        -0.016275      0.003413      0.003110
      0.87905      1.43017      6.64622         0.001741      0.015835     -0.015957
      1.50600     -4.92435      9.81277         0.023300     -0.003308      0.002311
      1.92725     -1.13231      7.55364        -0.001952      0.025798      0.015237
      1.97964     -0.54009      4.84325         0.036462      0.008342      0.003745
     -2.09171      1.03623     12.23974         0.001341     -0.006467     -0.008088
     -5.85097     -1.33223      7.23485         0.005809      0.001183     -0.007599
     -1.73139      5.98831      7.13444         0.018050      0.027060     -0.005418
      3.39634      1.19731      3.45872         0.010515      0.030701      0.004801
      3.70462      0.89818      6.58499         0.010769      0.008223      0.006092
      4.54161      3.38711      6.99032         0.014236     -0.001878      0.002662
     -4.60167     -1.84320      8.14047         0.003830     -0.001820     -0.005803
     -1.86564     -0.26552      8.19683         0.014842     -0.017729     -0.004561
     -1.86176     -0.31328     11.36257         0.010859     -0.016484     -0.002881
     -0.65552      5.02674      6.37108        -0.000340      0.009081     -0.007372
     -0.61698      1.96771      6.46835        -0.007295      0.015568     -0.000268
     -0.58066      1.97437      3.34846         0.005053      0.004307      0.010059
      0.72798     -1.94394      8.22805         0.008677      0.006439      0.002149
      0.75433     -1.94400     11.44130         0.001918     -0.001124      0.007186
      0.90296     -4.99841      8.31599         0.040037      0.011815      0.000050
      2.10650      0.25785      3.34679         0.034677      0.033680      0.006255
      4.94167      1.88190      6.46259         0.028119     -0.000056      0.001578
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12115570 eV

  ML energy  without entropy=     -320.12115570  ML energy(sigma->0) =     -320.12115570

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.91643968 E(eV): -.32012116E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      524  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.36072   -11.75141   -11.78063     1.57383    -0.73403    -0.02138
  in kB     -24.61425   -23.40091   -23.45911     3.13402    -1.46169    -0.04258
  external pressure =      -23.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.82 kB
  Total+kin.   -24.614     -23.401     -23.459       3.134      -1.462      -0.042
  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)
 -----------------------------------------------------------------------------------
      2.13587      0.25511      6.56959         0.012470      0.032424      0.015911
     -3.87997      2.51979      9.49349        -0.169471     -0.050986     -0.102918
      1.39450     -1.90482      4.83895        -0.021989      0.029425      0.005569
      0.36616     -1.83168      5.21619        -0.002714      0.015127      0.007781
      1.41145     -2.29666      3.82131        -0.016524      0.008728      0.000560
      2.00923     -2.51859      5.50296        -0.007181     -0.000703     -0.004156
     -1.05277      5.10676      4.80749        -0.003296     -0.007713     -0.004166
     -4.20338     -3.38373      7.78158         0.000573     -0.000589     -0.008541
     -3.33083     -0.87809      7.86735        -0.000280      0.005192      0.006251
     -1.72461      0.09106      9.78876         0.021793     -0.018543     -0.002314
     -1.74494      1.33350      2.43327         0.009131     -0.008287      0.005324
     -1.69786      1.09650      7.33135         0.010600     -0.005961      0.003406
     -1.06381      1.91437      4.89556        -0.013086      0.015509      0.001586
     -0.77486      3.52521      6.96947        -0.008576      0.007692      0.003786
     -0.73361     -1.35135      7.77027        -0.001134     -0.018063     -0.015279
     -0.52733     -1.05435     11.91453         0.000340     -0.009226      0.016509
     -4.69925      1.74736      9.68886        -0.107949     -0.145959      0.052006
      0.73345     -3.49998      7.72196         0.042279      0.006453     -0.001615
      0.84754      5.56758      6.65336         0.005915     -0.009876     -0.010628
      0.76885      1.09803      3.12046         0.005617      0.003267      0.023716
      0.87491     -1.86124      9.83634        -0.016280      0.003382      0.003084
      0.87906      1.43025      6.64613         0.001790      0.015832     -0.015918
      1.50612     -4.92437      9.81279         0.023144     -0.003322      0.002250
      1.92724     -1.13217      7.55372        -0.001958      0.025770      0.015178
      1.97983     -0.54004      4.84327         0.036118      0.008076      0.003726
     -2.09170      1.03619     12.23969         0.001284     -0.006423     -0.008135
     -5.85094     -1.33223      7.23481         0.005820      0.001216     -0.007602
     -1.73129      5.98846      7.13441         0.018005      0.026888     -0.005299
      3.39640      1.19747      3.45874         0.010428      0.030610      0.004734
      3.70468      0.89823      6.58503         0.010712      0.008215      0.006030
      4.54168      3.38710      6.99033         0.014306     -0.001872      0.002670
     -4.60166     -1.84321      8.14045         0.003811     -0.001721     -0.005711
     -1.86560     -0.26557      8.19682         0.014792     -0.017581     -0.004494
     -1.86173     -0.31333     11.36256         0.010843     -0.016430     -0.002895
     -0.65553      5.02676      6.37106        -0.000335      0.009047     -0.007319
     -0.61700      1.96776      6.46835        -0.007201      0.015547     -0.000245
     -0.58065      1.97438      3.34849         0.005133      0.004321      0.010045
      0.72801     -1.94392      8.22806         0.008658      0.006503      0.002099
      0.75433     -1.94400     11.44132         0.001962     -0.001110      0.007148
      0.90308     -4.99837      8.31599         0.039839      0.011826     -0.000070
      2.10660      0.25795      3.34681         0.034545      0.033402      0.006396
      4.94175      1.88190      6.46260         0.028064     -0.000090      0.001536
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12175597 eV

  ML energy  without entropy=     -320.12175597  ML energy(sigma->0) =     -320.12175597

      MLFF:  cpu time      0.0109: real time      0.0120
     LOOP+:  cpu time      0.0109: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.91846221 E(eV): -.32012176E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      525  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.36211   -11.75808   -11.78514     1.57443    -0.73430    -0.02006
  in kB     -24.61702   -23.41421   -23.46809     3.13521    -1.46223    -0.03995
  external pressure =      -23.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.83 kB
  Total+kin.   -24.617     -23.414     -23.468       3.135      -1.462      -0.040
  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)
 -----------------------------------------------------------------------------------
      2.13591      0.25522      6.56964         0.012393      0.032253      0.015657
     -3.88116      2.51943      9.49277        -0.169089     -0.050702     -0.102628
      1.39435     -1.90461      4.83899        -0.022246      0.029184      0.005444
      0.36609     -1.83125      5.21641        -0.002796      0.015051      0.007691
      1.41099     -2.29642      3.82132        -0.016516      0.008671      0.000533
      2.00903     -2.51861      5.50284        -0.007279     -0.000744     -0.004146
     -1.05278      5.10672      4.80747        -0.003340     -0.007601     -0.004123
     -4.20338     -3.38373      7.78154         0.000617     -0.000539     -0.008431
     -3.33083     -0.87806      7.86738        -0.000309      0.005274      0.006294
     -1.72450      0.09096      9.78874         0.021723     -0.018385     -0.002293
     -1.74489      1.33346      2.43330         0.009193     -0.008231      0.005234
     -1.69781      1.09647      7.33137         0.010610     -0.005870      0.003469
     -1.06388      1.91445      4.89557        -0.012996      0.015433      0.001590
     -0.77491      3.52525      6.96949        -0.008608      0.007671      0.003781
     -0.73362     -1.35145      7.77019        -0.001169     -0.018005     -0.015205
     -0.52732     -1.05440     11.91462         0.000360     -0.009186      0.016445
     -4.69983      1.74660      9.68913        -0.106996     -0.145717      0.052141
      0.73367     -3.49994      7.72195         0.042301      0.006487     -0.001690
      0.84757      5.56753      6.65330         0.005922     -0.009879     -0.010633
      0.76888      1.09805      3.12059         0.005638      0.003244      0.023741
      0.87483     -1.86122      9.83636        -0.016284      0.003351      0.003057
      0.87907      1.43033      6.64605         0.001838      0.015828     -0.015879
      1.50624     -4.92438      9.81280         0.022990     -0.003335      0.002189
      1.92723     -1.13204      7.55380        -0.001964      0.025742      0.015121
      1.98002     -0.54000      4.84329         0.035776      0.007815      0.003708
     -2.09169      1.03616     12.23965         0.001226     -0.006378     -0.008181
     -5.85091     -1.33222      7.23477         0.005832      0.001249     -0.007604
     -1.73120      5.98860      7.13438         0.017959      0.026716     -0.005182
      3.39646      1.19764      3.45877         0.010343      0.030518      0.004670
      3.70474      0.89827      6.58506         0.010655      0.008202      0.005963
      4.54176      3.38709      6.99035         0.014374     -0.001865      0.002679
     -4.60164     -1.84321      8.14043         0.003792     -0.001623     -0.005620
     -1.86556     -0.26563      8.19681         0.014742     -0.017435     -0.004427
     -1.86170     -0.31338     11.36255         0.010828     -0.016376     -0.002909
     -0.65553      5.02679      6.37103        -0.000329      0.009013     -0.007267
     -0.61702      1.96780      6.46835        -0.007107      0.015526     -0.000222
     -0.58063      1.97440      3.34852         0.005212      0.004335      0.010030
      0.72803     -1.94390      8.22806         0.008638      0.006566      0.002051
      0.75434     -1.94401     11.44134         0.002006     -0.001096      0.007111
      0.90320     -4.99834      8.31599         0.039642      0.011836     -0.000187
      2.10671      0.25805      3.34683         0.034412      0.033127      0.006534
      4.94184      1.88190      6.46260         0.028009     -0.000123      0.001493
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12235382 eV

  ML energy  without entropy=     -320.12235382  ML energy(sigma->0) =     -320.12235382

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.92048322 E(eV): -.32012235E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      526  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.36353   -11.76479   -11.78964     1.57501    -0.73456    -0.01875
  in kB     -24.61985   -23.42756   -23.47705     3.13636    -1.46276    -0.03733
  external pressure =      -23.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.84 kB
  Total+kin.   -24.620     -23.427     -23.477       3.137      -1.463      -0.037
  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)
 -----------------------------------------------------------------------------------
      2.13595      0.25532      6.56969         0.012317      0.032082      0.015406
     -3.88234      2.51907      9.49205        -0.168708     -0.050421     -0.102341
      1.39420     -1.90441      4.83903        -0.022499      0.028947      0.005321
      0.36602     -1.83083      5.21663        -0.002878      0.014977      0.007602
      1.41053     -2.29617      3.82134        -0.016508      0.008615      0.000506
      2.00883     -2.51862      5.50273        -0.007377     -0.000784     -0.004135
     -1.05280      5.10668      4.80745        -0.003382     -0.007489     -0.004081
     -4.20338     -3.38374      7.78149         0.000660     -0.000490     -0.008321
     -3.33083     -0.87804      7.86742        -0.000337      0.005355      0.006336
     -1.72438      0.09086      9.78873         0.021654     -0.018228     -0.002273
     -1.74485      1.33342      2.43333         0.009255     -0.008176      0.005145
     -1.69775      1.09644      7.33139         0.010620     -0.005781      0.003530
     -1.06395      1.91453      4.89558        -0.012909      0.015356      0.001593
     -0.77495      3.52529      6.96951        -0.008639      0.007649      0.003776
     -0.73362     -1.35154      7.77011        -0.001203     -0.017947     -0.015132
     -0.52732     -1.05444     11.91470         0.000379     -0.009145      0.016382
     -4.70040      1.74583      9.68940        -0.106046     -0.145474      0.052276
      0.73390     -3.49991      7.72194         0.042320      0.006520     -0.001764
      0.84760      5.56748      6.65325         0.005929     -0.009881     -0.010638
      0.76891      1.09807      3.12071         0.005658      0.003222      0.023766
      0.87474     -1.86120      9.83638        -0.016287      0.003320      0.003031
      0.87908      1.43042      6.64597         0.001885      0.015824     -0.015841
      1.50636     -4.92440      9.81281         0.022838     -0.003346      0.002129
      1.92722     -1.13190      7.55388        -0.001970      0.025712      0.015063
      1.98021     -0.53996      4.84331         0.035437      0.007558      0.003690
     -2.09168      1.03612     12.23961         0.001168     -0.006335     -0.008225
     -5.85088     -1.33221      7.23473         0.005843      0.001281     -0.007606
     -1.73110      5.98874      7.13435         0.017914      0.026546     -0.005066
      3.39651      1.19780      3.45879         0.010258      0.030425      0.004607
      3.70479      0.89831      6.58509         0.010599      0.008187      0.005897
      4.54183      3.38708      6.99036         0.014441     -0.001859      0.002687
     -4.60163     -1.84322      8.14042         0.003773     -0.001525     -0.005529
     -1.86551     -0.26568      8.19679         0.014693     -0.017289     -0.004361
     -1.86166     -0.31343     11.36254         0.010812     -0.016323     -0.002922
     -0.65553      5.02682      6.37101        -0.000324      0.008979     -0.007216
     -0.61704      1.96785      6.46835        -0.007014      0.015504     -0.000201
     -0.58062      1.97441      3.34855         0.005288      0.004350      0.010016
      0.72806     -1.94388      8.22807         0.008618      0.006627      0.002004
      0.75434     -1.94401     11.44137         0.002050     -0.001083      0.007074
      0.90332     -4.99830      8.31599         0.039444      0.011844     -0.000302
      2.10681      0.25815      3.34685         0.034278      0.032854      0.006669
      4.94192      1.88190      6.46261         0.027955     -0.000155      0.001450
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12294928 eV

  ML energy  without entropy=     -320.12294928  ML energy(sigma->0) =     -320.12294928

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.92250273 E(eV): -.32012295E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      527  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.36499   -11.77152   -11.79413     1.57557    -0.73483    -0.01744
  in kB     -24.62276   -23.44097   -23.48598     3.13747    -1.46329    -0.03473
  external pressure =      -23.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.85 kB
  Total+kin.   -24.622     -23.441     -23.486       3.138      -1.463      -0.035
  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)
 -----------------------------------------------------------------------------------
      2.13599      0.25542      6.56974         0.012241      0.031913      0.015159
     -3.88353      2.51872      9.49133        -0.168328     -0.050143     -0.102057
      1.39404     -1.90420      4.83907        -0.022749      0.028714      0.005199
      0.36594     -1.83040      5.21685        -0.002958      0.014903      0.007513
      1.41006     -2.29593      3.82135        -0.016500      0.008560      0.000480
      2.00863     -2.51865      5.50261        -0.007474     -0.000824     -0.004123
     -1.05282      5.10664      4.80742        -0.003425     -0.007378     -0.004040
     -4.20338     -3.38374      7.78145         0.000703     -0.000441     -0.008211
     -3.33083     -0.87801      7.86745        -0.000365      0.005434      0.006377
     -1.72427      0.09077      9.78872         0.021586     -0.018073     -0.002252
     -1.74480      1.33337      2.43336         0.009315     -0.008121      0.005056
     -1.69769      1.09640      7.33141         0.010631     -0.005693      0.003590
     -1.06402      1.91461      4.89559        -0.012824      0.015279      0.001596
     -0.77500      3.52533      6.96953        -0.008669      0.007627      0.003770
     -0.73363     -1.35164      7.77003        -0.001237     -0.017890     -0.015059
     -0.52732     -1.05449     11.91479         0.000398     -0.009105      0.016318
     -4.70096      1.74506      9.68968        -0.105098     -0.145231      0.052411
      0.73412     -3.49987      7.72193         0.042334      0.006551     -0.001837
      0.84763      5.56743      6.65319         0.005936     -0.009884     -0.010643
      0.76894      1.09809      3.12084         0.005676      0.003199      0.023788
      0.87465     -1.86119      9.83639        -0.016289      0.003289      0.003006
      0.87909      1.43050      6.64588         0.001933      0.015820     -0.015804
      1.50648     -4.92442      9.81282         0.022687     -0.003358      0.002069
      1.92721     -1.13176      7.55396        -0.001977      0.025683      0.015006
      1.98040     -0.53991      4.84333         0.035100      0.007305      0.003672
     -2.09168      1.03609     12.23957         0.001110     -0.006293     -0.008269
     -5.85085     -1.33221      7.23469         0.005854      0.001313     -0.007608
     -1.73101      5.98888      7.13433         0.017868      0.026378     -0.004953
      3.39657      1.19796      3.45882         0.010173      0.030331      0.004548
      3.70485      0.89836      6.58512         0.010543      0.008173      0.005830
      4.54191      3.38707      6.99037         0.014506     -0.001853      0.002696
     -4.60162     -1.84322      8.14040         0.003754     -0.001428     -0.005439
     -1.86547     -0.26573      8.19678         0.014644     -0.017145     -0.004295
     -1.86163     -0.31348     11.36253         0.010797     -0.016270     -0.002936
     -0.65553      5.02684      6.37099        -0.000318      0.008946     -0.007166
     -0.61707      1.96790      6.46835        -0.006921      0.015481     -0.000180
     -0.58060      1.97442      3.34858         0.005363      0.004365      0.010001
      0.72808     -1.94386      8.22808         0.008597      0.006686      0.001957
      0.75435     -1.94401     11.44139         0.002093     -0.001070      0.007037
      0.90344     -4.99827      8.31599         0.039246      0.011852     -0.000414
      2.10691      0.25825      3.34687         0.034143      0.032583      0.006801
      4.94201      1.88190      6.46261         0.027900     -0.000187      0.001406
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12354236 eV

  ML energy  without entropy=     -320.12354236  ML energy(sigma->0) =     -320.12354236

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.92452076 E(eV): -.32012354E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      528  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.36648   -11.77829   -11.79860     1.57611    -0.73509    -0.01614
  in kB     -24.62573   -23.45444   -23.49490     3.13854    -1.46381    -0.03215
  external pressure =      -23.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.86 kB
  Total+kin.   -24.625     -23.454     -23.495       3.139      -1.464      -0.032
  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)
 -----------------------------------------------------------------------------------
      2.13602      0.25552      6.56979         0.012167      0.031745      0.014914
     -3.88472      2.51836      9.49061        -0.167950     -0.049866     -0.101774
      1.39389     -1.90400      4.83910        -0.022995      0.028484      0.005079
      0.36586     -1.82998      5.21707        -0.003038      0.014830      0.007424
      1.40960     -2.29569      3.82137        -0.016490      0.008505      0.000454
      2.00842     -2.51867      5.50249        -0.007570     -0.000862     -0.004112
     -1.05283      5.10660      4.80740        -0.003467     -0.007267     -0.003999
     -4.20337     -3.38374      7.78140         0.000746     -0.000392     -0.008101
     -3.33083     -0.87798      7.86748        -0.000392      0.005513      0.006418
     -1.72416      0.09067      9.78871         0.021517     -0.017919     -0.002232
     -1.74475      1.33333      2.43339         0.009375     -0.008065      0.004967
     -1.69764      1.09637      7.33142         0.010641     -0.005607      0.003649
     -1.06409      1.91469      4.89559        -0.012740      0.015203      0.001599
     -0.77504      3.52537      6.96955        -0.008697      0.007605      0.003763
     -0.73364     -1.35173      7.76995        -0.001271     -0.017832     -0.014986
     -0.52732     -1.05454     11.91488         0.000417     -0.009065      0.016255
     -4.70152      1.74430      9.68995        -0.104153     -0.144989      0.052547
      0.73434     -3.49984      7.72192         0.042345      0.006582     -0.001908
      0.84766      5.56738      6.65313         0.005943     -0.009887     -0.010647
      0.76897      1.09810      3.12096         0.005694      0.003178      0.023808
      0.87457     -1.86117      9.83641        -0.016290      0.003258      0.002981
      0.87910      1.43058      6.64580         0.001980      0.015816     -0.015767
      1.50661     -4.92444      9.81283         0.022539     -0.003368      0.002009
      1.92720     -1.13163      7.55404        -0.001983      0.025652      0.014950
      1.98059     -0.53987      4.84335         0.034766      0.007056      0.003654
     -2.09167      1.03606     12.23952         0.001052     -0.006251     -0.008311
     -5.85082     -1.33220      7.23465         0.005865      0.001344     -0.007610
     -1.73091      5.98902      7.13430         0.017821      0.026210     -0.004841
      3.39662      1.19812      3.45884         0.010090      0.030236      0.004490
      3.70490      0.89840      6.58515         0.010488      0.008157      0.005762
      4.54199      3.38706      6.99039         0.014570     -0.001847      0.002703
     -4.60161     -1.84323      8.14038         0.003736     -0.001331     -0.005350
     -1.86542     -0.26578      8.19677         0.014596     -0.017002     -0.004229
     -1.86160     -0.31352     11.36252         0.010781     -0.016218     -0.002948
     -0.65553      5.02687      6.37097        -0.000311      0.008912     -0.007117
     -0.61709      1.96794      6.46834        -0.006830      0.015458     -0.000161
     -0.58059      1.97443      3.34861         0.005435      0.004380      0.009986
      0.72811     -1.94384      8.22808         0.008575      0.006743      0.001912
      0.75436     -1.94402     11.44141         0.002135     -0.001057      0.007001
      0.90356     -4.99823      8.31599         0.039048      0.011857     -0.000525
      2.10702      0.25835      3.34689         0.034008      0.032315      0.006930
      4.94209      1.88190      6.46262         0.027846     -0.000217      0.001362
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12413309 eV

  ML energy  without entropy=     -320.12413309  ML energy(sigma->0) =     -320.12413309

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.92653730 E(eV): -.32012413E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      529  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.36801   -11.78506   -11.80307     1.57661    -0.73534    -0.01485
  in kB     -24.62876   -23.46792   -23.50379     3.13956    -1.46431    -0.02958
  external pressure =      -23.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.87 kB
  Total+kin.   -24.628     -23.468     -23.504       3.140      -1.464      -0.029
  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)
 -----------------------------------------------------------------------------------
      2.13606      0.25562      6.56984         0.012094      0.031579      0.014673
     -3.88590      2.51801      9.48989        -0.167572     -0.049592     -0.101495
      1.39373     -1.90379      4.83914        -0.023238      0.028258      0.004960
      0.36578     -1.82956      5.21728        -0.003117      0.014758      0.007336
      1.40913     -2.29544      3.82138        -0.016477      0.008446      0.000428
      2.00821     -2.51869      5.50238        -0.007665     -0.000899     -0.004099
     -1.05285      5.10656      4.80738        -0.003509     -0.007156     -0.003958
     -4.20337     -3.38375      7.78136         0.000789     -0.000344     -0.007991
     -3.33083     -0.87795      7.86752        -0.000419      0.005591      0.006457
     -1.72404      0.09057      9.78870         0.021450     -0.017766     -0.002211
     -1.74470      1.33329      2.43341         0.009433     -0.008010      0.004879
     -1.69758      1.09634      7.33144         0.010651     -0.005521      0.003707
     -1.06416      1.91477      4.89560        -0.012660      0.015131      0.001603
     -0.77509      3.52541      6.96957        -0.008723      0.007583      0.003757
     -0.73364     -1.35183      7.76987        -0.001304     -0.017775     -0.014913
     -0.52732     -1.05459     11.91496         0.000436     -0.009024      0.016192
     -4.70208      1.74353      9.69023        -0.103211     -0.144747      0.052683
      0.73457     -3.49981      7.72191         0.042353      0.006611     -0.001977
      0.84770      5.56732      6.65308         0.005950     -0.009889     -0.010652
      0.76900      1.09812      3.12109         0.005711      0.003156      0.023827
      0.87448     -1.86115      9.83642        -0.016290      0.003228      0.002956
      0.87911      1.43067      6.64571         0.002027      0.015812     -0.015731
      1.50673     -4.92445      9.81284         0.022392     -0.003378      0.001950
      1.92719     -1.13149      7.55412        -0.001990      0.025621      0.014894
      1.98078     -0.53983      4.84337         0.034433      0.006811      0.003636
     -2.09167      1.03602     12.23948         0.000994     -0.006210     -0.008352
     -5.85079     -1.33219      7.23461         0.005876      0.001375     -0.007612
     -1.73082      5.98916      7.13427         0.017775      0.026044     -0.004731
      3.39667      1.19828      3.45887         0.010007      0.030140      0.004435
      3.70496      0.89844      6.58518         0.010435      0.008142      0.005695
      4.54206      3.38705      6.99040         0.014632     -0.001841      0.002711
     -4.60160     -1.84323      8.14037         0.003718     -0.001234     -0.005261
     -1.86538     -0.26584      8.19675         0.014548     -0.016860     -0.004164
     -1.86157     -0.31357     11.36251         0.010765     -0.016165     -0.002961
     -0.65553      5.02690      6.37095        -0.000305      0.008878     -0.007069
     -0.61711      1.96799      6.46834        -0.006738      0.015434     -0.000143
     -0.58057      1.97445      3.34864         0.005506      0.004395      0.009972
      0.72813     -1.94382      8.22809         0.008553      0.006799      0.001867
      0.75436     -1.94402     11.44143         0.002177     -0.001044      0.006965
      0.90368     -4.99820      8.31599         0.038851      0.011862     -0.000634
      2.10712      0.25845      3.34691         0.033872      0.032049      0.007056
      4.94217      1.88190      6.46262         0.027791     -0.000248      0.001317
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12472148 eV

  ML energy  without entropy=     -320.12472148  ML energy(sigma->0) =     -320.12472148

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.92855238 E(eV): -.32012472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      530  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.36957   -11.79187   -11.80752     1.57711    -0.73560    -0.01357
  in kB     -24.63188   -23.48149   -23.51266     3.14055    -1.46481    -0.02702
  external pressure =      -23.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.88 kB
  Total+kin.   -24.632     -23.481     -23.513       3.141      -1.465      -0.027
  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)
 -----------------------------------------------------------------------------------
      2.13610      0.25572      6.56988         0.012022      0.031413      0.014435
     -3.88709      2.51766      9.48917        -0.167197     -0.049321     -0.101217
      1.39357     -1.90359      4.83918        -0.023477      0.028034      0.004842
      0.36569     -1.82914      5.21749        -0.003195      0.014687      0.007248
      1.40867     -2.29520      3.82140        -0.016466      0.008393      0.000403
      2.00800     -2.51871      5.50226        -0.007759     -0.000935     -0.004086
     -1.05287      5.10652      4.80736        -0.003551     -0.007046     -0.003918
     -4.20336     -3.38375      7.78131         0.000831     -0.000295     -0.007881
     -3.33084     -0.87792      7.86755        -0.000445      0.005667      0.006496
     -1.72393      0.09048      9.78868         0.021383     -0.017614     -0.002191
     -1.74465      1.33324      2.43344         0.009491     -0.007954      0.004791
     -1.69753      1.09631      7.33146         0.010662     -0.005437      0.003764
     -1.06423      1.91486      4.89561        -0.012580      0.015054      0.001606
     -0.77513      3.52545      6.96959        -0.008748      0.007561      0.003749
     -0.73365     -1.35192      7.76979        -0.001336     -0.017717     -0.014840
     -0.52731     -1.05464     11.91505         0.000455     -0.008984      0.016130
     -4.70264      1.74276      9.69051        -0.102272     -0.144505      0.052818
      0.73479     -3.49977      7.72190         0.042356      0.006639     -0.002045
      0.84773      5.56727      6.65302         0.005957     -0.009892     -0.010657
      0.76903      1.09814      3.12122         0.005727      0.003135      0.023843
      0.87440     -1.86113      9.83644        -0.016289      0.003197      0.002931
      0.87912      1.43075      6.64563         0.002074      0.015807     -0.015696
      1.50685     -4.92447      9.81285         0.022247     -0.003387      0.001892
      1.92717     -1.13136      7.55420        -0.001997      0.025590      0.014839
      1.98096     -0.53980      4.84339         0.034103      0.006570      0.003618
     -2.09166      1.03599     12.23944         0.000935     -0.006170     -0.008392
     -5.85076     -1.33219      7.23457         0.005886      0.001406     -0.007613
     -1.73072      5.98930      7.13425         0.017729      0.025880     -0.004623
      3.39673      1.19844      3.45889         0.009924      0.030043      0.004382
      3.70502      0.89849      6.58521         0.010382      0.008126      0.005627
      4.54214      3.38704      6.99042         0.014693     -0.001835      0.002718
     -4.60159     -1.84324      8.14035         0.003700     -0.001138     -0.005173
     -1.86533     -0.26589      8.19674         0.014501     -0.016720     -0.004100
     -1.86153     -0.31362     11.36251         0.010749     -0.016113     -0.002973
     -0.65553      5.02692      6.37092        -0.000298      0.008845     -0.007021
     -0.61713      1.96804      6.46834        -0.006647      0.015410     -0.000125
     -0.58055      1.97446      3.34867         0.005576      0.004410      0.009957
      0.72816     -1.94380      8.22809         0.008530      0.006853      0.001823
      0.75437     -1.94402     11.44145         0.002219     -0.001031      0.006929
      0.90380     -4.99816      8.31599         0.038653      0.011865     -0.000741
      2.10722      0.25855      3.34693         0.033736      0.031786      0.007179
      4.94226      1.88190      6.46262         0.027736     -0.000277      0.001272
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12530754 eV

  ML energy  without entropy=     -320.12530754  ML energy(sigma->0) =     -320.12530754

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.93056600 E(eV): -.32012531E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      531  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.37116   -11.79871   -11.81196     1.57759    -0.73584    -0.01229
  in kB     -24.63505   -23.49511   -23.52150     3.14151    -1.46531    -0.02448
  external pressure =      -23.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.88 kB
  Total+kin.   -24.635     -23.495     -23.521       3.142      -1.465      -0.024
  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)
 -----------------------------------------------------------------------------------
      2.13614      0.25582      6.56993         0.011950      0.031248      0.014201
     -3.88828      2.51730      9.48845        -0.166822     -0.049052     -0.100943
      1.39340     -1.90339      4.83921        -0.023713      0.027814      0.004725
      0.36560     -1.82872      5.21770        -0.003273      0.014617      0.007161
      1.40820     -2.29496      3.82141        -0.016454      0.008340      0.000380
      2.00779     -2.51874      5.50215        -0.007851     -0.000970     -0.004073
     -1.05289      5.10648      4.80734        -0.003592     -0.006937     -0.003879
     -4.20336     -3.38375      7.78127         0.000874     -0.000247     -0.007771
     -3.33084     -0.87789      7.86758        -0.000470      0.005743      0.006534
     -1.72381      0.09038      9.78867         0.021316     -0.017464     -0.002171
     -1.74460      1.33320      2.43347         0.009547     -0.007899      0.004704
     -1.69747      1.09628      7.33148         0.010672     -0.005354      0.003820
     -1.06429      1.91494      4.89562        -0.012501      0.014978      0.001608
     -0.77518      3.52549      6.96961        -0.008772      0.007539      0.003741
     -0.73366     -1.35202      7.76971        -0.001368     -0.017660     -0.014768
     -0.52731     -1.05469     11.91514         0.000474     -0.008943      0.016067
     -4.70319      1.74199      9.69079        -0.101335     -0.144263      0.052954
      0.73501     -3.49974      7.72189         0.042356      0.006667     -0.002111
      0.84776      5.56722      6.65296         0.005964     -0.009895     -0.010661
      0.76906      1.09815      3.12134         0.005742      0.003115      0.023858
      0.87431     -1.86112      9.83646        -0.016287      0.003166      0.002907
      0.87913      1.43084      6.64555         0.002120      0.015802     -0.015662
      1.50696     -4.92449      9.81286         0.022104     -0.003395      0.001834
      1.92716     -1.13122      7.55427        -0.002004      0.025557      0.014784
      1.98114     -0.53976      4.84341         0.033775      0.006333      0.003600
     -2.09165      1.03596     12.23939         0.000877     -0.006130     -0.008431
     -5.85073     -1.33218      7.23453         0.005897      0.001436     -0.007615
     -1.73063      5.98944      7.13422         0.017682      0.025716     -0.004516
      3.39678      1.19860      3.45891         0.009842      0.029945      0.004331
      3.70507      0.89853      6.58524         0.010330      0.008109      0.005558
      4.54222      3.38703      6.99043         0.014752     -0.001829      0.002725
     -4.60158     -1.84324      8.14033         0.003683     -0.001043     -0.005085
     -1.86529     -0.26594      8.19673         0.014454     -0.016580     -0.004035
     -1.86150     -0.31367     11.36250         0.010733     -0.016061     -0.002984
     -0.65553      5.02695      6.37090        -0.000291      0.008811     -0.006974
     -0.61715      1.96808      6.46834        -0.006557      0.015386     -0.000109
     -0.58054      1.97447      3.34870         0.005643      0.004426      0.009943
      0.72819     -1.94378      8.22810         0.008507      0.006905      0.001780
      0.75437     -1.94403     11.44147         0.002260     -0.001018      0.006894
      0.90391     -4.99812      8.31599         0.038455      0.011868     -0.000845
      2.10733      0.25864      3.34695         0.033598      0.031525      0.007299
      4.94234      1.88190      6.46263         0.027681     -0.000306      0.001227
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12589131 eV

  ML energy  without entropy=     -320.12589131  ML energy(sigma->0) =     -320.12589131

      MLFF:  cpu time      0.0109: real time      0.0120
     LOOP+:  cpu time      0.0109: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.93257817 E(eV): -.32012589E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      532  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.37279   -11.80558   -11.81639     1.57805    -0.73609    -0.01102
  in kB     -24.63830   -23.50878   -23.53032     3.14242    -1.46580    -0.02195
  external pressure =      -23.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.89 kB
  Total+kin.   -24.638     -23.509     -23.530       3.143      -1.466      -0.022
  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)
 -----------------------------------------------------------------------------------
      2.13618      0.25592      6.56998         0.011880      0.031085      0.013969
     -3.88946      2.51695      9.48773        -0.166449     -0.048786     -0.100670
      1.39324     -1.90319      4.83925        -0.023946      0.027596      0.004611
      0.36551     -1.82830      5.21791        -0.003349      0.014548      0.007074
      1.40773     -2.29472      3.82142        -0.016441      0.008287      0.000356
      2.00757     -2.51876      5.50203        -0.007943     -0.001004     -0.004059
     -1.05291      5.10644      4.80732        -0.003634     -0.006828     -0.003839
     -4.20336     -3.38375      7.78123         0.000916     -0.000200     -0.007662
     -3.33084     -0.87786      7.86762        -0.000495      0.005818      0.006571
     -1.72370      0.09029      9.78866         0.021250     -0.017316     -0.002151
     -1.74455      1.33316      2.43349         0.009603     -0.007843      0.004617
     -1.69741      1.09625      7.33150         0.010683     -0.005272      0.003875
     -1.06436      1.91502      4.89563        -0.012424      0.014903      0.001610
     -0.77523      3.52553      6.96963        -0.008794      0.007517      0.003733
     -0.73366     -1.35211      7.76963        -0.001400     -0.017602     -0.014696
     -0.52731     -1.05473     11.91522         0.000493     -0.008903      0.016005
     -4.70373      1.74122      9.69107        -0.100402     -0.144021      0.053090
      0.73524     -3.49970      7.72188         0.042352      0.006693     -0.002176
      0.84779      5.56717      6.65291         0.005971     -0.009898     -0.010665
      0.76909      1.09817      3.12147         0.005756      0.003095      0.023871
      0.87422     -1.86110      9.83647        -0.016283      0.003135      0.002883
      0.87914      1.43092      6.64546         0.002166      0.015796     -0.015628
      1.50708     -4.92451      9.81288         0.021963     -0.003402      0.001776
      1.92715     -1.13108      7.55435        -0.002011      0.025524      0.014729
      1.98133     -0.53972      4.84343         0.033449      0.006100      0.003582
     -2.09165      1.03592     12.23935         0.000818     -0.006091     -0.008469
     -5.85070     -1.33217      7.23449         0.005907      0.001466     -0.007616
     -1.73054      5.98958      7.13420         0.017636      0.025554     -0.004411
      3.39683      1.19876      3.45894         0.009761      0.029846      0.004282
      3.70513      0.89857      6.58527         0.010279      0.008092      0.005490
      4.54229      3.38702      6.99044         0.014810     -0.001823      0.002731
     -4.60157     -1.84324      8.14032         0.003666     -0.000947     -0.004998
     -1.86525     -0.26599      8.19672         0.014407     -0.016442     -0.003972
     -1.86147     -0.31372     11.36249         0.010717     -0.016010     -0.002996
     -0.65553      5.02698      6.37088        -0.000284      0.008778     -0.006928
     -0.61717      1.96813      6.46834        -0.006468      0.015360     -0.000093
     -0.58052      1.97449      3.34873         0.005709      0.004441      0.009928
      0.72821     -1.94376      8.22811         0.008484      0.006956      0.001738
      0.75438     -1.94403     11.44149         0.002301     -0.001005      0.006859
      0.90403     -4.99809      8.31599         0.038257      0.011869     -0.000948
      2.10743      0.25874      3.34697         0.033461      0.031267      0.007416
      4.94243      1.88189      6.46263         0.027625     -0.000334      0.001181
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12647279 eV

  ML energy  without entropy=     -320.12647279  ML energy(sigma->0) =     -320.12647279

      MLFF:  cpu time      0.0099: real time      0.0304
     LOOP+:  cpu time      0.0099: real time      0.0304

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.93458891 E(eV): -.32012647E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      533  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.37446   -11.81247   -11.82081     1.57850    -0.73633    -0.00976
  in kB     -24.64161   -23.52250   -23.53912     3.14330    -1.46628    -0.01943
  external pressure =      -23.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.90 kB
  Total+kin.   -24.641     -23.522     -23.539       3.143      -1.466      -0.019
  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)
 -----------------------------------------------------------------------------------
      2.13622      0.25602      6.57002         0.011810      0.030922      0.013740
     -3.89065      2.51660      9.48702        -0.166077     -0.048522     -0.100400
      1.39307     -1.90299      4.83928        -0.024175      0.027383      0.004498
      0.36542     -1.82789      5.21811        -0.003425      0.014480      0.006987
      1.40727     -2.29449      3.82143        -0.016427      0.008235      0.000332
      2.00734     -2.51879      5.50191        -0.008034     -0.001037     -0.004045
     -1.05293      5.10641      4.80730        -0.003674     -0.006719     -0.003800
     -4.20335     -3.38375      7.78119         0.000957     -0.000152     -0.007552
     -3.33084     -0.87783      7.86765        -0.000519      0.005891      0.006608
     -1.72359      0.09020      9.78865         0.021185     -0.017168     -0.002131
     -1.74450      1.33312      2.43352         0.009657     -0.007788      0.004530
     -1.69736      1.09623      7.33152         0.010694     -0.005191      0.003930
     -1.06443      1.91510      4.89564        -0.012349      0.014827      0.001611
     -0.77527      3.52557      6.96965        -0.008815      0.007494      0.003725
     -0.73367     -1.35221      7.76955        -0.001431     -0.017545     -0.014624
     -0.52731     -1.05478     11.91531         0.000513     -0.008862      0.015943
     -4.70427      1.74045      9.69135        -0.099471     -0.143780      0.053226
      0.73547     -3.49967      7.72187         0.042345      0.006718     -0.002239
      0.84782      5.56711      6.65285         0.005978     -0.009901     -0.010670
      0.76912      1.09819      3.12160         0.005769      0.003075      0.023883
      0.87414     -1.86108      9.83649        -0.016279      0.003105      0.002859
      0.87915      1.43100      6.64538         0.002212      0.015791     -0.015595
      1.50720     -4.92453      9.81289         0.021824     -0.003409      0.001719
      1.92714     -1.13095      7.55443        -0.002018      0.025491      0.014675
      1.98151     -0.53969      4.84345         0.033126      0.005871      0.003564
     -2.09164      1.03589     12.23930         0.000760     -0.006053     -0.008506
     -5.85066     -1.33216      7.23445         0.005917      0.001496     -0.007617
     -1.73044      5.98971      7.13417         0.017589      0.025393     -0.004308
      3.39689      1.19892      3.45896         0.009680      0.029746      0.004236
      3.70518      0.89862      6.58530         0.010229      0.008075      0.005421
      4.54237      3.38701      6.99046         0.014866     -0.001817      0.002738
     -4.60155     -1.84325      8.14030         0.003649     -0.000853     -0.004912
     -1.86520     -0.26604      8.19670         0.014361     -0.016304     -0.003908
     -1.86144     -0.31377     11.36248         0.010701     -0.015958     -0.003007
     -0.65553      5.02701      6.37086        -0.000277      0.008745     -0.006883
     -0.61719      1.96818      6.46834        -0.006379      0.015335     -0.000079
     -0.58050      1.97450      3.34876         0.005773      0.004457      0.009913
      0.72824     -1.94374      8.22811         0.008459      0.007006      0.001697
      0.75439     -1.94403     11.44151         0.002342     -0.000992      0.006824
      0.90415     -4.99805      8.31598         0.038060      0.011868     -0.001049
      2.10753      0.25884      3.34699         0.033322      0.031011      0.007531
      4.94251      1.88189      6.46264         0.027570     -0.000361      0.001135
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12705201 eV

  ML energy  without entropy=     -320.12705201  ML energy(sigma->0) =     -320.12705201

      MLFF:  cpu time      0.0099: real time      0.0301
     LOOP+:  cpu time      0.0099: real time      0.0301

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.93659823 E(eV): -.32012705E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      534  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.37615   -11.81938   -11.82516     1.57892    -0.73657    -0.00851
  in kB     -24.64499   -23.53627   -23.54778     3.14414    -1.46674    -0.01694
  external pressure =      -23.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.91 kB
  Total+kin.   -24.645     -23.536     -23.548       3.144      -1.467      -0.017
  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)
 -----------------------------------------------------------------------------------
      2.13625      0.25612      6.57007         0.011742      0.030761      0.013514
     -3.89183      2.51626      9.48630        -0.165707     -0.048259     -0.100126
      1.39290     -1.90280      4.83932        -0.024401      0.027173      0.004387
      0.36533     -1.82747      5.21831        -0.003500      0.014412      0.006901
      1.40680     -2.29425      3.82144        -0.016413      0.008183      0.000309
      2.00712     -2.51882      5.50180        -0.008123     -0.001070     -0.004030
     -1.05295      5.10637      4.80728        -0.003715     -0.006611     -0.003762
     -4.20335     -3.38375      7.78115         0.000999     -0.000105     -0.007443
     -3.33085     -0.87780      7.86769        -0.000543      0.005964      0.006644
     -1.72347      0.09010      9.78864         0.021120     -0.017022     -0.002111
     -1.74445      1.33307      2.43354         0.009711     -0.007733      0.004444
     -1.69730      1.09620      7.33154         0.010704     -0.005111      0.003983
     -1.06449      1.91518      4.89565        -0.012275      0.014752      0.001613
     -0.77532      3.52561      6.96967        -0.008835      0.007472      0.003715
     -0.73368     -1.35230      7.76947        -0.001461     -0.017487     -0.014552
     -0.52730     -1.05483     11.91539         0.000532     -0.008822      0.015881
     -4.70481      1.73968      9.69163        -0.098543     -0.143538      0.053362
      0.73569     -3.49963      7.72186         0.042335      0.006742     -0.002301
      0.84785      5.56706      6.65279         0.005985     -0.009904     -0.010674
      0.76915      1.09820      3.12172         0.005782      0.003056      0.023892
      0.87405     -1.86107      9.83650        -0.016274      0.003074      0.002836
      0.87916      1.43109      6.64530         0.002257      0.015785     -0.015562
      1.50732     -4.92454      9.81289         0.021686     -0.003415      0.001662
      1.92713     -1.13081      7.55451        -0.002025      0.025456      0.014621
      1.98169     -0.53966      4.84347         0.032804      0.005645      0.003546
     -2.09164      1.03586     12.23926         0.000701     -0.006015     -0.008542
     -5.85063     -1.33216      7.23441         0.005927      0.001525     -0.007618
     -1.73035      5.98985      7.13415         0.017542      0.025234     -0.004206
      3.39694      1.19908      3.45898         0.009600      0.029646      0.004191
      3.70524      0.89866      6.58533         0.010180      0.008057      0.005352
      4.54245      3.38700      6.99047         0.014921     -0.001811      0.002744
     -4.60154     -1.84325      8.14029         0.003632     -0.000758     -0.004827
     -1.86516     -0.26609      8.19669         0.014316     -0.016168     -0.003846
     -1.86140     -0.31382     11.36247         0.010684     -0.015907     -0.003017
     -0.65554      5.02703      6.37084        -0.000269      0.008711     -0.006838
     -0.61721      1.96822      6.46834        -0.006290      0.015309     -0.000065
     -0.58049      1.97451      3.34879         0.005835      0.004473      0.009899
      0.72826     -1.94372      8.22812         0.008435      0.007053      0.001656
      0.75439     -1.94403     11.44153         0.002382     -0.000980      0.006789
      0.90427     -4.99802      8.31598         0.037862      0.011867     -0.001148
      2.10763      0.25893      3.34702         0.033183      0.030757      0.007643
      4.94259      1.88189      6.46264         0.027516     -0.000389      0.001081
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12762897 eV

  ML energy  without entropy=     -320.12762897  ML energy(sigma->0) =     -320.12762897

      MLFF:  cpu time      0.0100: real time      0.0365
     LOOP+:  cpu time      0.0100: real time      0.0365

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.93860615 E(eV): -.32012763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      535  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.37788   -11.82632   -11.82955     1.57932    -0.73680    -0.00726
  in kB     -24.64843   -23.55008   -23.55653     3.14495    -1.46721    -0.01445
  external pressure =      -23.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.92 kB
  Total+kin.   -24.648     -23.550     -23.556       3.145      -1.467      -0.014
  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)
 -----------------------------------------------------------------------------------
      2.13629      0.25621      6.57011         0.011674      0.030601      0.013292
     -3.89302      2.51591      9.48558        -0.165337     -0.048000     -0.099861
      1.39273     -1.90260      4.83935        -0.024623      0.026965      0.004278
      0.36523     -1.82706      5.21851        -0.003574      0.014346      0.006816
      1.40633     -2.29401      3.82145        -0.016397      0.008131      0.000286
      2.00689     -2.51885      5.50168        -0.008212     -0.001101     -0.004015
     -1.05297      5.10633      4.80726        -0.003755     -0.006503     -0.003724
     -4.20334     -3.38375      7.78111         0.001040     -0.000058     -0.007334
     -3.33085     -0.87777      7.86772        -0.000566      0.006036      0.006679
     -1.72336      0.09001      9.78863         0.021055     -0.016877     -0.002091
     -1.74440      1.33303      2.43357         0.009764     -0.007677      0.004359
     -1.69724      1.09617      7.33156         0.010715     -0.005032      0.004035
     -1.06456      1.91526      4.89565        -0.012203      0.014676      0.001614
     -0.77537      3.52565      6.96969        -0.008853      0.007449      0.003706
     -0.73369     -1.35239      7.76939        -0.001492     -0.017430     -0.014481
     -0.52730     -1.05488     11.91548         0.000551     -0.008781      0.015819
     -4.70535      1.73891      9.69192        -0.097618     -0.143297      0.053498
      0.73592     -3.49959      7.72185         0.042321      0.006765     -0.002361
      0.84789      5.56701      6.65274         0.005992     -0.009907     -0.010678
      0.76918      1.09822      3.12185         0.005793      0.003037      0.023900
      0.87396     -1.86105      9.83652        -0.016268      0.003043      0.002813
      0.87917      1.43117      6.64521         0.002302      0.015779     -0.015530
      1.50744     -4.92456      9.81290         0.021550     -0.003421      0.001606
      1.92712     -1.13068      7.55459        -0.002032      0.025422      0.014568
      1.98186     -0.53963      4.84349         0.032485      0.005423      0.003528
     -2.09164      1.03583     12.23921         0.000642     -0.005978     -0.008577
     -5.85060     -1.33215      7.23436         0.005937      0.001554     -0.007619
     -1.73025      5.98999      7.13412         0.017495      0.025075     -0.004106
      3.39699      1.19924      3.45901         0.009521      0.029544      0.004149
      3.70529      0.89870      6.58536         0.010131      0.008039      0.005283
      4.54253      3.38699      6.99049         0.014974     -0.001805      0.002749
     -4.60153     -1.84325      8.14027         0.003616     -0.000664     -0.004742
     -1.86511     -0.26614      8.19668         0.014271     -0.016033     -0.003783
     -1.86137     -0.31387     11.36246         0.010668     -0.015856     -0.003028
     -0.65554      5.02706      6.37082        -0.000262      0.008678     -0.006794
     -0.61723      1.96827      6.46834        -0.006202      0.015282     -0.000052
     -0.58047      1.97453      3.34882         0.005896      0.004489      0.009884
      0.72829     -1.94370      8.22812         0.008409      0.007100      0.001617
      0.75440     -1.94404     11.44156         0.002422     -0.000967      0.006755
      0.90438     -4.99798      8.31598         0.037665      0.011865     -0.001245
      2.10773      0.25903      3.34704         0.033044      0.030506      0.007753
      4.94268      1.88189      6.46264         0.027460     -0.000415      0.001034
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12820370 eV

  ML energy  without entropy=     -320.12820370  ML energy(sigma->0) =     -320.12820370

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.94061266 E(eV): -.32012820E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      536  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.37964   -11.83328   -11.83393     1.57971    -0.73703    -0.00602
  in kB     -24.65193   -23.56394   -23.56524     3.14571    -1.46767    -0.01198
  external pressure =      -23.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.93 kB
  Total+kin.   -24.652     -23.564     -23.565       3.146      -1.468      -0.012
  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)
 -----------------------------------------------------------------------------------
      2.13633      0.25631      6.57015         0.011607      0.030441      0.013072
     -3.89420      2.51556      9.48487        -0.164968     -0.047743     -0.099597
      1.39255     -1.90241      4.83938        -0.024843      0.026761      0.004170
      0.36513     -1.82664      5.21871        -0.003647      0.014280      0.006730
      1.40586     -2.29378      3.82146        -0.016381      0.008079      0.000263
      2.00666     -2.51888      5.50157        -0.008300     -0.001131     -0.003999
     -1.05299      5.10630      4.80724        -0.003795     -0.006396     -0.003686
     -4.20334     -3.38376      7.78107         0.001081     -0.000012     -0.007224
     -3.33085     -0.87774      7.86776        -0.000588      0.006106      0.006713
     -1.72324      0.08992      9.78862         0.020991     -0.016734     -0.002071
     -1.74434      1.33299      2.43359         0.009815     -0.007622      0.004274
     -1.69718      1.09614      7.33159         0.010726     -0.004954      0.004087
     -1.06463      1.91533      4.89566        -0.012132      0.014601      0.001616
     -0.77541      3.52569      6.96971        -0.008870      0.007427      0.003696
     -0.73369     -1.35249      7.76931        -0.001521     -0.017373     -0.014409
     -0.52730     -1.05492     11.91557         0.000570     -0.008740      0.015758
     -4.70588      1.73814      9.69220        -0.096695     -0.143056      0.053634
      0.73615     -3.49956      7.72184         0.042304      0.006788     -0.002421
      0.84792      5.56695      6.65268         0.005999     -0.009910     -0.010682
      0.76921      1.09824      3.12198         0.005804      0.003018      0.023906
      0.87387     -1.86103      9.83653        -0.016261      0.003012      0.002790
      0.87919      1.43126      6.64513         0.002347      0.015773     -0.015498
      1.50755     -4.92458      9.81291         0.021415     -0.003426      0.001549
      1.92711     -1.13054      7.55467        -0.002040      0.025386      0.014515
      1.98204     -0.53959      4.84350         0.032168      0.005205      0.003510
     -2.09163      1.03579     12.23917         0.000583     -0.005942     -0.008611
     -5.85057     -1.33214      7.23432         0.005947      0.001582     -0.007619
     -1.73016      5.99012      7.13410         0.017448      0.024918     -0.004008
      3.39704      1.19940      3.45903         0.009442      0.029442      0.004109
      3.70535      0.89875      6.58539         0.010084      0.008020      0.005213
      4.54261      3.38698      6.99050         0.015026     -0.001800      0.002755
     -4.60152     -1.84325      8.14026         0.003600     -0.000571     -0.004658
     -1.86507     -0.26619      8.19667         0.014226     -0.015898     -0.003721
     -1.86134     -0.31392     11.36245         0.010651     -0.015806     -0.003038
     -0.65554      5.02709      6.37080        -0.000254      0.008645     -0.006751
     -0.61725      1.96832      6.46834        -0.006115      0.015255     -0.000040
     -0.58045      1.97454      3.34885         0.005955      0.004505      0.009869
      0.72832     -1.94368      8.22813         0.008384      0.007144      0.001578
      0.75441     -1.94404     11.44158         0.002461     -0.000955      0.006721
      0.90450     -4.99794      8.31597         0.037467      0.011861     -0.001340
      2.10784      0.25912      3.34706         0.032904      0.030256      0.007859
      4.94276      1.88189      6.46265         0.027405     -0.000440      0.000987
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12877622 eV

  ML energy  without entropy=     -320.12877622  ML energy(sigma->0) =     -320.12877622

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.94261778 E(eV): -.32012878E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      537  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.38146   -11.84030   -11.83830     1.58010    -0.73724    -0.00479
  in kB     -24.65556   -23.57792   -23.57395     3.14651    -1.46809    -0.00954
  external pressure =      -23.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.94 kB
  Total+kin.   -24.655     -23.578     -23.574       3.147      -1.468      -0.009
  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)
 -----------------------------------------------------------------------------------
      2.13637      0.25641      6.57020         0.011541      0.030283      0.012855
     -3.89539      2.51522      9.48415        -0.164601     -0.047488     -0.099336
      1.39238     -1.90221      4.83941        -0.025059      0.026560      0.004063
      0.36503     -1.82623      5.21891        -0.003720      0.014215      0.006646
      1.40539     -2.29354      3.82147        -0.016373      0.008038      0.000237
      2.00643     -2.51891      5.50145        -0.008387     -0.001161     -0.003983
     -1.05301      5.10626      4.80722        -0.003835     -0.006289     -0.003649
     -4.20333     -3.38376      7.78103         0.001122      0.000034     -0.007115
     -3.33085     -0.87771      7.86779        -0.000611      0.006176      0.006746
     -1.72313      0.08983      9.78860         0.020927     -0.016591     -0.002051
     -1.74429      1.33295      2.43361         0.009874     -0.007576      0.004193
     -1.69713      1.09611      7.33161         0.010736     -0.004878      0.004138
     -1.06469      1.91541      4.89567        -0.012063      0.014526      0.001617
     -0.77546      3.52573      6.96973        -0.008886      0.007404      0.003685
     -0.73370     -1.35258      7.76924        -0.001550     -0.017316     -0.014338
     -0.52730     -1.05497     11.91565         0.000589     -0.008700      0.015697
     -4.70641      1.73737      9.69249        -0.095776     -0.142815      0.053771
      0.73637     -3.49952      7.72182         0.042283      0.006809     -0.002478
      0.84795      5.56690      6.65262         0.006006     -0.009914     -0.010686
      0.76924      1.09825      3.12211         0.005814      0.003000      0.023911
      0.87379     -1.86102      9.83655        -0.016253      0.002982      0.002767
      0.87920      1.43134      6.64505         0.002392      0.015767     -0.015468
      1.50767     -4.92460      9.81292         0.021283     -0.003430      0.001494
      1.92710     -1.13040      7.55475        -0.002047      0.025350      0.014463
      1.98222     -0.53956      4.84352         0.031853      0.004991      0.003492
     -2.09163      1.03576     12.23912         0.000524     -0.005907     -0.008644
     -5.85054     -1.33213      7.23428         0.005957      0.001610     -0.007620
     -1.73006      5.99026      7.13408         0.017401      0.024762     -0.003911
      3.39709      1.19956      3.45905         0.009364      0.029339      0.004070
      3.70540      0.89879      6.58542         0.010037      0.008001      0.005144
      4.54269      3.38697      6.99052         0.015076     -0.001794      0.002760
     -4.60151     -1.84326      8.14024         0.003584     -0.000478     -0.004574
     -1.86503     -0.26624      8.19666         0.014182     -0.015765     -0.003659
     -1.86131     -0.31396     11.36244         0.010634     -0.015755     -0.003047
     -0.65554      5.02711      6.37078        -0.000246      0.008613     -0.006708
     -0.61727      1.96837      6.46834        -0.006028      0.015227     -0.000029
     -0.58043      1.97456      3.34889         0.006012      0.004521      0.009854
      0.72834     -1.94365      8.22813         0.008358      0.007187      0.001540
      0.75442     -1.94404     11.44160         0.002501     -0.000942      0.006687
      0.90461     -4.99791      8.31597         0.037270      0.011857     -0.001434
      2.10794      0.25921      3.34709         0.032764      0.030010      0.007964
      4.94285      1.88189      6.46265         0.027350     -0.000465      0.000940
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12934654 eV

  ML energy  without entropy=     -320.12934654  ML energy(sigma->0) =     -320.12934654

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.94462153 E(eV): -.32012935E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      538  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.38329   -11.84730   -11.84265     1.58045    -0.73747    -0.00356
  in kB     -24.65919   -23.59186   -23.58261     3.14720    -1.46854    -0.00710
  external pressure =      -23.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.94 kB
  Total+kin.   -24.659     -23.592     -23.582       3.147      -1.469      -0.007
  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)
 -----------------------------------------------------------------------------------
      2.13640      0.25651      6.57024         0.011476      0.030126      0.012640
     -3.89657      2.51488      9.48343        -0.164235     -0.047237     -0.099078
      1.39220     -1.90202      4.83944        -0.025272      0.026362      0.003957
      0.36493     -1.82582      5.21910        -0.003792      0.014151      0.006561
      1.40492     -2.29331      3.82148        -0.016355      0.007988      0.000216
      2.00619     -2.51894      5.50134        -0.008472     -0.001190     -0.003967
     -1.05303      5.10623      4.80720        -0.003874     -0.006182     -0.003612
     -4.20333     -3.38376      7.78099         0.001163      0.000081     -0.007007
     -3.33086     -0.87768      7.86783        -0.000632      0.006245      0.006779
     -1.72302      0.08974      9.78859         0.020864     -0.016450     -0.002031
     -1.74424      1.33291      2.43364         0.009924     -0.007521      0.004109
     -1.69707      1.09609      7.33163         0.010747     -0.004803      0.004188
     -1.06476      1.91549      4.89568        -0.011995      0.014451      0.001618
     -0.77551      3.52577      6.96975        -0.008901      0.007382      0.003674
     -0.73371     -1.35268      7.76916        -0.001579     -0.017259     -0.014267
     -0.52729     -1.05502     11.91574         0.000608     -0.008659      0.015636
     -4.70693      1.73660      9.69278        -0.094859     -0.142574      0.053907
      0.73660     -3.49948      7.72181         0.042259      0.006829     -0.002535
      0.84798      5.56685      6.65256         0.006013     -0.009917     -0.010689
      0.76928      1.09827      3.12224         0.005824      0.002983      0.023913
      0.87370     -1.86100      9.83656        -0.016245      0.002951      0.002745
      0.87921      1.43143      6.64496         0.002436      0.015760     -0.015437
      1.50779     -4.92462      9.81293         0.021152     -0.003433      0.001438
      1.92709     -1.13027      7.55483        -0.002055      0.025314      0.014411
      1.98239     -0.53954      4.84354         0.031541      0.004780      0.003475
     -2.09162      1.03573     12.23907         0.000466     -0.005872     -0.008676
     -5.85050     -1.33212      7.23424         0.005966      0.001638     -0.007620
     -1.72997      5.99039      7.13406         0.017354      0.024608     -0.003816
      3.39714      1.19972      3.45907         0.009286      0.029235      0.004034
      3.70546      0.89883      6.58545         0.009991      0.007982      0.005074
      4.54277      3.38696      6.99053         0.015125     -0.001788      0.002765
     -4.60150     -1.84326      8.14023         0.003568     -0.000385     -0.004491
     -1.86498     -0.26629      8.19664         0.014138     -0.015633     -0.003598
     -1.86127     -0.31401     11.36243         0.010618     -0.015705     -0.003057
     -0.65554      5.02714      6.37076        -0.000238      0.008580     -0.006667
     -0.61729      1.96841      6.46834        -0.005942      0.015199     -0.000019
     -0.58042      1.97457      3.34892         0.006068      0.004537      0.009839
      0.72837     -1.94363      8.22814         0.008331      0.007229      0.001503
      0.75442     -1.94405     11.44162         0.002539     -0.000930      0.006654
      0.90473     -4.99787      8.31597         0.037073      0.011852     -0.001526
      2.10804      0.25931      3.34711         0.032623      0.029765      0.008066
      4.94293      1.88189      6.46265         0.027295     -0.000489      0.000892
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.12991469 eV

  ML energy  without entropy=     -320.12991469  ML energy(sigma->0) =     -320.12991469

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.94662394 E(eV): -.32012991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      539  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.38517   -11.85434   -11.84699     1.58077    -0.73768    -0.00234
  in kB     -24.66294   -23.60588   -23.59125     3.14783    -1.46896    -0.00465
  external pressure =      -23.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.95 kB
  Total+kin.   -24.663     -23.606     -23.591       3.148      -1.469      -0.005
  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)
 -----------------------------------------------------------------------------------
      2.13644      0.25661      6.57028         0.011412      0.029970      0.012429
     -3.89776      2.51453      9.48272        -0.163870     -0.046987     -0.098821
      1.39202     -1.90183      4.83947        -0.025483      0.026167      0.003853
      0.36482     -1.82541      5.21930        -0.003863      0.014088      0.006478
      1.40445     -2.29308      3.82148        -0.016337      0.007938      0.000195
      2.00595     -2.51897      5.50122        -0.008557     -0.001218     -0.003951
     -1.05305      5.10619      4.80718        -0.003913     -0.006076     -0.003576
     -4.20332     -3.38376      7.78095         0.001203      0.000126     -0.006898
     -3.33086     -0.87764      7.86787        -0.000653      0.006312      0.006811
     -1.72290      0.08965      9.78858         0.020801     -0.016311     -0.002012
     -1.74419      1.33287      2.43366         0.009972     -0.007466      0.004024
     -1.69701      1.09606      7.33165         0.010762     -0.004726      0.004235
     -1.06482      1.91557      4.89569        -0.011928      0.014376      0.001618
     -0.77556      3.52581      6.96977        -0.008915      0.007359      0.003663
     -0.73372     -1.35277      7.76908        -0.001607     -0.017202     -0.014197
     -0.52729     -1.05507     11.91582         0.000627     -0.008618      0.015575
     -4.70745      1.73583      9.69307        -0.093945     -0.142333      0.054043
      0.73683     -3.49945      7.72180         0.042232      0.006849     -0.002590
      0.84802      5.56679      6.65251         0.006019     -0.009920     -0.010693
      0.76931      1.09829      3.12236         0.005833      0.002966      0.023914
      0.87361     -1.86098      9.83658        -0.016239      0.002918      0.002725
      0.87922      1.43151      6.64488         0.002480      0.015753     -0.015408
      1.50790     -4.92464      9.81294         0.021022     -0.003436      0.001383
      1.92708     -1.13013      7.55490        -0.002062      0.025277      0.014359
      1.98256     -0.53951      4.84356         0.031230      0.004573      0.003458
     -2.09162      1.03570     12.23903         0.000407     -0.005837     -0.008708
     -5.85047     -1.33211      7.23420         0.005975      0.001666     -0.007620
     -1.72988      5.99053      7.13404         0.017307      0.024454     -0.003722
      3.39720      1.19987      3.45910         0.009209      0.029130      0.003999
      3.70551      0.89888      6.58548         0.009945      0.007962      0.005005
      4.54285      3.38695      6.99055         0.015172     -0.001783      0.002769
     -4.60149     -1.84326      8.14021         0.003553     -0.000293     -0.004409
     -1.86494     -0.26634      8.19663         0.014095     -0.015503     -0.003537
     -1.86124     -0.31406     11.36242         0.010601     -0.015655     -0.003066
     -0.65554      5.02717      6.37074        -0.000229      0.008548     -0.006626
     -0.61730      1.96846      6.46834        -0.005857      0.015171     -0.000009
     -0.58040      1.97458      3.34895         0.006123      0.004553      0.009824
      0.72839     -1.94361      8.22814         0.008304      0.007270      0.001466
      0.75443     -1.94405     11.44164         0.002577     -0.000918      0.006621
      0.90484     -4.99783      8.31596         0.036876      0.011845     -0.001616
      2.10814      0.25940      3.34713         0.032482      0.029523      0.008165
      4.94301      1.88189      6.46266         0.027240     -0.000512      0.000844
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13048067 eV

  ML energy  without entropy=     -320.13048067  ML energy(sigma->0) =     -320.13048067

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.94862499 E(eV): -.32013048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      540  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.38706   -11.86139   -11.85132     1.58109    -0.73789    -0.00112
  in kB     -24.66671   -23.61993   -23.59986     3.14846    -1.46938    -0.00224
  external pressure =      -23.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.96 kB
  Total+kin.   -24.666     -23.620     -23.600       3.149      -1.469      -0.002
  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)
 -----------------------------------------------------------------------------------
      2.13648      0.25670      6.57032         0.011349      0.029815      0.012220
     -3.89894      2.51419      9.48200        -0.163507     -0.046740     -0.098566
      1.39184     -1.90164      4.83950        -0.025691      0.025975      0.003750
      0.36471     -1.82500      5.21949        -0.003933      0.014026      0.006395
      1.40397     -2.29285      3.82149        -0.016319      0.007888      0.000174
      2.00571     -2.51901      5.50111        -0.008641     -0.001245     -0.003934
     -1.05307      5.10616      4.80716        -0.003952     -0.005971     -0.003539
     -4.20331     -3.38376      7.78091         0.001243      0.000172     -0.006790
     -3.33086     -0.87761      7.86790        -0.000674      0.006379      0.006843
     -1.72279      0.08956      9.78857         0.020739     -0.016172     -0.001992
     -1.74413      1.33283      2.43368         0.010020     -0.007412      0.003941
     -1.69695      1.09603      7.33167         0.010772     -0.004652      0.004283
     -1.06489      1.91565      4.89570        -0.011863      0.014302      0.001619
     -0.77560      3.52585      6.96979        -0.008927      0.007336      0.003651
     -0.73373     -1.35286      7.76900        -0.001635     -0.017145     -0.014126
     -0.52729     -1.05511     11.91591         0.000646     -0.008577      0.015514
     -4.70796      1.73505      9.69336        -0.093034     -0.142092      0.054179
      0.73706     -3.49941      7.72178         0.042202      0.006867     -0.002644
      0.84805      5.56674      6.65245         0.006026     -0.009924     -0.010697
      0.76934      1.09830      3.12249         0.005841      0.002949      0.023914
      0.87352     -1.86097      9.83659        -0.016228      0.002887      0.002703
      0.87924      1.43160      6.64480         0.002524      0.015746     -0.015378
      1.50802     -4.92465      9.81295         0.020894     -0.003438      0.001329
      1.92707     -1.12999      7.55498        -0.002070      0.025239      0.014308
      1.98274     -0.53948      4.84358         0.030922      0.004369      0.003440
     -2.09162      1.03567     12.23898         0.000348     -0.005803     -0.008738
     -5.85044     -1.33211      7.23416         0.005985      0.001693     -0.007620
     -1.72978      5.99066      7.13402         0.017259      0.024302     -0.003630
      3.39725      1.20003      3.45912         0.009133      0.029025      0.003966
      3.70556      0.89892      6.58550         0.009900      0.007942      0.004935
      4.54293      3.38694      6.99056         0.015218     -0.001777      0.002774
     -4.60148     -1.84326      8.14020         0.003538     -0.000201     -0.004327
     -1.86490     -0.26638      8.19662         0.014052     -0.015373     -0.003477
     -1.86121     -0.31411     11.36241         0.010584     -0.015606     -0.003074
     -0.65554      5.02719      6.37071        -0.000221      0.008515     -0.006585
     -0.61732      1.96851      6.46834        -0.005772      0.015142     -0.000001
     -0.58038      1.97460      3.34898         0.006176      0.004570      0.009809
      0.72842     -1.94359      8.22815         0.008276      0.007309      0.001430
      0.75444     -1.94405     11.44166         0.002615     -0.000905      0.006588
      0.90496     -4.99780      8.31596         0.036679      0.011838     -0.001704
      2.10824      0.25949      3.34716         0.032340      0.029283      0.008262
      4.94310      1.88189      6.46266         0.027185     -0.000535      0.000796
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13104450 eV

  ML energy  without entropy=     -320.13104450  ML energy(sigma->0) =     -320.13104450

      MLFF:  cpu time      0.0099: real time      0.0971
     LOOP+:  cpu time      0.0099: real time      0.0971

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.95062469 E(eV): -.32013104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      541  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.38898   -11.86847   -11.85563     1.58139    -0.73809     0.00008
  in kB     -24.67054   -23.63402   -23.60845     3.14906    -1.46979     0.00016
  external pressure =      -23.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.97 kB
  Total+kin.   -24.670     -23.634     -23.608       3.149      -1.470       0.000
  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)
 -----------------------------------------------------------------------------------
      2.13651      0.25680      6.57036         0.011287      0.029661      0.012014
     -3.90013      2.51385      9.48129        -0.163145     -0.046496     -0.098314
      1.39166     -1.90145      4.83953        -0.025895      0.025786      0.003648
      0.36460     -1.82459      5.21967        -0.004002      0.013964      0.006312
      1.40350     -2.29262      3.82150        -0.016300      0.007840      0.000153
      2.00546     -2.51904      5.50099        -0.008724     -0.001271     -0.003918
     -1.05309      5.10613      4.80714        -0.003990     -0.005866     -0.003504
     -4.20331     -3.38376      7.78087         0.001282      0.000217     -0.006682
     -3.33087     -0.87757      7.86794        -0.000694      0.006445      0.006873
     -1.72268      0.08947      9.78856         0.020677     -0.016035     -0.001973
     -1.74408      1.33279      2.43370         0.010067     -0.007358      0.003858
     -1.69690      1.09601      7.33170         0.010783     -0.004580      0.004331
     -1.06495      1.91573      4.89571        -0.011800      0.014228      0.001619
     -0.77565      3.52589      6.96981        -0.008939      0.007313      0.003639
     -0.73373     -1.35296      7.76893        -0.001663     -0.017089     -0.014056
     -0.52728     -1.05516     11.91599         0.000665     -0.008536      0.015454
     -4.70848      1.73428      9.69365        -0.092125     -0.141852      0.054316
      0.73729     -3.49937      7.72177         0.042169      0.006885     -0.002697
      0.84808      5.56669      6.65239         0.006033     -0.009927     -0.010700
      0.76937      1.09832      3.12262         0.005848      0.002932      0.023912
      0.87344     -1.86095      9.83661        -0.016217      0.002857      0.002681
      0.87925      1.43168      6.64471         0.002567      0.015739     -0.015350
      1.50813     -4.92467      9.81295         0.020768     -0.003439      0.001275
      1.92706     -1.12985      7.55506        -0.002078      0.025201      0.014257
      1.98291     -0.53946      4.84360         0.030616      0.004169      0.003423
     -2.09162      1.03563     12.23893         0.000289     -0.005770     -0.008768
     -5.85041     -1.33210      7.23412         0.005994      0.001720     -0.007620
     -1.72969      5.99079      7.13399         0.017212      0.024151     -0.003539
      3.39730      1.20019      3.45914         0.009057      0.028919      0.003935
      3.70562      0.89896      6.58553         0.009856      0.007921      0.004865
      4.54302      3.38693      6.99058         0.015263     -0.001771      0.002778
     -4.60147     -1.84326      8.14019         0.003524     -0.000110     -0.004246
     -1.86485     -0.26643      8.19661         0.014009     -0.015244     -0.003417
     -1.86117     -0.31416     11.36240         0.010566     -0.015556     -0.003083
     -0.65554      5.02722      6.37069        -0.000212      0.008483     -0.006545
     -0.61734      1.96855      6.46834        -0.005687      0.015113      0.000007
     -0.58036      1.97461      3.34901         0.006227      0.004586      0.009794
      0.72844     -1.94357      8.22815         0.008248      0.007346      0.001395
      0.75445     -1.94406     11.44168         0.002653     -0.000893      0.006556
      0.90507     -4.99776      8.31595         0.036483      0.011829     -0.001791
      2.10834      0.25958      3.34718         0.032198      0.029046      0.008357
      4.94318      1.88188      6.46266         0.027130     -0.000558      0.000747
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13160620 eV

  ML energy  without entropy=     -320.13160620  ML energy(sigma->0) =     -320.13160620

      MLFF:  cpu time      0.0100: real time      0.0220
     LOOP+:  cpu time      0.0100: real time      0.0220

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.95262306 E(eV): -.32013161E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      542  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.39087   -11.87552   -11.85989     1.58173    -0.73834     0.00123
  in kB     -24.67430   -23.64806   -23.61693     3.14974    -1.47027     0.00245
  external pressure =      -23.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.98 kB
  Total+kin.   -24.674     -23.648     -23.617       3.150      -1.470       0.003
  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)
 -----------------------------------------------------------------------------------
      2.13655      0.25689      6.57040         0.011225      0.029508      0.011811
     -3.90131      2.51351      9.48058        -0.162784     -0.046254     -0.098063
      1.39147     -1.90126      4.83955        -0.026097      0.025600      0.003548
      0.36449     -1.82419      5.21986        -0.004071      0.013904      0.006230
      1.40303     -2.29239      3.82150        -0.016282      0.007792      0.000133
      2.00521     -2.51908      5.50088        -0.008806     -0.001297     -0.003900
     -1.05311      5.10609      4.80712        -0.004049     -0.005779     -0.003454
     -4.20330     -3.38375      7.78084         0.001322      0.000262     -0.006574
     -3.33087     -0.87754      7.86798        -0.000713      0.006510      0.006903
     -1.72257      0.08938      9.78855         0.020615     -0.015899     -0.001954
     -1.74402      1.33275      2.43373         0.010114     -0.007304      0.003776
     -1.69684      1.09598      7.33172         0.010814     -0.004491      0.004363
     -1.06502      1.91581      4.89572        -0.011737      0.014153      0.001619
     -0.77570      3.52593      6.96983        -0.008949      0.007290      0.003626
     -0.73374     -1.35305      7.76885        -0.001690     -0.017032     -0.013986
     -0.52728     -1.05521     11.91607         0.000684     -0.008495      0.015394
     -4.70898      1.73351      9.69395        -0.091220     -0.141611      0.054452
      0.73752     -3.49934      7.72176         0.042133      0.006901     -0.002748
      0.84811      5.56663      6.65233         0.006040     -0.009931     -0.010704
      0.76940      1.09833      3.12275         0.005855      0.002916      0.023908
      0.87335     -1.86094      9.83662        -0.016204      0.002826      0.002660
      0.87926      1.43177      6.64463         0.002610      0.015731     -0.015322
      1.50824     -4.92469      9.81296         0.020643     -0.003440      0.001222
      1.92704     -1.12972      7.55514        -0.002086      0.025163      0.014207
      1.98307     -0.53943      4.84362         0.030312      0.003972      0.003406
     -2.09161      1.03560     12.23889         0.000230     -0.005737     -0.008796
     -5.85038     -1.33209      7.23408         0.006003      0.001747     -0.007620
     -1.72959      5.99093      7.13397         0.017164      0.024001     -0.003450
      3.39735      1.20035      3.45916         0.008981      0.028812      0.003906
      3.70567      0.89901      6.58556         0.009813      0.007900      0.004795
      4.54310      3.38692      6.99059         0.015306     -0.001766      0.002782
     -4.60145     -1.84326      8.14017         0.003509     -0.000019     -0.004165
     -1.86481     -0.26648      8.19660         0.013967     -0.015116     -0.003358
     -1.86114     -0.31421     11.36239         0.010549     -0.015507     -0.003091
     -0.65554      5.02724      6.37067        -0.000204      0.008451     -0.006506
     -0.61736      1.96860      6.46834        -0.005603      0.015084      0.000014
     -0.58034      1.97463      3.34904         0.006277      0.004603      0.009779
      0.72847     -1.94354      8.22815         0.008220      0.007382      0.001361
      0.75446     -1.94406     11.44170         0.002690     -0.000881      0.006524
      0.90519     -4.99772      8.31595         0.036287      0.011820     -0.001876
      2.10844      0.25967      3.34721         0.032055      0.028810      0.008450
      4.94327      1.88188      6.46266         0.027076     -0.000580      0.000698
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13216579 eV

  ML energy  without entropy=     -320.13216579  ML energy(sigma->0) =     -320.13216579

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.95462011 E(eV): -.32013217E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      543  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.39286   -11.88264   -11.86417     1.58200    -0.73854     0.00242
  in kB     -24.67825   -23.66224   -23.62546     3.15027    -1.47067     0.00481
  external pressure =      -23.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -23.99 kB
  Total+kin.   -24.678     -23.662     -23.625       3.150      -1.471       0.005
  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)
 -----------------------------------------------------------------------------------
      2.13659      0.25699      6.57044         0.011164      0.029356      0.011611
     -3.90250      2.51318      9.47986        -0.162424     -0.046014     -0.097815
      1.39129     -1.90107      4.83958        -0.026296      0.025416      0.003449
      0.36437     -1.82378      5.22005        -0.004139      0.013844      0.006149
      1.40256     -2.29216      3.82151        -0.016262      0.007745      0.000112
      2.00496     -2.51912      5.50076        -0.008887     -0.001322     -0.003883
     -1.05313      5.10606      4.80710        -0.004086     -0.005675     -0.003421
     -4.20329     -3.38375      7.78080         0.001361      0.000307     -0.006466
     -3.33087     -0.87751      7.86801        -0.000732      0.006574      0.006933
     -1.72245      0.08929      9.78854         0.020554     -0.015764     -0.001935
     -1.74397      1.33271      2.43375         0.010160     -0.007251      0.003695
     -1.69678      1.09596      7.33174         0.010823     -0.004423      0.004411
     -1.06508      1.91588      4.89572        -0.011676      0.014079      0.001619
     -0.77575      3.52597      6.96985        -0.008959      0.007268      0.003613
     -0.73375     -1.35314      7.76877        -0.001716     -0.016975     -0.013916
     -0.52728     -1.05525     11.91616         0.000703     -0.008454      0.015334
     -4.70949      1.73274      9.69424        -0.090317     -0.141371      0.054588
      0.73775     -3.49930      7.72174         0.042094      0.006917     -0.002799
      0.84815      5.56658      6.65228         0.006047     -0.009934     -0.010707
      0.76943      1.09835      3.12288         0.005861      0.002901      0.023902
      0.87326     -1.86092      9.83664        -0.016191      0.002796      0.002639
      0.87928      1.43185      6.64454         0.002653      0.015724     -0.015294
      1.50836     -4.92471      9.81297         0.020520     -0.003440      0.001169
      1.92703     -1.12958      7.55522        -0.002094      0.025123      0.014157
      1.98324     -0.53941      4.84364         0.030010      0.003779      0.003389
     -2.09161      1.03557     12.23884         0.000171     -0.005705     -0.008824
     -5.85034     -1.33208      7.23404         0.006012      0.001773     -0.007619
     -1.72950      5.99106      7.13396         0.017117      0.023853     -0.003361
      3.39740      1.20051      3.45918         0.008907      0.028705      0.003879
      3.70573      0.89905      6.58559         0.009771      0.007878      0.004725
      4.54318      3.38691      6.99061         0.015348     -0.001760      0.002785
     -4.60144     -1.84326      8.14016         0.003495      0.000071     -0.004085
     -1.86477     -0.26653      8.19659         0.013926     -0.014988     -0.003300
     -1.86111     -0.31425     11.36239         0.010532     -0.015458     -0.003099
     -0.65554      5.02727      6.37065        -0.000195      0.008419     -0.006467
     -0.61738      1.96865      6.46834        -0.005519      0.015055      0.000020
     -0.58032      1.97464      3.34907         0.006326      0.004619      0.009763
      0.72850     -1.94352      8.22816         0.008191      0.007417      0.001328
      0.75446     -1.94406     11.44172         0.002727     -0.000869      0.006492
      0.90530     -4.99769      8.31594         0.036091      0.011810     -0.001959
      2.10854      0.25977      3.34723         0.031913      0.028577      0.008540
      4.94335      1.88188      6.46267         0.027021     -0.000601      0.000649
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13272328 eV

  ML energy  without entropy=     -320.13272328  ML energy(sigma->0) =     -320.13272328

      MLFF:  cpu time      0.0121: real time      0.0122
     LOOP+:  cpu time      0.0121: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.95661585 E(eV): -.32013272E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      544  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.39487   -11.88978   -11.86844     1.58225    -0.73873     0.00360
  in kB     -24.68227   -23.67647   -23.63397     3.15077    -1.47105     0.00717
  external pressure =      -24.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.00 kB
  Total+kin.   -24.682     -23.676     -23.634       3.151      -1.471       0.007
  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)
 -----------------------------------------------------------------------------------
      2.13662      0.25709      6.57048         0.011104      0.029205      0.011413
     -3.90368      2.51284      9.47915        -0.162066     -0.045777     -0.097568
      1.39110     -1.90088      4.83961        -0.026492      0.025235      0.003351
      0.36426     -1.82338      5.22023        -0.004206      0.013785      0.006067
      1.40208     -2.29193      3.82151        -0.016243      0.007698      0.000092
      2.00470     -2.51915      5.50065        -0.008967     -0.001346     -0.003865
     -1.05315      5.10603      4.80708        -0.004123     -0.005571     -0.003389
     -4.20329     -3.38375      7.78076         0.001399      0.000351     -0.006359
     -3.33088     -0.87747      7.86805        -0.000750      0.006637      0.006961
     -1.72234      0.08921      9.78853         0.020493     -0.015630     -0.001916
     -1.74391      1.33267      2.43377         0.010206     -0.007199      0.003614
     -1.69672      1.09593      7.33177         0.010831     -0.004357      0.004459
     -1.06515      1.91596      4.89573        -0.011617      0.014005      0.001618
     -0.77580      3.52601      6.96987        -0.008967      0.007245      0.003600
     -0.73376     -1.35324      7.76870        -0.001743     -0.016919     -0.013847
     -0.52727     -1.05530     11.91624         0.000722     -0.008413      0.015275
     -4.70999      1.73197      9.69454        -0.089417     -0.141131      0.054725
      0.73798     -3.49926      7.72173         0.042052      0.006932     -0.002848
      0.84818      5.56652      6.65222         0.006054     -0.009938     -0.010710
      0.76947      1.09837      3.12301         0.005866      0.002885      0.023895
      0.87317     -1.86090      9.83665        -0.016177      0.002765      0.002618
      0.87929      1.43194      6.64446         0.002696      0.015716     -0.015267
      1.50847     -4.92473      9.81298         0.020398     -0.003440      0.001116
      1.92702     -1.12944      7.55529        -0.002102      0.025084      0.014107
      1.98341     -0.53939      4.84366         0.029710      0.003588      0.003372
     -2.09161      1.03554     12.23879         0.000112     -0.005673     -0.008851
     -5.85031     -1.33207      7.23399         0.006020      0.001799     -0.007618
     -1.72941      5.99119      7.13394         0.017069      0.023706     -0.003275
      3.39744      1.20066      3.45920         0.008832      0.028598      0.003853
      3.70578      0.89909      6.58561         0.009729      0.007856      0.004655
      4.54327      3.38690      6.99062         0.015389     -0.001755      0.002788
     -4.60143     -1.84326      8.14015         0.003480      0.000161     -0.004004
     -1.86472     -0.26658      8.19658         0.013885     -0.014860     -0.003242
     -1.86108     -0.31430     11.36238         0.010514     -0.015409     -0.003106
     -0.65554      5.02730      6.37063        -0.000186      0.008387     -0.006428
     -0.61739      1.96869      6.46834        -0.005435      0.015026      0.000024
     -0.58030      1.97465      3.34910         0.006373      0.004635      0.009748
      0.72852     -1.94350      8.22816         0.008162      0.007450      0.001295
      0.75447     -1.94406     11.44174         0.002763     -0.000858      0.006461
      0.90541     -4.99765      8.31594         0.035895      0.011799     -0.002041
      2.10864      0.25985      3.34726         0.031770      0.028346      0.008628
      4.94344      1.88188      6.46267         0.026966     -0.000622      0.000599
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13327869 eV

  ML energy  without entropy=     -320.13327869  ML energy(sigma->0) =     -320.13327869

      MLFF:  cpu time      0.0161: real time      0.0163
     LOOP+:  cpu time      0.0161: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.95861029 E(eV): -.32013328E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      545  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.39692   -11.89695   -11.87270     1.58248    -0.73892     0.00477
  in kB     -24.68634   -23.69073   -23.64244     3.15124    -1.47143     0.00951
  external pressure =      -24.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.01 kB
  Total+kin.   -24.686     -23.691     -23.642       3.151      -1.471       0.010
  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)
 -----------------------------------------------------------------------------------
      2.13666      0.25718      6.57052         0.011045      0.029055      0.011217
     -3.90486      2.51250      9.47844        -0.161708     -0.045542     -0.097324
      1.39091     -1.90070      4.83963        -0.026685      0.025057      0.003255
      0.36414     -1.82297      5.22041        -0.004273      0.013726      0.005987
      1.40161     -2.29171      3.82151        -0.016223      0.007653      0.000073
      2.00445     -2.51919      5.50054        -0.009046     -0.001369     -0.003847
     -1.05318      5.10600      4.80706        -0.004160     -0.005467     -0.003358
     -4.20328     -3.38375      7.78073         0.001438      0.000395     -0.006251
     -3.33088     -0.87743      7.86809        -0.000769      0.006700      0.006990
     -1.72223      0.08912      9.78852         0.020432     -0.015497     -0.001897
     -1.74386      1.33263      2.43379         0.010252     -0.007146      0.003534
     -1.69666      1.09591      7.33179         0.010839     -0.004292      0.004506
     -1.06521      1.91604      4.89574        -0.011558      0.013931      0.001617
     -0.77585      3.52605      6.96989        -0.008974      0.007222      0.003586
     -0.73377     -1.35333      7.76862        -0.001769     -0.016862     -0.013777
     -0.52727     -1.05534     11.91633         0.000741     -0.008372      0.015215
     -4.71048      1.73119      9.69484        -0.088520     -0.140890      0.054861
      0.73821     -3.49922      7.72171         0.042008      0.006947     -0.002896
      0.84821      5.56647      6.65216         0.006060     -0.009941     -0.010714
      0.76950      1.09838      3.12314         0.005870      0.002870      0.023887
      0.87308     -1.86089      9.83667        -0.016162      0.002735      0.002598
      0.87931      1.43203      6.64438         0.002738      0.015707     -0.015241
      1.50858     -4.92475      9.81298         0.020278     -0.003439      0.001063
      1.92701     -1.12931      7.55537        -0.002111      0.025043      0.014057
      1.98357     -0.53937      4.84367         0.029412      0.003401      0.003355
     -2.09161      1.03551     12.23874         0.000053     -0.005642     -0.008877
     -5.85028     -1.33206      7.23395         0.006029      0.001825     -0.007617
     -1.72931      5.99132      7.13392         0.017022      0.023560     -0.003189
      3.39749      1.20082      3.45923         0.008759      0.028489      0.003829
      3.70583      0.89913      6.58564         0.009687      0.007834      0.004585
      4.54335      3.38689      6.99064         0.015428     -0.001749      0.002791
     -4.60142     -1.84326      8.14013         0.003466      0.000250     -0.003924
     -1.86468     -0.26662      8.19657         0.013844     -0.014734     -0.003185
     -1.86104     -0.31435     11.36237         0.010496     -0.015361     -0.003114
     -0.65554      5.02732      6.37061        -0.000177      0.008355     -0.006390
     -0.61741      1.96874      6.46834        -0.005351      0.014997      0.000028
     -0.58028      1.97467      3.34913         0.006419      0.004652      0.009733
      0.72855     -1.94347      8.22817         0.008133      0.007483      0.001263
      0.75448     -1.94407     11.44176         0.002799     -0.000846      0.006430
      0.90552     -4.99761      8.31593         0.035699      0.011787     -0.002121
      2.10874      0.25994      3.34729         0.031626      0.028117      0.008714
      4.94352      1.88188      6.46267         0.026911     -0.000642      0.000549
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13383204 eV

  ML energy  without entropy=     -320.13383204  ML energy(sigma->0) =     -320.13383204

      MLFF:  cpu time      0.0186: real time      0.0189
     LOOP+:  cpu time      0.0186: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.96060344 E(eV): -.32013383E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      546  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.39900   -11.90413   -11.87694     1.58270    -0.73910     0.00594
  in kB     -24.69049   -23.70504   -23.65089     3.15168    -1.47179     0.01183
  external pressure =      -24.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.02 kB
  Total+kin.   -24.690     -23.705     -23.651       3.152      -1.472       0.012
  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)
 -----------------------------------------------------------------------------------
      2.13670      0.25728      6.57055         0.010987      0.028906      0.011025
     -3.90605      2.51217      9.47773        -0.161352     -0.045310     -0.097082
      1.39071     -1.90051      4.83966        -0.026875      0.024882      0.003160
      0.36402     -1.82257      5.22059        -0.004339      0.013669      0.005907
      1.40113     -2.29148      3.82152        -0.016203      0.007608      0.000053
      2.00419     -2.51923      5.50042        -0.009125     -0.001391     -0.003828
     -1.05320      5.10597      4.80704        -0.004196     -0.005364     -0.003326
     -4.20327     -3.38375      7.78069         0.001476      0.000439     -0.006145
     -3.33089     -0.87740      7.86813        -0.000786      0.006761      0.007017
     -1.72212      0.08903      9.78851         0.020372     -0.015366     -0.001878
     -1.74380      1.33259      2.43381         0.010296     -0.007095      0.003454
     -1.69660      1.09589      7.33181         0.010848     -0.004227      0.004552
     -1.06527      1.91611      4.89575        -0.011500      0.013857      0.001616
     -0.77590      3.52609      6.96991        -0.008980      0.007199      0.003572
     -0.73378     -1.35342      7.76854        -0.001794     -0.016806     -0.013708
     -0.52726     -1.05539     11.91641         0.000760     -0.008331      0.015156
     -4.71097      1.73042      9.69513        -0.087626     -0.140650      0.054997
      0.73844     -3.49919      7.72170         0.041960      0.006960     -0.002943
      0.84824      5.56642      6.65210         0.006067     -0.009945     -0.010717
      0.76953      1.09840      3.12328         0.005874      0.002856      0.023877
      0.87299     -1.86087      9.83668        -0.016147      0.002704      0.002578
      0.87932      1.43211      6.64429         0.002780      0.015699     -0.015214
      1.50869     -4.92477      9.81299         0.020159     -0.003437      0.001012
      1.92700     -1.12917      7.55545        -0.002119      0.025003      0.014008
      1.98374     -0.53935      4.84369         0.029116      0.003217      0.003338
     -2.09161      1.03548     12.23869        -0.000006     -0.005612     -0.008903
     -5.85024     -1.33205      7.23391         0.006037      0.001850     -0.007616
     -1.72922      5.99145      7.13390         0.016974      0.023415     -0.003105
      3.39754      1.20098      3.45925         0.008686      0.028381      0.003807
      3.70589      0.89918      6.58566         0.009647      0.007811      0.004514
      4.54343      3.38688      6.99065         0.015466     -0.001744      0.002794
     -4.60141     -1.84326      8.14012         0.003452      0.000339     -0.003845
     -1.86464     -0.26667      8.19656         0.013804     -0.014609     -0.003128
     -1.86101     -0.31440     11.36236         0.010479     -0.015313     -0.003121
     -0.65554      5.02735      6.37059        -0.000168      0.008324     -0.006353
     -0.61743      1.96879      6.46834        -0.005268      0.014967      0.000031
     -0.58026      1.97468      3.34916         0.006463      0.004668      0.009717
      0.72857     -1.94345      8.22817         0.008103      0.007514      0.001231
      0.75449     -1.94407     11.44178         0.002834     -0.000834      0.006399
      0.90564     -4.99758      8.31592         0.035504      0.011774     -0.002199
      2.10884      0.26003      3.34731         0.031483      0.027891      0.008797
      4.94360      1.88188      6.46267         0.026856     -0.000661      0.000498
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13438334 eV

  ML energy  without entropy=     -320.13438334  ML energy(sigma->0) =     -320.13438334

      MLFF:  cpu time      0.0148: real time      0.0219
     LOOP+:  cpu time      0.0148: real time      0.0219

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.96259531 E(eV): -.32013438E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      547  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.40111   -11.91134   -11.88117     1.58290    -0.73928     0.00710
  in kB     -24.69469   -23.71939   -23.65931     3.15208    -1.47215     0.01414
  external pressure =      -24.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.02 kB
  Total+kin.   -24.694     -23.719     -23.659       3.152      -1.472       0.014
  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)
 -----------------------------------------------------------------------------------
      2.13673      0.25737      6.57059         0.010930      0.028758      0.010834
     -3.90723      2.51183      9.47701        -0.160997     -0.045081     -0.096841
      1.39052     -1.90033      4.83968        -0.027063      0.024709      0.003066
      0.36389     -1.82217      5.22076        -0.004404      0.013612      0.005827
      1.40066     -2.29126      3.82152        -0.016183      0.007564      0.000034
      2.00392     -2.51927      5.50031        -0.009202     -0.001413     -0.003809
     -1.05322      5.10594      4.80702        -0.004232     -0.005261     -0.003295
     -4.20326     -3.38375      7.78066         0.001514      0.000483     -0.006038
     -3.33089     -0.87736      7.86817        -0.000803      0.006821      0.007044
     -1.72200      0.08895      9.78850         0.020312     -0.015235     -0.001859
     -1.74375      1.33255      2.43383         0.010340     -0.007043      0.003375
     -1.69654      1.09586      7.33184         0.010856     -0.004162      0.004596
     -1.06534      1.91619      4.89576        -0.011444      0.013783      0.001615
     -0.77595      3.52613      6.96993        -0.008986      0.007176      0.003558
     -0.73379     -1.35351      7.76847        -0.001819     -0.016749     -0.013639
     -0.52726     -1.05544     11.91649         0.000778     -0.008290      0.015097
     -4.71146      1.72965      9.69544        -0.086735     -0.140410      0.055134
      0.73867     -3.49915      7.72168         0.041910      0.006973     -0.002988
      0.84828      5.56636      6.65204         0.006073     -0.009949     -0.010720
      0.76956      1.09841      3.12341         0.005878      0.002842      0.023865
      0.87291     -1.86086      9.83670        -0.016130      0.002674      0.002558
      0.87933      1.43220      6.64421         0.002822      0.015691     -0.015189
      1.50881     -4.92479      9.81299         0.020042     -0.003435      0.000960
      1.92699     -1.12903      7.55552        -0.002127      0.024962      0.013960
      1.98390     -0.53933      4.84371         0.028822      0.003037      0.003321
     -2.09161      1.03545     12.23864        -0.000065     -0.005582     -0.008927
     -5.85021     -1.33204      7.23387         0.006046      0.001875     -0.007615
     -1.72913      5.99158      7.13388         0.016927      0.023271     -0.003022
      3.39759      1.20113      3.45927         0.008613      0.028271      0.003786
      3.70594      0.89922      6.58569         0.009607      0.007788      0.004444
      4.54352      3.38687      6.99067         0.015503     -0.001738      0.002797
     -4.60140     -1.84326      8.14011         0.003438      0.000427     -0.003766
     -1.86459     -0.26671      8.19655         0.013764     -0.014485     -0.003071
     -1.86098     -0.31445     11.36235         0.010461     -0.015264     -0.003128
     -0.65554      5.02738      6.37057        -0.000159      0.008293     -0.006317
     -0.61745      1.96883      6.46834        -0.005186      0.014936      0.000034
     -0.58024      1.97470      3.34919         0.006507      0.004685      0.009701
      0.72860     -1.94343      8.22818         0.008073      0.007543      0.001200
      0.75450     -1.94407     11.44180         0.002870     -0.000822      0.006368
      0.90575     -4.99754      8.31592         0.035309      0.011761     -0.002276
      2.10894      0.26012      3.34734         0.031339      0.027666      0.008879
      4.94369      1.88187      6.46267         0.026801     -0.000680      0.000448
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13493260 eV

  ML energy  without entropy=     -320.13493260  ML energy(sigma->0) =     -320.13493260

      MLFF:  cpu time      0.0178: real time      0.0180
     LOOP+:  cpu time      0.0178: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.96458591 E(eV): -.32013493E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      548  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.40325   -11.91856   -11.88538     1.58309    -0.73946     0.00825
  in kB     -24.69895   -23.73377   -23.66770     3.15245    -1.47250     0.01644
  external pressure =      -24.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.03 kB
  Total+kin.   -24.699     -23.734     -23.668       3.153      -1.473       0.017
  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)
 -----------------------------------------------------------------------------------
      2.13677      0.25747      6.57063         0.010873      0.028611      0.010647
     -3.90841      2.51150      9.47630        -0.160643     -0.044853     -0.096603
      1.39032     -1.90015      4.83971        -0.027248      0.024539      0.002973
      0.36377     -1.82176      5.22094        -0.004468      0.013556      0.005748
      1.40018     -2.29103      3.82152        -0.016162      0.007520      0.000015
      2.00366     -2.51931      5.50020        -0.009279     -0.001434     -0.003790
     -1.05324      5.10591      4.80701        -0.004267     -0.005159     -0.003263
     -4.20326     -3.38374      7.78062         0.001551      0.000526     -0.005932
     -3.33089     -0.87732      7.86820        -0.000820      0.006881      0.007070
     -1.72189      0.08886      9.78849         0.020252     -0.015106     -0.001840
     -1.74369      1.33251      2.43385         0.010382     -0.006991      0.003296
     -1.69648      1.09584      7.33186         0.010866     -0.004098      0.004639
     -1.06540      1.91627      4.89577        -0.011389      0.013709      0.001614
     -0.77600      3.52617      6.96995        -0.008991      0.007153      0.003543
     -0.73380     -1.35361      7.76839        -0.001843     -0.016693     -0.013571
     -0.52726     -1.05548     11.91658         0.000797     -0.008249      0.015039
     -4.71195      1.72887      9.69574        -0.085847     -0.140170      0.055270
      0.73890     -3.49911      7.72166         0.041857      0.006985     -0.003033
      0.84831      5.56631      6.65198         0.006080     -0.009952     -0.010723
      0.76959      1.09843      3.12354         0.005881      0.002828      0.023852
      0.87282     -1.86084      9.83671        -0.016113      0.002644      0.002539
      0.87935      1.43228      6.64413         0.002863      0.015682     -0.015164
      1.50892     -4.92480      9.81300         0.019926     -0.003432      0.000909
      1.92698     -1.12889      7.55560        -0.002136      0.024920      0.013911
      1.98406     -0.53931      4.84373         0.028530      0.002859      0.003304
     -2.09161      1.03542     12.23860        -0.000123     -0.005552     -0.008951
     -5.85018     -1.33203      7.23383         0.006054      0.001900     -0.007613
     -1.72903      5.99171      7.13386         0.016879      0.023128     -0.002941
      3.39764      1.20129      3.45929         0.008541      0.028161      0.003767
      3.70599      0.89926      6.58571         0.009568      0.007765      0.004374
      4.54360      3.38686      6.99068         0.015538     -0.001733      0.002799
     -4.60139     -1.84326      8.14010         0.003425      0.000515     -0.003689
     -1.86455     -0.26676      8.19654         0.013725     -0.014363     -0.003014
     -1.86094     -0.31450     11.36234         0.010443     -0.015216     -0.003135
     -0.65554      5.02740      6.37055        -0.000150      0.008262     -0.006281
     -0.61746      1.96888      6.46834        -0.005105      0.014905      0.000037
     -0.58022      1.97471      3.34922         0.006549      0.004702      0.009685
      0.72862     -1.94340      8.22818         0.008042      0.007572      0.001170
      0.75451     -1.94407     11.44182         0.002905     -0.000811      0.006337
      0.90586     -4.99750      8.31591         0.035115      0.011747     -0.002352
      2.10904      0.26021      3.34737         0.031195      0.027444      0.008959
      4.94377      1.88187      6.46268         0.026747     -0.000699      0.000397
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13547985 eV

  ML energy  without entropy=     -320.13547985  ML energy(sigma->0) =     -320.13547985

      MLFF:  cpu time      0.0132: real time      0.0146
     LOOP+:  cpu time      0.0132: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.96657526 E(eV): -.32013548E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      549  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.40542   -11.92580   -11.88958     1.58326    -0.73963     0.00940
  in kB     -24.70327   -23.74818   -23.67606     3.15279    -1.47284     0.01872
  external pressure =      -24.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.04 kB
  Total+kin.   -24.703     -23.748     -23.676       3.153      -1.473       0.019
  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)
 -----------------------------------------------------------------------------------
      2.13680      0.25756      6.57066         0.010817      0.028465      0.010462
     -3.90959      2.51117      9.47559        -0.160291     -0.044629     -0.096367
      1.39013     -1.89997      4.83973        -0.027431      0.024372      0.002882
      0.36364     -1.82136      5.22111        -0.004532      0.013500      0.005669
      1.39971     -2.29081      3.82152        -0.016140      0.007476     -0.000003
      2.00339     -2.51935      5.50009        -0.009354     -0.001455     -0.003771
     -1.05327      5.10588      4.80699        -0.004302     -0.005057     -0.003230
     -4.20325     -3.38374      7.78059         0.001588      0.000569     -0.005826
     -3.33090     -0.87729      7.86824        -0.000836      0.006939      0.007096
     -1.72178      0.08878      9.78847         0.020193     -0.014978     -0.001821
     -1.74363      1.33247      2.43387         0.010423     -0.006939      0.003218
     -1.69642      1.09582      7.33189         0.010876     -0.004033      0.004680
     -1.06546      1.91634      4.89578        -0.011334      0.013635      0.001613
     -0.77604      3.52621      6.96996        -0.008994      0.007130      0.003527
     -0.73381     -1.35370      7.76832        -0.001867     -0.016637     -0.013502
     -0.52725     -1.05553     11.91666         0.000816     -0.008208      0.014980
     -4.71243      1.72810      9.69604        -0.084962     -0.139930      0.055406
      0.73913     -3.49907      7.72165         0.041801      0.006996     -0.003077
      0.84834      5.56625      6.65192         0.006086     -0.009956     -0.010725
      0.76963      1.09844      3.12367         0.005883      0.002815      0.023837
      0.87273     -1.86083      9.83672        -0.016095      0.002613      0.002519
      0.87937      1.43237      6.64404         0.002904      0.015673     -0.015139
      1.50903     -4.92482      9.81301         0.019812     -0.003429      0.000858
      1.92696     -1.12876      7.55568        -0.002144      0.024878      0.013863
      1.98422     -0.53929      4.84375         0.028241      0.002685      0.003288
     -2.09161      1.03538     12.23855        -0.000182     -0.005523     -0.008974
     -5.85015     -1.33202      7.23379         0.006061      0.001924     -0.007612
     -1.72894      5.99184      7.13385         0.016832      0.022987     -0.002861
      3.39769      1.20145      3.45931         0.008470      0.028051      0.003749
      3.70605      0.89931      6.58574         0.009529      0.007741      0.004304
      4.54369      3.38685      6.99070         0.015573     -0.001728      0.002801
     -4.60138     -1.84326      8.14008         0.003413      0.000603     -0.003613
     -1.86451     -0.26681      8.19653         0.013685     -0.014242     -0.002957
     -1.86091     -0.31454     11.36233         0.010425     -0.015169     -0.003141
     -0.65555      5.02743      6.37053        -0.000141      0.008232     -0.006247
     -0.61748      1.96893      6.46834        -0.005025      0.014873      0.000039
     -0.58020      1.97473      3.34925         0.006589      0.004718      0.009669
      0.72865     -1.94338      8.22818         0.008011      0.007599      0.001141
      0.75452     -1.94408     11.44184         0.002939     -0.000799      0.006307
      0.90597     -4.99747      8.31590         0.034921      0.011732     -0.002426
      2.10914      0.26030      3.34740         0.031050      0.027224      0.009036
      4.94386      1.88187      6.46268         0.026692     -0.000717      0.000347
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13602509 eV

  ML energy  without entropy=     -320.13602509  ML energy(sigma->0) =     -320.13602509

      MLFF:  cpu time      0.0161: real time      0.0163
     LOOP+:  cpu time      0.0161: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.96856335 E(eV): -.32013603E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      550  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.40762   -11.93306   -11.89377     1.58341    -0.73980     0.01054
  in kB     -24.70764   -23.76263   -23.68440     3.15309    -1.47318     0.02100
  external pressure =      -24.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.05 kB
  Total+kin.   -24.707     -23.762     -23.684       3.153      -1.473       0.021
  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)
 -----------------------------------------------------------------------------------
      2.13684      0.25765      6.57070         0.010762      0.028319      0.010279
     -3.91077      2.51084      9.47488        -0.159939     -0.044407     -0.096133
      1.38993     -1.89979      4.83975        -0.027611      0.024207      0.002792
      0.36351     -1.82096      5.22128        -0.004595      0.013446      0.005591
      1.39923     -2.29059      3.82152        -0.016117      0.007432     -0.000021
      2.00312     -2.51939      5.49998        -0.009429     -0.001474     -0.003752
     -1.05329      5.10585      4.80697        -0.004338     -0.004956     -0.003198
     -4.20324     -3.38374      7.78056         0.001625      0.000611     -0.005720
     -3.33090     -0.87725      7.86828        -0.000852      0.006997      0.007121
     -1.72167      0.08870      9.78846         0.020134     -0.014851     -0.001803
     -1.74358      1.33243      2.43388         0.010463     -0.006887      0.003139
     -1.69636      1.09579      7.33191         0.010886     -0.003968      0.004720
     -1.06553      1.91642      4.89579        -0.011281      0.013561      0.001612
     -0.77609      3.52625      6.96998        -0.008997      0.007107      0.003512
     -0.73382     -1.35379      7.76824        -0.001891     -0.016581     -0.013434
     -0.52725     -1.05557     11.91674         0.000835     -0.008167      0.014922
     -4.71290      1.72733      9.69634        -0.084079     -0.139691      0.055542
      0.73936     -3.49903      7.72163         0.041743      0.007006     -0.003119
      0.84838      5.56620      6.65186         0.006093     -0.009960     -0.010728
      0.76966      1.09846      3.12380         0.005885      0.002802      0.023821
      0.87264     -1.86081      9.83674        -0.016076      0.002583      0.002501
      0.87938      1.43246      6.64396         0.002945      0.015664     -0.015115
      1.50914     -4.92484      9.81301         0.019699     -0.003425      0.000808
      1.92695     -1.12862      7.55576        -0.002153      0.024836      0.013815
      1.98438     -0.53927      4.84377         0.027953      0.002513      0.003271
     -2.09161      1.03535     12.23850        -0.000241     -0.005494     -0.008996
     -5.85011     -1.33201      7.23374         0.006069      0.001949     -0.007610
     -1.72885      5.99197      7.13383         0.016784      0.022846     -0.002782
      3.39773      1.20160      3.45933         0.008399      0.027941      0.003733
      3.70610      0.89935      6.58576         0.009491      0.007717      0.004234
      4.54377      3.38684      6.99071         0.015605     -0.001722      0.002803
     -4.60137     -1.84326      8.14007         0.003400      0.000690     -0.003537
     -1.86446     -0.26685      8.19652         0.013646     -0.014123     -0.002901
     -1.86088     -0.31459     11.36232         0.010407     -0.015121     -0.003148
     -0.65555      5.02745      6.37051        -0.000131      0.008202     -0.006213
     -0.61750      1.96897      6.46834        -0.004946      0.014840      0.000040
     -0.58018      1.97474      3.34928         0.006629      0.004735      0.009652
      0.72867     -1.94336      8.22819         0.007979      0.007625      0.001112
      0.75452     -1.94408     11.44186         0.002974     -0.000787      0.006278
      0.90608     -4.99743      8.31590         0.034727      0.011716     -0.002498
      2.10923      0.26038      3.34742         0.030906      0.027006      0.009112
      4.94394      1.88187      6.46268         0.026638     -0.000734      0.000296
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13656835 eV

  ML energy  without entropy=     -320.13656835  ML energy(sigma->0) =     -320.13656835

      MLFF:  cpu time      0.0100: real time      0.0243
     LOOP+:  cpu time      0.0100: real time      0.0243

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.97055021 E(eV): -.32013657E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      551  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.40984   -11.94033   -11.89794     1.58354    -0.73996     0.01168
  in kB     -24.71207   -23.77712   -23.69271     3.15335    -1.47350     0.02326
  external pressure =      -24.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.06 kB
  Total+kin.   -24.712     -23.777     -23.693       3.153      -1.474       0.023
  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)
 -----------------------------------------------------------------------------------
      2.13687      0.25775      6.57073         0.010708      0.028175      0.010098
     -3.91195      2.51051      9.47417        -0.159589     -0.044187     -0.095901
      1.38973     -1.89960      4.83977        -0.027788      0.024044      0.002703
      0.36337     -1.82057      5.22145        -0.004657      0.013392      0.005514
      1.39876     -2.29037      3.82152        -0.016094      0.007388     -0.000038
      2.00284     -2.51944      5.49986        -0.009503     -0.001493     -0.003732
     -1.05331      5.10582      4.80695        -0.004372     -0.004855     -0.003166
     -4.20323     -3.38374      7.78052         0.001662      0.000653     -0.005615
     -3.33091     -0.87721      7.86832        -0.000868      0.007054      0.007145
     -1.72156      0.08861      9.78845         0.020076     -0.014725     -0.001784
     -1.74352      1.33239      2.43390         0.010502     -0.006835      0.003062
     -1.69630      1.09577      7.33194         0.010896     -0.003904      0.004760
     -1.06559      1.91649      4.89580        -0.011229      0.013487      0.001610
     -0.77614      3.52629      6.97000        -0.008999      0.007083      0.003495
     -0.73383     -1.35388      7.76817        -0.001914     -0.016525     -0.013366
     -0.52724     -1.05562     11.91683         0.000853     -0.008126      0.014864
     -4.71337      1.72655      9.69665        -0.083200     -0.139451      0.055679
      0.73959     -3.49899      7.72161         0.041683      0.007016     -0.003161
      0.84841      5.56614      6.65180         0.006099     -0.009964     -0.010731
      0.76969      1.09848      3.12393         0.005886      0.002789      0.023803
      0.87255     -1.86080      9.83675        -0.016057      0.002553      0.002482
      0.87940      1.43254      6.64388         0.002985      0.015655     -0.015091
      1.50925     -4.92486      9.81302         0.019587     -0.003420      0.000758
      1.92694     -1.12848      7.55583        -0.002162      0.024793      0.013768
      1.98453     -0.53926      4.84378         0.027667      0.002345      0.003255
     -2.09161      1.03532     12.23845        -0.000300     -0.005466     -0.009018
     -5.85008     -1.33200      7.23370         0.006077      0.001972     -0.007608
     -1.72875      5.99209      7.13381         0.016737      0.022707     -0.002704
      3.39778      1.20176      3.45935         0.008328      0.027830      0.003719
      3.70615      0.89939      6.58579         0.009454      0.007692      0.004164
      4.54386      3.38684      6.99073         0.015637     -0.001717      0.002804
     -4.60136     -1.84326      8.14006         0.003388      0.000777     -0.003462
     -1.86442     -0.26690      8.19651         0.013607     -0.014005     -0.002845
     -1.86085     -0.31464     11.36231         0.010389     -0.015074     -0.003154
     -0.65555      5.02748      6.37049        -0.000122      0.008172     -0.006180
     -0.61751      1.96902      6.46834        -0.004868      0.014807      0.000042
     -0.58016      1.97476      3.34931         0.006667      0.004752      0.009636
      0.72870     -1.94333      8.22819         0.007948      0.007650      0.001084
      0.75453     -1.94408     11.44188         0.003008     -0.000776      0.006248
      0.90619     -4.99739      8.31589         0.034533      0.011700     -0.002570
      2.10933      0.26047      3.34745         0.030761      0.026790      0.009186
      4.94402      1.88186      6.46268         0.026583     -0.000751      0.000246
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13710963 eV

  ML energy  without entropy=     -320.13710963  ML energy(sigma->0) =     -320.13710963

      MLFF:  cpu time      0.0099: real time      0.0200
     LOOP+:  cpu time      0.0099: real time      0.0200

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.97253583 E(eV): -.32013711E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      552  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.41209   -11.94762   -11.90210     1.58366    -0.74012     0.01281
  in kB     -24.71656   -23.79164   -23.70100     3.15359    -1.47382     0.02551
  external pressure =      -24.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.07 kB
  Total+kin.   -24.716     -23.791     -23.701       3.154      -1.474       0.026
  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)
 -----------------------------------------------------------------------------------
      2.13691      0.25784      6.57077         0.010655      0.028031      0.009920
     -3.91314      2.51018      9.47346        -0.159240     -0.043970     -0.095671
      1.38952     -1.89943      4.83979        -0.027963      0.023884      0.002616
      0.36324     -1.82017      5.22161        -0.004719      0.013339      0.005437
      1.39828     -2.29015      3.82152        -0.016070      0.007344     -0.000055
      2.00256     -2.51948      5.49975        -0.009576     -0.001512     -0.003712
     -1.05334      5.10579      4.80693        -0.004407     -0.004755     -0.003134
     -4.20322     -3.38373      7.78049         0.001698      0.000695     -0.005510
     -3.33091     -0.87717      7.86836        -0.000883      0.007110      0.007169
     -1.72144      0.08853      9.78844         0.020018     -0.014600     -0.001765
     -1.74346      1.33235      2.43392         0.010540     -0.006782      0.002984
     -1.69624      1.09575      7.33197         0.010907     -0.003840      0.004798
     -1.06565      1.91657      4.89580        -0.011178      0.013413      0.001608
     -0.77619      3.52633      6.97002        -0.009001      0.007060      0.003479
     -0.73384     -1.35398      7.76809        -0.001937     -0.016470     -0.013298
     -0.52724     -1.05567     11.91691         0.000872     -0.008085      0.014806
     -4.71384      1.72578      9.69696        -0.082323     -0.139211      0.055815
      0.73982     -3.49896      7.72160         0.041619      0.007024     -0.003201
      0.84845      5.56609      6.65175         0.006106     -0.009968     -0.010733
      0.76972      1.09849      3.12406         0.005886      0.002777      0.023784
      0.87246     -1.86079      9.83677        -0.016037      0.002523      0.002463
      0.87941      1.43263      6.64379         0.003025      0.015645     -0.015067
      1.50936     -4.92488      9.81302         0.019477     -0.003415      0.000708
      1.92693     -1.12834      7.55591        -0.002170      0.024750      0.013721
      1.98469     -0.53924      4.84380         0.027383      0.002179      0.003238
     -2.09161      1.03529     12.23840        -0.000358     -0.005438     -0.009039
     -5.85004     -1.33199      7.23366         0.006084      0.001996     -0.007606
     -1.72866      5.99222      7.13380         0.016689      0.022569     -0.002628
      3.39783      1.20191      3.45937         0.008258      0.027718      0.003706
      3.70620      0.89944      6.58581         0.009418      0.007668      0.004095
      4.54395      3.38683      6.99075         0.015667     -0.001712      0.002805
     -4.60135     -1.84326      8.14005         0.003376      0.000863     -0.003388
     -1.86438     -0.26694      8.19650         0.013568     -0.013887     -0.002789
     -1.86081     -0.31469     11.36230         0.010370     -0.015026     -0.003159
     -0.65555      5.02751      6.37047        -0.000113      0.008142     -0.006147
     -0.61753      1.96907      6.46834        -0.004790      0.014774      0.000042
     -0.58014      1.97477      3.34934         0.006704      0.004768      0.009619
      0.72872     -1.94331      8.22819         0.007916      0.007674      0.001056
      0.75454     -1.94408     11.44190         0.003041     -0.000764      0.006219
      0.90630     -4.99736      8.31588         0.034340      0.011683     -0.002639
      2.10943      0.26055      3.34748         0.030617      0.026576      0.009257
      4.94411      1.88186      6.46268         0.026528     -0.000767      0.000195
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13764896 eV

  ML energy  without entropy=     -320.13764896  ML energy(sigma->0) =     -320.13764896

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.97452023 E(eV): -.32013765E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      553  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.41437   -11.95493   -11.90625     1.58376    -0.74028     0.01393
  in kB     -24.72110   -23.80619   -23.70926     3.15378    -1.47414     0.02774
  external pressure =      -24.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.08 kB
  Total+kin.   -24.721     -23.806     -23.709       3.154      -1.474       0.028
  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)
 -----------------------------------------------------------------------------------
      2.13695      0.25793      6.57080         0.010602      0.027889      0.009745
     -3.91432      2.50985      9.47275        -0.158892     -0.043756     -0.095443
      1.38932     -1.89925      4.83981        -0.028135      0.023726      0.002530
      0.36310     -1.81977      5.22178        -0.004780      0.013286      0.005360
      1.39780     -2.28993      3.82152        -0.016045      0.007300     -0.000072
      2.00228     -2.51952      5.49964        -0.009648     -0.001529     -0.003692
     -1.05336      5.10577      4.80692        -0.004441     -0.004655     -0.003102
     -4.20321     -3.38373      7.78046         0.001733      0.000737     -0.005405
     -3.33092     -0.87713      7.86840        -0.000897      0.007165      0.007192
     -1.72133      0.08845      9.78843         0.019960     -0.014477     -0.001747
     -1.74340      1.33232      2.43394         0.010577     -0.006730      0.002908
     -1.69618      1.09573      7.33199         0.010917     -0.003777      0.004835
     -1.06571      1.91665      4.89581        -0.011128      0.013339      0.001606
     -0.77624      3.52637      6.97004        -0.009001      0.007037      0.003462
     -0.73385     -1.35407      7.76802        -0.001959     -0.016414     -0.013230
     -0.52723     -1.05571     11.91699         0.000890     -0.008044      0.014749
     -4.71431      1.72500      9.69727        -0.081449     -0.138972      0.055951
      0.74005     -3.49892      7.72158         0.041554      0.007033     -0.003241
      0.84848      5.56603      6.65169         0.006112     -0.009972     -0.010736
      0.76976      1.09851      3.12420         0.005886      0.002765      0.023764
      0.87237     -1.86077      9.83678        -0.016016      0.002492      0.002445
      0.87943      1.43272      6.64371         0.003065      0.015636     -0.015044
      1.50947     -4.92490      9.81302         0.019368     -0.003409      0.000659
      1.92692     -1.12821      7.55599        -0.002179      0.024706      0.013674
      1.98484     -0.53923      4.84382         0.027101      0.002016      0.003222
     -2.09161      1.03526     12.23835        -0.000417     -0.005411     -0.009059
     -5.85001     -1.33198      7.23362         0.006091      0.002019     -0.007604
     -1.72857      5.99235      7.13378         0.016641      0.022432     -0.002552
      3.39787      1.20207      3.45939         0.008189      0.027606      0.003694
      3.70626      0.89948      6.58583         0.009382      0.007642      0.004025
      4.54403      3.38682      6.99076         0.015697     -0.001706      0.002806
     -4.60134     -1.84325      8.14004         0.003365      0.000949     -0.003314
     -1.86433     -0.26699      8.19649         0.013530     -0.013771     -0.002734
     -1.86078     -0.31473     11.36229         0.010352     -0.014980     -0.003165
     -0.65555      5.02753      6.37045        -0.000103      0.008113     -0.006114
     -0.61754      1.96912      6.46834        -0.004713      0.014740      0.000042
     -0.58012      1.97479      3.34937         0.006740      0.004785      0.009602
      0.72875     -1.94329      8.22820         0.007883      0.007697      0.001029
      0.75455     -1.94409     11.44192         0.003074     -0.000753      0.006190
      0.90641     -4.99732      8.31587         0.034148      0.011665     -0.002707
      2.10953      0.26064      3.34751         0.030472      0.026364      0.009327
      4.94419      1.88186      6.46268         0.026473     -0.000783      0.000144
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13818634 eV

  ML energy  without entropy=     -320.13818634  ML energy(sigma->0) =     -320.13818634

      MLFF:  cpu time      0.0100: real time      0.0216
     LOOP+:  cpu time      0.0100: real time      0.0216

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.97650342 E(eV): -.32013819E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      554  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.41668   -11.96225   -11.91039     1.58384    -0.74043     0.01505
  in kB     -24.72570   -23.82078   -23.71750     3.15395    -1.47444     0.02997
  external pressure =      -24.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.09 kB
  Total+kin.   -24.725     -23.821     -23.717       3.154      -1.474       0.030
  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)
 -----------------------------------------------------------------------------------
      2.13698      0.25803      6.57083         0.010550      0.027747      0.009571
     -3.91550      2.50953      9.47204        -0.158545     -0.043544     -0.095218
      1.38911     -1.89907      4.83983        -0.028304      0.023571      0.002445
      0.36296     -1.81937      5.22194        -0.004840      0.013234      0.005284
      1.39733     -2.28971      3.82152        -0.016020      0.007257     -0.000088
      2.00200     -2.51957      5.49953        -0.009720     -0.001546     -0.003671
     -1.05339      5.10574      4.80690        -0.004475     -0.004556     -0.003071
     -4.20320     -3.38373      7.78043         0.001769      0.000779     -0.005301
     -3.33092     -0.87709      7.86844        -0.000911      0.007219      0.007214
     -1.72122      0.08837      9.78842         0.019902     -0.014354     -0.001729
     -1.74334      1.33228      2.43395         0.010614     -0.006677      0.002831
     -1.69612      1.09570      7.33202         0.010928     -0.003715      0.004872
     -1.06578      1.91672      4.89582        -0.011078      0.013265      0.001604
     -0.77629      3.52641      6.97006        -0.009001      0.007014      0.003444
     -0.73386     -1.35416      7.76794        -0.001981     -0.016358     -0.013163
     -0.52723     -1.05576     11.91707         0.000909     -0.008003      0.014692
     -4.71477      1.72423      9.69758        -0.080578     -0.138732      0.056087
      0.74028     -3.49888      7.72156         0.041486      0.007040     -0.003279
      0.84851      5.56598      6.65163         0.006118     -0.009976     -0.010738
      0.76979      1.09852      3.12433         0.005886      0.002753      0.023742
      0.87228     -1.86076      9.83679        -0.015994      0.002462      0.002427
      0.87945      1.43280      6.64362         0.003104      0.015626     -0.015021
      1.50957     -4.92492      9.81303         0.019260     -0.003403      0.000611
      1.92690     -1.12807      7.55606        -0.002188      0.024662      0.013627
      1.98500     -0.53922      4.84384         0.026822      0.001856      0.003205
     -2.09162      1.03523     12.23830        -0.000475     -0.005384     -0.009078
     -5.84998     -1.33197      7.23357         0.006098      0.002042     -0.007601
     -1.72847      5.99247      7.13377         0.016594      0.022296     -0.002478
      3.39792      1.20222      3.45941         0.008120      0.027494      0.003684
      3.70631      0.89952      6.58586         0.009346      0.007617      0.003955
      4.54412      3.38681      6.99078         0.015725     -0.001701      0.002807
     -4.60132     -1.84325      8.14003         0.003354      0.001034     -0.003241
     -1.86429     -0.26703      8.19648         0.013492     -0.013655     -0.002679
     -1.86075     -0.31478     11.36228         0.010333     -0.014933     -0.003170
     -0.65555      5.02756      6.37043        -0.000094      0.008083     -0.006083
     -0.61756      1.96916      6.46834        -0.004636      0.014706      0.000042
     -0.58010      1.97480      3.34940         0.006774      0.004801      0.009586
      0.72877     -1.94326      8.22820         0.007851      0.007718      0.001003
      0.75456     -1.94409     11.44194         0.003107     -0.000742      0.006161
      0.90652     -4.99728      8.31587         0.033955      0.011646     -0.002774
      2.10962      0.26072      3.34754         0.030327      0.026154      0.009395
      4.94428      1.88186      6.46268         0.026418     -0.000798      0.000094
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13872179 eV

  ML energy  without entropy=     -320.13872179  ML energy(sigma->0) =     -320.13872179

      MLFF:  cpu time      0.0101: real time      0.0136
     LOOP+:  cpu time      0.0101: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.97848540 E(eV): -.32013872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      555  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.41902   -11.96959   -11.91451     1.58391    -0.74058     0.01616
  in kB     -24.73035   -23.83540   -23.72570     3.15408    -1.47474     0.03219
  external pressure =      -24.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.10 kB
  Total+kin.   -24.730     -23.835     -23.726       3.154      -1.475       0.032
  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)
 -----------------------------------------------------------------------------------
      2.13702      0.25812      6.57087         0.010499      0.027607      0.009400
     -3.91668      2.50920      9.47133        -0.158199     -0.043334     -0.094994
      1.38890     -1.89889      4.83985        -0.028471      0.023418      0.002361
      0.36282     -1.81898      5.22210        -0.004900      0.013183      0.005208
      1.39685     -2.28949      3.82152        -0.015994      0.007214     -0.000103
      2.00172     -2.51961      5.49942        -0.009791     -0.001562     -0.003650
     -1.05341      5.10571      4.80688        -0.004509     -0.004457     -0.003040
     -4.20319     -3.38372      7.78040         0.001804      0.000820     -0.005197
     -3.33093     -0.87705      7.86848        -0.000925      0.007273      0.007236
     -1.72111      0.08829      9.78841         0.019845     -0.014233     -0.001710
     -1.74329      1.33224      2.43397         0.010649     -0.006624      0.002756
     -1.69606      1.09568      7.33205         0.010938     -0.003654      0.004908
     -1.06584      1.91679      4.89583        -0.011030      0.013191      0.001602
     -0.77634      3.52645      6.97008        -0.009000      0.006991      0.003427
     -0.73387     -1.35425      7.76787        -0.002003     -0.016303     -0.013096
     -0.52722     -1.05580     11.91716         0.000927     -0.007961      0.014634
     -4.71522      1.72345      9.69789        -0.079710     -0.138493      0.056223
      0.74052     -3.49884      7.72154         0.041415      0.007047     -0.003317
      0.84855      5.56592      6.65157         0.006125     -0.009980     -0.010740
      0.76982      1.09854      3.12446         0.005885      0.002742      0.023719
      0.87219     -1.86074      9.83681        -0.015972      0.002432      0.002410
      0.87946      1.43289      6.64354         0.003143      0.015615     -0.014999
      1.50968     -4.92494      9.81303         0.019154     -0.003396      0.000562
      1.92689     -1.12793      7.55614        -0.002197      0.024617      0.013581
      1.98515     -0.53921      4.84386         0.026544      0.001699      0.003189
     -2.09162      1.03520     12.23825        -0.000534     -0.005357     -0.009097
     -5.84994     -1.33195      7.23353         0.006105      0.002065     -0.007599
     -1.72838      5.99260      7.13375         0.016546      0.022161     -0.002405
      3.39797      1.20238      3.45943         0.008052      0.027382      0.003675
      3.70636      0.89956      6.58588         0.009311      0.007591      0.003886
      4.54421      3.38680      6.99079         0.015751     -0.001696      0.002808
     -4.60131     -1.84325      8.14002         0.003342      0.001118     -0.003169
     -1.86425     -0.26707      8.19647         0.013455     -0.013541     -0.002625
     -1.86071     -0.31483     11.36227         0.010315     -0.014886     -0.003175
     -0.65555      5.02758      6.37042        -0.000084      0.008054     -0.006051
     -0.61757      1.96921      6.46834        -0.004560      0.014672      0.000041
     -0.58008      1.97482      3.34943         0.006807      0.004818      0.009569
      0.72880     -1.94324      8.22820         0.007818      0.007739      0.000977
      0.75457     -1.94409     11.44196         0.003139     -0.000730      0.006133
      0.90663     -4.99725      8.31586         0.033763      0.011627     -0.002840
      2.10972      0.26081      3.34757         0.030182      0.025947      0.009461
      4.94436      1.88186      6.46268         0.026363     -0.000813      0.000043
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13925534 eV

  ML energy  without entropy=     -320.13925534  ML energy(sigma->0) =     -320.13925534

      MLFF:  cpu time      0.0099: real time      0.0186
     LOOP+:  cpu time      0.0099: real time      0.0186

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.98046618 E(eV): -.32013926E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      556  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.42138   -11.97695   -11.91862     1.58395    -0.74073     0.01727
  in kB     -24.73505   -23.85005   -23.73388     3.15417    -1.47503     0.03439
  external pressure =      -24.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.11 kB
  Total+kin.   -24.735     -23.850     -23.734       3.154      -1.475       0.034
  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)
 -----------------------------------------------------------------------------------
      2.13705      0.25821      6.57090         0.010448      0.027467      0.009231
     -3.91786      2.50888      9.47062        -0.157854     -0.043127     -0.094772
      1.38869     -1.89872      4.83987        -0.028636      0.023267      0.002278
      0.36268     -1.81858      5.22226        -0.004959      0.013132      0.005133
      1.39637     -2.28928      3.82152        -0.015968      0.007171     -0.000119
      2.00143     -2.51966      5.49931        -0.009860     -0.001578     -0.003629
     -1.05344      5.10569      4.80686        -0.004542     -0.004359     -0.003009
     -4.20318     -3.38372      7.78037         0.001839      0.000861     -0.005094
     -3.33093     -0.87701      7.86852        -0.000938      0.007325      0.007257
     -1.72100      0.08820      9.78841         0.019788     -0.014112     -0.001692
     -1.74323      1.33220      2.43399         0.010683     -0.006571      0.002680
     -1.69600      1.09566      7.33207         0.010948     -0.003594      0.004944
     -1.06590      1.91687      4.89584        -0.010983      0.013117      0.001599
     -0.77639      3.52648      6.97010        -0.008999      0.006968      0.003409
     -0.73388     -1.35434      7.76780        -0.002024     -0.016247     -0.013029
     -0.52722     -1.05585     11.91724         0.000946     -0.007920      0.014578
     -4.71568      1.72268      9.69820        -0.078844     -0.138253      0.056358
      0.74075     -3.49880      7.72153         0.041343      0.007053     -0.003354
      0.84858      5.56587      6.65151         0.006131     -0.009984     -0.010742
      0.76985      1.09855      3.12459         0.005883      0.002731      0.023694
      0.87210     -1.86073      9.83682        -0.015949      0.002402      0.002392
      0.87948      1.43298      6.64346         0.003182      0.015605     -0.014976
      1.50979     -4.92496      9.81304         0.019049     -0.003389      0.000514
      1.92688     -1.12779      7.55621        -0.002206      0.024572      0.013535
      1.98530     -0.53920      4.84387         0.026268      0.001544      0.003172
     -2.09162      1.03517     12.23820        -0.000592     -0.005331     -0.009115
     -5.84991     -1.33194      7.23349         0.006112      0.002088     -0.007596
     -1.72829      5.99272      7.13374         0.016499      0.022027     -0.002333
      3.39801      1.20253      3.45945         0.007984      0.027269      0.003668
      3.70641      0.89961      6.58590         0.009277      0.007565      0.003816
      4.54429      3.38679      6.99081         0.015777     -0.001690      0.002808
     -4.60130     -1.84324      8.14001         0.003331      0.001203     -0.003097
     -1.86420     -0.26712      8.19646         0.013417     -0.013427     -0.002571
     -1.86068     -0.31488     11.36226         0.010296     -0.014840     -0.003180
     -0.65555      5.02761      6.37040        -0.000074      0.008025     -0.006020
     -0.61759      1.96926      6.46834        -0.004484      0.014638      0.000039
     -0.58006      1.97483      3.34946         0.006839      0.004834      0.009551
      0.72882     -1.94321      8.22821         0.007785      0.007758      0.000952
      0.75458     -1.94409     11.44198         0.003171     -0.000719      0.006104
      0.90674     -4.99721      8.31585         0.033571      0.011607     -0.002904
      2.10982      0.26089      3.34760         0.030036      0.025741      0.009526
      4.94445      1.88185      6.46268         0.026308     -0.000827     -0.000008
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.13978698 eV

  ML energy  without entropy=     -320.13978698  ML energy(sigma->0) =     -320.13978698

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.98244578 E(eV): -.32013979E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      557  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.42377   -11.98433   -11.92271     1.58398    -0.74087     0.01837
  in kB     -24.73981   -23.86474   -23.74204     3.15423    -1.47531     0.03659
  external pressure =      -24.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.12 kB
  Total+kin.   -24.739     -23.865     -23.742       3.154      -1.475       0.037
  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)
 -----------------------------------------------------------------------------------
      2.13709      0.25830      6.57093         0.010398      0.027328      0.009065
     -3.91904      2.50855      9.46992        -0.157510     -0.042923     -0.094553
      1.38848     -1.89854      4.83989        -0.028797      0.023118      0.002197
      0.36254     -1.81819      5.22242        -0.005017      0.013082      0.005058
      1.39590     -2.28906      3.82151        -0.015941      0.007128     -0.000134
      2.00114     -2.51970      5.49920        -0.009929     -0.001593     -0.003608
     -1.05346      5.10566      4.80685        -0.004575     -0.004261     -0.002979
     -4.20317     -3.38371      7.78034         0.001873      0.000901     -0.004991
     -3.33094     -0.87697      7.86856        -0.000951      0.007377      0.007278
     -1.72089      0.08813      9.78840         0.019731     -0.013993     -0.001674
     -1.74317      1.33217      2.43400         0.010717     -0.006518      0.002606
     -1.69594      1.09564      7.33210         0.010958     -0.003534      0.004979
     -1.06596      1.91694      4.89585        -0.010936      0.013043      0.001596
     -0.77644      3.52652      6.97012        -0.008996      0.006945      0.003390
     -0.73389     -1.35443      7.76772        -0.002045     -0.016192     -0.012962
     -0.52721     -1.05589     11.91732         0.000964     -0.007879      0.014521
     -4.71612      1.72190      9.69851        -0.077982     -0.138014      0.056494
      0.74098     -3.49876      7.72151         0.041268      0.007059     -0.003389
      0.84862      5.56581      6.65145         0.006137     -0.009988     -0.010744
      0.76989      1.09857      3.12473         0.005881      0.002720      0.023668
      0.87202     -1.86072      9.83683        -0.015926      0.002372      0.002375
      0.87950      1.43307      6.64337         0.003220      0.015594     -0.014955
      1.50990     -4.92497      9.81304         0.018945     -0.003381      0.000467
      1.92687     -1.12765      7.55629        -0.002215      0.024527      0.013489
      1.98545     -0.53919      4.84389         0.025993      0.001392      0.003156
     -2.09162      1.03514     12.23815        -0.000650     -0.005306     -0.009133
     -5.84988     -1.33193      7.23345         0.006119      0.002110     -0.007593
     -1.72820      5.99285      7.13373         0.016451      0.021894     -0.002262
      3.39806      1.20268      3.45948         0.007917      0.027156      0.003662
      3.70647      0.89965      6.58592         0.009243      0.007539      0.003747
      4.54438      3.38678      6.99082         0.015801     -0.001685      0.002808
     -4.60129     -1.84324      8.14000         0.003321      0.001286     -0.003025
     -1.86416     -0.26716      8.19646         0.013380     -0.013313     -0.002517
     -1.86065     -0.31492     11.36225         0.010277     -0.014794     -0.003184
     -0.65555      5.02763      6.37038        -0.000064      0.007997     -0.005990
     -0.61760      1.96930      6.46834        -0.004409      0.014603      0.000037
     -0.58003      1.97485      3.34949         0.006870      0.004850      0.009534
      0.72885     -1.94319      8.22821         0.007752      0.007776      0.000927
      0.75459     -1.94410     11.44200         0.003203     -0.000708      0.006077
      0.90685     -4.99717      8.31584         0.033380      0.011586     -0.002966
      2.10991      0.26097      3.34763         0.029891      0.025537      0.009588
      4.94453      1.88185      6.46268         0.026252     -0.000840     -0.000059
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14031674 eV

  ML energy  without entropy=     -320.14031674  ML energy(sigma->0) =     -320.14031674

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.98442420 E(eV): -.32014032E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      558  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.42619   -11.99172   -11.92679     1.58400    -0.74101     0.01947
  in kB     -24.74462   -23.87946   -23.75016     3.15426    -1.47559     0.03877
  external pressure =      -24.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.12 kB
  Total+kin.   -24.744     -23.879     -23.750       3.154      -1.476       0.039
  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)
 -----------------------------------------------------------------------------------
      2.13712      0.25839      6.57096         0.010349      0.027190      0.008900
     -3.92022      2.50823      9.46921        -0.157167     -0.042721     -0.094335
      1.38827     -1.89837      4.83991        -0.028957      0.022971      0.002117
      0.36239     -1.81780      5.22257        -0.005075      0.013033      0.004984
      1.39542     -2.28885      3.82151        -0.015914      0.007086     -0.000148
      2.00084     -2.51975      5.49909        -0.009998     -0.001607     -0.003586
     -1.05349      5.10564      4.80683        -0.004608     -0.004163     -0.002949
     -4.20316     -3.38371      7.78031         0.001907      0.000942     -0.004888
     -3.33094     -0.87693      7.86860        -0.000963      0.007428      0.007298
     -1.72078      0.08805      9.78839         0.019674     -0.013874     -0.001657
     -1.74311      1.33213      2.43402         0.010750     -0.006465      0.002532
     -1.69588      1.09562      7.33213         0.010968     -0.003476      0.005013
     -1.06602      1.91702      4.89586        -0.010890      0.012969      0.001593
     -0.77649      3.52656      6.97014        -0.008993      0.006922      0.003371
     -0.73391     -1.35452      7.76765        -0.002066     -0.016137     -0.012896
     -0.52721     -1.05593     11.91740         0.000982     -0.007838      0.014465
     -4.71657      1.72113      9.69883        -0.077122     -0.137774      0.056630
      0.74121     -3.49872      7.72149         0.041191      0.007064     -0.003424
      0.84865      5.56575      6.65139         0.006144     -0.009992     -0.010745
      0.76992      1.09858      3.12486         0.005879      0.002710      0.023640
      0.87193     -1.86070      9.83685        -0.015901      0.002342      0.002358
      0.87952      1.43315      6.64329         0.003258      0.015584     -0.014933
      1.51000     -4.92499      9.81304         0.018842     -0.003373      0.000420
      1.92686     -1.12752      7.55637        -0.002225      0.024481      0.013444
      1.98560     -0.53918      4.84391         0.025721      0.001243      0.003140
     -2.09163      1.03511     12.23810        -0.000708     -0.005280     -0.009150
     -5.84984     -1.33192      7.23340         0.006125      0.002132     -0.007590
     -1.72810      5.99297      7.13371         0.016404      0.021763     -0.002192
      3.39810      1.20284      3.45950         0.007850      0.027043      0.003657
      3.70652      0.89969      6.58594         0.009210      0.007512      0.003678
      4.54447      3.38677      6.99084         0.015824     -0.001680      0.002808
     -4.60128     -1.84324      8.13999         0.003310      0.001370     -0.002954
     -1.86412     -0.26720      8.19645         0.013344     -0.013201     -0.002464
     -1.86062     -0.31497     11.36224         0.010258     -0.014748     -0.003189
     -0.65555      5.02766      6.37036        -0.000055      0.007968     -0.005960
     -0.61762      1.96935      6.46834        -0.004335      0.014568      0.000034
     -0.58001      1.97486      3.34952         0.006900      0.004867      0.009517
      0.72887     -1.94316      8.22821         0.007718      0.007793      0.000904
      0.75460     -1.94410     11.44202         0.003234     -0.000697      0.006049
      0.90695     -4.99713      8.31583         0.033189      0.011565     -0.003028
      2.11001      0.26106      3.34766         0.029746      0.025335      0.009649
      4.94461      1.88185      6.46268         0.026197     -0.000853     -0.000110
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14084463 eV

  ML energy  without entropy=     -320.14084463  ML energy(sigma->0) =     -320.14084463

      MLFF:  cpu time      0.0100: real time      0.0233
     LOOP+:  cpu time      0.0100: real time      0.0233

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.98640144 E(eV): -.32014084E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      559  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.42863   -11.99913   -11.93086     1.58400    -0.74114     0.02056
  in kB     -24.74949   -23.89421   -23.75826     3.15426    -1.47585     0.04094
  external pressure =      -24.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.13 kB
  Total+kin.   -24.749     -23.894     -23.758       3.154      -1.476       0.041
  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)
 -----------------------------------------------------------------------------------
      2.13716      0.25849      6.57099         0.010300      0.027053      0.008738
     -3.92139      2.50791      9.46850        -0.156826     -0.042522     -0.094120
      1.38806     -1.89819      4.83992        -0.029113      0.022826      0.002039
      0.36224     -1.81740      5.22272        -0.005132      0.012984      0.004910
      1.39494     -2.28863      3.82151        -0.015887      0.007044     -0.000163
      2.00055     -2.51980      5.49899        -0.010065     -0.001621     -0.003563
     -1.05351      5.10561      4.80681        -0.004640     -0.004066     -0.002920
     -4.20315     -3.38370      7.78028         0.001941      0.000982     -0.004786
     -3.33095     -0.87689      7.86864        -0.000975      0.007478      0.007317
     -1.72067      0.08797      9.78838         0.019618     -0.013757     -0.001639
     -1.74305      1.33209      2.43403         0.010783     -0.006412      0.002459
     -1.69582      1.09560      7.33216         0.010978     -0.003418      0.005047
     -1.06609      1.91709      4.89587        -0.010845      0.012895      0.001590
     -0.77655      3.52660      6.97016        -0.008990      0.006899      0.003352
     -0.73392     -1.35462      7.76758        -0.002086     -0.016082     -0.012830
     -0.52720     -1.05598     11.91748         0.001001     -0.007797      0.014408
     -4.71701      1.72035      9.69914        -0.076265     -0.137535      0.056765
      0.74144     -3.49868      7.72147         0.041111      0.007068     -0.003458
      0.84868      5.56570      6.65133         0.006150     -0.009996     -0.010747
      0.76995      1.09860      3.12499         0.005876      0.002700      0.023612
      0.87184     -1.86069      9.83686        -0.015876      0.002313      0.002341
      0.87953      1.43324      6.64320         0.003296      0.015573     -0.014912
      1.51011     -4.92501      9.81304         0.018741     -0.003364      0.000373
      1.92684     -1.12738      7.55644        -0.002234      0.024435      0.013398
      1.98574     -0.53917      4.84393         0.025451      0.001096      0.003123
     -2.09163      1.03508     12.23804        -0.000766     -0.005255     -0.009166
     -5.84981     -1.33191      7.23336         0.006132      0.002154     -0.007586
     -1.72801      5.99309      7.13370         0.016357      0.021632     -0.002123
      3.39815      1.20299      3.45952         0.007784      0.026929      0.003653
      3.70657      0.89973      6.58597         0.009177      0.007485      0.003609
      4.54456      3.38676      6.99086         0.015846     -0.001674      0.002807
     -4.60127     -1.84323      8.13998         0.003300      0.001452     -0.002884
     -1.86408     -0.26725      8.19644         0.013308     -0.013089     -0.002412
     -1.86058     -0.31502     11.36223         0.010238     -0.014702     -0.003193
     -0.65555      5.02769      6.37034        -0.000045      0.007940     -0.005930
     -0.61763      1.96940      6.46834        -0.004261      0.014533      0.000030
     -0.57999      1.97488      3.34955         0.006929      0.004883      0.009499
      0.72890     -1.94314      8.22822         0.007685      0.007810      0.000880
      0.75461     -1.94410     11.44204         0.003265     -0.000686      0.006021
      0.90706     -4.99710      8.31582         0.032999      0.011543     -0.003088
      2.11011      0.26114      3.34769         0.029600      0.025135      0.009708
      4.94470      1.88184      6.46268         0.026141     -0.000866     -0.000161
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14137067 eV

  ML energy  without entropy=     -320.14137067  ML energy(sigma->0) =     -320.14137067

      MLFF:  cpu time      0.0098: real time      0.0188
     LOOP+:  cpu time      0.0098: real time      0.0188

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.98837752 E(eV): -.32014137E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      560  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.43110   -12.00655   -11.93491     1.58398    -0.74127     0.02165
  in kB     -24.75440   -23.90899   -23.76633     3.15423    -1.47611     0.04310
  external pressure =      -24.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.14 kB
  Total+kin.   -24.754     -23.909     -23.766       3.154      -1.476       0.043
  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)
 -----------------------------------------------------------------------------------
      2.13719      0.25858      6.57102         0.010252      0.026917      0.008578
     -3.92257      2.50759      9.46779        -0.156485     -0.042325     -0.093906
      1.38784     -1.89802      4.83994        -0.029268      0.022683      0.001961
      0.36209     -1.81701      5.22287        -0.005188      0.012936      0.004836
      1.39446     -2.28842      3.82150        -0.015859      0.007003     -0.000177
      2.00025     -2.51985      5.49888        -0.010132     -0.001634     -0.003541
     -1.05354      5.10559      4.80680        -0.004672     -0.003970     -0.002891
     -4.20314     -3.38370      7.78026         0.001974      0.001022     -0.004684
     -3.33095     -0.87685      7.86868        -0.000986      0.007528      0.007336
     -1.72056      0.08789      9.78837         0.019562     -0.013640     -0.001621
     -1.74299      1.33205      2.43405         0.010814     -0.006360      0.002386
     -1.69575      1.09558      7.33218         0.010988     -0.003361      0.005080
     -1.06615      1.91716      4.89588        -0.010801      0.012821      0.001587
     -0.77660      3.52664      6.97018        -0.008986      0.006876      0.003332
     -0.73393     -1.35471      7.76750        -0.002106     -0.016027     -0.012764
     -0.52720     -1.05602     11.91757         0.001019     -0.007755      0.014352
     -4.71744      1.71958      9.69946        -0.075411     -0.137295      0.056901
      0.74167     -3.49864      7.72145         0.041030      0.007071     -0.003491
      0.84872      5.56564      6.65127         0.006156     -0.010000     -0.010748
      0.76999      1.09861      3.12512         0.005873      0.002690      0.023582
      0.87175     -1.86068      9.83687        -0.015851      0.002283      0.002325
      0.87955      1.43333      6.64312         0.003333      0.015562     -0.014891
      1.51022     -4.92503      9.81305         0.018641     -0.003355      0.000327
      1.92683     -1.12724      7.55652        -0.002243      0.024388      0.013353
      1.98589     -0.53916      4.84395         0.025182      0.000952      0.003107
     -2.09163      1.03505     12.23799        -0.000824     -0.005231     -0.009182
     -5.84977     -1.33190      7.23332         0.006138      0.002175     -0.007583
     -1.72792      5.99322      7.13369         0.016309      0.021503     -0.002055
      3.39819      1.20314      3.45954         0.007718      0.026816      0.003651
      3.70662      0.89978      6.58599         0.009145      0.007458      0.003540
      4.54465      3.38675      6.99087         0.015867     -0.001669      0.002807
     -4.60126     -1.84323      8.13997         0.003290      0.001535     -0.002814
     -1.86403     -0.26729      8.19643         0.013272     -0.012979     -0.002360
     -1.86055     -0.31507     11.36222         0.010219     -0.014657     -0.003197
     -0.65555      5.02771      6.37032        -0.000035      0.007912     -0.005901
     -0.61765      1.96944      6.46834        -0.004187      0.014498      0.000026
     -0.57997      1.97489      3.34958         0.006957      0.004899      0.009481
      0.72892     -1.94311      8.22822         0.007651      0.007825      0.000857
      0.75462     -1.94410     11.44206         0.003296     -0.000675      0.005994
      0.90717     -4.99706      8.31581         0.032809      0.011520     -0.003147
      2.11020      0.26122      3.34772         0.029455      0.024937      0.009766
      4.94478      1.88184      6.46268         0.026085     -0.000877     -0.000212
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14189486 eV

  ML energy  without entropy=     -320.14189486  ML energy(sigma->0) =     -320.14189486

      MLFF:  cpu time      0.0111: real time      0.0121
     LOOP+:  cpu time      0.0111: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.99035245 E(eV): -.32014189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      561  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.43359   -12.01399   -11.93895     1.58395    -0.74140     0.02273
  in kB     -24.75937   -23.92380   -23.77438     3.15416    -1.47636     0.04525
  external pressure =      -24.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.15 kB
  Total+kin.   -24.759     -23.924     -23.774       3.154      -1.476       0.045
  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)
 -----------------------------------------------------------------------------------
      2.13722      0.25867      6.57105         0.010204      0.026782      0.008420
     -3.92375      2.50727      9.46709        -0.156146     -0.042131     -0.093694
      1.38762     -1.89785      4.83996        -0.029420      0.022543      0.001885
      0.36194     -1.81662      5.22302        -0.005244      0.012889      0.004763
      1.39399     -2.28821      3.82150        -0.015831      0.006961     -0.000191
      1.99995     -2.51989      5.49877        -0.010197     -0.001647     -0.003518
     -1.05356      5.10557      4.80678        -0.004704     -0.003874     -0.002862
     -4.20313     -3.38369      7.78023         0.002007      0.001061     -0.004582
     -3.33096     -0.87681      7.86872        -0.000997      0.007576      0.007354
     -1.72044      0.08781      9.78836         0.019506     -0.013525     -0.001604
     -1.74293      1.33202      2.43406         0.010845     -0.006307      0.002314
     -1.69569      1.09556      7.33221         0.010998     -0.003304      0.005113
     -1.06621      1.91724      4.89588        -0.010758      0.012747      0.001583
     -0.77665      3.52668      6.97020        -0.008981      0.006853      0.003312
     -0.73394     -1.35480      7.76743        -0.002126     -0.015972     -0.012698
     -0.52719     -1.05607     11.91765         0.001037     -0.007714      0.014297
     -4.71788      1.71880      9.69978        -0.074560     -0.137055      0.057036
      0.74191     -3.49860      7.72143         0.040946      0.007074     -0.003523
      0.84875      5.56559      6.65121         0.006162     -0.010004     -0.010750
      0.77002      1.09863      3.12526         0.005869      0.002681      0.023550
      0.87166     -1.86066      9.83689        -0.015825      0.002253      0.002308
      0.87957      1.43342      6.64304         0.003371      0.015550     -0.014871
      1.51032     -4.92505      9.81305         0.018542     -0.003345      0.000281
      1.92682     -1.12710      7.55659        -0.002252      0.024342      0.013309
      1.98603     -0.53915      4.84396         0.024916      0.000810      0.003091
     -2.09164      1.03502     12.23794        -0.000882     -0.005207     -0.009197
     -5.84974     -1.33188      7.23328         0.006144      0.002196     -0.007579
     -1.72783      5.99334      7.13368         0.016262      0.021374     -0.001989
      3.39823      1.20329      3.45956         0.007653      0.026702      0.003650
      3.70667      0.89982      6.58601         0.009114      0.007430      0.003471
      4.54474      3.38674      6.99089         0.015887     -0.001663      0.002806
     -4.60125     -1.84323      8.13996         0.003280      0.001616     -0.002745
     -1.86399     -0.26733      8.19642         0.013236     -0.012869     -0.002308
     -1.86052     -0.31511     11.36221         0.010200     -0.014611     -0.003200
     -0.65555      5.02774      6.37030        -0.000025      0.007885     -0.005872
     -0.61766      1.96949      6.46834        -0.004114      0.014463      0.000021
     -0.57995      1.97491      3.34962         0.006984      0.004915      0.009463
      0.72895     -1.94309      8.22822         0.007617      0.007839      0.000835
      0.75463     -1.94411     11.44208         0.003326     -0.000664      0.005968
      0.90727     -4.99702      8.31580         0.032619      0.011498     -0.003204
      2.11030      0.26130      3.34775         0.029309      0.024741      0.009822
      4.94487      1.88184      6.46268         0.026029     -0.000889     -0.000264
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14241723 eV

  ML energy  without entropy=     -320.14241723  ML energy(sigma->0) =     -320.14241723

      MLFF:  cpu time      0.0100: real time      0.0146
     LOOP+:  cpu time      0.0100: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.99232623 E(eV): -.32014242E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      562  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.43611   -12.02143   -11.94297     1.58391    -0.74151     0.02380
  in kB     -24.76438   -23.93862   -23.78237     3.15408    -1.47660     0.04740
  external pressure =      -24.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.16 kB
  Total+kin.   -24.764     -23.938     -23.782       3.154      -1.477       0.048
  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)
 -----------------------------------------------------------------------------------
      2.13726      0.25876      6.57108         0.010157      0.026647      0.008264
     -3.92493      2.50695      9.46638        -0.155807     -0.041940     -0.093483
      1.38740     -1.89768      4.83997        -0.029569      0.022404      0.001809
      0.36178     -1.81623      5.22317        -0.005299      0.012842      0.004691
      1.39351     -2.28799      3.82149        -0.015803      0.006921     -0.000205
      1.99965     -2.51994      5.49866        -0.010263     -0.001658     -0.003495
     -1.05359      5.10554      4.80676        -0.004736     -0.003778     -0.002833
     -4.20312     -3.38369      7.78020         0.002040      0.001100     -0.004481
     -3.33096     -0.87677      7.86877        -0.001008      0.007624      0.007372
     -1.72033      0.08773      9.78835         0.019451     -0.013410     -0.001586
     -1.74287      1.33198      2.43407         0.010875     -0.006255      0.002242
     -1.69563      1.09554      7.33224         0.011008     -0.003248      0.005145
     -1.06627      1.91731      4.89589        -0.010715      0.012673      0.001579
     -0.77670      3.52672      6.97022        -0.008975      0.006830      0.003292
     -0.73395     -1.35489      7.76736        -0.002145     -0.015917     -0.012632
     -0.52719     -1.05611     11.91773         0.001055     -0.007673      0.014241
     -4.71830      1.71803      9.70010        -0.073711     -0.136815      0.057171
      0.74214     -3.49856      7.72141         0.040861      0.007077     -0.003555
      0.84879      5.56553      6.65114         0.006169     -0.010008     -0.010751
      0.77005      1.09864      3.12539         0.005865      0.002672      0.023518
      0.87157     -1.86065      9.83690        -0.015798      0.002223      0.002292
      0.87959      1.43350      6.64295         0.003407      0.015539     -0.014850
      1.51043     -4.92507      9.81305         0.018444     -0.003335      0.000235
      1.92681     -1.12697      7.55667        -0.002262      0.024294      0.013263
      1.98618     -0.53915      4.84398         0.024651      0.000670      0.003075
     -2.09164      1.03499     12.23789        -0.000939     -0.005183     -0.009211
     -5.84970     -1.33187      7.23323         0.006150      0.002217     -0.007576
     -1.72773      5.99346      7.13366         0.016215      0.021247     -0.001923
      3.39828      1.20344      3.45958         0.007588      0.026588      0.003650
      3.70673      0.89986      6.58603         0.009083      0.007402      0.003403
      4.54483      3.38673      6.99090         0.015905     -0.001658      0.002805
     -4.60124     -1.84322      8.13995         0.003270      0.001698     -0.002677
     -1.86395     -0.26737      8.19642         0.013201     -0.012760     -0.002257
     -1.86048     -0.31516     11.36220         0.010180     -0.014566     -0.003204
     -0.65555      5.02776      6.37028        -0.000015      0.007858     -0.005844
     -0.61767      1.96954      6.46834        -0.004042      0.014427      0.000016
     -0.57992      1.97492      3.34965         0.007010      0.004931      0.009445
      0.72897     -1.94306      8.22823         0.007582      0.007852      0.000813
      0.75464     -1.94411     11.44210         0.003356     -0.000653      0.005941
      0.90738     -4.99699      8.31579         0.032431      0.011475     -0.003261
      2.11039      0.26138      3.34778         0.029164      0.024546      0.009876
      4.94495      1.88184      6.46268         0.025973     -0.000899     -0.000315
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14293779 eV

  ML energy  without entropy=     -320.14293779  ML energy(sigma->0) =     -320.14293779

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.99429888 E(eV): -.32014294E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      563  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.43865   -12.02889   -11.94698     1.58385    -0.74163     0.02487
  in kB     -24.76944   -23.95347   -23.79036     3.15396    -1.47683     0.04953
  external pressure =      -24.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.17 kB
  Total+kin.   -24.769     -23.953     -23.790       3.154      -1.477       0.050
  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)
 -----------------------------------------------------------------------------------
      2.13729      0.25885      6.57111         0.010111      0.026514      0.008111
     -3.92610      2.50663      9.46567        -0.155471     -0.041751     -0.093274
      1.38718     -1.89751      4.83998        -0.029717      0.022267      0.001735
      0.36162     -1.81584      5.22332        -0.005353      0.012796      0.004618
      1.39303     -2.28778      3.82149        -0.015774      0.006880     -0.000218
      1.99934     -2.51999      5.49856        -0.010327     -0.001670     -0.003472
     -1.05362      5.10552      4.80675        -0.004767     -0.003683     -0.002805
     -4.20311     -3.38368      7.78018         0.002072      0.001139     -0.004380
     -3.33097     -0.87672      7.86881        -0.001018      0.007671      0.007389
     -1.72022      0.08766      9.78834         0.019395     -0.013297     -0.001569
     -1.74280      1.33195      2.43409         0.010905     -0.006203      0.002171
     -1.69557      1.09552      7.33227         0.011017     -0.003193      0.005176
     -1.06633      1.91738      4.89590        -0.010674      0.012599      0.001576
     -0.77675      3.52676      6.97023        -0.008970      0.006807      0.003271
     -0.73396     -1.35498      7.76729        -0.002164     -0.015862     -0.012567
     -0.52718     -1.05615     11.91781         0.001073     -0.007631      0.014186
     -4.71873      1.71725      9.70042        -0.072866     -0.136576      0.057306
      0.74237     -3.49852      7.72139         0.040774      0.007078     -0.003586
      0.84882      5.56547      6.65108         0.006175     -0.010012     -0.010752
      0.77009      1.09866      3.12552         0.005860      0.002663      0.023484
      0.87148     -1.86064      9.83691        -0.015771      0.002194      0.002276
      0.87961      1.43359      6.64287         0.003444      0.015527     -0.014830
      1.51053     -4.92509      9.81305         0.018347     -0.003324      0.000190
      1.92679     -1.12683      7.55674        -0.002272      0.024246      0.013219
      1.98632     -0.53914      4.84400         0.024388      0.000533      0.003058
     -2.09165      1.03496     12.23784        -0.000997     -0.005159     -0.009225
     -5.84967     -1.33186      7.23319         0.006156      0.002238     -0.007572
     -1.72764      5.99358      7.13365         0.016168      0.021120     -0.001858
      3.39832      1.20360      3.45960         0.007523      0.026473      0.003652
      3.70678      0.89990      6.58605         0.009052      0.007374      0.003334
      4.54492      3.38672      6.99092         0.015922     -0.001652      0.002804
     -4.60123     -1.84322      8.13994         0.003260      0.001778     -0.002609
     -1.86390     -0.26742      8.19641         0.013166     -0.012651     -0.002206
     -1.86045     -0.31521     11.36219         0.010160     -0.014521     -0.003207
     -0.65555      5.02779      6.37026        -0.000005      0.007830     -0.005816
     -0.61769      1.96958      6.46834        -0.003970      0.014391      0.000011
     -0.57990      1.97494      3.34968         0.007035      0.004947      0.009427
      0.72900     -1.94304      8.22823         0.007547      0.007865      0.000792
      0.75465     -1.94411     11.44212         0.003385     -0.000641      0.005915
      0.90748     -4.99695      8.31578         0.032243      0.011452     -0.003316
      2.11049      0.26146      3.34781         0.029018      0.024354      0.009929
      4.94503      1.88183      6.46268         0.025916     -0.000910     -0.000366
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14345654 eV

  ML energy  without entropy=     -320.14345654  ML energy(sigma->0) =     -320.14345654

      MLFF:  cpu time      0.0113: real time      0.0119
     LOOP+:  cpu time      0.0113: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.99627039 E(eV): -.32014346E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      564  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.44122   -12.03636   -11.95097     1.58378    -0.74175     0.02593
  in kB     -24.77455   -23.96835   -23.79831     3.15382    -1.47706     0.05164
  external pressure =      -24.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.18 kB
  Total+kin.   -24.774     -23.968     -23.798       3.154      -1.477       0.052
  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)
 -----------------------------------------------------------------------------------
      2.13733      0.25894      6.57114         0.010066      0.026381      0.007959
     -3.92728      2.50632      9.46497        -0.155135     -0.041566     -0.093068
      1.38696     -1.89734      4.84000        -0.029862      0.022132      0.001663
      0.36146     -1.81545      5.22346        -0.005407      0.012750      0.004547
      1.39255     -2.28757      3.82148        -0.015745      0.006840     -0.000231
      1.99903     -2.52004      5.49845        -0.010390     -0.001681     -0.003448
     -1.05364      5.10550      4.80673        -0.004798     -0.003589     -0.002777
     -4.20310     -3.38368      7.78015         0.002104      0.001178     -0.004280
     -3.33098     -0.87668      7.86885        -0.001028      0.007717      0.007405
     -1.72011      0.08758      9.78833         0.019340     -0.013184     -0.001551
     -1.74274      1.33191      2.43410         0.010933     -0.006150      0.002100
     -1.69551      1.09551      7.33230         0.011027     -0.003139      0.005207
     -1.06639      1.91745      4.89591        -0.010632      0.012525      0.001572
     -0.77680      3.52680      6.97025        -0.008963      0.006784      0.003250
     -0.73398     -1.35507      7.76722        -0.002183     -0.015807     -0.012502
     -0.52718     -1.05620     11.91789         0.001091     -0.007590      0.014130
     -4.71915      1.71648      9.70075        -0.072024     -0.136336      0.057441
      0.74260     -3.49848      7.72137         0.040684      0.007080     -0.003615
      0.84886      5.56542      6.65102         0.006181     -0.010016     -0.010753
      0.77012      1.09867      3.12566         0.005855      0.002655      0.023448
      0.87139     -1.86062      9.83693        -0.015743      0.002164      0.002260
      0.87963      1.43368      6.64278         0.003480      0.015515     -0.014811
      1.51064     -4.92511      9.81305         0.018251     -0.003313      0.000145
      1.92678     -1.12669      7.55682        -0.002281      0.024198      0.013175
      1.98646     -0.53914      4.84402         0.024127      0.000399      0.003042
     -2.09165      1.03493     12.23779        -0.001054     -0.005136     -0.009238
     -5.84963     -1.33185      7.23315         0.006162      0.002258     -0.007567
     -1.72755      5.99370      7.13364         0.016121      0.020995     -0.001794
      3.39836      1.20375      3.45962         0.007460      0.026359      0.003654
      3.70683      0.89994      6.58607         0.009022      0.007345      0.003266
      4.54501      3.38671      6.99093         0.015939     -0.001647      0.002802
     -4.60122     -1.84321      8.13993         0.003251      0.001859     -0.002541
     -1.86386     -0.26746      8.19640         0.013131     -0.012544     -0.002156
     -1.86042     -0.31526     11.36218         0.010141     -0.014476     -0.003210
     -0.65555      5.02781      6.37024         0.000005      0.007804     -0.005789
     -0.61770      1.96963      6.46834        -0.003899      0.014355      0.000005
     -0.57988      1.97496      3.34971         0.007059      0.004963      0.009409
      0.72902     -1.94301      8.22823         0.007513      0.007876      0.000771
      0.75466     -1.94411     11.44213         0.003414     -0.000630      0.005888
      0.90759     -4.99691      8.31577         0.032056      0.011429     -0.003371
      2.11058      0.26154      3.34784         0.028873      0.024163      0.009980
      4.94512      1.88183      6.46268         0.025860     -0.000919     -0.000418
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14397351 eV

  ML energy  without entropy=     -320.14397351  ML energy(sigma->0) =     -320.14397351

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -0.99824079 E(eV): -.32014397E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      565  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.44381   -12.04384   -11.95495     1.58369    -0.74186     0.02699
  in kB     -24.77971   -23.98324   -23.80624     3.15365    -1.47728     0.05375
  external pressure =      -24.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.19 kB
  Total+kin.   -24.779     -23.983     -23.806       3.154      -1.477       0.054
  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)
 -----------------------------------------------------------------------------------
      2.13736      0.25903      6.57116         0.010020      0.026249      0.007809
     -3.92846      2.50600      9.46426        -0.154800     -0.041383     -0.092863
      1.38674     -1.89717      4.84001        -0.030004      0.022000      0.001591
      0.36130     -1.81507      5.22360        -0.005460      0.012705      0.004475
      1.39208     -2.28737      3.82148        -0.015715      0.006800     -0.000244
      1.99872     -2.52009      5.49835        -0.010453     -0.001691     -0.003424
     -1.05367      5.10548      4.80671        -0.004829     -0.003495     -0.002749
     -4.20309     -3.38367      7.78012         0.002135      0.001217     -0.004180
     -3.33098     -0.87664      7.86889        -0.001038      0.007763      0.007421
     -1.72000      0.08750      9.78832         0.019285     -0.013072     -0.001534
     -1.74268      1.33188      2.43411         0.010961     -0.006098      0.002030
     -1.69544      1.09549      7.33233         0.011036     -0.003085      0.005237
     -1.06645      1.91752      4.89592        -0.010592      0.012451      0.001568
     -0.77685      3.52684      6.97027        -0.008956      0.006761      0.003228
     -0.73399     -1.35516      7.76714        -0.002201     -0.015753     -0.012437
     -0.52717     -1.05624     11.91797         0.001109     -0.007549      0.014075
     -4.71957      1.71570      9.70107        -0.071185     -0.136097      0.057576
      0.74283     -3.49844      7.72135         0.040593      0.007081     -0.003644
      0.84889      5.56536      6.65096         0.006187     -0.010020     -0.010754
      0.77015      1.09869      3.12579         0.005850      0.002647      0.023412
      0.87130     -1.86061      9.83694        -0.015714      0.002135      0.002245
      0.87965      1.43377      6.64270         0.003516      0.015503     -0.014791
      1.51074     -4.92513      9.81306         0.018157     -0.003302      0.000101
      1.92677     -1.12655      7.55689        -0.002291      0.024150      0.013130
      1.98660     -0.53914      4.84403         0.023868      0.000267      0.003026
     -2.09166      1.03490     12.23773        -0.001112     -0.005113     -0.009251
     -5.84960     -1.33183      7.23311         0.006167      0.002279     -0.007563
     -1.72746      5.99382      7.13363         0.016074      0.020870     -0.001731
      3.39841      1.20390      3.45964         0.007396      0.026244      0.003658
      3.70688      0.89999      6.58609         0.008992      0.007317      0.003199
      4.54510      3.38670      6.99095         0.015954     -0.001641      0.002801
     -4.60121     -1.84320      8.13992         0.003242      0.001939     -0.002474
     -1.86382     -0.26750      8.19639         0.013097     -0.012437     -0.002106
     -1.86039     -0.31530     11.36217         0.010121     -0.014431     -0.003213
     -0.65555      5.02784      6.37022         0.000015      0.007777     -0.005762
     -0.61771      1.96968      6.46834        -0.003828      0.014319     -0.000002
     -0.57986      1.97497      3.34974         0.007082      0.004979      0.009391
      0.72905     -1.94299      8.22823         0.007477      0.007887      0.000751
      0.75467     -1.94411     11.44215         0.003443     -0.000619      0.005863
      0.90769     -4.99687      8.31576         0.031869      0.011405     -0.003424
      2.11068      0.26162      3.34788         0.028727      0.023974      0.010029
      4.94520      1.88183      6.46268         0.025804     -0.000929     -0.000469
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14448871 eV

  ML energy  without entropy=     -320.14448871  ML energy(sigma->0) =     -320.14448871

      MLFF:  cpu time      0.0100: real time      0.0169
     LOOP+:  cpu time      0.0100: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.00021007 E(eV): -.32014449E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      566  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.44642   -12.05133   -11.95892     1.58359    -0.74196     0.02804
  in kB     -24.78491   -23.99816   -23.81413     3.15345    -1.47749     0.05584
  external pressure =      -24.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.20 kB
  Total+kin.   -24.785     -23.998     -23.814       3.154      -1.478       0.056
  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)
 -----------------------------------------------------------------------------------
      2.13740      0.25912      6.57119         0.009976      0.026118      0.007661
     -3.92963      2.50568      9.46356        -0.154466     -0.041202     -0.092660
      1.38651     -1.89700      4.84003        -0.030145      0.021869      0.001520
      0.36114     -1.81468      5.22374        -0.005513      0.012660      0.004405
      1.39160     -2.28716      3.82147        -0.015685      0.006761     -0.000256
      1.99841     -2.52014      5.49824        -0.010515     -0.001700     -0.003400
     -1.05370      5.10546      4.80670        -0.004859     -0.003401     -0.002722
     -4.20307     -3.38366      7.78010         0.002167      0.001255     -0.004081
     -3.33099     -0.87659      7.86893        -0.001047      0.007808      0.007436
     -1.71989      0.08743      9.78831         0.019230     -0.012962     -0.001517
     -1.74262      1.33184      2.43413         0.010988     -0.006046      0.001961
     -1.69538      1.09547      7.33236         0.011046     -0.003032      0.005266
     -1.06651      1.91760      4.89593        -0.010552      0.012377      0.001563
     -0.77690      3.52687      6.97029        -0.008949      0.006738      0.003206
     -0.73400     -1.35525      7.76707        -0.002219     -0.015698     -0.012372
     -0.52716     -1.05628     11.91805         0.001127     -0.007508      0.014021
     -4.71998      1.71493      9.70140        -0.070349     -0.135859      0.057711
      0.74306     -3.49840      7.72133         0.040500      0.007081     -0.003673
      0.84893      5.56530      6.65090         0.006193     -0.010024     -0.010754
      0.77019      1.09871      3.12592         0.005844      0.002639      0.023374
      0.87121     -1.86060      9.83695        -0.015685      0.002105      0.002230
      0.87967      1.43386      6.64262         0.003552      0.015490     -0.014772
      1.51085     -4.92515      9.81306         0.018063     -0.003289      0.000057
      1.92675     -1.12642      7.55697        -0.002300      0.024101      0.013087
      1.98673     -0.53913      4.84405         0.023610      0.000137      0.003010
     -2.09166      1.03488     12.23768        -0.001169     -0.005091     -0.009263
     -5.84956     -1.33182      7.23306         0.006172      0.002299     -0.007559
     -1.72737      5.99394      7.13362         0.016027      0.020746     -0.001669
      3.39845      1.20405      3.45966         0.007333      0.026130      0.003663
      3.70693      0.90003      6.58611         0.008963      0.007288      0.003131
      4.54519      3.38669      6.99097         0.015968     -0.001636      0.002799
     -4.60120     -1.84320      8.13991         0.003233      0.002018     -0.002408
     -1.86378     -0.26754      8.19639         0.013062     -0.012331     -0.002056
     -1.86035     -0.31535     11.36215         0.010101     -0.014387     -0.003216
     -0.65555      5.02786      6.37021         0.000025      0.007751     -0.005735
     -0.61772      1.96972      6.46834        -0.003758      0.014283     -0.000009
     -0.57983      1.97499      3.34977         0.007104      0.004995      0.009372
      0.72907     -1.94296      8.22824         0.007442      0.007896      0.000732
      0.75469     -1.94412     11.44217         0.003471     -0.000608      0.005837
      0.90780     -4.99684      8.31575         0.031683      0.011382     -0.003476
      2.11077      0.26170      3.34791         0.028582      0.023787      0.010077
      4.94528      1.88182      6.46268         0.025747     -0.000937     -0.000521
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14500215 eV

  ML energy  without entropy=     -320.14500215  ML energy(sigma->0) =     -320.14500215

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.00217825 E(eV): -.32014500E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      567  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.44905   -12.05883   -11.96286     1.58348    -0.74207     0.02909
  in kB     -24.79015   -24.01309   -23.82199     3.15323    -1.47770     0.05793
  external pressure =      -24.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.21 kB
  Total+kin.   -24.790     -24.013     -23.822       3.153      -1.478       0.058
  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)
 -----------------------------------------------------------------------------------
      2.13743      0.25920      6.57122         0.009932      0.025988      0.007515
     -3.93081      2.50537      9.46285        -0.154133     -0.041025     -0.092458
      1.38628     -1.89683      4.84004        -0.030283      0.021739      0.001451
      0.36098     -1.81429      5.22388        -0.005565      0.012616      0.004334
      1.39112     -2.28695      3.82146        -0.015655      0.006721     -0.000268
      1.99809     -2.52019      5.49814        -0.010577     -0.001710     -0.003376
     -1.05373      5.10544      4.80668        -0.004889     -0.003308     -0.002695
     -4.20306     -3.38366      7.78008         0.002198      0.001293     -0.003982
     -3.33099     -0.87655      7.86897        -0.001056      0.007852      0.007451
     -1.71978      0.08735      9.78830         0.019176     -0.012852     -0.001500
     -1.74256      1.33181      2.43414         0.011014     -0.005995      0.001892
     -1.69532      1.09545      7.33239         0.011055     -0.002979      0.005295
     -1.06657      1.91767      4.89594        -0.010513      0.012303      0.001559
     -0.77695      3.52691      6.97031        -0.008941      0.006715      0.003184
     -0.73401     -1.35534      7.76700        -0.002236     -0.015643     -0.012308
     -0.52716     -1.05633     11.91813         0.001144     -0.007466      0.013966
     -4.72039      1.71415      9.70173        -0.069516     -0.135620      0.057846
      0.74329     -3.49836      7.72131         0.040405      0.007081     -0.003700
      0.84896      5.56524      6.65084         0.006199     -0.010029     -0.010755
      0.77022      1.09872      3.12606         0.005838      0.002632      0.023335
      0.87112     -1.86059      9.83697        -0.015655      0.002076      0.002215
      0.87969      1.43394      6.64253         0.003587      0.015478     -0.014753
      1.51095     -4.92516      9.81306         0.017971     -0.003277      0.000013
      1.92674     -1.12628      7.55704        -0.002310      0.024052      0.013043
      1.98687     -0.53913      4.84407         0.023355      0.000009      0.002994
     -2.09167      1.03485     12.23763        -0.001226     -0.005068     -0.009275
     -5.84953     -1.33181      7.23302         0.006178      0.002318     -0.007554
     -1.72728      5.99406      7.13361         0.015980      0.020624     -0.001608
      3.39849      1.20420      3.45968         0.007271      0.026015      0.003669
      3.70698      0.90007      6.58612         0.008935      0.007258      0.003063
      4.54528      3.38668      6.99098         0.015981     -0.001630      0.002797
     -4.60119     -1.84319      8.13991         0.003224      0.002097     -0.002342
     -1.86373     -0.26758      8.19638         0.013028     -0.012226     -0.002007
     -1.86032     -0.31540     11.36214         0.010081     -0.014342     -0.003218
     -0.65555      5.02789      6.37019         0.000035      0.007725     -0.005709
     -0.61774      1.96977      6.46834        -0.003688      0.014246     -0.000017
     -0.57981      1.97500      3.34980         0.007125      0.005011      0.009353
      0.72910     -1.94294      8.22824         0.007407      0.007905      0.000712
      0.75470     -1.94412     11.44219         0.003499     -0.000597      0.005812
      0.90790     -4.99680      8.31574         0.031498      0.011358     -0.003527
      2.11086      0.26178      3.34794         0.028437      0.023602      0.010124
      4.94537      1.88182      6.46268         0.025691     -0.000946     -0.000572
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14551385 eV

  ML energy  without entropy=     -320.14551385  ML energy(sigma->0) =     -320.14551385

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.00414533 E(eV): -.32014551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      568  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.45171   -12.06634   -11.96680     1.58336    -0.74216     0.03013
  in kB     -24.79545   -24.02805   -23.82983     3.15299    -1.47789     0.06001
  external pressure =      -24.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.22 kB
  Total+kin.   -24.795     -24.028     -23.830       3.153      -1.478       0.060
  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)
 -----------------------------------------------------------------------------------
      2.13746      0.25929      6.57124         0.009889      0.025859      0.007371
     -3.93198      2.50506      9.46215        -0.153801     -0.040850     -0.092258
      1.38605     -1.89667      4.84005        -0.030419      0.021612      0.001382
      0.36081     -1.81391      5.22401        -0.005617      0.012572      0.004264
      1.39064     -2.28674      3.82145        -0.015625      0.006682     -0.000280
      1.99777     -2.52025      5.49803        -0.010637     -0.001718     -0.003351
     -1.05375      5.10542      4.80667        -0.004919     -0.003215     -0.002668
     -4.20305     -3.38365      7.78005         0.002228      0.001330     -0.003884
     -3.33100     -0.87651      7.86902        -0.001065      0.007895      0.007465
     -1.71967      0.08728      9.78830         0.019121     -0.012743     -0.001483
     -1.74249      1.33177      2.43415         0.011040     -0.005943      0.001823
     -1.69525      1.09543      7.33242         0.011064     -0.002927      0.005323
     -1.06663      1.91774      4.89595        -0.010475      0.012229      0.001554
     -0.77700      3.52695      6.97033        -0.008932      0.006692      0.003162
     -0.73403     -1.35543      7.76693        -0.002253     -0.015589     -0.012243
     -0.52715     -1.05637     11.91821         0.001162     -0.007425      0.013912
     -4.72079      1.71338      9.70205        -0.068687     -0.135381      0.057980
      0.74353     -3.49832      7.72129         0.040308      0.007080     -0.003727
      0.84900      5.56519      6.65078         0.006205     -0.010033     -0.010755
      0.77025      1.09874      3.12619         0.005831      0.002625      0.023295
      0.87103     -1.86057      9.83698        -0.015625      0.002047      0.002200
      0.87971      1.43403      6.64245         0.003622      0.015465     -0.014734
      1.51105     -4.92518      9.81306         0.017880     -0.003264     -0.000030
      1.92673     -1.12614      7.55712        -0.002320      0.024002      0.012999
      1.98701     -0.53913      4.84408         0.023101     -0.000116      0.002979
     -2.09168      1.03482     12.23758        -0.001283     -0.005047     -0.009286
     -5.84949     -1.33180      7.23298         0.006183      0.002338     -0.007549
     -1.72718      5.99418      7.13360         0.015934      0.020502     -0.001548
      3.39853      1.20435      3.45970         0.007209      0.025900      0.003676
      3.70703      0.90011      6.58614         0.008907      0.007229      0.002996
      4.54537      3.38667      6.99100         0.015993     -0.001625      0.002795
     -4.60118     -1.84319      8.13990         0.003216      0.002175     -0.002276
     -1.86369     -0.26762      8.19637         0.012995     -0.012122     -0.001959
     -1.86029     -0.31544     11.36213         0.010061     -0.014298     -0.003221
     -0.65555      5.02791      6.37017         0.000046      0.007699     -0.005683
     -0.61775      1.96982      6.46834        -0.003619      0.014209     -0.000025
     -0.57979      1.97502      3.34983         0.007145      0.005027      0.009334
      0.72912     -1.94291      8.22824         0.007371      0.007913      0.000694
      0.75471     -1.94412     11.44221         0.003527     -0.000586      0.005786
      0.90800     -4.99676      8.31573         0.031314      0.011334     -0.003576
      2.11096      0.26185      3.34797         0.028292      0.023419      0.010169
      4.94545      1.88182      6.46268         0.025634     -0.000954     -0.000623
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14602382 eV

  ML energy  without entropy=     -320.14602382  ML energy(sigma->0) =     -320.14602382

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.00611133 E(eV): -.32014602E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      569  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.45441   -12.07390   -11.97072     1.58319    -0.74225     0.03118
  in kB     -24.80082   -24.04309   -23.83763     3.15265    -1.47807     0.06208
  external pressure =      -24.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.23 kB
  Total+kin.   -24.801     -24.043     -23.838       3.153      -1.478       0.062
  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)
 -----------------------------------------------------------------------------------
      2.13750      0.25938      6.57127         0.009846      0.025730      0.007229
     -3.93316      2.50474      9.46144        -0.153466     -0.040672     -0.092061
      1.38583     -1.89650      4.84006        -0.030553      0.021487      0.001315
      0.36064     -1.81352      5.22414        -0.005668      0.012529      0.004195
      1.39017     -2.28654      3.82145        -0.015594      0.006643     -0.000291
      1.99745     -2.52030      5.49793        -0.010697     -0.001726     -0.003326
     -1.05378      5.10540      4.80665        -0.004948     -0.003123     -0.002642
     -4.20304     -3.38364      7.78003         0.002258      0.001368     -0.003786
     -3.33100     -0.87646      7.86906        -0.001073      0.007937      0.007479
     -1.71956      0.08721      9.78829         0.019067     -0.012635     -0.001466
     -1.74243      1.33174      2.43416         0.011065     -0.005891      0.001755
     -1.69519      1.09542      7.33245         0.011073     -0.002876      0.005351
     -1.06669      1.91781      4.89596        -0.010437      0.012155      0.001550
     -0.77705      3.52699      6.97034        -0.008923      0.006669      0.003139
     -0.73404     -1.35552      7.76686        -0.002270     -0.015535     -0.012179
     -0.52714     -1.05641     11.91829         0.001180     -0.007383      0.013858
     -4.72119      1.71260      9.70238        -0.067860     -0.135142      0.058115
      0.74376     -3.49828      7.72127         0.040210      0.007079     -0.003754
      0.84903      5.56513      6.65072         0.006210     -0.010037     -0.010755
      0.77029      1.09875      3.12632         0.005825      0.002618      0.023254
      0.87094     -1.86056      9.83699        -0.015594      0.002017      0.002185
      0.87973      1.43412      6.64236         0.003657      0.015452     -0.014715
      1.51116     -4.92520      9.81306         0.017789     -0.003250     -0.000073
      1.92671     -1.12600      7.55719        -0.002330      0.023953      0.012955
      1.98714     -0.53913      4.84410         0.022849     -0.000240      0.002963
     -2.09168      1.03479     12.23752        -0.001339     -0.005025     -0.009297
     -5.84946     -1.33178      7.23293         0.006187      0.002357     -0.007545
     -1.72709      5.99430      7.13359         0.015887      0.020381     -0.001489
      3.39858      1.20450      3.45972         0.007148      0.025786      0.003684
      3.70708      0.90015      6.58616         0.008879      0.007199      0.002929
      4.54546      3.38667      6.99101         0.016003     -0.001619      0.002792
     -4.60117     -1.84318      8.13989         0.003207      0.002253     -0.002212
     -1.86365     -0.26766      8.19637         0.012961     -0.012019     -0.001910
     -1.86025     -0.31549     11.36212         0.010040     -0.014254     -0.003223
     -0.65555      5.02794      6.37015         0.000056      0.007674     -0.005658
     -0.61776      1.96986      6.46834        -0.003550      0.014172     -0.000033
     -0.57976      1.97504      3.34986         0.007165      0.005042      0.009315
      0.72914     -1.94289      8.22824         0.007335      0.007920      0.000675
      0.75472     -1.94412     11.44223         0.003555     -0.000575      0.005762
      0.90811     -4.99673      8.31572         0.031126      0.011304     -0.003624
      2.11105      0.26193      3.34801         0.028147      0.023237      0.010213
      4.94554      1.88182      6.46267         0.025577     -0.000961     -0.000675
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14653207 eV

  ML energy  without entropy=     -320.14653207  ML energy(sigma->0) =     -320.14653207

      MLFF:  cpu time      0.0099: real time      0.0231
     LOOP+:  cpu time      0.0099: real time      0.0231

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.00807624 E(eV): -.32014653E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      570  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.45711   -12.08143   -11.97459     1.58304    -0.74234     0.03220
  in kB     -24.80621   -24.05809   -23.84535     3.15235    -1.47825     0.06412
  external pressure =      -24.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.24 kB
  Total+kin.   -24.806     -24.058     -23.845       3.152      -1.478       0.064
  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)
 -----------------------------------------------------------------------------------
      2.13753      0.25947      6.57130         0.009803      0.025602      0.007089
     -3.93433      2.50443      9.46074        -0.153138     -0.040503     -0.091864
      1.38559     -1.89634      4.84007        -0.030685      0.021363      0.001249
      0.36047     -1.81314      5.22428        -0.005719      0.012487      0.004130
      1.38969     -2.28633      3.82144        -0.015562      0.006605     -0.000302
      1.99713     -2.52035      5.49783        -0.010756     -0.001734     -0.003301
     -1.05381      5.10538      4.80664        -0.004977     -0.003031     -0.002615
     -4.20302     -3.38363      7.78001         0.002288      0.001405     -0.003688
     -3.33101     -0.87642      7.86910        -0.001081      0.007979      0.007492
     -1.71945      0.08713      9.78828         0.019013     -0.012528     -0.001450
     -1.74237      1.33170      2.43417         0.011089     -0.005839      0.001688
     -1.69513      1.09540      7.33248         0.011082     -0.002825      0.005378
     -1.06675      1.91788      4.89597        -0.010400      0.012081      0.001545
     -0.77710      3.52703      6.97036        -0.008914      0.006646      0.003116
     -0.73405     -1.35561      7.76679        -0.002287     -0.015481     -0.012116
     -0.52714     -1.05646     11.91837         0.001197     -0.007342      0.013804
     -4.72159      1.71182      9.70272        -0.067035     -0.134902      0.058249
      0.74399     -3.49824      7.72125         0.040110      0.007077     -0.003779
      0.84907      5.56507      6.65066         0.006216     -0.010041     -0.010756
      0.77032      1.09877      3.12646         0.005817      0.002611      0.023212
      0.87085     -1.86055      9.83700        -0.015563      0.001988      0.002170
      0.87975      1.43421      6.64228         0.003691      0.015439     -0.014697
      1.51126     -4.92522      9.81306         0.017700     -0.003237     -0.000116
      1.92670     -1.12586      7.55727        -0.002340      0.023902      0.012912
      1.98727     -0.53913      4.84412         0.022598     -0.000361      0.002947
     -2.09169      1.03476     12.23747        -0.001396     -0.005004     -0.009307
     -5.84942     -1.33177      7.23289         0.006193      0.002376     -0.007543
     -1.72700      5.99442      7.13358         0.015840      0.020262     -0.001430
      3.39862      1.20464      3.45974         0.007087      0.025671      0.003693
      3.70714      0.90019      6.58618         0.008852      0.007169      0.002863
      4.54555      3.38666      6.99103         0.016013     -0.001613      0.002790
     -4.60116     -1.84317      8.13988         0.003199      0.002330     -0.002147
     -1.86361     -0.26770      8.19636         0.012928     -0.011916     -0.001862
     -1.86022     -0.31554     11.36211         0.010020     -0.014210     -0.003225
     -0.65555      5.02796      6.37013         0.000066      0.007649     -0.005633
     -0.61777      1.96991      6.46834        -0.003482      0.014135     -0.000042
     -0.57974      1.97505      3.34989         0.007184      0.005058      0.009296
      0.72917     -1.94286      8.22825         0.007299      0.007927      0.000658
      0.75473     -1.94412     11.44225         0.003582     -0.000564      0.005737
      0.90821     -4.99669      8.31570         0.030943      0.011279     -0.003672
      2.11114      0.26201      3.34804         0.028002      0.023057      0.010256
      4.94562      1.88181      6.46267         0.025521     -0.000968     -0.000726
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14703861 eV

  ML energy  without entropy=     -320.14703861  ML energy(sigma->0) =     -320.14703861

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.01004008 E(eV): -.32014704E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      571  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.45984   -12.08897   -11.97848     1.58287    -0.74243     0.03323
  in kB     -24.81164   -24.07312   -23.85309     3.15201    -1.47842     0.06617
  external pressure =      -24.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.25 kB
  Total+kin.   -24.811     -24.073     -23.853       3.152      -1.478       0.066
  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)
 -----------------------------------------------------------------------------------
      2.13756      0.25956      6.57132         0.009762      0.025475      0.006950
     -3.93551      2.50412      9.46003        -0.152810     -0.040338     -0.091669
      1.38536     -1.89617      4.84008        -0.030815      0.021241      0.001184
      0.36030     -1.81275      5.22440        -0.005768      0.012445      0.004061
      1.38921     -2.28613      3.82143        -0.015531      0.006566     -0.000313
      1.99680     -2.52040      5.49773        -0.010815     -0.001741     -0.003276
     -1.05384      5.10536      4.80662        -0.005006     -0.002940     -0.002590
     -4.20301     -3.38363      7.77998         0.002317      0.001441     -0.003591
     -3.33102     -0.87637      7.86915        -0.001088      0.008020      0.007505
     -1.71934      0.08706      9.78827         0.018960     -0.012422     -0.001433
     -1.74231      1.33167      2.43418         0.011112     -0.005788      0.001621
     -1.69506      1.09538      7.33251         0.011091     -0.002775      0.005405
     -1.06681      1.91795      4.89597        -0.010363      0.012007      0.001540
     -0.77716      3.52707      6.97038        -0.008904      0.006624      0.003092
     -0.73406     -1.35570      7.76672        -0.002303     -0.015426     -0.012052
     -0.52713     -1.05650     11.91845         0.001214     -0.007301      0.013750
     -4.72198      1.71105      9.70305        -0.066212     -0.134662      0.058382
      0.74422     -3.49820      7.72123         0.040008      0.007075     -0.003804
      0.84911      5.56502      6.65059         0.006222     -0.010045     -0.010755
      0.77035      1.09878      3.12659         0.005810      0.002605      0.023168
      0.87076     -1.86054      9.83702        -0.015531      0.001959      0.002156
      0.87977      1.43430      6.64219         0.003725      0.015426     -0.014679
      1.51136     -4.92524      9.81306         0.017612     -0.003222     -0.000158
      1.92669     -1.12573      7.55734        -0.002350      0.023852      0.012869
      1.98741     -0.53913      4.84414         0.022350     -0.000480      0.002931
     -2.09170      1.03473     12.23742        -0.001452     -0.004982     -0.009316
     -5.84939     -1.33176      7.23285         0.006198      0.002395     -0.007538
     -1.72691      5.99453      7.13357         0.015794      0.020143     -0.001373
      3.39866      1.20479      3.45977         0.007026      0.025556      0.003703
      3.70719      0.90024      6.58619         0.008825      0.007139      0.002796
      4.54564      3.38665      6.99105         0.016022     -0.001608      0.002787
     -4.60114     -1.84317      8.13988         0.003191      0.002407     -0.002084
     -1.86356     -0.26774      8.19635         0.012895     -0.011814     -0.001815
     -1.86019     -0.31558     11.36210         0.009999     -0.014166     -0.003227
     -0.65555      5.02799      6.37011         0.000076      0.007624     -0.005609
     -0.61779      1.96995      6.46834        -0.003414      0.014098     -0.000051
     -0.57972      1.97507      3.34992         0.007202      0.005073      0.009277
      0.72919     -1.94283      8.22825         0.007263      0.007932      0.000640
      0.75474     -1.94413     11.44227         0.003608     -0.000553      0.005712
      0.90831     -4.99665      8.31569         0.030760      0.011254     -0.003719
      2.11123      0.26209      3.34807         0.027857      0.022879      0.010297
      4.94570      1.88181      6.46267         0.025464     -0.000974     -0.000777
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14754346 eV

  ML energy  without entropy=     -320.14754346  ML energy(sigma->0) =     -320.14754346

      MLFF:  cpu time      0.0112: real time      0.0118
     LOOP+:  cpu time      0.0112: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.01200285 E(eV): -.32014754E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      572  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.46259   -12.09653   -11.98236     1.58269    -0.74251     0.03425
  in kB     -24.81712   -24.08816   -23.86081     3.15165    -1.47859     0.06821
  external pressure =      -24.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.26 kB
  Total+kin.   -24.817     -24.088     -23.861       3.152      -1.479       0.068
  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)
 -----------------------------------------------------------------------------------
      2.13760      0.25964      6.57134         0.009720      0.025349      0.006813
     -3.93668      2.50381      9.45933        -0.152483     -0.040174     -0.091475
      1.38513     -1.89601      4.84009        -0.030943      0.021121      0.001120
      0.36012     -1.81237      5.22453        -0.005816      0.012403      0.003992
      1.38873     -2.28593      3.82142        -0.015499      0.006528     -0.000324
      1.99647     -2.52046      5.49762        -0.010872     -0.001748     -0.003251
     -1.05387      5.10534      4.80661        -0.005034     -0.002849     -0.002564
     -4.20300     -3.38362      7.77996         0.002347      0.001478     -0.003494
     -3.33102     -0.87632      7.86919        -0.001096      0.008061      0.007517
     -1.71924      0.08699      9.78826         0.018906     -0.012317     -0.001417
     -1.74224      1.33163      2.43419         0.011134     -0.005736      0.001554
     -1.69500      1.09537      7.33254         0.011100     -0.002726      0.005431
     -1.06687      1.91802      4.89598        -0.010327      0.011933      0.001535
     -0.77721      3.52710      6.97040        -0.008894      0.006601      0.003068
     -0.73408     -1.35579      7.76665        -0.002319     -0.015372     -0.011989
     -0.52712     -1.05654     11.91853         0.001232     -0.007259      0.013697
     -4.72237      1.71027      9.70338        -0.065394     -0.134422      0.058516
      0.74445     -3.49816      7.72121         0.039905      0.007072     -0.003828
      0.84914      5.56496      6.65053         0.006228     -0.010049     -0.010755
      0.77039      1.09880      3.12672         0.005802      0.002599      0.023124
      0.87067     -1.86053      9.83703        -0.015498      0.001930      0.002142
      0.87979      1.43439      6.64211         0.003759      0.015413     -0.014660
      1.51146     -4.92526      9.81306         0.017525     -0.003208     -0.000199
      1.92667     -1.12559      7.55742        -0.002359      0.023801      0.012826
      1.98754     -0.53913      4.84415         0.022103     -0.000596      0.002916
     -2.09170      1.03470     12.23736        -0.001508     -0.004962     -0.009326
     -5.84935     -1.33174      7.23280         0.006202      0.002414     -0.007532
     -1.72682      5.99465      7.13357         0.015748      0.020025     -0.001316
      3.39870      1.20494      3.45979         0.006966      0.025441      0.003715
      3.70724      0.90028      6.58621         0.008799      0.007108      0.002730
      4.54574      3.38664      6.99106         0.016030     -0.001602      0.002784
     -4.60113     -1.84316      8.13987         0.003183      0.002484     -0.002020
     -1.86352     -0.26778      8.19635         0.012863     -0.011713     -0.001768
     -1.86016     -0.31563     11.36209         0.009979     -0.014122     -0.003229
     -0.65555      5.02802      6.37009         0.000086      0.007599     -0.005584
     -0.61780      1.97000      6.46834        -0.003347      0.014060     -0.000061
     -0.57969      1.97509      3.34995         0.007219      0.005089      0.009257
      0.72922     -1.94281      8.22825         0.007226      0.007937      0.000624
      0.75475     -1.94413     11.44229         0.003634     -0.000542      0.005688
      0.90841     -4.99662      8.31568         0.030578      0.011228     -0.003764
      2.11132      0.26216      3.34811         0.027713      0.022703      0.010337
      4.94579      1.88181      6.46267         0.025407     -0.000980     -0.000829
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14804663 eV

  ML energy  without entropy=     -320.14804663  ML energy(sigma->0) =     -320.14804663

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.01396456 E(eV): -.32014805E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      573  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.46537   -12.10409   -11.98622     1.58249    -0.74259     0.03527
  in kB     -24.82264   -24.10323   -23.86850     3.15125    -1.47874     0.07023
  external pressure =      -24.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.26 kB
  Total+kin.   -24.822     -24.103     -23.868       3.151      -1.479       0.070
  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)
 -----------------------------------------------------------------------------------
      2.13763      0.25973      6.57137         0.009680      0.025223      0.006678
     -3.93785      2.50350      9.45863        -0.152156     -0.040012     -0.091284
      1.38489     -1.89584      4.84010        -0.031069      0.021002      0.001057
      0.35995     -1.81199      5.22466        -0.005865      0.012362      0.003924
      1.38826     -2.28572      3.82141        -0.015467      0.006490     -0.000334
      1.99614     -2.52051      5.49752        -0.010929     -0.001754     -0.003225
     -1.05389      5.10533      4.80659        -0.005063     -0.002759     -0.002539
     -4.20299     -3.38361      7.77994         0.002375      0.001514     -0.003398
     -3.33103     -0.87628      7.86923        -0.001102      0.008101      0.007529
     -1.71913      0.08692      9.78825         0.018852     -0.012212     -0.001400
     -1.74218      1.33160      2.43420         0.011156     -0.005685      0.001488
     -1.69494      1.09535      7.33257         0.011109     -0.002677      0.005456
     -1.06693      1.91809      4.89599        -0.010292      0.011859      0.001530
     -0.77726      3.52714      6.97042        -0.008883      0.006578      0.003044
     -0.73409     -1.35587      7.76658        -0.002335     -0.015318     -0.011925
     -0.52712     -1.05658     11.91861         0.001249     -0.007218      0.013643
     -4.72275      1.70950      9.70372        -0.064579     -0.134184      0.058650
      0.74468     -3.49812      7.72118         0.039800      0.007069     -0.003851
      0.84918      5.56490      6.65047         0.006234     -0.010053     -0.010755
      0.77042      1.09881      3.12686         0.005794      0.002593      0.023078
      0.87058     -1.86052      9.83704        -0.015465      0.001901      0.002128
      0.87981      1.43448      6.64202         0.003792      0.015399     -0.014643
      1.51157     -4.92528      9.81306         0.017438     -0.003193     -0.000241
      1.92666     -1.12545      7.55749        -0.002369      0.023751      0.012784
      1.98767     -0.53913      4.84417         0.021857     -0.000711      0.002900
     -2.09171      1.03467     12.23731        -0.001564     -0.004941     -0.009334
     -5.84932     -1.33173      7.23276         0.006207      0.002432     -0.007526
     -1.72673      5.99477      7.13356         0.015701      0.019908     -0.001260
      3.39874      1.20509      3.45981         0.006907      0.025326      0.003727
      3.70729      0.90032      6.58623         0.008773      0.007078      0.002664
      4.54583      3.38663      6.99108         0.016036     -0.001596      0.002781
     -4.60112     -1.84315      8.13986         0.003175      0.002560     -0.001958
     -1.86348     -0.26782      8.19634         0.012830     -0.011612     -0.001721
     -1.86012     -0.31568     11.36208         0.009958     -0.014079     -0.003230
     -0.65555      5.02804      6.37008         0.000096      0.007575     -0.005561
     -0.61781      1.97005      6.46834        -0.003280      0.014023     -0.000071
     -0.57967      1.97510      3.34998         0.007235      0.005104      0.009237
      0.72924     -1.94278      8.22825         0.007190      0.007942      0.000607
      0.75477     -1.94413     11.44231         0.003660     -0.000531      0.005664
      0.90851     -4.99658      8.31567         0.030396      0.011202     -0.003809
      2.11142      0.26224      3.34814         0.027568      0.022528      0.010375
      4.94587      1.88180      6.46267         0.025349     -0.000986     -0.000880
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14854814 eV

  ML energy  without entropy=     -320.14854814  ML energy(sigma->0) =     -320.14854814

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.01592522 E(eV): -.32014855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      574  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.46816   -12.11167   -11.99006     1.58228    -0.74266     0.03628
  in kB     -24.82821   -24.11831   -23.87615     3.15083    -1.47889     0.07225
  external pressure =      -24.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.27 kB
  Total+kin.   -24.828     -24.118     -23.876       3.151      -1.479       0.072
  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)
 -----------------------------------------------------------------------------------
      2.13766      0.25982      6.57139         0.009639      0.025099      0.006545
     -3.93902      2.50319      9.45792        -0.151829     -0.039851     -0.091095
      1.38465     -1.89568      4.84011        -0.031192      0.020885      0.000996
      0.35977     -1.81160      5.22478        -0.005913      0.012322      0.003857
      1.38778     -2.28552      3.82140        -0.015435      0.006452     -0.000344
      1.99581     -2.52056      5.49742        -0.010986     -0.001760     -0.003199
     -1.05392      5.10531      4.80658        -0.005090     -0.002669     -0.002513
     -4.20297     -3.38360      7.77992         0.002404      0.001550     -0.003303
     -3.33104     -0.87623      7.86927        -0.001109      0.008140      0.007540
     -1.71902      0.08684      9.78824         0.018799     -0.012109     -0.001384
     -1.74211      1.33157      2.43421         0.011177     -0.005634      0.001423
     -1.69487      1.09533      7.33260         0.011117     -0.002628      0.005481
     -1.06699      1.91816      4.89600        -0.010257      0.011785      0.001524
     -0.77731      3.52718      6.97043        -0.008872      0.006556      0.003020
     -0.73410     -1.35596      7.76651        -0.002351     -0.015264     -0.011862
     -0.52711     -1.05662     11.91869         0.001266     -0.007176      0.013590
     -4.72313      1.70872      9.70405        -0.063767     -0.133945      0.058784
      0.74491     -3.49808      7.72116         0.039693      0.007066     -0.003874
      0.84921      5.56484      6.65041         0.006239     -0.010057     -0.010754
      0.77045      1.09883      3.12699         0.005786      0.002587      0.023031
      0.87049     -1.86050      9.83705        -0.015432      0.001873      0.002114
      0.87983      1.43457      6.64194         0.003825      0.015385     -0.014625
      1.51167     -4.92529      9.81306         0.017353     -0.003177     -0.000282
      1.92665     -1.12532      7.55757        -0.002379      0.023699      0.012741
      1.98779     -0.53914      4.84419         0.021614     -0.000824      0.002885
     -2.09172      1.03464     12.23726        -0.001620     -0.004921     -0.009342
     -5.84928     -1.33172      7.23272         0.006211      0.002450     -0.007520
     -1.72664      5.99488      7.13355         0.015655      0.019792     -0.001205
      3.39878      1.20523      3.45983         0.006848      0.025211      0.003740
      3.70734      0.90036      6.58624         0.008747      0.007047      0.002598
      4.54592      3.38662      6.99109         0.016042     -0.001591      0.002777
     -4.60111     -1.84314      8.13985         0.003167      0.002635     -0.001896
     -1.86344     -0.26786      8.19634         0.012798     -0.011512     -0.001674
     -1.86009     -0.31572     11.36207         0.009937     -0.014035     -0.003232
     -0.65555      5.02807      6.37006         0.000106      0.007551     -0.005537
     -0.61782      1.97009      6.46834        -0.003214      0.013985     -0.000081
     -0.57965      1.97512      3.35001         0.007250      0.005119      0.009218
      0.72926     -1.94276      8.22825         0.007153      0.007945      0.000591
      0.75478     -1.94413     11.44232         0.003686     -0.000520      0.005640
      0.90862     -4.99654      8.31566         0.030215      0.011176     -0.003852
      2.11151      0.26231      3.34817         0.027424      0.022355      0.010412
      4.94595      1.88180      6.46266         0.025292     -0.000991     -0.000931
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14904800 eV

  ML energy  without entropy=     -320.14904800  ML energy(sigma->0) =     -320.14904800

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.01788484 E(eV): -.32014905E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      575  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.47098   -12.11926   -11.99389     1.58205    -0.74274     0.03729
  in kB     -24.83382   -24.13342   -23.88378     3.15038    -1.47903     0.07426
  external pressure =      -24.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.28 kB
  Total+kin.   -24.834     -24.133     -23.884       3.150      -1.479       0.074
  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)
 -----------------------------------------------------------------------------------
      2.13770      0.25991      6.57142         0.009600      0.024975      0.006414
     -3.94020      2.50288      9.45722        -0.151504     -0.039694     -0.090907
      1.38442     -1.89552      4.84012        -0.031313      0.020769      0.000935
      0.35959     -1.81122      5.22490        -0.005961      0.012282      0.003790
      1.38730     -2.28532      3.82139        -0.015402      0.006415     -0.000354
      1.99547     -2.52062      5.49732        -0.011041     -0.001765     -0.003173
     -1.05395      5.10529      4.80656        -0.005118     -0.002579     -0.002489
     -4.20296     -3.38359      7.77990         0.002432      0.001586     -0.003208
     -3.33104     -0.87619      7.86932        -0.001115      0.008178      0.007551
     -1.71891      0.08677      9.78824         0.018746     -0.012006     -0.001368
     -1.74205      1.33154      2.43422         0.011198     -0.005583      0.001358
     -1.69481      1.09532      7.33263         0.011126     -0.002580      0.005506
     -1.06705      1.91822      4.89601        -0.010223      0.011712      0.001519
     -0.77736      3.52722      6.97045        -0.008861      0.006533      0.002995
     -0.73412     -1.35605      7.76644        -0.002366     -0.015211     -0.011800
     -0.52710     -1.05667     11.91877         0.001283     -0.007135      0.013537
     -4.72350      1.70795      9.70439        -0.062959     -0.133707      0.058917
      0.74514     -3.49804      7.72114         0.039585      0.007062     -0.003897
      0.84925      5.56478      6.65035         0.006245     -0.010062     -0.010754
      0.77049      1.09884      3.12712         0.005777      0.002582      0.022983
      0.87040     -1.86049      9.83707        -0.015398      0.001844      0.002101
      0.87985      1.43465      6.64186         0.003858      0.015372     -0.014607
      1.51177     -4.92531      9.81305         0.017269     -0.003161     -0.000323
      1.92663     -1.12518      7.55764        -0.002389      0.023648      0.012699
      1.98792     -0.53914      4.84420         0.021372     -0.000935      0.002869
     -2.09173      1.03462     12.23720        -0.001676     -0.004901     -0.009350
     -5.84924     -1.33170      7.23267         0.006215      0.002468     -0.007514
     -1.72655      5.99500      7.13354         0.015609      0.019677     -0.001150
      3.39882      1.20538      3.45985         0.006789      0.025096      0.003754
      3.70739      0.90040      6.58626         0.008722      0.007016      0.002533
      4.54601      3.38661      6.99111         0.016047     -0.001585      0.002774
     -4.60110     -1.84313      8.13985         0.003160      0.002710     -0.001834
     -1.86339     -0.26789      8.19633         0.012766     -0.011413     -0.001629
     -1.86006     -0.31577     11.36206         0.009916     -0.013992     -0.003233
     -0.65555      5.02809      6.37004         0.000117      0.007527     -0.005514
     -0.61783      1.97014      6.46834        -0.003148      0.013947     -0.000092
     -0.57962      1.97514      3.35004         0.007265      0.005134      0.009198
      0.72929     -1.94273      8.22826         0.007116      0.007948      0.000576
      0.75479     -1.94413     11.44234         0.003711     -0.000509      0.005617
      0.90872     -4.99650      8.31564         0.030034      0.011148     -0.003895
      2.11160      0.26239      3.34821         0.027280      0.022184      0.010448
      4.94604      1.88180      6.46266         0.025235     -0.000996     -0.000982
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.14954621 eV

  ML energy  without entropy=     -320.14954621  ML energy(sigma->0) =     -320.14954621

      MLFF:  cpu time      0.0098: real time      0.0192
     LOOP+:  cpu time      0.0098: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.01984342 E(eV): -.32014955E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      576  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.47382   -12.12685   -11.99771     1.58181    -0.74280     0.03829
  in kB     -24.83948   -24.14855   -23.89138     3.14990    -1.47916     0.07625
  external pressure =      -24.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.29 kB
  Total+kin.   -24.839     -24.148     -23.891       3.150      -1.479       0.076
  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)
 -----------------------------------------------------------------------------------
      2.13773      0.25999      6.57144         0.009560      0.024852      0.006284
     -3.94137      2.50257      9.45652        -0.151179     -0.039539     -0.090721
      1.38418     -1.89536      4.84013        -0.031433      0.020655      0.000875
      0.35941     -1.81084      5.22503        -0.006008      0.012243      0.003723
      1.38683     -2.28512      3.82138        -0.015369      0.006377     -0.000363
      1.99513     -2.52067      5.49722        -0.011096     -0.001770     -0.003147
     -1.05398      5.10528      4.80655        -0.005145     -0.002490     -0.002464
     -4.20295     -3.38358      7.77988         0.002459      0.001622     -0.003113
     -3.33105     -0.87614      7.86936        -0.001121      0.008216      0.007561
     -1.71880      0.08670      9.78823         0.018693     -0.011904     -0.001352
     -1.74199      1.33150      2.43423         0.011217     -0.005531      0.001294
     -1.69475      1.09530      7.33266         0.011134     -0.002533      0.005530
     -1.06711      1.91829      4.89602        -0.010189      0.011638      0.001513
     -0.77741      3.52726      6.97047        -0.008849      0.006510      0.002970
     -0.73413     -1.35614      7.76637        -0.002380     -0.015157     -0.011737
     -0.52710     -1.05671     11.91885         0.001301     -0.007094      0.013485
     -4.72388      1.70717      9.70473        -0.062153     -0.133468      0.059051
      0.74537     -3.49800      7.72112         0.039476      0.007058     -0.003918
      0.84928      5.56473      6.65028         0.006251     -0.010066     -0.010753
      0.77052      1.09886      3.12726         0.005768      0.002577      0.022935
      0.87032     -1.86048      9.83708        -0.015364      0.001815      0.002087
      0.87988      1.43474      6.64177         0.003891      0.015358     -0.014590
      1.51187     -4.92533      9.81305         0.017185     -0.003145     -0.000363
      1.92662     -1.12504      7.55771        -0.002399      0.023597      0.012658
      1.98805     -0.53914      4.84422         0.021132     -0.001043      0.002854
     -2.09174      1.03459     12.23715        -0.001731     -0.004881     -0.009357
     -5.84921     -1.33169      7.23263         0.006219      0.002486     -0.007508
     -1.72645      5.99511      7.13353         0.015563      0.019562     -0.001097
      3.39886      1.20553      3.45987         0.006731      0.024981      0.003769
      3.70744      0.90044      6.58627         0.008697      0.006985      0.002468
      4.54610      3.38660      6.99113         0.016050     -0.001579      0.002770
     -4.60109     -1.84313      8.13984         0.003153      0.002785     -0.001773
     -1.86335     -0.26793      8.19632         0.012734     -0.011315     -0.001583
     -1.86002     -0.31582     11.36205         0.009895     -0.013948     -0.003234
     -0.65555      5.02812      6.37002         0.000127      0.007503     -0.005492
     -0.61784      1.97019      6.46834        -0.003083      0.013909     -0.000103
     -0.57960      1.97515      3.35007         0.007279      0.005149      0.009177
      0.72931     -1.94270      8.22826         0.007080      0.007950      0.000561
      0.75480     -1.94414     11.44236         0.003736     -0.000498      0.005593
      0.90882     -4.99647      8.31563         0.029853      0.011121     -0.003936
      2.11169      0.26246      3.34824         0.027136      0.022014      0.010483
      4.94612      1.88179      6.46266         0.025177     -0.001000     -0.001033
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15004280 eV

  ML energy  without entropy=     -320.15004280  ML energy(sigma->0) =     -320.15004280

      MLFF:  cpu time      0.0140: real time      0.0201
     LOOP+:  cpu time      0.0140: real time      0.0201

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.02180098 E(eV): -.32015004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      577  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.47669   -12.13446   -12.00151     1.58155    -0.74286     0.03929
  in kB     -24.84518   -24.16370   -23.89895     3.14939    -1.47929     0.07824
  external pressure =      -24.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.30 kB
  Total+kin.   -24.845     -24.164     -23.899       3.149      -1.479       0.078
  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)
 -----------------------------------------------------------------------------------
      2.13776      0.26008      6.57146         0.009521      0.024729      0.006156
     -3.94254      2.50226      9.45581        -0.150856     -0.039388     -0.090537
      1.38394     -1.89520      4.84013        -0.031550      0.020543      0.000816
      0.35922     -1.81046      5.22514        -0.006054      0.012204      0.003658
      1.38635     -2.28492      3.82137        -0.015336      0.006340     -0.000372
      1.99479     -2.52072      5.49712        -0.011151     -0.001774     -0.003121
     -1.05401      5.10526      4.80653        -0.005172     -0.002402     -0.002440
     -4.20293     -3.38358      7.77986         0.002487      0.001657     -0.003019
     -3.33105     -0.87609      7.86941        -0.001127      0.008253      0.007571
     -1.71869      0.08663      9.78822         0.018640     -0.011803     -0.001336
     -1.74192      1.33147      2.43424         0.011237     -0.005480      0.001230
     -1.69468      1.09529      7.33270         0.011142     -0.002486      0.005553
     -1.06717      1.91836      4.89603        -0.010155      0.011564      0.001507
     -0.77746      3.52729      6.97049        -0.008837      0.006488      0.002945
     -0.73414     -1.35623      7.76631        -0.002395     -0.015103     -0.011675
     -0.52709     -1.05675     11.91893         0.001317     -0.007052      0.013432
     -4.72424      1.70640      9.70507        -0.061349     -0.133229      0.059184
      0.74560     -3.49795      7.72109         0.039365      0.007053     -0.003939
      0.84932      5.56467      6.65022         0.006256     -0.010070     -0.010752
      0.77055      1.09887      3.12739         0.005759      0.002572      0.022885
      0.87023     -1.86047      9.83709        -0.015329      0.001787      0.002074
      0.87990      1.43483      6.64169         0.003923      0.015343     -0.014572
      1.51197     -4.92535      9.81305         0.017103     -0.003128     -0.000403
      1.92661     -1.12490      7.55779        -0.002409      0.023545      0.012616
      1.98817     -0.53915      4.84424         0.020893     -0.001150      0.002838
     -2.09175      1.03456     12.23709        -0.001786     -0.004861     -0.009364
     -5.84917     -1.33167      7.23259         0.006222      0.002504     -0.007502
     -1.72636      5.99523      7.13353         0.015518      0.019449     -0.001044
      3.39890      1.20567      3.45989         0.006673      0.024866      0.003784
      3.70749      0.90048      6.58629         0.008673      0.006953      0.002403
      4.54620      3.38659      6.99114         0.016053     -0.001574      0.002766
     -4.60108     -1.84312      8.13984         0.003146      0.002859     -0.001713
     -1.86331     -0.26797      8.19632         0.012703     -0.011217     -0.001538
     -1.85999     -0.31586     11.36204         0.009874     -0.013905     -0.003235
     -0.65555      5.02814      6.37000         0.000137      0.007480     -0.005469
     -0.61785      1.97023      6.46834        -0.003019      0.013871     -0.000114
     -0.57957      1.97517      3.35010         0.007292      0.005164      0.009157
      0.72934     -1.94268      8.22826         0.007043      0.007951      0.000546
      0.75481     -1.94414     11.44238         0.003761     -0.000487      0.005570
      0.90892     -4.99643      8.31562         0.029673      0.011093     -0.003977
      2.11178      0.26253      3.34828         0.026993      0.021846      0.010517
      4.94620      1.88179      6.46265         0.025120     -0.001004     -0.001084
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15053777 eV

  ML energy  without entropy=     -320.15053777  ML energy(sigma->0) =     -320.15053777

      MLFF:  cpu time      0.0126: real time      0.0128
     LOOP+:  cpu time      0.0126: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.02375751 E(eV): -.32015054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      578  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.47954   -12.14205   -12.00529     1.58125    -0.74294     0.04030
  in kB     -24.85086   -24.17882   -23.90648     3.14879    -1.47943     0.08026
  external pressure =      -24.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.31 kB
  Total+kin.   -24.851     -24.179     -23.906       3.149      -1.479       0.080
  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)
 -----------------------------------------------------------------------------------
      2.13780      0.26016      6.57148         0.009477      0.024613      0.006027
     -3.94371      2.50196      9.45511        -0.150527     -0.039244     -0.090351
      1.38369     -1.89504      4.84014        -0.031665      0.020433      0.000758
      0.35904     -1.81008      5.22526        -0.006100      0.012165      0.003592
      1.38587     -2.28473      3.82136        -0.015302      0.006303     -0.000381
      1.99445     -2.52078      5.49703        -0.011204     -0.001778     -0.003094
     -1.05404      5.10525      4.80652        -0.005199     -0.002314     -0.002416
     -4.20292     -3.38357      7.77984         0.002513      0.001692     -0.002925
     -3.33106     -0.87604      7.86945        -0.001132      0.008289      0.007580
     -1.71858      0.08656      9.78821         0.018587     -0.011703     -0.001320
     -1.74186      1.33144      2.43424         0.011255     -0.005430      0.001166
     -1.69462      1.09527      7.33273         0.011150     -0.002440      0.005576
     -1.06723      1.91843      4.89604        -0.010122      0.011490      0.001501
     -0.77752      3.52733      6.97050        -0.008824      0.006465      0.002919
     -0.73416     -1.35632      7.76624        -0.002409     -0.015050     -0.011613
     -0.52708     -1.05679     11.91900         0.001334     -0.007011      0.013380
     -4.72461      1.70562      9.70542        -0.060548     -0.132989      0.059316
      0.74583     -3.49791      7.72107         0.039253      0.007048     -0.003960
      0.84936      5.56461      6.65016         0.006262     -0.010074     -0.010751
      0.77059      1.09889      3.12752         0.005749      0.002567      0.022834
      0.87014     -1.86046      9.83710        -0.015293      0.001758      0.002061
      0.87992      1.43492      6.64160         0.003955      0.015329     -0.014555
      1.51207     -4.92537      9.81305         0.017021     -0.003111     -0.000443
      1.92659     -1.12477      7.55786        -0.002419      0.023493      0.012575
      1.98830     -0.53916      4.84425         0.020657     -0.001255      0.002823
     -2.09176      1.03453     12.23704        -0.001841     -0.004842     -0.009370
     -5.84914     -1.33166      7.23254         0.006226      0.002521     -0.007496
     -1.72627      5.99534      7.13352         0.015472      0.019336     -0.000992
      3.39894      1.20582      3.45992         0.006616      0.024752      0.003801
      3.70754      0.90052      6.58630         0.008649      0.006922      0.002339
      4.54629      3.38658      6.99116         0.016055     -0.001568      0.002762
     -4.60107     -1.84311      8.13983         0.003139      0.002933     -0.001653
     -1.86327     -0.26801      8.19631         0.012671     -0.011121     -0.001493
     -1.85996     -0.31591     11.36203         0.009853     -0.013862     -0.003236
     -0.65555      5.02816      6.36998         0.000147      0.007457     -0.005448
     -0.61786      1.97028      6.46834        -0.002954      0.013833     -0.000126
     -0.57955      1.97519      3.35013         0.007305      0.005179      0.009136
      0.72936     -1.94265      8.22826         0.007005      0.007952      0.000532
      0.75483     -1.94414     11.44240         0.003785     -0.000476      0.005547
      0.90901     -4.99639      8.31561         0.029494      0.011064     -0.004016
      2.11187      0.26261      3.34831         0.026850      0.021680      0.010549
      4.94629      1.88179      6.46265         0.025062     -0.001008     -0.001135
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15103114 eV

  ML energy  without entropy=     -320.15103114  ML energy(sigma->0) =     -320.15103114

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.02571303 E(eV): -.32015103E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      579  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.48244   -12.14968   -12.00906     1.58096    -0.74299     0.04129
  in kB     -24.85664   -24.19400   -23.91399     3.14822    -1.47954     0.08223
  external pressure =      -24.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.32 kB
  Total+kin.   -24.856     -24.194     -23.914       3.148      -1.480       0.082
  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)
 -----------------------------------------------------------------------------------
      2.13783      0.26025      6.57150         0.009439      0.024492      0.005902
     -3.94488      2.50165      9.45441        -0.150205     -0.039098     -0.090170
      1.38345     -1.89488      4.84015        -0.031779      0.020323      0.000701
      0.35885     -1.80970      5.22537        -0.006146      0.012127      0.003527
      1.38540     -2.28453      3.82135        -0.015268      0.006267     -0.000390
      1.99411     -2.52083      5.49693        -0.011257     -0.001782     -0.003067
     -1.05407      5.10523      4.80650        -0.005225     -0.002226     -0.002392
     -4.20290     -3.38356      7.77983         0.002540      0.001726     -0.002832
     -3.33107     -0.87600      7.86949        -0.001137      0.008325      0.007589
     -1.71847      0.08649      9.78820         0.018534     -0.011603     -0.001304
     -1.74179      1.33141      2.43425         0.011273     -0.005379      0.001104
     -1.69455      1.09526      7.33276         0.011158     -0.002395      0.005598
     -1.06729      1.91850      4.89604        -0.010090      0.011416      0.001495
     -0.77757      3.52737      6.97052        -0.008812      0.006443      0.002893
     -0.73417     -1.35640      7.76617        -0.002423     -0.014996     -0.011551
     -0.52707     -1.05683     11.91908         0.001351     -0.006969      0.013327
     -4.72497      1.70484      9.70576        -0.059751     -0.132749      0.059449
      0.74606     -3.49787      7.72105         0.039140      0.007043     -0.003980
      0.84939      5.56455      6.65010         0.006267     -0.010078     -0.010750
      0.77062      1.09890      3.12766         0.005740      0.002563      0.022782
      0.87005     -1.86045      9.83711        -0.015258      0.001730      0.002048
      0.87994      1.43501      6.64152         0.003986      0.015315     -0.014538
      1.51217     -4.92539      9.81305         0.016941     -0.003093     -0.000482
      1.92658     -1.12463      7.55793        -0.002429      0.023441      0.012534
      1.98842     -0.53916      4.84427         0.020421     -0.001358      0.002808
     -2.09177      1.03450     12.23698        -0.001896     -0.004823     -0.009376
     -5.84910     -1.33164      7.23250         0.006229      0.002538     -0.007489
     -1.72618      5.99545      7.13351         0.015426      0.019225     -0.000940
      3.39898      1.20596      3.45994         0.006559      0.024637      0.003819
      3.70759      0.90056      6.58632         0.008626      0.006890      0.002274
      4.54638      3.38657      6.99117         0.016056     -0.001562      0.002758
     -4.60106     -1.84310      8.13982         0.003132      0.003006     -0.001593
     -1.86323     -0.26804      8.19631         0.012640     -0.011024     -0.001449
     -1.85993     -0.31595     11.36202         0.009832     -0.013819     -0.003237
     -0.65555      5.02819      6.36997         0.000157      0.007434     -0.005426
     -0.61787      1.97032      6.46834        -0.002891      0.013794     -0.000138
     -0.57953      1.97520      3.35016         0.007317      0.005194      0.009115
      0.72938     -1.94262      8.22826         0.006968      0.007952      0.000518
      0.75484     -1.94414     11.44242         0.003809     -0.000465      0.005525
      0.90911     -4.99636      8.31559         0.029315      0.011036     -0.004055
      2.11196      0.26268      3.34835         0.026707      0.021515      0.010580
      4.94637      1.88178      6.46265         0.025004     -0.001011     -0.001186
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15152291 eV

  ML energy  without entropy=     -320.15152291  ML energy(sigma->0) =     -320.15152291

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.02766753 E(eV): -.32015152E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      580  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.48536   -12.15731   -12.01282     1.58066    -0.74304     0.04228
  in kB     -24.86246   -24.20920   -23.92147     3.14761    -1.47964     0.08420
  external pressure =      -24.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.33 kB
  Total+kin.   -24.862     -24.209     -23.921       3.148      -1.480       0.084
  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)
 -----------------------------------------------------------------------------------
      2.13786      0.26033      6.57152         0.009401      0.024372      0.005779
     -3.94605      2.50135      9.45371        -0.149884     -0.038954     -0.089990
      1.38320     -1.89472      4.84015        -0.031891      0.020216      0.000645
      0.35866     -1.80932      5.22549        -0.006191      0.012090      0.003463
      1.38492     -2.28433      3.82134        -0.015234      0.006230     -0.000399
      1.99376     -2.52089      5.49683        -0.011309     -0.001785     -0.003040
     -1.05410      5.10522      4.80649        -0.005251     -0.002139     -0.002368
     -4.20289     -3.38355      7.77981         0.002566      0.001761     -0.002740
     -3.33107     -0.87595      7.86954        -0.001142      0.008360      0.007597
     -1.71836      0.08643      9.78820         0.018482     -0.011504     -0.001289
     -1.74172      1.33137      2.43426         0.011290     -0.005328      0.001041
     -1.69449      1.09524      7.33279         0.011166     -0.002349      0.005620
     -1.06735      1.91856      4.89605        -0.010058      0.011342      0.001489
     -0.77762      3.52741      6.97054        -0.008798      0.006420      0.002867
     -0.73419     -1.35649      7.76610        -0.002437     -0.014943     -0.011490
     -0.52707     -1.05687     11.91916         0.001368     -0.006928      0.013275
     -4.72532      1.70407      9.70610        -0.058956     -0.132509      0.059581
      0.74629     -3.49783      7.72103         0.039025      0.007037     -0.003999
      0.84943      5.56449      6.65003         0.006272     -0.010082     -0.010748
      0.77065      1.09892      3.12779         0.005730      0.002559      0.022729
      0.86996     -1.86044      9.83713        -0.015222      0.001702      0.002035
      0.87997      1.43510      6.64143         0.004017      0.015300     -0.014521
      1.51227     -4.92540      9.81304         0.016861     -0.003075     -0.000521
      1.92656     -1.12449      7.55801        -0.002439      0.023389      0.012493
      1.98854     -0.53917      4.84429         0.020188     -0.001459      0.002792
     -2.09178      1.03447     12.23693        -0.001951     -0.004804     -0.009382
     -5.84906     -1.33163      7.23245         0.006232      0.002555     -0.007483
     -1.72609      5.99557      7.13351         0.015381      0.019114     -0.000890
      3.39902      1.20611      3.45996         0.006503      0.024522      0.003837
      3.70764      0.90060      6.58633         0.008602      0.006858      0.002210
      4.54648      3.38656      6.99119         0.016056     -0.001556      0.002753
     -4.60105     -1.84309      8.13982         0.003125      0.003078     -0.001534
     -1.86318     -0.26808      8.19630         0.012609     -0.010929     -0.001405
     -1.85989     -0.31600     11.36201         0.009810     -0.013777     -0.003237
     -0.65555      5.02821      6.36995         0.000167      0.007411     -0.005405
     -0.61788      1.97037      6.46834        -0.002828      0.013756     -0.000151
     -0.57950      1.97522      3.35019         0.007328      0.005208      0.009094
      0.72941     -1.94260      8.22827         0.006931      0.007952      0.000504
      0.75485     -1.94414     11.44244         0.003833     -0.000453      0.005502
      0.90921     -4.99632      8.31558         0.029136      0.011007     -0.004093
      2.11205      0.26275      3.34838         0.026564      0.021352      0.010610
      4.94645      1.88178      6.46264         0.024947     -0.001014     -0.001237
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15201309 eV

  ML energy  without entropy=     -320.15201309  ML energy(sigma->0) =     -320.15201309

      MLFF:  cpu time      0.0097: real time      0.0172
     LOOP+:  cpu time      0.0097: real time      0.0172

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.02962103 E(eV): -.32015201E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      581  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.48831   -12.16495   -12.01656     1.58034    -0.74309     0.04327
  in kB     -24.86832   -24.22442   -23.92892     3.14698    -1.47974     0.08616
  external pressure =      -24.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.34 kB
  Total+kin.   -24.868     -24.224     -23.929       3.147      -1.480       0.086
  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)
 -----------------------------------------------------------------------------------
      2.13789      0.26042      6.57155         0.009363      0.024253      0.005657
     -3.94722      2.50104      9.45301        -0.149563     -0.038814     -0.089811
      1.38296     -1.89456      4.84016        -0.032001      0.020109      0.000590
      0.35847     -1.80895      5.22560        -0.006235      0.012052      0.003398
      1.38444     -2.28414      3.82132        -0.015200      0.006194     -0.000407
      1.99341     -2.52094      5.49674        -0.011361     -0.001787     -0.003013
     -1.05413      5.10521      4.80648        -0.005277     -0.002053     -0.002345
     -4.20287     -3.38354      7.77979         0.002592      0.001795     -0.002647
     -3.33108     -0.87590      7.86958        -0.001146      0.008394      0.007605
     -1.71826      0.08636      9.78819         0.018429     -0.011407     -0.001273
     -1.74166      1.33134      2.43426         0.011306     -0.005278      0.000980
     -1.69442      1.09523      7.33282         0.011173     -0.002305      0.005642
     -1.06741      1.91863      4.89606        -0.010026      0.011268      0.001483
     -0.77767      3.52745      6.97056        -0.008785      0.006398      0.002840
     -0.73420     -1.35658      7.76603        -0.002451     -0.014889     -0.011428
     -0.52706     -1.05691     11.91924         0.001385     -0.006886      0.013224
     -4.72567      1.70329      9.70645        -0.058164     -0.132269      0.059713
      0.74652     -3.49779      7.72100         0.038909      0.007031     -0.004018
      0.84947      5.56443      6.64997         0.006278     -0.010086     -0.010747
      0.77069      1.09893      3.12792         0.005720      0.002555      0.022675
      0.86987     -1.86043      9.83714        -0.015185      0.001674      0.002023
      0.87999      1.43519      6.64135         0.004048      0.015286     -0.014504
      1.51237     -4.92542      9.81304         0.016782     -0.003057     -0.000559
      1.92655     -1.12436      7.55808        -0.002448      0.023336      0.012452
      1.98866     -0.53918      4.84430         0.019956     -0.001559      0.002777
     -2.09179      1.03444     12.23688        -0.002005     -0.004786     -0.009387
     -5.84903     -1.33161      7.23241         0.006235      0.002572     -0.007476
     -1.72600      5.99568      7.13350         0.015335      0.019004     -0.000840
      3.39906      1.20625      3.45998         0.006447      0.024408      0.003856
      3.70769      0.90064      6.58634         0.008579      0.006825      0.002147
      4.54657      3.38655      6.99121         0.016055     -0.001550      0.002749
     -4.60104     -1.84308      8.13981         0.003119      0.003150     -0.001475
     -1.86314     -0.26812      8.19630         0.012579     -0.010834     -0.001361
     -1.85986     -0.31605     11.36200         0.009789     -0.013734     -0.003237
     -0.65555      5.02824      6.36993         0.000177      0.007389     -0.005384
     -0.61789      1.97042      6.46834        -0.002765      0.013717     -0.000164
     -0.57948      1.97524      3.35022         0.007338      0.005223      0.009073
      0.72943     -1.94257      8.22827         0.006893      0.007950      0.000491
      0.75486     -1.94414     11.44245         0.003856     -0.000442      0.005480
      0.90931     -4.99628      8.31557         0.028958      0.010977     -0.004129
      2.11214      0.26282      3.34842         0.026421      0.021190      0.010639
      4.94654      1.88178      6.46264         0.024889     -0.001016     -0.001287
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15250171 eV

  ML energy  without entropy=     -320.15250171  ML energy(sigma->0) =     -320.15250171

      MLFF:  cpu time      0.0102: real time      0.0127
     LOOP+:  cpu time      0.0102: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.03157353 E(eV): -.32015250E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      582  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.49127   -12.17260   -12.02028     1.58001    -0.74314     0.04425
  in kB     -24.87422   -24.23965   -23.93633     3.14631    -1.47983     0.08811
  external pressure =      -24.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.35 kB
  Total+kin.   -24.874     -24.239     -23.936       3.146      -1.480       0.088
  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)
 -----------------------------------------------------------------------------------
      2.13793      0.26050      6.57157         0.009326      0.024135      0.005537
     -3.94838      2.50074      9.45230        -0.149242     -0.038676     -0.089634
      1.38271     -1.89440      4.84017        -0.032109      0.020005      0.000536
      0.35828     -1.80857      5.22571        -0.006279      0.012016      0.003335
      1.38397     -2.28394      3.82131        -0.015166      0.006158     -0.000415
      1.99306     -2.52100      5.49664        -0.011412     -0.001790     -0.002986
     -1.05416      5.10519      4.80646        -0.005302     -0.001966     -0.002322
     -4.20286     -3.38353      7.77978         0.002618      0.001829     -0.002556
     -3.33109     -0.87585      7.86963        -0.001151      0.008428      0.007612
     -1.71815      0.08629      9.78818         0.018377     -0.011310     -0.001258
     -1.74159      1.33131      2.43427         0.011322     -0.005228      0.000919
     -1.69436      1.09522      7.33286         0.011181     -0.002261      0.005663
     -1.06747      1.91870      4.89607        -0.009995      0.011195      0.001476
     -0.77772      3.52748      6.97057        -0.008771      0.006376      0.002814
     -0.73421     -1.35667      7.76597        -0.002464     -0.014836     -0.011367
     -0.52705     -1.05695     11.91932         0.001401     -0.006845      0.013172
     -4.72602      1.70252      9.70680        -0.057376     -0.132029      0.059845
      0.74675     -3.49775      7.72098         0.038792      0.007024     -0.004036
      0.84950      5.56437      6.64991         0.006283     -0.010090     -0.010745
      0.77072      1.09895      3.12806         0.005709      0.002552      0.022620
      0.86978     -1.86042      9.83715        -0.015148      0.001646      0.002010
      0.88001      1.43528      6.64126         0.004079      0.015271     -0.014487
      1.51247     -4.92544      9.81304         0.016704     -0.003039     -0.000598
      1.92654     -1.12422      7.55815        -0.002458      0.023284      0.012411
      1.98878     -0.53918      4.84432         0.019725     -0.001656      0.002762
     -2.09180      1.03442     12.23682        -0.002060     -0.004767     -0.009391
     -5.84899     -1.33160      7.23237         0.006238      0.002589     -0.007469
     -1.72591      5.99579      7.13350         0.015290      0.018895     -0.000790
      3.39909      1.20640      3.46001         0.006391      0.024293      0.003876
      3.70774      0.90068      6.58636         0.008557      0.006793      0.002084
      4.54667      3.38655      6.99122         0.016053     -0.001544      0.002744
     -4.60103     -1.84307      8.13981         0.003112      0.003222     -0.001417
     -1.86310     -0.26816      8.19629         0.012548     -0.010740     -0.001318
     -1.85983     -0.31609     11.36199         0.009767     -0.013691     -0.003238
     -0.65555      5.02826      6.36991         0.000187      0.007367     -0.005363
     -0.61790      1.97046      6.46834        -0.002703      0.013679     -0.000177
     -0.57945      1.97526      3.35025         0.007348      0.005237      0.009052
      0.72945     -1.94255      8.22827         0.006856      0.007949      0.000478
      0.75488     -1.94414     11.44247         0.003879     -0.000431      0.005458
      0.90941     -4.99625      8.31555         0.028781      0.010947     -0.004165
      2.11223      0.26289      3.34845         0.026279      0.021030      0.010667
      4.94662      1.88177      6.46264         0.024830     -0.001018     -0.001338
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15298877 eV

  ML energy  without entropy=     -320.15298877  ML energy(sigma->0) =     -320.15298877

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.03352505 E(eV): -.32015299E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      583  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.49425   -12.18025   -12.02399     1.57966    -0.74318     0.04522
  in kB     -24.88016   -24.25489   -23.94372     3.14561    -1.47991     0.09006
  external pressure =      -24.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.36 kB
  Total+kin.   -24.880     -24.255     -23.944       3.146      -1.480       0.090
  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)
 -----------------------------------------------------------------------------------
      2.13796      0.26059      6.57159         0.009289      0.024017      0.005418
     -3.94955      2.50044      9.45160        -0.148921     -0.038541     -0.089459
      1.38246     -1.89424      4.84017        -0.032215      0.019901      0.000483
      0.35809     -1.80819      5.22582        -0.006322      0.011979      0.003272
      1.38349     -2.28375      3.82130        -0.015131      0.006123     -0.000423
      1.99271     -2.52106      5.49655        -0.011462     -0.001791     -0.002959
     -1.05419      5.10518      4.80645        -0.005327     -0.001881     -0.002299
     -4.20284     -3.38352      7.77976         0.002643      0.001863     -0.002465
     -3.33109     -0.87580      7.86967        -0.001155      0.008461      0.007619
     -1.71804      0.08622      9.78817         0.018325     -0.011213     -0.001242
     -1.74153      1.33128      2.43428         0.011337     -0.005177      0.000858
     -1.69429      1.09520      7.33289         0.011188     -0.002217      0.005683
     -1.06753      1.91876      4.89608        -0.009964      0.011121      0.001469
     -0.77777      3.52752      6.97059        -0.008757      0.006353      0.002787
     -0.73423     -1.35676      7.76590        -0.002477     -0.014783     -0.011306
     -0.52704     -1.05700     11.91939         0.001417     -0.006803      0.013121
     -4.72637      1.70174      9.70715        -0.056590     -0.131789      0.059977
      0.74697     -3.49771      7.72096         0.038673      0.007017     -0.004053
      0.84954      5.56432      6.64985         0.006288     -0.010094     -0.010744
      0.77075      1.09896      3.12819         0.005699      0.002548      0.022564
      0.86969     -1.86041      9.83716        -0.015110      0.001618      0.001998
      0.88004      1.43537      6.64118         0.004109      0.015256     -0.014471
      1.51256     -4.92546      9.81304         0.016627     -0.003020     -0.000636
      1.92652     -1.12408      7.55823        -0.002468      0.023231      0.012370
      1.98890     -0.53919      4.84434         0.019497     -0.001752      0.002747
     -2.09181      1.03439     12.23677        -0.002114     -0.004749     -0.009395
     -5.84896     -1.33158      7.23232         0.006241      0.002605     -0.007462
     -1.72582      5.99590      7.13349         0.015245      0.018786     -0.000742
      3.39913      1.20654      3.46003         0.006336      0.024179      0.003897
      3.70779      0.90072      6.58637         0.008534      0.006761      0.002020
      4.54676      3.38654      6.99124         0.016050     -0.001538      0.002739
     -4.60102     -1.84306      8.13980         0.003106      0.003293     -0.001360
     -1.86306     -0.26819      8.19629         0.012518     -0.010646     -0.001275
     -1.85980     -0.31614     11.36197         0.009745     -0.013649     -0.003238
     -0.65554      5.02829      6.36989         0.000197      0.007345     -0.005343
     -0.61791      1.97051      6.46834        -0.002641      0.013640     -0.000190
     -0.57943      1.97527      3.35028         0.007357      0.005251      0.009030
      0.72947     -1.94252      8.22827         0.006818      0.007946      0.000466
      0.75489     -1.94415     11.44249         0.003902     -0.000420      0.005436
      0.90950     -4.99621      8.31554         0.028604      0.010917     -0.004200
      2.11232      0.26297      3.34849         0.026137      0.020871      0.010694
      4.94670      1.88177      6.46263         0.024772     -0.001020     -0.001388
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15347429 eV

  ML energy  without entropy=     -320.15347429  ML energy(sigma->0) =     -320.15347429

      MLFF:  cpu time      0.0098: real time      0.0248
     LOOP+:  cpu time      0.0098: real time      0.0248

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.03547558 E(eV): -.32015347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      584  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.49725   -12.18792   -12.02769     1.57929    -0.74322     0.04620
  in kB     -24.88613   -24.27015   -23.95108     3.14489    -1.47999     0.09200
  external pressure =      -24.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.37 kB
  Total+kin.   -24.886     -24.270     -23.951       3.145      -1.480       0.092
  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)
 -----------------------------------------------------------------------------------
      2.13799      0.26067      6.57161         0.009251      0.023901      0.005300
     -3.95072      2.50013      9.45090        -0.148602     -0.038409     -0.089284
      1.38221     -1.89409      4.84017        -0.032319      0.019799      0.000431
      0.35789     -1.80782      5.22592        -0.006365      0.011943      0.003209
      1.38302     -2.28355      3.82129        -0.015096      0.006087     -0.000430
      1.99235     -2.52111      5.49645        -0.011512     -0.001793     -0.002931
     -1.05422      5.10517      4.80643        -0.005352     -0.001795     -0.002277
     -4.20283     -3.38351      7.77974         0.002668      0.001896     -0.002374
     -3.33110     -0.87575      7.86971        -0.001158      0.008493      0.007625
     -1.71793      0.08616      9.78817         0.018273     -0.011118     -0.001227
     -1.74146      1.33125      2.43428         0.011351     -0.005127      0.000798
     -1.69423      1.09519      7.33292         0.011195     -0.002174      0.005703
     -1.06758      1.91883      4.89609        -0.009933      0.011047      0.001463
     -0.77782      3.52756      6.97061        -0.008743      0.006331      0.002759
     -0.73424     -1.35684      7.76583        -0.002489     -0.014730     -0.011245
     -0.52703     -1.05704     11.91947         0.001434     -0.006762      0.013069
     -4.72671      1.70097      9.70750        -0.055807     -0.131549      0.060108
      0.74720     -3.49767      7.72093         0.038554      0.007010     -0.004071
      0.84958      5.56426      6.64978         0.006294     -0.010098     -0.010742
      0.77079      1.09898      3.12832         0.005688      0.002545      0.022508
      0.86960     -1.86040      9.83717        -0.015072      0.001590      0.001986
      0.88006      1.43546      6.64109         0.004139      0.015241     -0.014454
      1.51266     -4.92548      9.81303         0.016550     -0.003001     -0.000673
      1.92651     -1.12394      7.55830        -0.002478      0.023178      0.012330
      1.98901     -0.53920      4.84435         0.019270     -0.001846      0.002732
     -2.09182      1.03436     12.23671        -0.002168     -0.004731     -0.009399
     -5.84892     -1.33157      7.23228         0.006243      0.002621     -0.007454
     -1.72573      5.99602      7.13349         0.015200      0.018679     -0.000694
      3.39917      1.20668      3.46005         0.006281      0.024065      0.003918
      3.70784      0.90076      6.58638         0.008513      0.006728      0.001958
      4.54685      3.38653      6.99126         0.016046     -0.001532      0.002734
     -4.60101     -1.84305      8.13980         0.003100      0.003364     -0.001303
     -1.86302     -0.26823      8.19628         0.012487     -0.010553     -0.001233
     -1.85976     -0.31618     11.36196         0.009723     -0.013606     -0.003238
     -0.65554      5.02831      6.36988         0.000208      0.007324     -0.005323
     -0.61792      1.97055      6.46834        -0.002580      0.013601     -0.000204
     -0.57940      1.97529      3.35032         0.007366      0.005265      0.009009
      0.72950     -1.94249      8.22827         0.006781      0.007944      0.000454
      0.75490     -1.94415     11.44251         0.003924     -0.000409      0.005414
      0.90960     -4.99617      8.31553         0.028428      0.010887     -0.004234
      2.11240      0.26304      3.34852         0.025995      0.020714      0.010720
      4.94679      1.88177      6.46263         0.024714     -0.001021     -0.001438
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15395827 eV

  ML energy  without entropy=     -320.15395827  ML energy(sigma->0) =     -320.15395827

      MLFF:  cpu time      0.0099: real time      0.0190
     LOOP+:  cpu time      0.0099: real time      0.0190

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.03742513 E(eV): -.32015396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      585  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.50027   -12.19558   -12.03137     1.57891    -0.74325     0.04717
  in kB     -24.89214   -24.28542   -23.95840     3.14412    -1.48006     0.09393
  external pressure =      -24.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.38 kB
  Total+kin.   -24.892     -24.285     -23.958       3.144      -1.480       0.094
  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)
 -----------------------------------------------------------------------------------
      2.13803      0.26076      6.57162         0.009214      0.023786      0.005184
     -3.95189      2.49983      9.45020        -0.148282     -0.038280     -0.089111
      1.38196     -1.89393      4.84018        -0.032422      0.019699      0.000379
      0.35770     -1.80744      5.22602        -0.006407      0.011908      0.003147
      1.38254     -2.28336      3.82127        -0.015061      0.006052     -0.000437
      1.99199     -2.52117      5.49636        -0.011561     -0.001794     -0.002903
     -1.05425      5.10516      4.80642        -0.005376     -0.001710     -0.002254
     -4.20281     -3.38349      7.77973         0.002692      0.001929     -0.002284
     -3.33111     -0.87570      7.86976        -0.001162      0.008525      0.007631
     -1.71782      0.08609      9.78816         0.018221     -0.011023     -0.001212
     -1.74139      1.33122      2.43429         0.011365     -0.005077      0.000738
     -1.69416      1.09518      7.33296         0.011202     -0.002131      0.005723
     -1.06764      1.91890      4.89610        -0.009903      0.010973      0.001456
     -0.77788      3.52760      6.97062        -0.008729      0.006309      0.002732
     -0.73426     -1.35693      7.76577        -0.002502     -0.014677     -0.011185
     -0.52703     -1.05708     11.91955         0.001450     -0.006720      0.013018
     -4.72704      1.70019      9.70785        -0.055027     -0.131308      0.060239
      0.74743     -3.49763      7.72091         0.038433      0.007002     -0.004087
      0.84961      5.56420      6.64972         0.006299     -0.010102     -0.010739
      0.77082      1.09899      3.12846         0.005677      0.002542      0.022450
      0.86951     -1.86039      9.83719        -0.015034      0.001562      0.001974
      0.88008      1.43555      6.64101         0.004169      0.015226     -0.014438
      1.51276     -4.92549      9.81303         0.016475     -0.002981     -0.000710
      1.92649     -1.12381      7.55837        -0.002488      0.023125      0.012290
      1.98913     -0.53921      4.84437         0.019044     -0.001938      0.002717
     -2.09184      1.03433     12.23666        -0.002221     -0.004713     -0.009402
     -5.84888     -1.33155      7.23224         0.006246      0.002637     -0.007447
     -1.72564      5.99613      7.13348         0.015155      0.018572     -0.000646
      3.39921      1.20682      3.46007         0.006227      0.023951      0.003941
      3.70789      0.90080      6.58640         0.008491      0.006695      0.001895
      4.54695      3.38652      6.99127         0.016041     -0.001526      0.002729
     -4.60100     -1.84304      8.13979         0.003094      0.003434     -0.001246
     -1.86297     -0.26826      8.19628         0.012457     -0.010461     -0.001190
     -1.85973     -0.31623     11.36195         0.009701     -0.013564     -0.003238
     -0.65554      5.02834      6.36986         0.000218      0.007303     -0.005303
     -0.61793      1.97060      6.46834        -0.002520      0.013562     -0.000218
     -0.57938      1.97531      3.35035         0.007374      0.005279      0.008987
      0.72952     -1.94247      8.22827         0.006743      0.007940      0.000442
      0.75492     -1.94415     11.44253         0.003946     -0.000398      0.005393
      0.90970     -4.99614      8.31551         0.028252      0.010857     -0.004268
      2.11249      0.26311      3.34856         0.025854      0.020558      0.010744
      4.94687      1.88176      6.46262         0.024655     -0.001022     -0.001488
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15444072 eV

  ML energy  without entropy=     -320.15444072  ML energy(sigma->0) =     -320.15444072

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.03937372 E(eV): -.32015444E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      586  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.50330   -12.20326   -12.03503     1.57851    -0.74328     0.04814
  in kB     -24.89818   -24.30070   -23.96570     3.14333    -1.48012     0.09586
  external pressure =      -24.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.39 kB
  Total+kin.   -24.898     -24.301     -23.966       3.143      -1.480       0.096
  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)
 -----------------------------------------------------------------------------------
      2.13806      0.26084      6.57164         0.009177      0.023672      0.005069
     -3.95305      2.49953      9.44950        -0.147963     -0.038153     -0.088940
      1.38171     -1.89378      4.84018        -0.032523      0.019599      0.000329
      0.35750     -1.80706      5.22613        -0.006449      0.011873      0.003085
      1.38207     -2.28317      3.82126        -0.015026      0.006017     -0.000444
      1.99163     -2.52122      5.49627        -0.011610     -0.001795     -0.002875
     -1.05429      5.10515      4.80641        -0.005400     -0.001626     -0.002232
     -4.20280     -3.38348      7.77972         0.002716      0.001962     -0.002195
     -3.33111     -0.87565      7.86980        -0.001165      0.008556      0.007637
     -1.71772      0.08602      9.78815         0.018169     -0.010930     -0.001197
     -1.74133      1.33119      2.43429         0.011378     -0.005028      0.000679
     -1.69409      1.09516      7.33299         0.011209     -0.002089      0.005742
     -1.06770      1.91896      4.89611        -0.009873      0.010899      0.001449
     -0.77793      3.52763      6.97064        -0.008714      0.006287      0.002704
     -0.73427     -1.35702      7.76570        -0.002514     -0.014624     -0.011125
     -0.52702     -1.05712     11.91963         0.001466     -0.006679      0.012967
     -4.72737      1.69942      9.70820        -0.054250     -0.131067      0.060370
      0.74766     -3.49758      7.72089         0.038311      0.006994     -0.004103
      0.84965      5.56414      6.64966         0.006304     -0.010106     -0.010737
      0.77085      1.09901      3.12859         0.005666      0.002540      0.022392
      0.86942     -1.86038      9.83720        -0.014995      0.001535      0.001963
      0.88011      1.43564      6.64092         0.004198      0.015211     -0.014421
      1.51286     -4.92551      9.81303         0.016400     -0.002961     -0.000747
      1.92648     -1.12367      7.55845        -0.002498      0.023071      0.012250
      1.98924     -0.53922      4.84438         0.018820     -0.002029      0.002702
     -2.09185      1.03430     12.23660        -0.002275     -0.004695     -0.009405
     -5.84885     -1.33154      7.23219         0.006248      0.002653     -0.007440
     -1.72555      5.99624      7.13348         0.015111      0.018466     -0.000599
      3.39924      1.20697      3.46010         0.006172      0.023837      0.003964
      3.70794      0.90084      6.58641         0.008470      0.006662      0.001833
      4.54704      3.38651      6.99129         0.016036     -0.001521      0.002724
     -4.60099     -1.84303      8.13979         0.003088      0.003503     -0.001190
     -1.86293     -0.26830      8.19628         0.012427     -0.010370     -0.001149
     -1.85970     -0.31628     11.36194         0.009679     -0.013522     -0.003237
     -0.65554      5.02836      6.36984         0.000228      0.007282     -0.005284
     -0.61794      1.97064      6.46834        -0.002460      0.013523     -0.000232
     -0.57936      1.97533      3.35038         0.007381      0.005293      0.008965
      0.72954     -1.94244      8.22828         0.006705      0.007936      0.000431
      0.75493     -1.94415     11.44255         0.003968     -0.000386      0.005371
      0.90979     -4.99610      8.31550         0.028077      0.010826     -0.004300
      2.11258      0.26318      3.34859         0.025713      0.020404      0.010768
      4.94695      1.88176      6.46262         0.024597     -0.001022     -0.001538
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15492166 eV

  ML energy  without entropy=     -320.15492166  ML energy(sigma->0) =     -320.15492166

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.04132134 E(eV): -.32015492E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      587  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.50636   -12.21094   -12.03868     1.57810    -0.74331     0.04911
  in kB     -24.90426   -24.31599   -23.97296     3.14251    -1.48017     0.09779
  external pressure =      -24.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.40 kB
  Total+kin.   -24.904     -24.316     -23.973       3.143      -1.480       0.098
  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)
 -----------------------------------------------------------------------------------
      2.13809      0.26092      6.57166         0.009141      0.023558      0.004956
     -3.95422      2.49923      9.44880        -0.147645     -0.038030     -0.088770
      1.38145     -1.89362      4.84019        -0.032622      0.019502      0.000280
      0.35730     -1.80669      5.22623        -0.006490      0.011838      0.003024
      1.38160     -2.28298      3.82125        -0.014990      0.005982     -0.000451
      1.99127     -2.52128      5.49618        -0.011658     -0.001795     -0.002847
     -1.05432      5.10514      4.80639        -0.005424     -0.001542     -0.002210
     -4.20278     -3.38347      7.77970         0.002740      0.001995     -0.002106
     -3.33112     -0.87560      7.86985        -0.001168      0.008587      0.007642
     -1.71761      0.08596      9.78814         0.018117     -0.010836     -0.001182
     -1.74126      1.33116      2.43430         0.011391     -0.004978      0.000620
     -1.69403      1.09515      7.33302         0.011216     -0.002048      0.005760
     -1.06776      1.91903      4.89611        -0.009844      0.010826      0.001442
     -0.77798      3.52767      6.97065        -0.008699      0.006265      0.002676
     -0.73429     -1.35710      7.76563        -0.002526     -0.014571     -0.011065
     -0.52701     -1.05716     11.91970         0.001482     -0.006637      0.012916
     -4.72770      1.69864      9.70856        -0.053476     -0.130826      0.060500
      0.74788     -3.49754      7.72086         0.038188      0.006986     -0.004119
      0.84969      5.56408      6.64959         0.006309     -0.010110     -0.010735
      0.77089      1.09902      3.12872         0.005654      0.002537      0.022332
      0.86934     -1.86037      9.83721        -0.014956      0.001507      0.001951
      0.88013      1.43573      6.64084         0.004227      0.015196     -0.014405
      1.51296     -4.92553      9.81302         0.016326     -0.002941     -0.000784
      1.92646     -1.12354      7.55852        -0.002508      0.023018      0.012210
      1.98936     -0.53923      4.84440         0.018597     -0.002118      0.002687
     -2.09186      1.03428     12.23654        -0.002328     -0.004678     -0.009408
     -5.84881     -1.33152      7.23215         0.006250      0.002669     -0.007432
     -1.72546      5.99635      7.13347         0.015066      0.018361     -0.000553
      3.39928      1.20711      3.46012         0.006119      0.023723      0.003987
      3.70800      0.90088      6.58642         0.008449      0.006629      0.001772
      4.54714      3.38650      6.99130         0.016030     -0.001514      0.002718
     -4.60098     -1.84301      8.13978         0.003082      0.003573     -0.001135
     -1.86289     -0.26833      8.19627         0.012398     -0.010279     -0.001107
     -1.85967     -0.31632     11.36193         0.009657     -0.013480     -0.003237
     -0.65554      5.02839      6.36982         0.000238      0.007261     -0.005265
     -0.61795      1.97069      6.46834        -0.002400      0.013484     -0.000247
     -0.57933      1.97534      3.35041         0.007388      0.005307      0.008942
      0.72957     -1.94241      8.22828         0.006668      0.007932      0.000420
      0.75494     -1.94415     11.44256         0.003990     -0.000375      0.005350
      0.90989     -4.99606      8.31548         0.027903      0.010795     -0.004332
      2.11267      0.26325      3.34863         0.025572      0.020252      0.010791
      4.94704      1.88176      6.46261         0.024538     -0.001023     -0.001588
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15540110 eV

  ML energy  without entropy=     -320.15540110  ML energy(sigma->0) =     -320.15540110

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.04326800 E(eV): -.32015540E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      588  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.50943   -12.21863   -12.04231     1.57767    -0.74333     0.05007
  in kB     -24.91039   -24.33131   -23.98020     3.14166    -1.48022     0.09970
  external pressure =      -24.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.41 kB
  Total+kin.   -24.910     -24.331     -23.980       3.142      -1.480       0.100
  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)
 -----------------------------------------------------------------------------------
      2.13812      0.26101      6.57168         0.009105      0.023445      0.004844
     -3.95538      2.49893      9.44810        -0.147327     -0.037909     -0.088601
      1.38120     -1.89347      4.84019        -0.032720      0.019405      0.000231
      0.35709     -1.80631      5.22633        -0.006531      0.011804      0.002963
      1.38112     -2.28279      3.82123        -0.014954      0.005947     -0.000458
      1.99091     -2.52134      5.49608        -0.011705     -0.001795     -0.002819
     -1.05435      5.10513      4.80638        -0.005447     -0.001459     -0.002189
     -4.20277     -3.38346      7.77969         0.002763      0.002027     -0.002018
     -3.33113     -0.87555      7.86989        -0.001170      0.008617      0.007646
     -1.71750      0.08589      9.78814         0.018065     -0.010744     -0.001167
     -1.74119      1.33113      2.43430         0.011403     -0.004928      0.000562
     -1.69396      1.09514      7.33306         0.011222     -0.002006      0.005779
     -1.06782      1.91909      4.89612        -0.009815      0.010752      0.001435
     -0.77803      3.52771      6.97067        -0.008684      0.006243      0.002647
     -0.73430     -1.35719      7.76557        -0.002538     -0.014518     -0.011005
     -0.52700     -1.05719     11.91978         0.001498     -0.006596      0.012866
     -4.72802      1.69787      9.70891        -0.052705     -0.130585      0.060631
      0.74811     -3.49750      7.72084         0.038064      0.006977     -0.004134
      0.84972      5.56402      6.64953         0.006314     -0.010114     -0.010732
      0.77092      1.09904      3.12885         0.005643      0.002535      0.022272
      0.86925     -1.86036      9.83722        -0.014917      0.001480      0.001940
      0.88016      1.43582      6.64075         0.004256      0.015181     -0.014388
      1.51305     -4.92555      9.81302         0.016253     -0.002920     -0.000820
      1.92645     -1.12340      7.55859        -0.002518      0.022964      0.012170
      1.98947     -0.53925      4.84442         0.018376     -0.002205      0.002672
     -2.09188      1.03425     12.23649        -0.002381     -0.004661     -0.009410
     -5.84877     -1.33151      7.23210         0.006252      0.002685     -0.007424
     -1.72538      5.99646      7.13347         0.015022      0.018257     -0.000508
      3.39932      1.20725      3.46014         0.006065      0.023609      0.004012
      3.70805      0.90092      6.58643         0.008428      0.006596      0.001710
      4.54723      3.38649      6.99132         0.016022     -0.001508      0.002713
     -4.60097     -1.84300      8.13978         0.003076      0.003641     -0.001080
     -1.86285     -0.26837      8.19627         0.012368     -0.010189     -0.001066
     -1.85963     -0.31637     11.36192         0.009635     -0.013438     -0.003237
     -0.65554      5.02841      6.36980         0.000248      0.007240     -0.005246
     -0.61795      1.97074      6.46834        -0.002341      0.013445     -0.000262
     -0.57931      1.97536      3.35044         0.007394      0.005320      0.008920
      0.72959     -1.94239      8.22828         0.006630      0.007927      0.000409
      0.75495     -1.94415     11.44258         0.004011     -0.000364      0.005329
      0.90998     -4.99603      8.31547         0.027729      0.010764     -0.004362
      2.11275      0.26331      3.34867         0.025431      0.020100      0.010812
      4.94712      1.88175      6.46261         0.024479     -0.001022     -0.001637
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15587904 eV

  ML energy  without entropy=     -320.15587904  ML energy(sigma->0) =     -320.15587904

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.04521371 E(eV): -.32015588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      589  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.51252   -12.22633   -12.04593     1.57723    -0.74335     0.05102
  in kB     -24.91655   -24.34663   -23.98741     3.14079    -1.48026     0.10161
  external pressure =      -24.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.42 kB
  Total+kin.   -24.916     -24.346     -23.987       3.141      -1.480       0.102
  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)
 -----------------------------------------------------------------------------------
      2.13815      0.26109      6.57170         0.009069      0.023333      0.004733
     -3.95655      2.49863      9.44740        -0.147010     -0.037790     -0.088434
      1.38094     -1.89331      4.84019        -0.032816      0.019310      0.000184
      0.35689     -1.80594      5.22642        -0.006571      0.011770      0.002902
      1.38065     -2.28260      3.82122        -0.014919      0.005912     -0.000464
      1.99054     -2.52139      5.49599        -0.011752     -0.001795     -0.002791
     -1.05438      5.10512      4.80637        -0.005470     -0.001376     -0.002168
     -4.20275     -3.38345      7.77968         0.002787      0.002059     -0.001930
     -3.33114     -0.87550      7.86994        -0.001173      0.008646      0.007650
     -1.71739      0.08583      9.78813         0.018013     -0.010653     -0.001152
     -1.74113      1.33110      2.43430         0.011414     -0.004879      0.000504
     -1.69390      1.09513      7.33309         0.011229     -0.001966      0.005796
     -1.06788      1.91915      4.89613        -0.009786      0.010678      0.001427
     -0.77808      3.52774      6.97069        -0.008669      0.006221      0.002619
     -0.73432     -1.35728      7.76550        -0.002549     -0.014465     -0.010945
     -0.52699     -1.05723     11.91986         0.001514     -0.006555      0.012815
     -4.72834      1.69710      9.70927        -0.051936     -0.130343      0.060760
      0.74834     -3.49746      7.72081         0.037939      0.006968     -0.004148
      0.84976      5.56396      6.64947         0.006319     -0.010117     -0.010730
      0.77096      1.09905      3.12899         0.005631      0.002533      0.022211
      0.86916     -1.86035      9.83723        -0.014877      0.001452      0.001928
      0.88018      1.43591      6.64067         0.004284      0.015165     -0.014372
      1.51315     -4.92556      9.81301         0.016180     -0.002899     -0.000855
      1.92643     -1.12326      7.55866        -0.002528      0.022911      0.012131
      1.98958     -0.53926      4.84443         0.018157     -0.002291      0.002658
     -2.09189      1.03422     12.23643        -0.002434     -0.004644     -0.009412
     -5.84873     -1.33149      7.23206         0.006254      0.002700     -0.007416
     -1.72529      5.99656      7.13347         0.014978      0.018153     -0.000463
      3.39935      1.20739      3.46017         0.006012      0.023496      0.004037
      3.70810      0.90096      6.58644         0.008407      0.006563      0.001649
      4.54733      3.38648      6.99134         0.016014     -0.001502      0.002707
     -4.60096     -1.84299      8.13978         0.003070      0.003709     -0.001025
     -1.86281     -0.26840      8.19626         0.012339     -0.010099     -0.001026
     -1.85960     -0.31641     11.36191         0.009612     -0.013396     -0.003236
     -0.65554      5.02844      6.36979         0.000258      0.007220     -0.005228
     -0.61796      1.97078      6.46833        -0.002283      0.013406     -0.000277
     -0.57928      1.97538      3.35047         0.007400      0.005334      0.008897
      0.72961     -1.94236      8.22828         0.006592      0.007921      0.000399
      0.75497     -1.94415     11.44260         0.004031     -0.000353      0.005308
      0.91008     -4.99599      8.31545         0.027556      0.010733     -0.004392
      2.11284      0.26338      3.34870         0.025291      0.019950      0.010833
      4.94720      1.88175      6.46260         0.024420     -0.001022     -0.001686
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15635550 eV

  ML energy  without entropy=     -320.15635550  ML energy(sigma->0) =     -320.15635550

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.04715847 E(eV): -.32015636E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      590  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.51564   -12.23403   -12.04953     1.57678    -0.74337     0.05198
  in kB     -24.92275   -24.36197   -23.99458     3.13989    -1.48029     0.10351
  external pressure =      -24.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.43 kB
  Total+kin.   -24.922     -24.362     -23.994       3.140      -1.480       0.104
  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)
 -----------------------------------------------------------------------------------
      2.13819      0.26117      6.57171         0.009034      0.023221      0.004625
     -3.95771      2.49833      9.44670        -0.146694     -0.037674     -0.088269
      1.38068     -1.89316      4.84019        -0.032910      0.019216      0.000137
      0.35669     -1.80557      5.22652        -0.006611      0.011737      0.002842
      1.38018     -2.28241      3.82120        -0.014883      0.005878     -0.000470
      1.99017     -2.52145      5.49590        -0.011798     -0.001794     -0.002763
     -1.05441      5.10511      4.80635        -0.005493     -0.001293     -0.002146
     -4.20273     -3.38344      7.77966         0.002809      0.002091     -0.001842
     -3.33114     -0.87545      7.86998        -0.001175      0.008675      0.007654
     -1.71729      0.08577      9.78812         0.017962     -0.010562     -0.001138
     -1.74106      1.33107      2.43431         0.011425     -0.004830      0.000447
     -1.69383      1.09511      7.33313         0.011235     -0.001925      0.005814
     -1.06793      1.91922      4.89614        -0.009757      0.010604      0.001420
     -0.77813      3.52778      6.97070        -0.008653      0.006199      0.002590
     -0.73433     -1.35736      7.76544        -0.002560     -0.014413     -0.010886
     -0.52698     -1.05727     11.91993         0.001530     -0.006513      0.012765
     -4.72866      1.69632      9.70963        -0.051171     -0.130102      0.060890
      0.74856     -3.49742      7.72079         0.037813      0.006959     -0.004162
      0.84980      5.56390      6.64940         0.006324     -0.010121     -0.010727
      0.77099      1.09907      3.12912         0.005619      0.002531      0.022149
      0.86907     -1.86035      9.83724        -0.014837      0.001425      0.001917
      0.88021      1.43600      6.64058         0.004312      0.015150     -0.014355
      1.51325     -4.92558      9.81301         0.016108     -0.002878     -0.000891
      1.92642     -1.12313      7.55874        -0.002538      0.022857      0.012091
      1.98969     -0.53927      4.84445         0.017939     -0.002375      0.002643
     -2.09190      1.03419     12.23638        -0.002486     -0.004627     -0.009413
     -5.84870     -1.33148      7.23202         0.006255      0.002715     -0.007408
     -1.72520      5.99667      7.13346         0.014934      0.018050     -0.000419
      3.39939      1.20753      3.46019         0.005960      0.023382      0.004063
      3.70815      0.90100      6.58645         0.008387      0.006529      0.001588
      4.54742      3.38647      6.99135         0.016006     -0.001496      0.002701
     -4.60095     -1.84298      8.13977         0.003065      0.003777     -0.000971
     -1.86276     -0.26844      8.19626         0.012309     -0.010010     -0.000986
     -1.85957     -0.31646     11.36190         0.009590     -0.013354     -0.003235
     -0.65554      5.02846      6.36977         0.000268      0.007200     -0.005210
     -0.61797      1.97083      6.46833        -0.002225      0.013367     -0.000292
     -0.57926      1.97540      3.35050         0.007405      0.005347      0.008874
      0.72963     -1.94233      8.22828         0.006554      0.007915      0.000389
      0.75498     -1.94416     11.44262         0.004052     -0.000341      0.005288
      0.91017     -4.99596      8.31544         0.027383      0.010701     -0.004422
      2.11292      0.26345      3.34874         0.025151      0.019802      0.010853
      4.94728      1.88175      6.46260         0.024361     -0.001021     -0.001736
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15683049 eV

  ML energy  without entropy=     -320.15683049  ML energy(sigma->0) =     -320.15683049

      MLFF:  cpu time      0.0113: real time      0.0118
     LOOP+:  cpu time      0.0113: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.04910229 E(eV): -.32015683E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      591  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.51877   -12.24174   -12.05312     1.57631    -0.74338     0.05293
  in kB     -24.92899   -24.37733   -24.00173     3.13896    -1.48031     0.10540
  external pressure =      -24.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.44 kB
  Total+kin.   -24.929     -24.377     -24.002       3.139      -1.480       0.106
  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)
 -----------------------------------------------------------------------------------
      2.13822      0.26125      6.57173         0.009000      0.023109      0.004517
     -3.95887      2.49803      9.44600        -0.146379     -0.037560     -0.088105
      1.38043     -1.89300      4.84019        -0.033002      0.019123      0.000092
      0.35648     -1.80519      5.22661        -0.006651      0.011704      0.002782
      1.37970     -2.28222      3.82119        -0.014847      0.005844     -0.000476
      1.98980     -2.52151      5.49582        -0.011843     -0.001793     -0.002734
     -1.05445      5.10510      4.80634        -0.005515     -0.001211     -0.002125
     -4.20272     -3.38343      7.77965         0.002832      0.002123     -0.001756
     -3.33115     -0.87540      7.87003        -0.001177      0.008703      0.007657
     -1.71718      0.08570      9.78812         0.017910     -0.010472     -0.001123
     -1.74099      1.33104      2.43431         0.011435     -0.004781      0.000390
     -1.69376      1.09510      7.33316         0.011241     -0.001885      0.005831
     -1.06799      1.91928      4.89615        -0.009729      0.010531      0.001412
     -0.77818      3.52782      6.97072        -0.008637      0.006177      0.002561
     -0.73435     -1.35745      7.76537        -0.002571     -0.014360     -0.010827
     -0.52697     -1.05731     11.92001         0.001546     -0.006472      0.012715
     -4.72897      1.69555      9.70999        -0.050409     -0.129860      0.061019
      0.74879     -3.49738      7.72076         0.037687      0.006949     -0.004176
      0.84984      5.56384      6.64934         0.006329     -0.010125     -0.010724
      0.77102      1.09908      3.12925         0.005607      0.002529      0.022086
      0.86898     -1.86034      9.83726        -0.014796      0.001398      0.001906
      0.88023      1.43609      6.64050         0.004340      0.015134     -0.014339
      1.51334     -4.92560      9.81300         0.016037     -0.002857     -0.000926
      1.92640     -1.12299      7.55881        -0.002548      0.022803      0.012052
      1.98980     -0.53928      4.84446         0.017722     -0.002457      0.002628
     -2.09192      1.03417     12.23632        -0.002539     -0.004610     -0.009414
     -5.84866     -1.33146      7.23197         0.006257      0.002730     -0.007400
     -1.72511      5.99678      7.13346         0.014890      0.017948     -0.000375
      3.39943      1.20767      3.46021         0.005907      0.023269      0.004089
      3.70820      0.90104      6.58646         0.008367      0.006496      0.001528
      4.54752      3.38646      6.99137         0.015996     -0.001490      0.002695
     -4.60094     -1.84297      8.13977         0.003059      0.003844     -0.000918
     -1.86272     -0.26847      8.19626         0.012280     -0.009922     -0.000946
     -1.85953     -0.31650     11.36189         0.009567     -0.013312     -0.003234
     -0.65554      5.02848      6.36975         0.000278      0.007180     -0.005192
     -0.61798      1.97087      6.46833        -0.002167      0.013328     -0.000308
     -0.57923      1.97541      3.35053         0.007410      0.005360      0.008851
      0.72966     -1.94231      8.22828         0.006516      0.007908      0.000379
      0.75500     -1.94416     11.44264         0.004072     -0.000330      0.005267
      0.91026     -4.99592      8.31542         0.027211      0.010670     -0.004450
      2.11301      0.26352      3.34878         0.025011      0.019655      0.010872
      4.94737      1.88174      6.46259         0.024302     -0.001020     -0.001785
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15730403 eV

  ML energy  without entropy=     -320.15730403  ML energy(sigma->0) =     -320.15730403

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.05104518 E(eV): -.32015730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      592  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.52192   -12.24946   -12.05670     1.57583    -0.74338     0.05387
  in kB     -24.93526   -24.39270   -24.00884     3.13800    -1.48032     0.10728
  external pressure =      -24.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.45 kB
  Total+kin.   -24.935     -24.393     -24.009       3.138      -1.480       0.107
  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)
 -----------------------------------------------------------------------------------
      2.13825      0.26134      6.57175         0.008966      0.022998      0.004411
     -3.96004      2.49773      9.44530        -0.146064     -0.037449     -0.087943
      1.38017     -1.89285      4.84020        -0.033093      0.019031      0.000047
      0.35627     -1.80482      5.22670        -0.006689      0.011671      0.002723
      1.37923     -2.28204      3.82117        -0.014810      0.005810     -0.000481
      1.98943     -2.52156      5.49573        -0.011888     -0.001791     -0.002705
     -1.05448      5.10509      4.80633        -0.005538     -0.001129     -0.002105
     -4.20270     -3.38341      7.77964         0.002854      0.002154     -0.001669
     -3.33116     -0.87535      7.87008        -0.001179      0.008731      0.007660
     -1.71707      0.08564      9.78811         0.017859     -0.010382     -0.001109
     -1.74092      1.33101      2.43431         0.011445     -0.004732      0.000334
     -1.69370      1.09509      7.33319         0.011247     -0.001846      0.005847
     -1.06805      1.91935      4.89616        -0.009701      0.010457      0.001404
     -0.77824      3.52786      6.97073        -0.008621      0.006156      0.002532
     -0.73436     -1.35753      7.76531        -0.002582     -0.014307     -0.010768
     -0.52696     -1.05735     11.92008         0.001562     -0.006430      0.012665
     -4.72928      1.69477      9.71035        -0.049649     -0.129617      0.061148
      0.74901     -3.49734      7.72074         0.037559      0.006939     -0.004189
      0.84987      5.56378      6.64927         0.006334     -0.010128     -0.010721
      0.77106      1.09910      3.12938         0.005595      0.002528      0.022023
      0.86889     -1.86033      9.83727        -0.014756      0.001371      0.001895
      0.88026      1.43618      6.64041         0.004368      0.015118     -0.014323
      1.51344     -4.92562      9.81300         0.015967     -0.002835     -0.000961
      1.92639     -1.12285      7.55888        -0.002558      0.022749      0.012013
      1.98990     -0.53930      4.84448         0.017507     -0.002538      0.002614
     -2.09193      1.03414     12.23627        -0.002591     -0.004593     -0.009415
     -5.84862     -1.33144      7.23193         0.006258      0.002745     -0.007391
     -1.72502      5.99689      7.13346         0.014846      0.017847     -0.000332
      3.39946      1.20781      3.46024         0.005856      0.023156      0.004116
      3.70825      0.90108      6.58647         0.008348      0.006462      0.001468
      4.54761      3.38646      6.99138         0.015985     -0.001484      0.002689
     -4.60093     -1.84295      8.13976         0.003054      0.003911     -0.000865
     -1.86268     -0.26851      8.19625         0.012251     -0.009834     -0.000906
     -1.85950     -0.31655     11.36188         0.009545     -0.013270     -0.003233
     -0.65554      5.02851      6.36973         0.000288      0.007161     -0.005174
     -0.61799      1.97092      6.46833        -0.002110      0.013289     -0.000323
     -0.57921      1.97543      3.35056         0.007414      0.005373      0.008828
      0.72968     -1.94228      8.22828         0.006478      0.007901      0.000369
      0.75501     -1.94416     11.44265         0.004092     -0.000319      0.005247
      0.91036     -4.99588      8.31541         0.027040      0.010638     -0.004478
      2.11310      0.26359      3.34881         0.024872      0.019509      0.010890
      4.94745      1.88174      6.46259         0.024243     -0.001018     -0.001834
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15777611 eV

  ML energy  without entropy=     -320.15777611  ML energy(sigma->0) =     -320.15777611

      MLFF:  cpu time      0.0099: real time      0.0169
     LOOP+:  cpu time      0.0099: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.05298715 E(eV): -.32015778E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      593  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.52509   -12.25718   -12.06025     1.57534    -0.74338     0.05481
  in kB     -24.94158   -24.40808   -24.01593     3.13702    -1.48032     0.10915
  external pressure =      -24.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.45 kB
  Total+kin.   -24.941     -24.408     -24.016       3.137      -1.480       0.109
  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)
 -----------------------------------------------------------------------------------
      2.13828      0.26142      6.57176         0.008933      0.022888      0.004307
     -3.96120      2.49743      9.44460        -0.145751     -0.037340     -0.087782
      1.37990     -1.89270      4.84020        -0.033183      0.018941      0.000003
      0.35606     -1.80445      5.22679        -0.006728      0.011639      0.002664
      1.37876     -2.28185      3.82116        -0.014774      0.005776     -0.000487
      1.98905     -2.52162      5.49564        -0.011933     -0.001790     -0.002677
     -1.05451      5.10508      4.80632        -0.005559     -0.001048     -0.002084
     -4.20268     -3.38340      7.77963         0.002875      0.002185     -0.001584
     -3.33116     -0.87530      7.87012        -0.001180      0.008758      0.007663
     -1.71697      0.08558      9.78810         0.017807     -0.010294     -0.001094
     -1.74086      1.33098      2.43432         0.011454     -0.004683      0.000278
     -1.69363      1.09508      7.33323         0.011253     -0.001807      0.005863
     -1.06811      1.91941      4.89617        -0.009673      0.010383      0.001397
     -0.77829      3.52789      6.97075        -0.008605      0.006134      0.002502
     -0.73438     -1.35762      7.76524        -0.002592     -0.014255     -0.010709
     -0.52696     -1.05739     11.92016         0.001577     -0.006389      0.012616
     -4.72958      1.69400      9.71071        -0.048893     -0.129375      0.061277
      0.74924     -3.49730      7.72071         0.037430      0.006929     -0.004201
      0.84991      5.56372      6.64921         0.006338     -0.010132     -0.010717
      0.77109      1.09911      3.12951         0.005582      0.002527      0.021959
      0.86880     -1.86032      9.83728        -0.014714      0.001345      0.001885
      0.88028      1.43627      6.64033         0.004395      0.015103     -0.014307
      1.51353     -4.92563      9.81299         0.015897     -0.002813     -0.000995
      1.92637     -1.12272      7.55895        -0.002568      0.022695      0.011974
      1.99001     -0.53931      4.84450         0.017294     -0.002618      0.002599
     -2.09195      1.03411     12.23621        -0.002643     -0.004577     -0.009415
     -5.84859     -1.33143      7.23188         0.006259      0.002760     -0.007383
     -1.72493      5.99700      7.13346         0.014802      0.017746     -0.000289
      3.39950      1.20795      3.46026         0.005804      0.023043      0.004144
      3.70829      0.90112      6.58648         0.008328      0.006428      0.001408
      4.54771      3.38645      6.99140         0.015974     -0.001478      0.002683
     -4.60092     -1.84294      8.13976         0.003049      0.003977     -0.000812
     -1.86264     -0.26854      8.19625         0.012222     -0.009747     -0.000867
     -1.85947     -0.31659     11.36187         0.009522     -0.013229     -0.003232
     -0.65554      5.02853      6.36972         0.000298      0.007141     -0.005157
     -0.61799      1.97096      6.46833        -0.002054      0.013249     -0.000339
     -0.57918      1.97545      3.35059         0.007417      0.005386      0.008804
      0.72970     -1.94225      8.22829         0.006440      0.007894      0.000360
      0.75502     -1.94416     11.44267         0.004111     -0.000307      0.005227
      0.91045     -4.99585      8.31539         0.026869      0.010606     -0.004505
      2.11318      0.26365      3.34885         0.024733      0.019365      0.010907
      4.94753      1.88174      6.46258         0.024183     -0.001017     -0.001882
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15824676 eV

  ML energy  without entropy=     -320.15824676  ML energy(sigma->0) =     -320.15824676

      MLFF:  cpu time      0.0100: real time      0.0156
     LOOP+:  cpu time      0.0100: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.05492819 E(eV): -.32015825E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      594  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.52828   -12.26491   -12.06380     1.57484    -0.74338     0.05575
  in kB     -24.94793   -24.42347   -24.02299     3.13602    -1.48031     0.11102
  external pressure =      -24.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.46 kB
  Total+kin.   -24.948     -24.423     -24.023       3.136      -1.480       0.111
  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)
 -----------------------------------------------------------------------------------
      2.13831      0.26150      6.57178         0.008900      0.022778      0.004204
     -3.96236      2.49713      9.44390        -0.145438     -0.037234     -0.087623
      1.37964     -1.89255      4.84020        -0.033271      0.018852     -0.000040
      0.35585     -1.80408      5.22688        -0.006766      0.011607      0.002606
      1.37829     -2.28166      3.82114        -0.014738      0.005742     -0.000492
      1.98868     -2.52168      5.49555        -0.011977     -0.001788     -0.002648
     -1.05454      5.10508      4.80630        -0.005581     -0.000967     -0.002064
     -4.20267     -3.38339      7.77962         0.002897      0.002216     -0.001499
     -3.33117     -0.87525      7.87017        -0.001182      0.008784      0.007665
     -1.71686      0.08551      9.78810         0.017756     -0.010206     -0.001080
     -1.74079      1.33095      2.43432         0.011462     -0.004634      0.000223
     -1.69356      1.09507      7.33326         0.011258     -0.001769      0.005879
     -1.06817      1.91947      4.89617        -0.009645      0.010309      0.001389
     -0.77834      3.52793      6.97076        -0.008589      0.006112      0.002473
     -0.73439     -1.35770      7.76518        -0.002602     -0.014203     -0.010650
     -0.52695     -1.05743     11.92024         0.001593     -0.006347      0.012566
     -4.72988      1.69323      9.71108        -0.048139     -0.129132      0.061405
      0.74946     -3.49725      7.72069         0.037301      0.006919     -0.004214
      0.84995      5.56366      6.64915         0.006343     -0.010136     -0.010714
      0.77112      1.09913      3.12964         0.005570      0.002526      0.021893
      0.86872     -1.86031      9.83729        -0.014673      0.001318      0.001874
      0.88031      1.43636      6.64024         0.004422      0.015087     -0.014290
      1.51363     -4.92565      9.81299         0.015828     -0.002791     -0.001029
      1.92636     -1.12258      7.55902        -0.002578      0.022641      0.011935
      1.99012     -0.53933      4.84451         0.017082     -0.002696      0.002585
     -2.09196      1.03408     12.23615        -0.002694     -0.004561     -0.009415
     -5.84855     -1.33141      7.23184         0.006260      0.002775     -0.007374
     -1.72484      5.99710      7.13345         0.014759      0.017647     -0.000247
      3.39953      1.20809      3.46029         0.005753      0.022931      0.004172
      3.70834      0.90116      6.58649         0.008309      0.006394      0.001348
      4.54780      3.38644      6.99142         0.015962     -0.001471      0.002676
     -4.60091     -1.84293      8.13976         0.003044      0.004043     -0.000760
     -1.86260     -0.26857      8.19625         0.012194     -0.009660     -0.000828
     -1.85944     -0.31664     11.36185         0.009499     -0.013187     -0.003231
     -0.65554      5.02856      6.36970         0.000308      0.007122     -0.005140
     -0.61800      1.97101      6.46833        -0.001998      0.013210     -0.000356
     -0.57916      1.97547      3.35062         0.007420      0.005398      0.008781
      0.72972     -1.94222      8.22829         0.006402      0.007886      0.000352
      0.75504     -1.94416     11.44269         0.004130     -0.000296      0.005207
      0.91054     -4.99581      8.31538         0.026699      0.010574     -0.004531
      2.11327      0.26372      3.34889         0.024594      0.019222      0.010923
      4.94761      1.88173      6.46257         0.024124     -0.001015     -0.001931
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15871597 eV

  ML energy  without entropy=     -320.15871597  ML energy(sigma->0) =     -320.15871597

      MLFF:  cpu time      0.0100: real time      0.0189
     LOOP+:  cpu time      0.0100: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.05686831 E(eV): -.32015872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      595  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.53149   -12.27265   -12.06733     1.57432    -0.74337     0.05669
  in kB     -24.95432   -24.43888   -24.03001     3.13498    -1.48029     0.11288
  external pressure =      -24.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.47 kB
  Total+kin.   -24.954     -24.439     -24.030       3.135      -1.480       0.113
  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)
 -----------------------------------------------------------------------------------
      2.13835      0.26158      6.57180         0.008868      0.022669      0.004102
     -3.96352      2.49683      9.44320        -0.145126     -0.037130     -0.087465
      1.37938     -1.89240      4.84020        -0.033357      0.018764     -0.000083
      0.35564     -1.80371      5.22697        -0.006804      0.011575      0.002548
      1.37782     -2.28148      3.82113        -0.014701      0.005709     -0.000497
      1.98830     -2.52173      5.49547        -0.012020     -0.001785     -0.002619
     -1.05458      5.10507      4.80629        -0.005602     -0.000887     -0.002044
     -4.20265     -3.38338      7.77961         0.002918      0.002247     -0.001414
     -3.33118     -0.87519      7.87021        -0.001183      0.008810      0.007667
     -1.71675      0.08545      9.78809         0.017705     -0.010119     -0.001066
     -1.74072      1.33093      2.43432         0.011470     -0.004586      0.000169
     -1.69349      1.09506      7.33330         0.011264     -0.001730      0.005894
     -1.06822      1.91953      4.89618        -0.009618      0.010236      0.001381
     -0.77839      3.52797      6.97078        -0.008573      0.006091      0.002443
     -0.73441     -1.35779      7.76511        -0.002612     -0.014150     -0.010592
     -0.52694     -1.05747     11.92031         0.001608     -0.006306      0.012517
     -4.73017      1.69245      9.71144        -0.047389     -0.128889      0.061533
      0.74969     -3.49721      7.72066         0.037170      0.006908     -0.004225
      0.84999      5.56360      6.64908         0.006348     -0.010139     -0.010710
      0.77116      1.09914      3.12978         0.005557      0.002525      0.021828
      0.86863     -1.86030      9.83730        -0.014631      0.001291      0.001863
      0.88034      1.43645      6.64015         0.004449      0.015071     -0.014274
      1.51373     -4.92567      9.81298         0.015760     -0.002769     -0.001063
      1.92634     -1.12245      7.55909        -0.002587      0.022586      0.011897
      1.99022     -0.53934      4.84453         0.016871     -0.002773      0.002570
     -2.09198      1.03406     12.23610        -0.002746     -0.004545     -0.009415
     -5.84851     -1.33140      7.23180         0.006261      0.002789     -0.007365
     -1.72475      5.99721      7.13345         0.014715      0.017547     -0.000205
      3.39957      1.20822      3.46031         0.005702      0.022818      0.004201
      3.70839      0.90119      6.58650         0.008291      0.006360      0.001289
      4.54790      3.38643      6.99143         0.015949     -0.001465      0.002670
     -4.60089     -1.84291      8.13976         0.003039      0.004109     -0.000708
     -1.86256     -0.26861      8.19624         0.012165     -0.009575     -0.000790
     -1.85941     -0.31668     11.36184         0.009476     -0.013146     -0.003230
     -0.65554      5.02858      6.36968         0.000318      0.007104     -0.005123
     -0.61801      1.97105      6.46833        -0.001942      0.013171     -0.000372
     -0.57913      1.97549      3.35065         0.007423      0.005411      0.008757
      0.72974     -1.94220      8.22829         0.006364      0.007878      0.000343
      0.75505     -1.94416     11.44271         0.004149     -0.000284      0.005187
      0.91063     -4.99577      8.31536         0.026530      0.010542     -0.004556
      2.11335      0.26379      3.34892         0.024456      0.019080      0.010938
      4.94770      1.88173      6.46257         0.024064     -0.001012     -0.001979
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15918378 eV

  ML energy  without entropy=     -320.15918378  ML energy(sigma->0) =     -320.15918378

      MLFF:  cpu time      0.0100: real time      0.0222
     LOOP+:  cpu time      0.0100: real time      0.0222

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.05880753 E(eV): -.32015918E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      596  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.53472   -12.28039   -12.07084     1.57379    -0.74336     0.05762
  in kB     -24.96074   -24.45430   -24.03701     3.13392    -1.48027     0.11473
  external pressure =      -24.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.48 kB
  Total+kin.   -24.960     -24.454     -24.037       3.134      -1.480       0.115
  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)
 -----------------------------------------------------------------------------------
      2.13838      0.26166      6.57181         0.008836      0.022560      0.004002
     -3.96468      2.49654      9.44251        -0.144814     -0.037028     -0.087309
      1.37911     -1.89225      4.84020        -0.033442      0.018677     -0.000124
      0.35542     -1.80334      5.22705        -0.006841      0.011544      0.002491
      1.37735     -2.28130      3.82111        -0.014664      0.005675     -0.000502
      1.98792     -2.52179      5.49538        -0.012062     -0.001783     -0.002590
     -1.05461      5.10506      4.80628        -0.005623     -0.000807     -0.002024
     -4.20263     -3.38336      7.77960         0.002938      0.002277     -0.001330
     -3.33118     -0.87514      7.87026        -0.001184      0.008836      0.007668
     -1.71665      0.08539      9.78808         0.017654     -0.010032     -0.001052
     -1.74065      1.33090      2.43432         0.011477     -0.004537      0.000114
     -1.69343      1.09505      7.33333         0.011269     -0.001693      0.005909
     -1.06828      1.91959      4.89619        -0.009591      0.010162      0.001372
     -0.77844      3.52800      6.97079        -0.008556      0.006069      0.002412
     -0.73442     -1.35788      7.76505        -0.002622     -0.014098     -0.010534
     -0.52693     -1.05751     11.92039         0.001623     -0.006265      0.012467
     -4.73046      1.69168      9.71181        -0.046641     -0.128645      0.061661
      0.74991     -3.49717      7.72064         0.037039      0.006897     -0.004237
      0.85003      5.56354      6.64902         0.006352     -0.010143     -0.010706
      0.77119      1.09916      3.12991         0.005545      0.002524      0.021761
      0.86854     -1.86029      9.83731        -0.014589      0.001265      0.001853
      0.88036      1.43654      6.64007         0.004475      0.015055     -0.014258
      1.51382     -4.92568      9.81298         0.015692     -0.002746     -0.001097
      1.92633     -1.12231      7.55917        -0.002597      0.022531      0.011858
      1.99032     -0.53936      4.84454         0.016662     -0.002848      0.002556
     -2.09199      1.03403     12.23604        -0.002797     -0.004529     -0.009414
     -5.84847     -1.33138      7.23175         0.006262      0.002804     -0.007356
     -1.72466      5.99731      7.13345         0.014672      0.017449     -0.000164
      3.39960      1.20836      3.46034         0.005652      0.022706      0.004231
      3.70844      0.90123      6.58651         0.008272      0.006326      0.001231
      4.54799      3.38642      6.99145         0.015936     -0.001459      0.002663
     -4.60088     -1.84290      8.13975         0.003034      0.004173     -0.000657
     -1.86251     -0.26864      8.19624         0.012137     -0.009489     -0.000752
     -1.85937     -0.31673     11.36183         0.009453     -0.013104     -0.003228
     -0.65553      5.02861      6.36966         0.000327      0.007085     -0.005106
     -0.61802      1.97110      6.46833        -0.001887      0.013131     -0.000389
     -0.57911      1.97551      3.35068         0.007425      0.005423      0.008733
      0.72977     -1.94217      8.22829         0.006326      0.007869      0.000335
      0.75506     -1.94416     11.44273         0.004168     -0.000273      0.005168
      0.91072     -4.99574      8.31535         0.026361      0.010510     -0.004581
      2.11343      0.26385      3.34896         0.024318      0.018940      0.010953
      4.94778      1.88173      6.46256         0.024005     -0.001009     -0.002027
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.15965017 eV

  ML energy  without entropy=     -320.15965017  ML energy(sigma->0) =     -320.15965017

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.06074584 E(eV): -.32015965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      597  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.53796   -12.28814   -12.07434     1.57324    -0.74334     0.05854
  in kB     -24.96720   -24.46973   -24.04397     3.13284    -1.48024     0.11658
  external pressure =      -24.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.49 kB
  Total+kin.   -24.967     -24.470     -24.044       3.133      -1.480       0.117
  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)
 -----------------------------------------------------------------------------------
      2.13841      0.26174      6.57183         0.008804      0.022452      0.003903
     -3.96584      2.49624      9.44181        -0.144503     -0.036929     -0.087154
      1.37885     -1.89210      4.84020        -0.033525      0.018591     -0.000165
      0.35520     -1.80296      5.22713        -0.006877      0.011513      0.002434
      1.37688     -2.28111      3.82110        -0.014627      0.005642     -0.000506
      1.98753     -2.52185      5.49530        -0.012104     -0.001780     -0.002561
     -1.05464      5.10506      4.80627        -0.005644     -0.000728     -0.002005
     -4.20261     -3.38335      7.77959         0.002959      0.002307     -0.001247
     -3.33119     -0.87509      7.87030        -0.001184      0.008860      0.007669
     -1.71654      0.08533      9.78808         0.017602     -0.009946     -0.001038
     -1.74058      1.33087      2.43432         0.011484     -0.004489      0.000060
     -1.69336      1.09504      7.33337         0.011274     -0.001655      0.005923
     -1.06834      1.91966      4.89620        -0.009564      0.010089      0.001364
     -0.77849      3.52804      6.97081        -0.008539      0.006048      0.002382
     -0.73444     -1.35796      7.76499        -0.002631     -0.014046     -0.010476
     -0.52692     -1.05754     11.92046         0.001638     -0.006223      0.012418
     -4.73075      1.69091      9.71217        -0.045896     -0.128402      0.061788
      0.75013     -3.49713      7.72061         0.036907      0.006886     -0.004247
      0.85006      5.56348      6.64896         0.006357     -0.010146     -0.010702
      0.77122      1.09917      3.13004         0.005532      0.002524      0.021694
      0.86845     -1.86029      9.83732        -0.014546      0.001239      0.001843
      0.88039      1.43663      6.63998         0.004502      0.015038     -0.014242
      1.51391     -4.92570      9.81297         0.015625     -0.002723     -0.001130
      1.92631     -1.12218      7.55924        -0.002607      0.022477      0.011820
      1.99042     -0.53937      4.84456         0.016454     -0.002922      0.002542
     -2.09201      1.03400     12.23599        -0.002848     -0.004513     -0.009413
     -5.84844     -1.33136      7.23171         0.006262      0.002818     -0.007347
     -1.72458      5.99742      7.13345         0.014629      0.017351     -0.000124
      3.39964      1.20850      3.46036         0.005602      0.022594      0.004261
      3.70849      0.90127      6.58651         0.008254      0.006292      0.001172
      4.54809      3.38641      6.99146         0.015922     -0.001453      0.002656
     -4.60087     -1.84289      8.13975         0.003029      0.004238     -0.000607
     -1.86247     -0.26867      8.19624         0.012108     -0.009405     -0.000714
     -1.85934     -0.31677     11.36182         0.009430     -0.013063     -0.003227
     -0.65553      5.02863      6.36964         0.000337      0.007067     -0.005090
     -0.61802      1.97114      6.46833        -0.001832      0.013092     -0.000406
     -0.57908      1.97552      3.35071         0.007427      0.005435      0.008709
      0.72979     -1.94214      8.22829         0.006288      0.007860      0.000327
      0.75508     -1.94416     11.44274         0.004187     -0.000261      0.005148
      0.91082     -4.99570      8.31533         0.026193      0.010477     -0.004605
      2.11352      0.26392      3.34900         0.024180      0.018801      0.010967
      4.94786      1.88172      6.46255         0.023945     -0.001006     -0.002075
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16011517 eV

  ML energy  without entropy=     -320.16011517  ML energy(sigma->0) =     -320.16011517

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.06268326 E(eV): -.32016012E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      598  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.54122   -12.29589   -12.07782     1.57268    -0.74332     0.05947
  in kB     -24.97370   -24.48517   -24.05091     3.13173    -1.48019     0.11842
  external pressure =      -24.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.50 kB
  Total+kin.   -24.973     -24.485     -24.051       3.132      -1.480       0.119
  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)
 -----------------------------------------------------------------------------------
      2.13844      0.26182      6.57184         0.008773      0.022345      0.003805
     -3.96700      2.49594      9.44111        -0.144193     -0.036833     -0.087000
      1.37858     -1.89195      4.84020        -0.033607      0.018506     -0.000204
      0.35499     -1.80259      5.22721        -0.006914      0.011482      0.002377
      1.37641     -2.28093      3.82108        -0.014590      0.005609     -0.000510
      1.98715     -2.52191      5.49521        -0.012146     -0.001777     -0.002532
     -1.05468      5.10505      4.80625        -0.005664     -0.000649     -0.001985
     -4.20260     -3.38334      7.77958         0.002979      0.002337     -0.001164
     -3.33120     -0.87504      7.87035        -0.001185      0.008885      0.007669
     -1.71643      0.08527      9.78807         0.017551     -0.009861     -0.001024
     -1.74051      1.33084      2.43432         0.011490     -0.004441      0.000007
     -1.69329      1.09503      7.33340         0.011278     -0.001618      0.005937
     -1.06840      1.91972      4.89621        -0.009537      0.010015      0.001356
     -0.77854      3.52808      6.97082        -0.008522      0.006026      0.002351
     -0.73445     -1.35805      7.76492        -0.002641     -0.013994     -0.010418
     -0.52691     -1.05758     11.92054         0.001653     -0.006182      0.012369
     -4.73103      1.69013      9.71254        -0.045155     -0.128158      0.061915
      0.75035     -3.49709      7.72059         0.036775      0.006874     -0.004258
      0.85010      5.56342      6.64889         0.006361     -0.010150     -0.010698
      0.77126      1.09919      3.13017         0.005519      0.002523      0.021626
      0.86837     -1.86028      9.83733        -0.014504      0.001212      0.001833
      0.88042      1.43672      6.63990         0.004528      0.015022     -0.014225
      1.51401     -4.92572      9.81296         0.015559     -0.002699     -0.001162
      1.92630     -1.12204      7.55931        -0.002617      0.022422      0.011782
      1.99053     -0.53939      4.84457         0.016247     -0.002994      0.002527
     -2.09203      1.03397     12.23593        -0.002899     -0.004497     -0.009412
     -5.84840     -1.33135      7.23166         0.006263      0.002832     -0.007338
     -1.72449      5.99753      7.13345         0.014586      0.017254     -0.000084
      3.39967      1.20864      3.46039         0.005552      0.022483      0.004291
      3.70854      0.90131      6.58652         0.008236      0.006258      0.001114
      4.54818      3.38640      6.99148         0.015907     -0.001446      0.002649
     -4.60086     -1.84287      8.13975         0.003024      0.004302     -0.000557
     -1.86243     -0.26871      8.19624         0.012080     -0.009320     -0.000677
     -1.85931     -0.31682     11.36181         0.009406     -0.013022     -0.003225
     -0.65553      5.02866      6.36963         0.000347      0.007049     -0.005074
     -0.61803      1.97119      6.46833        -0.001778      0.013052     -0.000423
     -0.57905      1.97554      3.35074         0.007428      0.005447      0.008684
      0.72981     -1.94212      8.22829         0.006250      0.007850      0.000319
      0.75509     -1.94416     11.44276         0.004205     -0.000250      0.005129
      0.91091     -4.99567      8.31532         0.026025      0.010445     -0.004628
      2.11360      0.26398      3.34903         0.024043      0.018663      0.010980
      4.94794      1.88172      6.46255         0.023885     -0.001003     -0.002123
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16057879 eV

  ML energy  without entropy=     -320.16057879  ML energy(sigma->0) =     -320.16057879

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.06461978 E(eV): -.32016058E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      599  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.54450   -12.30365   -12.08129     1.57211    -0.74329     0.06039
  in kB     -24.98023   -24.50062   -24.05781     3.13059    -1.48014     0.12025
  external pressure =      -24.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.51 kB
  Total+kin.   -24.980     -24.500     -24.058       3.131      -1.480       0.120
  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)
 -----------------------------------------------------------------------------------
      2.13847      0.26190      6.57185         0.008741      0.022238      0.003709
     -3.96816      2.49565      9.44041        -0.143883     -0.036739     -0.086848
      1.37831     -1.89180      4.84020        -0.033687      0.018423     -0.000243
      0.35477     -1.80223      5.22729        -0.006949      0.011452      0.002321
      1.37594     -2.28075      3.82107        -0.014553      0.005576     -0.000515
      1.98676     -2.52196      5.49513        -0.012187     -0.001773     -0.002502
     -1.05471      5.10505      4.80624        -0.005684     -0.000570     -0.001966
     -4.20258     -3.38332      7.77957         0.002998      0.002367     -0.001081
     -3.33121     -0.87498      7.87040        -0.001185      0.008908      0.007669
     -1.71633      0.08521      9.78806         0.017500     -0.009776     -0.001011
     -1.74044      1.33082      2.43433         0.011496     -0.004393     -0.000046
     -1.69322      1.09502      7.33344         0.011283     -0.001582      0.005951
     -1.06846      1.91978      4.89622        -0.009511      0.009942      0.001347
     -0.77860      3.52811      6.97084        -0.008506      0.006005      0.002321
     -0.73447     -1.35813      7.76486        -0.002650     -0.013942     -0.010361
     -0.52690     -1.05762     11.92061         0.001668     -0.006140      0.012320
     -4.73131      1.68936      9.71291        -0.044416     -0.127913      0.062041
      0.75058     -3.49705      7.72056         0.036641      0.006863     -0.004268
      0.85014      5.56335      6.64883         0.006366     -0.010153     -0.010694
      0.77129      1.09920      3.13030         0.005506      0.002523      0.021557
      0.86828     -1.86027      9.83735        -0.014460      0.001186      0.001823
      0.88044      1.43681      6.63981         0.004554      0.015005     -0.014209
      1.51410     -4.92573      9.81296         0.015493     -0.002676     -0.001195
      1.92628     -1.12191      7.55938        -0.002627      0.022367      0.011744
      1.99063     -0.53941      4.84459         0.016042     -0.003065      0.002513
     -2.09204      1.03395     12.23587        -0.002949     -0.004482     -0.009410
     -5.84836     -1.33133      7.23162         0.006263      0.002846     -0.007328
     -1.72440      5.99763      7.13345         0.014543      0.017158     -0.000045
      3.39970      1.20877      3.46041         0.005503      0.022371      0.004323
      3.70859      0.90135      6.58653         0.008218      0.006224      0.001057
      4.54828      3.38639      6.99150         0.015891     -0.001440      0.002642
     -4.60085     -1.84286      8.13975         0.003019      0.004365     -0.000507
     -1.86239     -0.26874      8.19623         0.012052     -0.009237     -0.000640
     -1.85928     -0.31686     11.36180         0.009383     -0.012981     -0.003223
     -0.65553      5.02868      6.36961         0.000357      0.007031     -0.005058
     -0.61804      1.97123      6.46832        -0.001724      0.013013     -0.000440
     -0.57903      1.97556      3.35077         0.007429      0.005459      0.008660
      0.72983     -1.94209      8.22829         0.006212      0.007840      0.000312
      0.75511     -1.94417     11.44278         0.004222     -0.000238      0.005109
      0.91100     -4.99563      8.31530         0.025859      0.010413     -0.004650
      2.11368      0.26405      3.34907         0.023906      0.018526      0.010992
      4.94803      1.88172      6.46254         0.023825     -0.000999     -0.002171
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16104102 eV

  ML energy  without entropy=     -320.16104102  ML energy(sigma->0) =     -320.16104102

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.06655542 E(eV): -.32016104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      600  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.54780   -12.31142   -12.08474     1.57153    -0.74327     0.06130
  in kB     -24.98679   -24.51608   -24.06468     3.12943    -1.48009     0.12207
  external pressure =      -24.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.52 kB
  Total+kin.   -24.986     -24.516     -24.065       3.130      -1.480       0.122
  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)
 -----------------------------------------------------------------------------------
      2.13850      0.26198      6.57187         0.008711      0.022132      0.003614
     -3.96931      2.49535      9.43971        -0.143574     -0.036648     -0.086697
      1.37805     -1.89165      4.84019        -0.033766      0.018340     -0.000281
      0.35455     -1.80186      5.22737        -0.006985      0.011422      0.002265
      1.37547     -2.28057      3.82105        -0.014516      0.005543     -0.000519
      1.98637     -2.52202      5.49505        -0.012227     -0.001769     -0.002473
     -1.05475      5.10504      4.80623        -0.005704     -0.000492     -0.001947
     -4.20256     -3.38331      7.77957         0.003018      0.002396     -0.001000
     -3.33121     -0.87493      7.87044        -0.001185      0.008931      0.007669
     -1.71622      0.08515      9.78806         0.017449     -0.009692     -0.000997
     -1.74037      1.33079      2.43433         0.011501     -0.004346     -0.000098
     -1.69316      1.09501      7.33348         0.011287     -0.001546      0.005964
     -1.06851      1.91984      4.89622        -0.009484      0.009868      0.001339
     -0.77865      3.52815      6.97085        -0.008488      0.005984      0.002290
     -0.73449     -1.35821      7.76480        -0.002658     -0.013890     -0.010304
     -0.52689     -1.05766     11.92069         0.001683     -0.006099      0.012272
     -4.73159      1.68859      9.71329        -0.043680     -0.127669      0.062167
      0.75080     -3.49701      7.72054         0.036507      0.006851     -0.004278
      0.85018      5.56329      6.64876         0.006370     -0.010156     -0.010690
      0.77132      1.09922      3.13043         0.005492      0.002523      0.021487
      0.86819     -1.86026      9.83736        -0.014417      0.001161      0.001813
      0.88047      1.43690      6.63973         0.004579      0.014989     -0.014193
      1.51420     -4.92575      9.81295         0.015428     -0.002652     -0.001227
      1.92627     -1.12177      7.55945        -0.002637      0.022312      0.011706
      1.99072     -0.53943      4.84460         0.015839     -0.003135      0.002499
     -2.09206      1.03392     12.23582        -0.002999     -0.004467     -0.009408
     -5.84832     -1.33131      7.23157         0.006263      0.002859     -0.007319
     -1.72431      5.99773      7.13345         0.014501      0.017062     -0.000006
      3.39974      1.20891      3.46044         0.005454      0.022260      0.004354
      3.70864      0.90139      6.58654         0.008201      0.006190      0.000999
      4.54837      3.38638      6.99151         0.015875     -0.001433      0.002635
     -4.60084     -1.84284      8.13974         0.003014      0.004428     -0.000458
     -1.86235     -0.26877      8.19623         0.012024     -0.009154     -0.000604
     -1.85924     -0.31691     11.36179         0.009360     -0.012939     -0.003221
     -0.65553      5.02870      6.36959         0.000367      0.007013     -0.005043
     -0.61804      1.97128      6.46832        -0.001671      0.012973     -0.000457
     -0.57900      1.97558      3.35080         0.007429      0.005471      0.008635
      0.72985     -1.94206      8.22829         0.006174      0.007830      0.000305
      0.75512     -1.94417     11.44280         0.004240     -0.000227      0.005090
      0.91109     -4.99559      8.31529         0.025692      0.010380     -0.004672
      2.11377      0.26411      3.34911         0.023770      0.018391      0.011003
      4.94811      1.88171      6.46253         0.023765     -0.000995     -0.002218
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16150190 eV

  ML energy  without entropy=     -320.16150190  ML energy(sigma->0) =     -320.16150190

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.06849018 E(eV): -.32016150E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      601  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.55111   -12.31919   -12.08817     1.57093    -0.74323     0.06222
  in kB     -24.99338   -24.53155   -24.07153     3.12824    -1.48002     0.12389
  external pressure =      -24.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.53 kB
  Total+kin.   -24.993     -24.531     -24.071       3.128      -1.480       0.124
  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)
 -----------------------------------------------------------------------------------
      2.13853      0.26206      6.57188         0.008680      0.022027      0.003520
     -3.97047      2.49506      9.43901        -0.143265     -0.036559     -0.086548
      1.37778     -1.89150      4.84019        -0.033844      0.018258     -0.000319
      0.35432     -1.80149      5.22745        -0.007020      0.011393      0.002210
      1.37500     -2.28039      3.82103        -0.014479      0.005511     -0.000522
      1.98598     -2.52208      5.49497        -0.012267     -0.001765     -0.002443
     -1.05478      5.10504      4.80622        -0.005723     -0.000414     -0.001929
     -4.20254     -3.38329      7.77956         0.003036      0.002425     -0.000918
     -3.33122     -0.87487      7.87049        -0.001185      0.008954      0.007668
     -1.71612      0.08509      9.78805         0.017398     -0.009609     -0.000983
     -1.74031      1.33076      2.43433         0.011506     -0.004298     -0.000150
     -1.69309      1.09500      7.33351         0.011292     -0.001510      0.005977
     -1.06857      1.91990      4.89623        -0.009458      0.009795      0.001330
     -0.77870      3.52818      6.97087        -0.008471      0.005962      0.002259
     -0.73450     -1.35830      7.76473        -0.002667     -0.013838     -0.010247
     -0.52688     -1.05769     11.92076         0.001698     -0.006058      0.012223
     -4.73186      1.68782      9.71366        -0.042947     -0.127424      0.062293
      0.75102     -3.49696      7.72051         0.036373      0.006839     -0.004287
      0.85022      5.56323      6.64870         0.006375     -0.010160     -0.010685
      0.77136      1.09923      3.13056         0.005479      0.002524      0.021417
      0.86810     -1.86026      9.83737        -0.014373      0.001135      0.001803
      0.88050      1.43699      6.63964         0.004604      0.014972     -0.014176
      1.51429     -4.92577      9.81294         0.015363     -0.002628     -0.001259
      1.92625     -1.12163      7.55952        -0.002646      0.022256      0.011669
      1.99082     -0.53944      4.84462         0.015636     -0.003203      0.002485
     -2.09208      1.03389     12.23576        -0.003049     -0.004452     -0.009406
     -5.84829     -1.33129      7.23153         0.006263      0.002873     -0.007309
     -1.72422      5.99784      7.13345         0.014458      0.016967      0.000033
      3.39977      1.20904      3.46046         0.005405      0.022149      0.004386
      3.70869      0.90142      6.58654         0.008184      0.006155      0.000942
      4.54847      3.38638      6.99153         0.015857     -0.001427      0.002628
     -4.60083     -1.84283      8.13974         0.003010      0.004490     -0.000409
     -1.86231     -0.26880      8.19623         0.011996     -0.009071     -0.000567
     -1.85921     -0.31695     11.36178         0.009336     -0.012898     -0.003220
     -0.65553      5.02873      6.36958         0.000377      0.006996     -0.005027
     -0.61805      1.97132      6.46832        -0.001618      0.012933     -0.000475
     -0.57898      1.97560      3.35083         0.007429      0.005483      0.008610
      0.72987     -1.94204      8.22830         0.006136      0.007819      0.000298
      0.75514     -1.94417     11.44281         0.004257     -0.000215      0.005071
      0.91118     -4.99556      8.31527         0.025527      0.010347     -0.004694
      2.11385      0.26418      3.34915         0.023634      0.018257      0.011014
      4.94819      1.88171      6.46253         0.023705     -0.000991     -0.002265
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16196141 eV

  ML energy  without entropy=     -320.16196141  ML energy(sigma->0) =     -320.16196141

      MLFF:  cpu time      0.0100: real time      0.0190
     LOOP+:  cpu time      0.0100: real time      0.0190

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.07042407 E(eV): -.32016196E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      602  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.55444   -12.32696   -12.09160     1.57032    -0.74319     0.06313
  in kB     -25.00001   -24.54703   -24.07834     3.12702    -1.47994     0.12571
  external pressure =      -24.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.54 kB
  Total+kin.   -25.000     -24.547     -24.078       3.127      -1.480       0.126
  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)
 -----------------------------------------------------------------------------------
      2.13857      0.26214      6.57189         0.008650      0.021922      0.003427
     -3.97163      2.49476      9.43832        -0.142957     -0.036473     -0.086400
      1.37750     -1.89135      4.84019        -0.033920      0.018178     -0.000355
      0.35410     -1.80112      5.22752        -0.007054      0.011363      0.002155
      1.37453     -2.28021      3.82102        -0.014442      0.005479     -0.000526
      1.98559     -2.52213      5.49489        -0.012307     -0.001761     -0.002414
     -1.05481      5.10504      4.80621        -0.005742     -0.000337     -0.001910
     -4.20253     -3.38328      7.77955         0.003055      0.002454     -0.000838
     -3.33123     -0.87482      7.87053        -0.001185      0.008976      0.007667
     -1.71601      0.08503      9.78805         0.017347     -0.009526     -0.000970
     -1.74024      1.33074      2.43433         0.011510     -0.004251     -0.000201
     -1.69302      1.09499      7.33355         0.011296     -0.001475      0.005990
     -1.06863      1.91996      4.89624        -0.009432      0.009721      0.001321
     -0.77875      3.52822      6.97088        -0.008454      0.005941      0.002227
     -0.73452     -1.35838      7.76467        -0.002675     -0.013786     -0.010190
     -0.52687     -1.05773     11.92083         0.001713     -0.006016      0.012175
     -4.73212      1.68705      9.71403        -0.042217     -0.127178      0.062418
      0.75124     -3.49692      7.72049         0.036237      0.006827     -0.004296
      0.85025      5.56317      6.64863         0.006379     -0.010163     -0.010680
      0.77139      1.09925      3.13069         0.005466      0.002524      0.021346
      0.86802     -1.86025      9.83738        -0.014329      0.001109      0.001794
      0.88052      1.43708      6.63955         0.004629      0.014955     -0.014160
      1.51438     -4.92578      9.81293         0.015300     -0.002604     -0.001290
      1.92623     -1.12150      7.55959        -0.002656      0.022201      0.011631
      1.99092     -0.53946      4.84463         0.015435     -0.003270      0.002471
     -2.09210      1.03387     12.23570        -0.003099     -0.004436     -0.009403
     -5.84825     -1.33128      7.23149         0.006263      0.002887     -0.007299
     -1.72414      5.99794      7.13345         0.014416      0.016873      0.000071
      3.39980      1.20918      3.46049         0.005356      0.022039      0.004419
      3.70874      0.90146      6.58655         0.008167      0.006121      0.000886
      4.54857      3.38637      6.99154         0.015840     -0.001420      0.002620
     -4.60082     -1.84281      8.13974         0.003005      0.004552     -0.000361
     -1.86227     -0.26883      8.19623         0.011968     -0.008990     -0.000531
     -1.85918     -0.31700     11.36177         0.009312     -0.012857     -0.003217
     -0.65553      5.02875      6.36956         0.000387      0.006978     -0.005012
     -0.61805      1.97137      6.46832        -0.001565      0.012894     -0.000493
     -0.57895      1.97562      3.35086         0.007429      0.005494      0.008585
      0.72990     -1.94201      8.22830         0.006098      0.007808      0.000292
      0.75515     -1.94417     11.44283         0.004274     -0.000203      0.005053
      0.91126     -4.99552      8.31525         0.025362      0.010315     -0.004714
      2.11393      0.26424      3.34919         0.023498      0.018124      0.011024
      4.94827      1.88170      6.46252         0.023645     -0.000987     -0.002312
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16241958 eV

  ML energy  without entropy=     -320.16241958  ML energy(sigma->0) =     -320.16241958

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.07235708 E(eV): -.32016242E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      603  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.55778   -12.33474   -12.09500     1.56970    -0.74315     0.06403
  in kB     -25.00667   -24.56253   -24.08512     3.12578    -1.47986     0.12751
  external pressure =      -24.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.55 kB
  Total+kin.   -25.006     -24.562     -24.085       3.126      -1.480       0.128
  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)
 -----------------------------------------------------------------------------------
      2.13860      0.26222      6.57191         0.008620      0.021818      0.003335
     -3.97278      2.49447      9.43762        -0.142650     -0.036389     -0.086253
      1.37723     -1.89120      4.84019        -0.033995      0.018098     -0.000391
      0.35387     -1.80075      5.22759        -0.007088      0.011334      0.002100
      1.37406     -2.28003      3.82100        -0.014405      0.005446     -0.000529
      1.98519     -2.52219      5.49481        -0.012346     -0.001757     -0.002384
     -1.05485      5.10503      4.80619        -0.005761     -0.000260     -0.001892
     -4.20251     -3.38326      7.77955         0.003073      0.002483     -0.000758
     -3.33123     -0.87477      7.87058        -0.001184      0.008998      0.007665
     -1.71591      0.08497      9.78804         0.017296     -0.009444     -0.000957
     -1.74017      1.33071      2.43432         0.011513     -0.004203     -0.000252
     -1.69295      1.09498      7.33358         0.011300     -0.001440      0.006002
     -1.06869      1.92002      4.89625        -0.009406      0.009648      0.001313
     -0.77880      3.52826      6.97089        -0.008437      0.005920      0.002196
     -0.73453     -1.35847      7.76461        -0.002684     -0.013735     -0.010134
     -0.52686     -1.05777     11.92091         0.001728     -0.005975      0.012127
     -4.73239      1.68627      9.71441        -0.041490     -0.126932      0.062543
      0.75146     -3.49688      7.72046         0.036101      0.006814     -0.004304
      0.85029      5.56311      6.64857         0.006383     -0.010166     -0.010676
      0.77142      1.09926      3.13082         0.005452      0.002524      0.021275
      0.86793     -1.86024      9.83739        -0.014285      0.001084      0.001784
      0.88055      1.43717      6.63947         0.004654      0.014938     -0.014143
      1.51448     -4.92580      9.81293         0.015236     -0.002579     -0.001321
      1.92622     -1.12137      7.55966        -0.002666      0.022146      0.011594
      1.99101     -0.53948      4.84465         0.015236     -0.003336      0.002457
     -2.09211      1.03384     12.23565        -0.003149     -0.004422     -0.009400
     -5.84821     -1.33126      7.23144         0.006263      0.002900     -0.007290
     -1.72405      5.99804      7.13345         0.014374      0.016779      0.000109
      3.39984      1.20931      3.46052         0.005308      0.021928      0.004452
      3.70879      0.90150      6.58655         0.008150      0.006086      0.000830
      4.54866      3.38636      6.99156         0.015821     -0.001414      0.002613
     -4.60081     -1.84280      8.13974         0.003001      0.004614     -0.000313
     -1.86222     -0.26887      8.19622         0.011940     -0.008908     -0.000496
     -1.85915     -0.31704     11.36176         0.009289     -0.012817     -0.003215
     -0.65553      5.02878      6.36954         0.000396      0.006961     -0.004997
     -0.61806      1.97141      6.46832        -0.001513      0.012854     -0.000510
     -0.57893      1.97564      3.35089         0.007428      0.005505      0.008559
      0.72992     -1.94198      8.22830         0.006060      0.007796      0.000285
      0.75517     -1.94417     11.44285         0.004291     -0.000192      0.005034
      0.91135     -4.99549      8.31524         0.025198      0.010282     -0.004734
      2.11401      0.26430      3.34922         0.023363      0.017992      0.011033
      4.94835      1.88170      6.46251         0.023585     -0.000982     -0.002359
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16287641 eV

  ML energy  without entropy=     -320.16287641  ML energy(sigma->0) =     -320.16287641

      MLFF:  cpu time      0.0101: real time      0.0139
     LOOP+:  cpu time      0.0101: real time      0.0139

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.07428923 E(eV): -.32016288E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      604  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.56114   -12.34253   -12.09839     1.56906    -0.74311     0.06494
  in kB     -25.01337   -24.57803   -24.09187     3.12452    -1.47977     0.12931
  external pressure =      -24.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.56 kB
  Total+kin.   -25.013     -24.578     -24.092       3.125      -1.480       0.129
  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)
 -----------------------------------------------------------------------------------
      2.13863      0.26230      6.57192         0.008590      0.021715      0.003245
     -3.97394      2.49417      9.43692        -0.142343     -0.036308     -0.086107
      1.37696     -1.89106      4.84019        -0.034068      0.018019     -0.000426
      0.35365     -1.80038      5.22766        -0.007122      0.011306      0.002046
      1.37360     -2.27985      3.82098        -0.014367      0.005414     -0.000532
      1.98480     -2.52225      5.49473        -0.012384     -0.001752     -0.002354
     -1.05488      5.10503      4.80618        -0.005779     -0.000184     -0.001874
     -4.20249     -3.38325      7.77954         0.003091      0.002511     -0.000678
     -3.33124     -0.87471      7.87063        -0.001183      0.009019      0.007664
     -1.71580      0.08492      9.78803         0.017245     -0.009362     -0.000944
     -1.74010      1.33068      2.43432         0.011516     -0.004156     -0.000302
     -1.69288      1.09497      7.33362         0.011303     -0.001405      0.006014
     -1.06874      1.92008      4.89626        -0.009381      0.009575      0.001304
     -0.77885      3.52829      6.97091        -0.008419      0.005899      0.002164
     -0.73455     -1.35855      7.76455        -0.002692     -0.013683     -0.010077
     -0.52685     -1.05780     11.92098         0.001742     -0.005934      0.012079
     -4.73265      1.68550      9.71479        -0.040766     -0.126686      0.062668
      0.75168     -3.49684      7.72043         0.035965      0.006801     -0.004312
      0.85033      5.56305      6.64850         0.006387     -0.010169     -0.010671
      0.77146      1.09928      3.13095         0.005438      0.002525      0.021203
      0.86784     -1.86024      9.83740        -0.014241      0.001058      0.001775
      0.88058      1.43726      6.63938         0.004679      0.014921     -0.014127
      1.51457     -4.92581      9.81292         0.015174     -0.002555     -0.001352
      1.92620     -1.12123      7.55973        -0.002675      0.022090      0.011557
      1.99111     -0.53950      4.84466         0.015037     -0.003401      0.002444
     -2.09213      1.03381     12.23559        -0.003198     -0.004407     -0.009396
     -5.84817     -1.33124      7.23140         0.006262      0.002913     -0.007280
     -1.72396      5.99815      7.13345         0.014332      0.016686      0.000146
      3.39987      1.20945      3.46054         0.005261      0.021818      0.004486
      3.70884      0.90154      6.58656         0.008134      0.006052      0.000774
      4.54876      3.38635      6.99158         0.015802     -0.001407      0.002605
     -4.60080     -1.84278      8.13974         0.002997      0.004675     -0.000265
     -1.86218     -0.26890      8.19622         0.011913     -0.008827     -0.000461
     -1.85911     -0.31709     11.36174         0.009265     -0.012776     -0.003213
     -0.65552      5.02880      6.36952         0.000406      0.006944     -0.004983
     -0.61806      1.97146      6.46832        -0.001461      0.012814     -0.000528
     -0.57890      1.97565      3.35092         0.007427      0.005516      0.008534
      0.72994     -1.94196      8.22830         0.006022      0.007784      0.000279
      0.75518     -1.94417     11.44287         0.004307     -0.000180      0.005015
      0.91144     -4.99545      8.31522         0.025034      0.010249     -0.004753
      2.11410      0.26437      3.34926         0.023228      0.017862      0.011042
      4.94843      1.88170      6.46250         0.023524     -0.000977     -0.002405
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16333192 eV

  ML energy  without entropy=     -320.16333192  ML energy(sigma->0) =     -320.16333192

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.07622053 E(eV): -.32016333E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      605  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.56452   -12.35032   -12.10177     1.56841    -0.74305     0.06584
  in kB     -25.02009   -24.59354   -24.09859     3.12323    -1.47966     0.13111
  external pressure =      -24.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.57 kB
  Total+kin.   -25.020     -24.593     -24.098       3.123      -1.480       0.131
  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)
 -----------------------------------------------------------------------------------
      2.13866      0.26238      6.57193         0.008560      0.021612      0.003156
     -3.97509      2.49388      9.43622        -0.142036     -0.036229     -0.085963
      1.37669     -1.89091      4.84018        -0.034140      0.017941     -0.000460
      0.35342     -1.80002      5.22773        -0.007155      0.011278      0.001992
      1.37313     -2.27968      3.82097        -0.014330      0.005382     -0.000535
      1.98440     -2.52230      5.49465        -0.012422     -0.001747     -0.002324
     -1.05492      5.10503      4.80617        -0.005797     -0.000108     -0.001856
     -4.20247     -3.38323      7.77954         0.003109      0.002539     -0.000599
     -3.33125     -0.87466      7.87067        -0.001183      0.009040      0.007661
     -1.71570      0.08486      9.78803         0.017193     -0.009281     -0.000930
     -1.74003      1.33066      2.43432         0.011519     -0.004109     -0.000352
     -1.69282      1.09496      7.33366         0.011307     -0.001371      0.006025
     -1.06880      1.92014      4.89626        -0.009355      0.009501      0.001295
     -0.77890      3.52833      6.97092        -0.008402      0.005878      0.002132
     -0.73457     -1.35863      7.76448        -0.002699     -0.013631     -0.010021
     -0.52684     -1.05784     11.92106         0.001756     -0.005893      0.012031
     -4.73290      1.68473      9.71517        -0.040045     -0.126439      0.062792
      0.75190     -3.49680      7.72041         0.035828      0.006788     -0.004320
      0.85037      5.56299      6.64844         0.006391     -0.010172     -0.010665
      0.77149      1.09929      3.13108         0.005425      0.002526      0.021130
      0.86775     -1.86023      9.83741        -0.014196      0.001033      0.001766
      0.88061      1.43735      6.63930         0.004703      0.014904     -0.014110
      1.51466     -4.92583      9.81291         0.015112     -0.002530     -0.001382
      1.92619     -1.12110      7.55980        -0.002685      0.022035      0.011520
      1.99120     -0.53952      4.84468         0.014840     -0.003464      0.002430
     -2.09215      1.03379     12.23553        -0.003247     -0.004392     -0.009393
     -5.84813     -1.33123      7.23135         0.006261      0.002926     -0.007269
     -1.72387      5.99825      7.13345         0.014290      0.016594      0.000183
      3.39990      1.20958      3.46057         0.005213      0.021708      0.004520
      3.70889      0.90157      6.58657         0.008117      0.006017      0.000718
      4.54885      3.38634      6.99159         0.015782     -0.001401      0.002597
     -4.60079     -1.84277      8.13974         0.002992      0.004735     -0.000219
     -1.86214     -0.26893      8.19622         0.011885     -0.008747     -0.000426
     -1.85908     -0.31713     11.36173         0.009241     -0.012735     -0.003211
     -0.65552      5.02882      6.36951         0.000416      0.006928     -0.004968
     -0.61807      1.97150      6.46831        -0.001410      0.012774     -0.000547
     -0.57888      1.97567      3.35094         0.007425      0.005527      0.008508
      0.72996     -1.94193      8.22830         0.005984      0.007772      0.000274
      0.75519     -1.94417     11.44288         0.004323     -0.000168      0.004997
      0.91153     -4.99542      8.31521         0.024871      0.010216     -0.004772
      2.11418      0.26443      3.34930         0.023093      0.017733      0.011050
      4.94852      1.88169      6.46249         0.023464     -0.000971     -0.002451
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16378610 eV

  ML energy  without entropy=     -320.16378610  ML energy(sigma->0) =     -320.16378610

      MLFF:  cpu time      0.0099: real time      0.0180
     LOOP+:  cpu time      0.0099: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.07815096 E(eV): -.32016379E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      606  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.56792   -12.35811   -12.10513     1.56775    -0.74300     0.06674
  in kB     -25.02685   -24.60906   -24.10528     3.12191    -1.47955     0.13290
  external pressure =      -24.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.58 kB
  Total+kin.   -25.027     -24.609     -24.105       3.122      -1.480       0.133
  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)
 -----------------------------------------------------------------------------------
      2.13869      0.26246      6.57194         0.008531      0.021510      0.003068
     -3.97625      2.49358      9.43552        -0.141730     -0.036152     -0.085820
      1.37641     -1.89076      4.84018        -0.034211      0.017864     -0.000493
      0.35319     -1.79965      5.22780        -0.007188      0.011249      0.001939
      1.37266     -2.27950      3.82095        -0.014292      0.005351     -0.000538
      1.98400     -2.52236      5.49458        -0.012459     -0.001742     -0.002295
     -1.05495      5.10503      4.80616        -0.005815     -0.000033     -0.001838
     -4.20245     -3.38322      7.77953         0.003126      0.002567     -0.000521
     -3.33126     -0.87460      7.87072        -0.001182      0.009060      0.007659
     -1.71559      0.08480      9.78802         0.017142     -0.009200     -0.000917
     -1.73996      1.33063      2.43432         0.011521     -0.004062     -0.000402
     -1.69275      1.09495      7.33369         0.011310     -0.001337      0.006036
     -1.06886      1.92020      4.89627        -0.009330      0.009428      0.001285
     -0.77895      3.52836      6.97093        -0.008384      0.005857      0.002100
     -0.73458     -1.35872      7.76442        -0.002707     -0.013580     -0.009965
     -0.52683     -1.05788     11.92113         0.001771     -0.005851      0.011983
     -4.73315      1.68396      9.71555        -0.039327     -0.126192      0.062916
      0.75212     -3.49676      7.72038         0.035690      0.006775     -0.004327
      0.85041      5.56293      6.64837         0.006395     -0.010175     -0.010660
      0.77152      1.09931      3.13121         0.005411      0.002527      0.021057
      0.86767     -1.86022      9.83742        -0.014151      0.001008      0.001757
      0.88064      1.43744      6.63921         0.004727      0.014887     -0.014093
      1.51476     -4.92585      9.81290         0.015050     -0.002505     -0.001413
      1.92617     -1.12096      7.55988        -0.002694      0.021979      0.011483
      1.99129     -0.53954      4.84469         0.014645     -0.003527      0.002416
     -2.09217      1.03376     12.23547        -0.003296     -0.004378     -0.009389
     -5.84810     -1.33121      7.23131         0.006261      0.002939     -0.007259
     -1.72379      5.99835      7.13345         0.014248      0.016502      0.000219
      3.39993      1.20971      3.46060         0.005166      0.021599      0.004555
      3.70894      0.90161      6.58657         0.008101      0.005982      0.000663
      4.54895      3.38633      6.99161         0.015762     -0.001394      0.002590
     -4.60078     -1.84275      8.13974         0.002988      0.004795     -0.000172
     -1.86210     -0.26896      8.19622         0.011857     -0.008667     -0.000391
     -1.85905     -0.31717     11.36172         0.009217     -0.012694     -0.003208
     -0.65552      5.02885      6.36949         0.000426      0.006912     -0.004954
     -0.61808      1.97155      6.46831        -0.001359      0.012734     -0.000565
     -0.57885      1.97569      3.35097         0.007423      0.005538      0.008482
      0.72998     -1.94190      8.22830         0.005946      0.007760      0.000268
      0.75521     -1.94417     11.44290         0.004339     -0.000156      0.004979
      0.91161     -4.99538      8.31519         0.024709      0.010183     -0.004790
      2.11426      0.26449      3.34934         0.022959      0.017605      0.011057
      4.94860      1.88169      6.46249         0.023403     -0.000966     -0.002497
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16423898 eV

  ML energy  without entropy=     -320.16423898  ML energy(sigma->0) =     -320.16423898

      MLFF:  cpu time      0.0100: real time      0.0212
     LOOP+:  cpu time      0.0100: real time      0.0212

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.08008056 E(eV): -.32016424E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      607  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.57132   -12.36591   -12.10847     1.56708    -0.74294     0.06763
  in kB     -25.03364   -24.62459   -24.11194     3.12057    -1.47944     0.13468
  external pressure =      -24.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.59 kB
  Total+kin.   -25.033     -24.624     -24.112       3.121      -1.479       0.135
  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)
 -----------------------------------------------------------------------------------
      2.13872      0.26254      6.57196         0.008502      0.021408      0.002981
     -3.97740      2.49329      9.43483        -0.141425     -0.036078     -0.085679
      1.37613     -1.89062      4.84018        -0.034280      0.017788     -0.000526
      0.35296     -1.79928      5.22787        -0.007221      0.011222      0.001886
      1.37220     -2.27932      3.82093        -0.014255      0.005319     -0.000541
      1.98360     -2.52242      5.49450        -0.012496     -0.001736     -0.002265
     -1.05499      5.10503      4.80615        -0.005832      0.000042     -0.001820
     -4.20243     -3.38320      7.77953         0.003143      0.002595     -0.000443
     -3.33126     -0.87455      7.87077        -0.001180      0.009079      0.007656
     -1.71549      0.08474      9.78802         0.017091     -0.009120     -0.000905
     -1.73989      1.33061      2.43432         0.011522     -0.004016     -0.000451
     -1.69268      1.09494      7.33373         0.011313     -0.001303      0.006047
     -1.06891      1.92025      4.89628        -0.009304      0.009355      0.001276
     -0.77901      3.52840      6.97095        -0.008366      0.005836      0.002068
     -0.73460     -1.35880      7.76436        -0.002714     -0.013528     -0.009910
     -0.52682     -1.05791     11.92120         0.001785     -0.005810      0.011935
     -4.73340      1.68319      9.71593        -0.038612     -0.125945      0.063039
      0.75234     -3.49672      7.72036         0.035552      0.006762     -0.004334
      0.85045      5.56286      6.64831         0.006399     -0.010178     -0.010655
      0.77155      1.09932      3.13134         0.005397      0.002528      0.020983
      0.86758     -1.86022      9.83743        -0.014106      0.000983      0.001748
      0.88066      1.43753      6.63913         0.004751      0.014869     -0.014077
      1.51485     -4.92586      9.81290         0.014989     -0.002480     -0.001442
      1.92615     -1.12083      7.55995        -0.002704      0.021923      0.011446
      1.99138     -0.53956      4.84471         0.014450     -0.003588      0.002403
     -2.09219      1.03373     12.23542        -0.003345     -0.004363     -0.009385
     -5.84806     -1.33119      7.23127         0.006260      0.002952     -0.007249
     -1.72370      5.99845      7.13345         0.014206      0.016411      0.000255
      3.39997      1.20985      3.46062         0.005120      0.021489      0.004590
      3.70899      0.90165      6.58657         0.008085      0.005948      0.000608
      4.54905      3.38632      6.99162         0.015741     -0.001387      0.002582
     -4.60077     -1.84274      8.13973         0.002984      0.004855     -0.000126
     -1.86206     -0.26899      8.19622         0.011830     -0.008588     -0.000357
     -1.85902     -0.31722     11.36171         0.009193     -0.012653     -0.003206
     -0.65552      5.02887      6.36947         0.000435      0.006895     -0.004940
     -0.61808      1.97159      6.46831        -0.001308      0.012694     -0.000583
     -0.57882      1.97571      3.35100         0.007421      0.005548      0.008456
      0.73000     -1.94187      8.22830         0.005908      0.007747      0.000263
      0.75522     -1.94417     11.44292         0.004355     -0.000145      0.004961
      0.91170     -4.99534      8.31517         0.024547      0.010150     -0.004807
      2.11434      0.26455      3.34938         0.022826      0.017478      0.011063
      4.94868      1.88169      6.46248         0.023343     -0.000960     -0.002543
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16469056 eV

  ML energy  without entropy=     -320.16469056  ML energy(sigma->0) =     -320.16469056

      MLFF:  cpu time      0.0111: real time      0.0120
     LOOP+:  cpu time      0.0111: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.08200931 E(eV): -.32016469E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      608  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.57475   -12.37371   -12.11180     1.56639    -0.74287     0.06853
  in kB     -25.04046   -24.64013   -24.11857     3.11920    -1.47931     0.13646
  external pressure =      -24.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.60 kB
  Total+kin.   -25.040     -24.640     -24.118       3.119      -1.479       0.137
  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)
 -----------------------------------------------------------------------------------
      2.13875      0.26261      6.57197         0.008473      0.021307      0.002895
     -3.97855      2.49300      9.43413        -0.141120     -0.036007     -0.085539
      1.37586     -1.89047      4.84017        -0.034348      0.017713     -0.000558
      0.35272     -1.79892      5.22793        -0.007253      0.011194      0.001834
      1.37173     -2.27915      3.82091        -0.014217      0.005287     -0.000543
      1.98319     -2.52248      5.49442        -0.012532     -0.001730     -0.002235
     -1.05502      5.10503      4.80614        -0.005850      0.000117     -0.001803
     -4.20241     -3.38319      7.77953         0.003160      0.002622     -0.000366
     -3.33127     -0.87449      7.87081        -0.001179      0.009098      0.007653
     -1.71538      0.08469      9.78801         0.017040     -0.009040     -0.000892
     -1.73982      1.33058      2.43432         0.011523     -0.003969     -0.000500
     -1.69261      1.09493      7.33377         0.011316     -0.001270      0.006057
     -1.06897      1.92031      4.89629        -0.009279      0.009282      0.001267
     -0.77906      3.52844      6.97096        -0.008349      0.005815      0.002035
     -0.73462     -1.35888      7.76430        -0.002721     -0.013477     -0.009854
     -0.52681     -1.05795     11.92128         0.001799     -0.005769      0.011888
     -4.73364      1.68242      9.71631        -0.037900     -0.125697      0.063161
      0.75256     -3.49667      7.72033         0.035413      0.006749     -0.004341
      0.85049      5.56280      6.64824         0.006403     -0.010181     -0.010649
      0.77159      1.09934      3.13146         0.005383      0.002529      0.020908
      0.86750     -1.86021      9.83744        -0.014060      0.000958      0.001739
      0.88069      1.43762      6.63904         0.004774      0.014852     -0.014060
      1.51494     -4.92588      9.81289         0.014929     -0.002454     -0.001472
      1.92614     -1.12069      7.56002        -0.002713      0.021867      0.011409
      1.99147     -0.53958      4.84472         0.014257     -0.003648      0.002389
     -2.09221      1.03370     12.23536        -0.003393     -0.004349     -0.009380
     -5.84802     -1.33117      7.23122         0.006259      0.002965     -0.007238
     -1.72361      5.99855      7.13345         0.014165      0.016320      0.000290
      3.40000      1.20998      3.46065         0.005073      0.021380      0.004625
      3.70904      0.90168      6.58658         0.008070      0.005913      0.000554
      4.54914      3.38632      6.99164         0.015719     -0.001380      0.002574
     -4.60076     -1.84272      8.13973         0.002980      0.004914     -0.000081
     -1.86202     -0.26902      8.19622         0.011803     -0.008510     -0.000323
     -1.85899     -0.31726     11.36170         0.009169     -0.012613     -0.003203
     -0.65552      5.02890      6.36945         0.000445      0.006879     -0.004926
     -0.61808      1.97163      6.46831        -0.001258      0.012655     -0.000602
     -0.57880      1.97573      3.35103         0.007418      0.005559      0.008430
      0.73002     -1.94185      8.22830         0.005870      0.007734      0.000258
      0.75524     -1.94417     11.44294         0.004370     -0.000133      0.004943
      0.91179     -4.99531      8.31516         0.024386      0.010117     -0.004824
      2.11442      0.26461      3.34941         0.022692      0.017352      0.011069
      4.94876      1.88168      6.46247         0.023282     -0.000953     -0.002589
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16514084 eV

  ML energy  without entropy=     -320.16514084  ML energy(sigma->0) =     -320.16514084

      MLFF:  cpu time      0.0100: real time      0.0245
     LOOP+:  cpu time      0.0100: real time      0.0245

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.08393722 E(eV): -.32016514E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      609  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.57819   -12.38152   -12.11511     1.56569    -0.74281     0.06942
  in kB     -25.04731   -24.65567   -24.12517     3.11781    -1.47917     0.13823
  external pressure =      -24.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.61 kB
  Total+kin.   -25.047     -24.655     -24.125       3.118      -1.479       0.138
  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)
 -----------------------------------------------------------------------------------
      2.13878      0.26269      6.57198         0.008445      0.021207      0.002810
     -3.97970      2.49270      9.43343        -0.140815     -0.035938     -0.085400
      1.37558     -1.89033      4.84017        -0.034415      0.017639     -0.000589
      0.35249     -1.79855      5.22799        -0.007284      0.011167      0.001782
      1.37127     -2.27898      3.82090        -0.014180      0.005256     -0.000545
      1.98279     -2.52253      5.49435        -0.012568     -0.001724     -0.002205
     -1.05506      5.10503      4.80613        -0.005867      0.000191     -0.001786
     -4.20239     -3.38317      7.77952         0.003176      0.002649     -0.000289
     -3.33128     -0.87444      7.87086        -0.001178      0.009117      0.007649
     -1.71528      0.08463      9.78801         0.016989     -0.008961     -0.000879
     -1.73975      1.33056      2.43431         0.011524     -0.003923     -0.000548
     -1.69254      1.09493      7.33380         0.011319     -0.001237      0.006067
     -1.06903      1.92037      4.89630        -0.009254      0.009209      0.001257
     -0.77911      3.52847      6.97097        -0.008331      0.005795      0.002003
     -0.73463     -1.35897      7.76424        -0.002728     -0.013426     -0.009799
     -0.52679     -1.05798     11.92135         0.001813     -0.005728      0.011840
     -4.73388      1.68165      9.71670        -0.037191     -0.125449      0.063284
      0.75277     -3.49663      7.72030         0.035274      0.006735     -0.004347
      0.85053      5.56274      6.64818         0.006407     -0.010183     -0.010643
      0.77162      1.09935      3.13159         0.005369      0.002531      0.020833
      0.86741     -1.86020      9.83745        -0.014015      0.000934      0.001730
      0.88072      1.43771      6.63895         0.004797      0.014834     -0.014043
      1.51503     -4.92589      9.81288         0.014869     -0.002428     -0.001501
      1.92612     -1.12056      7.56009        -0.002723      0.021811      0.011373
      1.99156     -0.53960      4.84474         0.014066     -0.003707      0.002376
     -2.09223      1.03368     12.23530        -0.003441     -0.004335     -0.009375
     -5.84798     -1.33115      7.23118         0.006257      0.002978     -0.007227
     -1.72353      5.99865      7.13345         0.014124      0.016230      0.000325
      3.40003      1.21011      3.46068         0.005027      0.021272      0.004661
      3.70909      0.90172      6.58658         0.008054      0.005878      0.000500
      4.54924      3.38631      6.99166         0.015696     -0.001374      0.002566
     -4.60075     -1.84270      8.13973         0.002975      0.004973     -0.000036
     -1.86198     -0.26905      8.19621         0.011775     -0.008431     -0.000290
     -1.85895     -0.31731     11.36169         0.009145     -0.012572     -0.003201
     -0.65552      5.02892      6.36944         0.000455      0.006864     -0.004913
     -0.61809      1.97168      6.46831        -0.001208      0.012615     -0.000621
     -0.57877      1.97575      3.35106         0.007415      0.005569      0.008403
      0.73004     -1.94182      8.22830         0.005832      0.007720      0.000253
      0.75525     -1.94417     11.44295         0.004385     -0.000121      0.004925
      0.91187     -4.99527      8.31514         0.024226      0.010084     -0.004840
      2.11450      0.26467      3.34945         0.022560      0.017227      0.011075
      4.94884      1.88168      6.46246         0.023221     -0.000947     -0.002634
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16558985 eV

  ML energy  without entropy=     -320.16558985  ML energy(sigma->0) =     -320.16558985

      MLFF:  cpu time      0.0112: real time      0.0124
     LOOP+:  cpu time      0.0112: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.08586430 E(eV): -.32016559E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      610  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.58165   -12.38933   -12.11841     1.56498    -0.74273     0.07030
  in kB     -25.05419   -24.67123   -24.13174     3.11639    -1.47903     0.14000
  external pressure =      -24.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.62 kB
  Total+kin.   -25.054     -24.671     -24.132       3.116      -1.479       0.140
  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)
 -----------------------------------------------------------------------------------
      2.13881      0.26277      6.57199         0.008417      0.021107      0.002726
     -3.98085      2.49241      9.43274        -0.140511     -0.035871     -0.085262
      1.37530     -1.89018      4.84016        -0.034480      0.017565     -0.000620
      0.35225     -1.79818      5.22805        -0.007316      0.011140      0.001730
      1.37080     -2.27880      3.82088        -0.014142      0.005225     -0.000547
      1.98238     -2.52259      5.49428        -0.012603     -0.001718     -0.002175
     -1.05509      5.10503      4.80611        -0.005883      0.000265     -0.001769
     -4.20238     -3.38316      7.77952         0.003192      0.002676     -0.000213
     -3.33128     -0.87438      7.87091        -0.001176      0.009135      0.007645
     -1.71517      0.08458      9.78800         0.016938     -0.008882     -0.000866
     -1.73968      1.33053      2.43431         0.011524     -0.003877     -0.000595
     -1.69247      1.09492      7.33384         0.011321     -0.001205      0.006077
     -1.06908      1.92043      4.89630        -0.009229      0.009136      0.001248
     -0.77916      3.52851      6.97099        -0.008313      0.005774      0.001970
     -0.73465     -1.35905      7.76418        -0.002735     -0.013374     -0.009744
     -0.52678     -1.05802     11.92142         0.001827     -0.005687      0.011793
     -4.73412      1.68088      9.71708        -0.036484     -0.125200      0.063406
      0.75299     -3.49659      7.72028         0.035134      0.006721     -0.004353
      0.85057      5.56268      6.64811         0.006411     -0.010186     -0.010637
      0.77165      1.09937      3.13172         0.005355      0.002532      0.020757
      0.86732     -1.86020      9.83747        -0.013969      0.000909      0.001721
      0.88075      1.43781      6.63887         0.004820      0.014817     -0.014026
      1.51512     -4.92591      9.81287         0.014809     -0.002402     -0.001530
      1.92610     -1.12043      7.56016        -0.002732      0.021755      0.011337
      1.99165     -0.53963      4.84475         0.013875     -0.003764      0.002362
     -2.09225      1.03365     12.23525        -0.003489     -0.004320     -0.009370
     -5.84794     -1.33114      7.23113         0.006256      0.002990     -0.007216
     -1.72344      5.99875      7.13345         0.014083      0.016141      0.000360
      3.40006      1.21024      3.46071         0.004982      0.021163      0.004697
      3.70914      0.90176      6.58659         0.008039      0.005843      0.000447
      4.54933      3.38630      6.99167         0.015674     -0.001367      0.002558
     -4.60074     -1.84268      8.13973         0.002971      0.005031      0.000009
     -1.86194     -0.26908      8.19621         0.011748     -0.008354     -0.000256
     -1.85892     -0.31735     11.36168         0.009120     -0.012531     -0.003198
     -0.65552      5.02894      6.36942         0.000464      0.006848     -0.004899
     -0.61809      1.97172      6.46830        -0.001159      0.012575     -0.000640
     -0.57875      1.97577      3.35109         0.007412      0.005579      0.008377
      0.73006     -1.94179      8.22830         0.005794      0.007707      0.000249
      0.75527     -1.94417     11.44297         0.004400     -0.000109      0.004907
      0.91196     -4.99524      8.31512         0.024066      0.010051     -0.004856
      2.11458      0.26473      3.34949         0.022427      0.017104      0.011079
      4.94892      1.88168      6.46245         0.023161     -0.000940     -0.002679
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16603758 eV

  ML energy  without entropy=     -320.16603758  ML energy(sigma->0) =     -320.16603758

      MLFF:  cpu time      0.0164: real time      0.0167
     LOOP+:  cpu time      0.0164: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.08779055 E(eV): -.32016604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      611  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.58512   -12.39714   -12.12169     1.56426    -0.74266     0.07119
  in kB     -25.06110   -24.68679   -24.13828     3.11495    -1.47887     0.14176
  external pressure =      -24.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.63 kB
  Total+kin.   -25.061     -24.687     -24.138       3.115      -1.479       0.142
  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)
 -----------------------------------------------------------------------------------
      2.13884      0.26285      6.57200         0.008389      0.021008      0.002644
     -3.98200      2.49211      9.43204        -0.140208     -0.035807     -0.085126
      1.37502     -1.89004      4.84016        -0.034544      0.017493     -0.000649
      0.35202     -1.79782      5.22811        -0.007346      0.011114      0.001679
      1.37034     -2.27863      3.82086        -0.014104      0.005194     -0.000549
      1.98197     -2.52264      5.49420        -0.012638     -0.001712     -0.002145
     -1.05513      5.10503      4.80610        -0.005899      0.000338     -0.001752
     -4.20236     -3.38314      7.77952         0.003208      0.002703     -0.000138
     -3.33129     -0.87433      7.87095        -0.001174      0.009153      0.007640
     -1.71507      0.08452      9.78799         0.016887     -0.008804     -0.000854
     -1.73961      1.33051      2.43431         0.011523     -0.003831     -0.000643
     -1.69240      1.09491      7.33388         0.011324     -0.001173      0.006086
     -1.06914      1.92048      4.89631        -0.009204      0.009063      0.001238
     -0.77921      3.52854      6.97100        -0.008295      0.005753      0.001937
     -0.73467     -1.35913      7.76412        -0.002742     -0.013323     -0.009689
     -0.52677     -1.05805     11.92150         0.001841     -0.005646      0.011746
     -4.73435      1.68011      9.71747        -0.035781     -0.124951      0.063527
      0.75321     -3.49655      7.72025         0.034994      0.006708     -0.004359
      0.85060      5.56261      6.64805         0.006415     -0.010189     -0.010631
      0.77169      1.09939      3.13185         0.005341      0.002534      0.020681
      0.86724     -1.86019      9.83748        -0.013923      0.000885      0.001713
      0.88078      1.43790      6.63878         0.004843      0.014799     -0.014009
      1.51521     -4.92592      9.81286         0.014750     -0.002376     -0.001559
      1.92609     -1.12029      7.56023        -0.002741      0.021699      0.011300
      1.99174     -0.53965      4.84477         0.013686     -0.003821      0.002349
     -2.09227      1.03362     12.23519        -0.003536     -0.004307     -0.009365
     -5.84791     -1.33112      7.23109         0.006254      0.003003     -0.007205
     -1.72335      5.99885      7.13345         0.014042      0.016052      0.000394
      3.40009      1.21037      3.46074         0.004936      0.021055      0.004734
      3.70919      0.90179      6.58659         0.008024      0.005808      0.000393
      4.54943      3.38629      6.99169         0.015650     -0.001360      0.002549
     -4.60073     -1.84267      8.13973         0.002967      0.005089      0.000053
     -1.86189     -0.26911      8.19621         0.011721     -0.008277     -0.000223
     -1.85889     -0.31740     11.36167         0.009096     -0.012491     -0.003195
     -0.65551      5.02897      6.36940         0.000474      0.006833     -0.004886
     -0.61810      1.97177      6.46830        -0.001110      0.012535     -0.000659
     -0.57872      1.97579      3.35112         0.007408      0.005589      0.008350
      0.73008     -1.94177      8.22831         0.005757      0.007693      0.000244
      0.75528     -1.94417     11.44299         0.004414     -0.000097      0.004890
      0.91204     -4.99520      8.31511         0.023907      0.010018     -0.004871
      2.11466      0.26480      3.34953         0.022295      0.016981      0.011083
      4.94900      1.88167      6.46244         0.023100     -0.000933     -0.002724
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16648405 eV

  ML energy  without entropy=     -320.16648405  ML energy(sigma->0) =     -320.16648405

      MLFF:  cpu time      0.0187: real time      0.0189
     LOOP+:  cpu time      0.0187: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.08971598 E(eV): -.32016648E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      612  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.58860   -12.40494   -12.12496     1.56351    -0.74257     0.07207
  in kB     -25.06804   -24.70232   -24.14478     3.11347    -1.47869     0.14351
  external pressure =      -24.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.64 kB
  Total+kin.   -25.068     -24.702     -24.145       3.114      -1.479       0.144
  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)
 -----------------------------------------------------------------------------------
      2.13887      0.26292      6.57201         0.008361      0.020909      0.002563
     -3.98315      2.49182      9.43134        -0.139905     -0.035745     -0.084991
      1.37474     -1.88990      4.84015        -0.034607      0.017421     -0.000679
      0.35178     -1.79745      5.22817        -0.007377      0.011087      0.001628
      1.36988     -2.27846      3.82084        -0.014066      0.005160     -0.000552
      1.98156     -2.52270      5.49413        -0.012673     -0.001705     -0.002114
     -1.05517      5.10503      4.80609        -0.005915      0.000411     -0.001736
     -4.20234     -3.38312      7.77952         0.003223      0.002729     -0.000063
     -3.33130     -0.87427      7.87100        -0.001172      0.009170      0.007636
     -1.71496      0.08447      9.78799         0.016836     -0.008727     -0.000841
     -1.73954      1.33048      2.43430         0.011523     -0.003785     -0.000689
     -1.69233      1.09490      7.33391         0.011326     -0.001141      0.006095
     -1.06920      1.92054      4.89632        -0.009179      0.008990      0.001229
     -0.77926      3.52858      6.97101        -0.008277      0.005733      0.001904
     -0.73468     -1.35921      7.76406        -0.002748     -0.013272     -0.009634
     -0.52676     -1.05809     11.92157         0.001855     -0.005605      0.011699
     -4.73457      1.67935      9.71786        -0.035081     -0.124702      0.063648
      0.75342     -3.49651      7.72022         0.034854      0.006693     -0.004364
      0.85064      5.56255      6.64798         0.006419     -0.010191     -0.010625
      0.77172      1.09940      3.13198         0.005327      0.002536      0.020604
      0.86715     -1.86019      9.83749        -0.013876      0.000861      0.001704
      0.88081      1.43799      6.63870         0.004865      0.014781     -0.013992
      1.51531     -4.92594      9.81285         0.014692     -0.002350     -0.001587
      1.92607     -1.12016      7.56029        -0.002750      0.021643      0.011264
      1.99182     -0.53967      4.84478         0.013498     -0.003877      0.002336
     -2.09229      1.03360     12.23513        -0.003584     -0.004293     -0.009359
     -5.84787     -1.33110      7.23104         0.006253      0.003015     -0.007194
     -1.72327      5.99895      7.13346         0.014001      0.015964      0.000428
      3.40012      1.21050      3.46076         0.004891      0.020948      0.004771
      3.70924      0.90183      6.58659         0.008009      0.005774      0.000340
      4.54953      3.38628      6.99170         0.015626     -0.001353      0.002541
     -4.60072     -1.84265      8.13973         0.002963      0.005146      0.000097
     -1.86185     -0.26914      8.19621         0.011694     -0.008200     -0.000191
     -1.85886     -0.31744     11.36165         0.009071     -0.012450     -0.003192
     -0.65551      5.02899      6.36939         0.000483      0.006820     -0.004872
     -0.61810      1.97181      6.46830        -0.001062      0.012495     -0.000678
     -0.57870      1.97581      3.35115         0.007405      0.005599      0.008323
      0.73010     -1.94174      8.22831         0.005719      0.007678      0.000240
      0.75530     -1.94417     11.44300         0.004428     -0.000085      0.004872
      0.91213     -4.99517      8.31509         0.023749      0.009985     -0.004885
      2.11473      0.26486      3.34957         0.022164      0.016859      0.011087
      4.94909      1.88167      6.46243         0.023039     -0.000926     -0.002768
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16692927 eV

  ML energy  without entropy=     -320.16692927  ML energy(sigma->0) =     -320.16692927

      MLFF:  cpu time      0.0155: real time      0.0215
     LOOP+:  cpu time      0.0155: real time      0.0215

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.09164059 E(eV): -.32016693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      613  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.59210   -12.41276   -12.12821     1.56277    -0.74248     0.07295
  in kB     -25.07501   -24.71789   -24.15126     3.11198    -1.47852     0.14526
  external pressure =      -24.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.65 kB
  Total+kin.   -25.075     -24.718     -24.151       3.112      -1.479       0.145
  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)
 -----------------------------------------------------------------------------------
      2.13891      0.26300      6.57202         0.008334      0.020811      0.002482
     -3.98430      2.49153      9.43064        -0.139602     -0.035685     -0.084857
      1.37446     -1.88975      4.84015        -0.034669      0.017350     -0.000707
      0.35154     -1.79709      5.22823        -0.007407      0.011061      0.001578
      1.36941     -2.27829      3.82083        -0.014028      0.005129     -0.000553
      1.98115     -2.52276      5.49406        -0.012707     -0.001699     -0.002084
     -1.05520      5.10503      4.80608        -0.005931      0.000483     -0.001719
     -4.20232     -3.38311      7.77952         0.003238      0.002756      0.000011
     -3.33131     -0.87422      7.87105        -0.001170      0.009186      0.007631
     -1.71486      0.08441      9.78798         0.016785     -0.008650     -0.000829
     -1.73946      1.33046      2.43430         0.011521     -0.003740     -0.000736
     -1.69226      1.09489      7.33395         0.011328     -0.001110      0.006103
     -1.06925      1.92059      4.89633        -0.009154      0.008917      0.001219
     -0.77931      3.52861      6.97102        -0.008259      0.005712      0.001871
     -0.73470     -1.35929      7.76400        -0.002754     -0.013221     -0.009580
     -0.52675     -1.05812     11.92164         0.001868     -0.005564      0.011652
     -4.73480      1.67858      9.71824        -0.034384     -0.124452      0.063768
      0.75364     -3.49647      7.72020         0.034713      0.006679     -0.004369
      0.85068      5.56249      6.64792         0.006422     -0.010194     -0.010619
      0.77175      1.09942      3.13210         0.005313      0.002538      0.020526
      0.86707     -1.86018      9.83750        -0.013830      0.000837      0.001696
      0.88084      1.43808      6.63861         0.004887      0.014763     -0.013975
      1.51540     -4.92595      9.81284         0.014634     -0.002324     -0.001615
      1.92605     -1.12002      7.56036        -0.002759      0.021587      0.011228
      1.99191     -0.53969      4.84480         0.013311     -0.003931      0.002322
     -2.09231      1.03357     12.23507        -0.003631     -0.004279     -0.009353
     -5.84783     -1.33108      7.23100         0.006251      0.003027     -0.007183
     -1.72318      5.99905      7.13346         0.013960      0.015876      0.000461
      3.40015      1.21063      3.46079         0.004846      0.020840      0.004808
      3.70929      0.90186      6.58660         0.007994      0.005739      0.000288
      4.54962      3.38627      6.99172         0.015601     -0.001346      0.002532
     -4.60071     -1.84263      8.13973         0.002960      0.005203      0.000140
     -1.86181     -0.26917      8.19621         0.011667     -0.008124     -0.000159
     -1.85883     -0.31748     11.36164         0.009047     -0.012410     -0.003189
     -0.65551      5.02902      6.36937         0.000492      0.006805     -0.004859
     -0.61811      1.97185      6.46830        -0.001014      0.012455     -0.000697
     -0.57867      1.97583      3.35118         0.007400      0.005608      0.008295
      0.73012     -1.94171      8.22831         0.005681      0.007664      0.000236
      0.75532     -1.94417     11.44302         0.004442     -0.000073      0.004855
      0.91221     -4.99513      8.31507         0.023591      0.009952     -0.004899
      2.11481      0.26492      3.34961         0.022033      0.016739      0.011090
      4.94917      1.88167      6.46242         0.022978     -0.000919     -0.002812
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16737324 eV

  ML energy  without entropy=     -320.16737324  ML energy(sigma->0) =     -320.16737324

      MLFF:  cpu time      0.0150: real time      0.0152
     LOOP+:  cpu time      0.0150: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.09356439 E(eV): -.32016737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      614  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.59562   -12.42059   -12.13145     1.56200    -0.74239     0.07382
  in kB     -25.08201   -24.73348   -24.15770     3.11046    -1.47834     0.14700
  external pressure =      -24.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.66 kB
  Total+kin.   -25.082     -24.733     -24.158       3.111      -1.478       0.147
  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)
 -----------------------------------------------------------------------------------
      2.13894      0.26308      6.57203         0.008307      0.020713      0.002403
     -3.98545      2.49123      9.42995        -0.139300     -0.035628     -0.084725
      1.37417     -1.88961      4.84014        -0.034729      0.017279     -0.000736
      0.35130     -1.79673      5.22828        -0.007437      0.011035      0.001527
      1.36895     -2.27812      3.82081        -0.013990      0.005099     -0.000553
      1.98073     -2.52281      5.49399        -0.012740     -0.001692     -0.002054
     -1.05524      5.10503      4.80607        -0.005946      0.000555     -0.001703
     -4.20230     -3.38309      7.77951         0.003253      0.002782      0.000085
     -3.33131     -0.87416      7.87109        -0.001168      0.009203      0.007625
     -1.71476      0.08436      9.78798         0.016733     -0.008573     -0.000817
     -1.73939      1.33044      2.43430         0.011519     -0.003694     -0.000782
     -1.69219      1.09489      7.33399         0.011330     -0.001078      0.006112
     -1.06931      1.92065      4.89633        -0.009129      0.008845      0.001209
     -0.77936      3.52865      6.97103        -0.008241      0.005692      0.001837
     -0.73472     -1.35938      7.76394        -0.002760     -0.013170     -0.009526
     -0.52674     -1.05816     11.92171         0.001882     -0.005523      0.011605
     -4.73502      1.67781      9.71864        -0.033689     -0.124201      0.063888
      0.75385     -3.49643      7.72017         0.034572      0.006665     -0.004374
      0.85072      5.56243      6.64785         0.006426     -0.010196     -0.010612
      0.77178      1.09943      3.13223         0.005299      0.002540      0.020448
      0.86698     -1.86018      9.83751        -0.013783      0.000813      0.001688
      0.88087      1.43817      6.63852         0.004909      0.014745     -0.013957
      1.51549     -4.92597      9.81283         0.014577     -0.002297     -0.001642
      1.92604     -1.11989      7.56043        -0.002769      0.021531      0.011192
      1.99199     -0.53972      4.84481         0.013125     -0.003985      0.002309
     -2.09234      1.03355     12.23502        -0.003677     -0.004265     -0.009347
     -5.84779     -1.33106      7.23096         0.006249      0.003039     -0.007172
     -1.72309      5.99915      7.13346         0.013920      0.015789      0.000495
      3.40018      1.21076      3.46082         0.004802      0.020733      0.004846
      3.70934      0.90190      6.58660         0.007979      0.005704      0.000236
      4.54972      3.38627      6.99173         0.015576     -0.001339      0.002524
     -4.60070     -1.84261      8.13973         0.002956      0.005259      0.000183
     -1.86177     -0.26920      8.19621         0.011640     -0.008048     -0.000127
     -1.85879     -0.31753     11.36163         0.009022     -0.012369     -0.003186
     -0.65551      5.02904      6.36935         0.000502      0.006790     -0.004846
     -0.61811      1.97190      6.46830        -0.000966      0.012415     -0.000716
     -0.57864      1.97585      3.35121         0.007396      0.005618      0.008268
      0.73014     -1.94169      8.22831         0.005644      0.007649      0.000233
      0.75533     -1.94417     11.44304         0.004456     -0.000061      0.004838
      0.91230     -4.99510      8.31506         0.023434      0.009919     -0.004912
      2.11489      0.26497      3.34965         0.021902      0.016620      0.011092
      4.94925      1.88166      6.46241         0.022916     -0.000911     -0.002856
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16781597 eV

  ML energy  without entropy=     -320.16781597  ML energy(sigma->0) =     -320.16781597

      MLFF:  cpu time      0.0126: real time      0.0237
     LOOP+:  cpu time      0.0126: real time      0.0236

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.09548738 E(eV): -.32016782E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      615  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.59915   -12.42842   -12.13467     1.56123    -0.74229     0.07469
  in kB     -25.08904   -24.74907   -24.16412     3.10892    -1.47815     0.14874
  external pressure =      -24.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.67 kB
  Total+kin.   -25.089     -24.749     -24.164       3.109      -1.478       0.149
  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)
 -----------------------------------------------------------------------------------
      2.13897      0.26315      6.57204         0.008280      0.020616      0.002325
     -3.98659      2.49094      9.42925        -0.138998     -0.035573     -0.084593
      1.37389     -1.88947      4.84014        -0.034789      0.017210     -0.000763
      0.35106     -1.79636      5.22834        -0.007466      0.011009      0.001478
      1.36849     -2.27795      3.82079        -0.013953      0.005069     -0.000554
      1.98032     -2.52287      5.49392        -0.012773     -0.001685     -0.002024
     -1.05528      5.10504      4.80606        -0.005961      0.000627     -0.001687
     -4.20228     -3.38307      7.77951         0.003267      0.002807      0.000158
     -3.33132     -0.87410      7.87114        -0.001165      0.009218      0.007620
     -1.71465      0.08430      9.78797         0.016682     -0.008497     -0.000805
     -1.73932      1.33041      2.43429         0.011517     -0.003649     -0.000827
     -1.69212      1.09488      7.33403         0.011331     -0.001048      0.006120
     -1.06937      1.92071      4.89634        -0.009105      0.008772      0.001199
     -0.77941      3.52868      6.97105        -0.008223      0.005671      0.001804
     -0.73473     -1.35946      7.76388        -0.002766     -0.013119     -0.009471
     -0.52673     -1.05819     11.92178         0.001895     -0.005482      0.011559
     -4.73523      1.67704      9.71903        -0.032998     -0.123950      0.064007
      0.75407     -3.49639      7.72014         0.034430      0.006650     -0.004378
      0.85076      5.56236      6.64779         0.006429     -0.010199     -0.010606
      0.77182      1.09945      3.13236         0.005285      0.002542      0.020370
      0.86689     -1.86017      9.83752        -0.013736      0.000789      0.001680
      0.88090      1.43826      6.63844         0.004931      0.014727     -0.013940
      1.51558     -4.92598      9.81282         0.014520     -0.002270     -0.001670
      1.92602     -1.11976      7.56050        -0.002778      0.021474      0.011157
      1.99208     -0.53974      4.84483         0.012941     -0.004038      0.002296
     -2.09236      1.03352     12.23496        -0.003724     -0.004252     -0.009340
     -5.84775     -1.33104      7.23091         0.006247      0.003052     -0.007160
     -1.72301      5.99925      7.13346         0.013880      0.015703      0.000527
      3.40021      1.21089      3.46085         0.004757      0.020626      0.004884
      3.70938      0.90193      6.58660         0.007965      0.005669      0.000184
      4.54982      3.38626      6.99175         0.015550     -0.001332      0.002515
     -4.60069     -1.84260      8.13973         0.002952      0.005315      0.000225
     -1.86173     -0.26923      8.19621         0.011613     -0.007973     -0.000095
     -1.85876     -0.31757     11.36162         0.008997     -0.012329     -0.003183
     -0.65551      5.02906      6.36933         0.000511      0.006775     -0.004834
     -0.61811      1.97194      6.46829        -0.000918      0.012375     -0.000735
     -0.57862      1.97587      3.35124         0.007391      0.005627      0.008240
      0.73016     -1.94166      8.22831         0.005606      0.007634      0.000229
      0.75535     -1.94417     11.44306         0.004469     -0.000049      0.004821
      0.91238     -4.99506      8.31504         0.023278      0.009886     -0.004925
      2.11497      0.26503      3.34968         0.021772      0.016501      0.011094
      4.94933      1.88166      6.46241         0.022855     -0.000903     -0.002900
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16825748 eV

  ML energy  without entropy=     -320.16825748  ML energy(sigma->0) =     -320.16825748

      MLFF:  cpu time      0.0131: real time      0.0170
     LOOP+:  cpu time      0.0131: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.09740956 E(eV): -.32016826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      616  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.60269   -12.43625   -12.13788     1.56044    -0.74219     0.07557
  in kB     -25.09610   -24.76466   -24.17050     3.10736    -1.47795     0.15048
  external pressure =      -24.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.68 kB
  Total+kin.   -25.096     -24.764     -24.170       3.107      -1.478       0.151
  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)
 -----------------------------------------------------------------------------------
      2.13900      0.26323      6.57205         0.008253      0.020520      0.002247
     -3.98774      2.49065      9.42855        -0.138696     -0.035521     -0.084463
      1.37360     -1.88932      4.84013        -0.034847      0.017141     -0.000789
      0.35081     -1.79600      5.22839        -0.007495      0.010984      0.001428
      1.36803     -2.27778      3.82077        -0.013915      0.005039     -0.000555
      1.97990     -2.52292      5.49385        -0.012805     -0.001677     -0.001993
     -1.05531      5.10504      4.80605        -0.005976      0.000698     -0.001671
     -4.20226     -3.38306      7.77951         0.003281      0.002833      0.000231
     -3.33133     -0.87405      7.87119        -0.001163      0.009234      0.007613
     -1.71455      0.08425      9.78797         0.016631     -0.008422     -0.000793
     -1.73925      1.33039      2.43429         0.011515     -0.003604     -0.000872
     -1.69205      1.09487      7.33406         0.011333     -0.001017      0.006127
     -1.06942      1.92076      4.89635        -0.009080      0.008699      0.001189
     -0.77946      3.52872      6.97106        -0.008205      0.005651      0.001770
     -0.73475     -1.35954      7.76382        -0.002772     -0.013068     -0.009418
     -0.52672     -1.05823     11.92186         0.001908     -0.005441      0.011512
     -4.73544      1.67628      9.71942        -0.032310     -0.123698      0.064126
      0.75428     -3.49634      7.72012         0.034289      0.006636     -0.004383
      0.85080      5.56230      6.64772         0.006433     -0.010201     -0.010599
      0.77185      1.09946      3.13248         0.005270      0.002544      0.020291
      0.86681     -1.86017      9.83753        -0.013689      0.000766      0.001671
      0.88093      1.43835      6.63835         0.004952      0.014709     -0.013922
      1.51567     -4.92599      9.81281         0.014464     -0.002243     -0.001697
      1.92600     -1.11963      7.56057        -0.002787      0.021418      0.011121
      1.99216     -0.53977      4.84484         0.012758     -0.004089      0.002283
     -2.09238      1.03349     12.23490        -0.003770     -0.004238     -0.009333
     -5.84771     -1.33103      7.23087         0.006244      0.003063     -0.007149
     -1.72292      5.99935      7.13347         0.013839      0.015617      0.000560
      3.40024      1.21102      3.46088         0.004714      0.020520      0.004922
      3.70943      0.90197      6.58660         0.007950      0.005634      0.000133
      4.54991      3.38625      6.99176         0.015524     -0.001325      0.002507
     -4.60068     -1.84258      8.13973         0.002948      0.005370      0.000267
     -1.86169     -0.26925      8.19621         0.011586     -0.007898     -0.000064
     -1.85873     -0.31761     11.36161         0.008972     -0.012288     -0.003180
     -0.65551      5.02909      6.36932         0.000521      0.006761     -0.004822
     -0.61812      1.97199      6.46829        -0.000871      0.012335     -0.000755
     -0.57859      1.97589      3.35127         0.007386      0.005636      0.008213
      0.73018     -1.94163      8.22831         0.005569      0.007619      0.000226
      0.75536     -1.94418     11.44307         0.004482     -0.000036      0.004804
      0.91246     -4.99503      8.31502         0.023122      0.009853     -0.004937
      2.11505      0.26509      3.34972         0.021642      0.016384      0.011096
      4.94941      1.88166      6.46240         0.022794     -0.000895     -0.002944
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16869776 eV

  ML energy  without entropy=     -320.16869776  ML energy(sigma->0) =     -320.16869776

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.09933095 E(eV): -.32016870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      617  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.60625   -12.44409   -12.14107     1.55965    -0.74209     0.07643
  in kB     -25.10318   -24.78026   -24.17686     3.10577    -1.47774     0.15221
  external pressure =      -24.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.69 kB
  Total+kin.   -25.103     -24.780     -24.177       3.106      -1.478       0.152
  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)
 -----------------------------------------------------------------------------------
      2.13903      0.26331      6.57206         0.008226      0.020424      0.002171
     -3.98889      2.49036      9.42786        -0.138395     -0.035471     -0.084334
      1.37332     -1.88918      4.84013        -0.034904      0.017073     -0.000814
      0.35057     -1.79564      5.22844        -0.007524      0.010959      0.001380
      1.36757     -2.27761      3.82075        -0.013877      0.005008     -0.000556
      1.97948     -2.52298      5.49379        -0.012838     -0.001670     -0.001963
     -1.05535      5.10504      4.80604        -0.005991      0.000769     -0.001655
     -4.20224     -3.38304      7.77951         0.003295      0.002858      0.000303
     -3.33133     -0.87399      7.87124        -0.001160      0.009249      0.007607
     -1.71445      0.08420      9.78796         0.016580     -0.008347     -0.000781
     -1.73918      1.33037      2.43428         0.011511     -0.003559     -0.000917
     -1.69198      1.09487      7.33410         0.011334     -0.000987      0.006134
     -1.06948      1.92082      4.89636        -0.009055      0.008627      0.001179
     -0.77952      3.52876      6.97107        -0.008186      0.005631      0.001737
     -0.73477     -1.35962      7.76376        -0.002777     -0.013018     -0.009364
     -0.52670     -1.05826     11.92193         0.001922     -0.005400      0.011466
     -4.73565      1.67551      9.71982        -0.031624     -0.123446      0.064244
      0.75450     -3.49630      7.72009         0.034146      0.006621     -0.004386
      0.85084      5.56224      6.64766         0.006436     -0.010203     -0.010592
      0.77188      1.09948      3.13261         0.005256      0.002547      0.020212
      0.86672     -1.86016      9.83754        -0.013642      0.000742      0.001664
      0.88096      1.43844      6.63827         0.004974      0.014691     -0.013904
      1.51576     -4.92601      9.81280         0.014408     -0.002216     -0.001724
      1.92599     -1.11949      7.56064        -0.002796      0.021362      0.011085
      1.99224     -0.53979      4.84485         0.012576     -0.004140      0.002269
     -2.09240      1.03347     12.23484        -0.003816     -0.004225     -0.009326
     -5.84767     -1.33101      7.23082         0.006242      0.003075     -0.007137
     -1.72284      5.99944      7.13347         0.013799      0.015532      0.000592
      3.40027      1.21115      3.46091         0.004670      0.020414      0.004961
      3.70948      0.90200      6.58660         0.007936      0.005599      0.000082
      4.55001      3.38624      6.99178         0.015497     -0.001318      0.002498
     -4.60067     -1.84256      8.13973         0.002944      0.005425      0.000309
     -1.86165     -0.26928      8.19621         0.011560     -0.007824     -0.000033
     -1.85870     -0.31766     11.36160         0.008947     -0.012248     -0.003177
     -0.65550      5.02911      6.36930         0.000531      0.006746     -0.004810
     -0.61812      1.97203      6.46829        -0.000825      0.012295     -0.000774
     -0.57857      1.97591      3.35130         0.007381      0.005645      0.008185
      0.73020     -1.94161      8.22831         0.005531      0.007604      0.000223
      0.75538     -1.94418     11.44309         0.004495     -0.000024      0.004787
      0.91254     -4.99499      8.31500         0.022967      0.009820     -0.004949
      2.11512      0.26515      3.34976         0.021513      0.016268      0.011096
      4.94949      1.88166      6.46239         0.022733     -0.000886     -0.002987
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16913684 eV

  ML energy  without entropy=     -320.16913684  ML energy(sigma->0) =     -320.16913684

      MLFF:  cpu time      0.0097: real time      0.0165
     LOOP+:  cpu time      0.0097: real time      0.0165

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.10125155 E(eV): -.32016914E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      618  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.60982   -12.45192   -12.14424     1.55883    -0.74198     0.07730
  in kB     -25.11030   -24.79587   -24.18318     3.10415    -1.47752     0.15393
  external pressure =      -24.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.70 kB
  Total+kin.   -25.110     -24.796     -24.183       3.104      -1.478       0.154
  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)
 -----------------------------------------------------------------------------------
      2.13906      0.26338      6.57206         0.008200      0.020328      0.002096
     -3.99003      2.49006      9.42716        -0.138095     -0.035423     -0.084206
      1.37303     -1.88904      4.84012        -0.034960      0.017007     -0.000839
      0.35032     -1.79527      5.22849        -0.007552      0.010934      0.001331
      1.36711     -2.27745      3.82073        -0.013840      0.004978     -0.000557
      1.97906     -2.52304      5.49372        -0.012869     -0.001662     -0.001932
     -1.05539      5.10505      4.80603        -0.006005      0.000839     -0.001640
     -4.20222     -3.38302      7.77952         0.003309      0.002883      0.000374
     -3.33134     -0.87393      7.87128        -0.001157      0.009263      0.007600
     -1.71434      0.08414      9.78796         0.016529     -0.008273     -0.000769
     -1.73911      1.33035      2.43428         0.011508     -0.003514     -0.000961
     -1.69191      1.09486      7.33414         0.011335     -0.000957      0.006141
     -1.06954      1.92087      4.89636        -0.009031      0.008554      0.001169
     -0.77957      3.52879      6.97108        -0.008168      0.005610      0.001703
     -0.73478     -1.35970      7.76371        -0.002783     -0.012967     -0.009311
     -0.52669     -1.05830     11.92200         0.001935     -0.005359      0.011419
     -4.73585      1.67474      9.72021        -0.030942     -0.123194      0.064362
      0.75471     -3.49626      7.72006         0.034004      0.006606     -0.004390
      0.85088      5.56218      6.64759         0.006440     -0.010205     -0.010585
      0.77192      1.09949      3.13274         0.005242      0.002549      0.020132
      0.86664     -1.86016      9.83755        -0.013594      0.000719      0.001656
      0.88099      1.43853      6.63818         0.004995      0.014673     -0.013887
      1.51585     -4.92602      9.81279         0.014352     -0.002189     -0.001750
      1.92597     -1.11936      7.56071        -0.002804      0.021305      0.011050
      1.99232     -0.53982      4.84487         0.012395     -0.004190      0.002256
     -2.09243      1.03344     12.23478        -0.003862     -0.004212     -0.009319
     -5.84764     -1.33099      7.23078         0.006239      0.003087     -0.007125
     -1.72275      5.99954      7.13347         0.013759      0.015447      0.000624
      3.40030      1.21127      3.46094         0.004627      0.020308      0.005000
      3.70953      0.90204      6.58660         0.007922      0.005564      0.000031
      4.55010      3.38623      6.99180         0.015469     -0.001311      0.002489
     -4.60066     -1.84254      8.13973         0.002941      0.005479      0.000350
     -1.86161     -0.26931      8.19621         0.011533     -0.007750     -0.000002
     -1.85867     -0.31770     11.36159         0.008922     -0.012207     -0.003173
     -0.65550      5.02914      6.36928         0.000540      0.006732     -0.004798
     -0.61812      1.97207      6.46829        -0.000779      0.012255     -0.000794
     -0.57854      1.97593      3.35133         0.007375      0.005653      0.008157
      0.73022     -1.94158      8.22831         0.005494      0.007588      0.000220
      0.75539     -1.94418     11.44311         0.004508     -0.000012      0.004770
      0.91263     -4.99496      8.31499         0.022813      0.009787     -0.004960
      2.11520      0.26521      3.34980         0.021384      0.016153      0.011097
      4.94957      1.88165      6.46237         0.022671     -0.000878     -0.003030
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.16957470 eV

  ML energy  without entropy=     -320.16957470  ML energy(sigma->0) =     -320.16957470

      MLFF:  cpu time      0.0112: real time      0.0114
     LOOP+:  cpu time      0.0112: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.10317136 E(eV): -.32016957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      619  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.61341   -12.45976   -12.14740     1.55801    -0.74186     0.07817
  in kB     -25.11744   -24.81147   -24.18947     3.10251    -1.47730     0.15565
  external pressure =      -24.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.71 kB
  Total+kin.   -25.117     -24.811     -24.189       3.103      -1.477       0.156
  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)
 -----------------------------------------------------------------------------------
      2.13909      0.26346      6.57207         0.008174      0.020233      0.002021
     -3.99117      2.48977      9.42646        -0.137794     -0.035378     -0.084080
      1.37274     -1.88890      4.84011        -0.035014      0.016941     -0.000863
      0.35007     -1.79491      5.22853        -0.007580      0.010909      0.001283
      1.36665     -2.27728      3.82072        -0.013802      0.004948     -0.000558
      1.97863     -2.52309      5.49365        -0.012900     -0.001654     -0.001902
     -1.05542      5.10505      4.80602        -0.006019      0.000909     -0.001625
     -4.20220     -3.38301      7.77952         0.003322      0.002908      0.000445
     -3.33135     -0.87387      7.87133        -0.001154      0.009277      0.007593
     -1.71424      0.08409      9.78795         0.016477     -0.008200     -0.000757
     -1.73904      1.33032      2.43427         0.011504     -0.003470     -0.001005
     -1.69184      1.09485      7.33418         0.011336     -0.000927      0.006148
     -1.06959      1.92092      4.89637        -0.009006      0.008482      0.001159
     -0.77962      3.52883      6.97109        -0.008150      0.005590      0.001669
     -0.73480     -1.35978      7.76365        -0.002788     -0.012916     -0.009257
     -0.52668     -1.05833     11.92207         0.001948     -0.005318      0.011373
     -4.73605      1.67398      9.72061        -0.030263     -0.122941      0.064479
      0.75492     -3.49622      7.72003         0.033861      0.006591     -0.004393
      0.85092      5.56211      6.64753         0.006443     -0.010207     -0.010578
      0.77195      1.09951      3.13286         0.005227      0.002552      0.020051
      0.86655     -1.86015      9.83756        -0.013546      0.000696      0.001648
      0.88102      1.43862      6.63809         0.005015      0.014654     -0.013869
      1.51594     -4.92604      9.81278         0.014298     -0.002162     -0.001776
      1.92595     -1.11923      7.56078        -0.002813      0.021249      0.011015
      1.99240     -0.53984      4.84488         0.012215     -0.004239      0.002244
     -2.09245      1.03341     12.23473        -0.003907     -0.004198     -0.009311
     -5.84760     -1.33097      7.23073         0.006237      0.003099     -0.007113
     -1.72266      5.99964      7.13348         0.013720      0.015363      0.000655
      3.40033      1.21140      3.46097         0.004584      0.020202      0.005039
      3.70958      0.90207      6.58660         0.007908      0.005529     -0.000019
      4.55020      3.38622      6.99181         0.015441     -0.001304      0.002480
     -4.60065     -1.84252      8.13974         0.002937      0.005533      0.000391
     -1.86157     -0.26934      8.19621         0.011506     -0.007677      0.000028
     -1.85864     -0.31774     11.36158         0.008897     -0.012167     -0.003170
     -0.65550      5.02916      6.36927         0.000550      0.006718     -0.004786
     -0.61813      1.97212      6.46828        -0.000733      0.012215     -0.000814
     -0.57851      1.97595      3.35135         0.007369      0.005662      0.008128
      0.73024     -1.94155      8.22831         0.005457      0.007572      0.000218
      0.75541     -1.94418     11.44312         0.004520      0.000001      0.004754
      0.91271     -4.99492      8.31497         0.022659      0.009754     -0.004971
      2.11527      0.26527      3.34984         0.021256      0.016038      0.011097
      4.94965      1.88165      6.46236         0.022610     -0.000869     -0.003073
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17001138 eV

  ML energy  without entropy=     -320.17001138  ML energy(sigma->0) =     -320.17001138

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.10509038 E(eV): -.32017001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      620  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.61701   -12.46760   -12.15055     1.55718    -0.74175     0.07903
  in kB     -25.12460   -24.82708   -24.19573     3.10085    -1.47706     0.15737
  external pressure =      -24.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.72 kB
  Total+kin.   -25.124     -24.827     -24.196       3.101      -1.477       0.157
  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)
 -----------------------------------------------------------------------------------
      2.13912      0.26353      6.57208         0.008148      0.020139      0.001948
     -3.99232      2.48948      9.42577        -0.137494     -0.035334     -0.083954
      1.37246     -1.88876      4.84011        -0.035068      0.016877     -0.000886
      0.34982     -1.79455      5.22858        -0.007608      0.010885      0.001235
      1.36619     -2.27711      3.82070        -0.013764      0.004918     -0.000558
      1.97821     -2.52315      5.49359        -0.012931     -0.001646     -0.001872
     -1.05546      5.10506      4.80601        -0.006032      0.000978     -0.001609
     -4.20218     -3.38299      7.77952         0.003335      0.002933      0.000515
     -3.33136     -0.87382      7.87138        -0.001151      0.009290      0.007586
     -1.71414      0.08404      9.78795         0.016426     -0.008127     -0.000745
     -1.73897      1.33030      2.43427         0.011500     -0.003425     -0.001048
     -1.69177      1.09485      7.33422         0.011336     -0.000898      0.006154
     -1.06965      1.92098      4.89638        -0.008982      0.008409      0.001149
     -0.77967      3.52886      6.97110        -0.008132      0.005570      0.001635
     -0.73482     -1.35986      7.76359        -0.002793     -0.012866     -0.009204
     -0.52667     -1.05836     11.92214         0.001961     -0.005277      0.011327
     -4.73625      1.67321      9.72101        -0.029586     -0.122687      0.064596
      0.75513     -3.49618      7.72001         0.033718      0.006576     -0.004396
      0.85096      5.56205      6.64746         0.006446     -0.010209     -0.010570
      0.77198      1.09953      3.13299         0.005213      0.002555      0.019970
      0.86647     -1.86015      9.83757        -0.013498      0.000673      0.001640
      0.88105      1.43872      6.63801         0.005036      0.014636     -0.013851
      1.51603     -4.92605      9.81277         0.014243     -0.002134     -0.001802
      1.92594     -1.11909      7.56085        -0.002822      0.021192      0.010979
      1.99248     -0.53987      4.84490         0.012037     -0.004286      0.002231
     -2.09247      1.03339     12.23467        -0.003953     -0.004185     -0.009303
     -5.84756     -1.33095      7.23069         0.006234      0.003110     -0.007101
     -1.72258      5.99973      7.13348         0.013680      0.015279      0.000686
      3.40036      1.21153      3.46100         0.004541      0.020097      0.005079
      3.70963      0.90211      6.58661         0.007895      0.005494     -0.000069
      4.55030      3.38622      6.99183         0.015413     -0.001296      0.002471
     -4.60064     -1.84250      8.13974         0.002933      0.005587      0.000431
     -1.86153     -0.26937      8.19621         0.011479     -0.007604      0.000058
     -1.85860     -0.31779     11.36157         0.008872     -0.012126     -0.003167
     -0.65550      5.02918      6.36925         0.000559      0.006704     -0.004774
     -0.61813      1.97216      6.46828        -0.000687      0.012175     -0.000833
     -0.57849      1.97597      3.35138         0.007363      0.005670      0.008100
      0.73026     -1.94152      8.22831         0.005419      0.007557      0.000215
      0.75543     -1.94418     11.44314         0.004532      0.000013      0.004737
      0.91279     -4.99489      8.31495         0.022506      0.009721     -0.004981
      2.11535      0.26532      3.34988         0.021128      0.015925      0.011096
      4.94973      1.88165      6.46235         0.022548     -0.000860     -0.003115
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17044687 eV

  ML energy  without entropy=     -320.17044687  ML energy(sigma->0) =     -320.17044687

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.10700863 E(eV): -.32017045E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      621  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.62066   -12.47544   -12.15369     1.55633    -0.74162     0.07991
  in kB     -25.13189   -24.84269   -24.20198     3.09916    -1.47682     0.15912
  external pressure =      -24.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.73 kB
  Total+kin.   -25.132     -24.843     -24.202       3.099      -1.477       0.159
  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)
 -----------------------------------------------------------------------------------
      2.13915      0.26361      6.57209         0.008122      0.020045      0.001875
     -3.99346      2.48918      9.42507        -0.137195     -0.035294     -0.083830
      1.37217     -1.88862      4.84010        -0.035115      0.016813     -0.000912
      0.34957     -1.79419      5.22862        -0.007635      0.010861      0.001188
      1.36573     -2.27695      3.82068        -0.013727      0.004888     -0.000559
      1.97778     -2.52320      5.49353        -0.012961     -0.001638     -0.001841
     -1.05550      5.10506      4.80600        -0.006045      0.001047     -0.001595
     -4.20216     -3.38297      7.77952         0.003347      0.002957      0.000585
     -3.33136     -0.87376      7.87142        -0.001148      0.009303      0.007578
     -1.71403      0.08399      9.78794         0.016375     -0.008056     -0.000734
     -1.73890      1.33028      2.43426         0.011495     -0.003381     -0.001091
     -1.69170      1.09484      7.33425         0.011337     -0.000869      0.006160
     -1.06970      1.92103      4.89639        -0.008957      0.008337      0.001139
     -0.77972      3.52889      6.97111        -0.008113      0.005550      0.001600
     -0.73484     -1.35994      7.76353        -0.002797     -0.012815     -0.009151
     -0.52666     -1.05840     11.92221         0.001973     -0.005236      0.011281
     -4.73644      1.67245      9.72141        -0.028913     -0.122433      0.064712
      0.75534     -3.49614      7.71998         0.033575      0.006561     -0.004398
      0.85100      5.56199      6.64739         0.006449     -0.010211     -0.010563
      0.77201      1.09954      3.13311         0.005199      0.002557      0.019889
      0.86639     -1.86014      9.83758        -0.013450      0.000651      0.001633
      0.88108      1.43881      6.63792         0.005056      0.014618     -0.013833
      1.51611     -4.92606      9.81276         0.014189     -0.002106     -0.001827
      1.92592     -1.11896      7.56092        -0.002831      0.021136      0.010944
      1.99255     -0.53989      4.84491         0.011859     -0.004333      0.002218
     -2.09250      1.03336     12.23461        -0.003997     -0.004172     -0.009295
     -5.84752     -1.33093      7.23065         0.006231      0.003122     -0.007089
     -1.72249      5.99983      7.13348         0.013641      0.015196      0.000717
      3.40039      1.21165      3.46103         0.004499      0.019992      0.005119
      3.70968      0.90214      6.58661         0.007881      0.005459     -0.000118
      4.55039      3.38621      6.99184         0.015384     -0.001289      0.002462
     -4.60062     -1.84248      8.13974         0.002930      0.005640      0.000471
     -1.86149     -0.26939      8.19621         0.011453     -0.007531      0.000088
     -1.85857     -0.31783     11.36155         0.008847     -0.012086     -0.003163
     -0.65550      5.02921      6.36923         0.000568      0.006690     -0.004763
     -0.61813      1.97220      6.46828        -0.000642      0.012135     -0.000853
     -0.57846      1.97599      3.35141         0.007357      0.005678      0.008071
      0.73028     -1.94150      8.22831         0.005382      0.007540      0.000213
      0.75544     -1.94418     11.44316         0.004538      0.000025      0.004724
      0.91287     -4.99485      8.31493         0.022354      0.009689     -0.004990
      2.11543      0.26538      3.34992         0.021001      0.015813      0.011095
      4.94981      1.88164      6.46234         0.022487     -0.000851     -0.003157
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17088117 eV

  ML energy  without entropy=     -320.17088117  ML energy(sigma->0) =     -320.17088117

      MLFF:  cpu time      0.0097: real time      0.0211
     LOOP+:  cpu time      0.0097: real time      0.0211

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.10892610 E(eV): -.32017088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      622  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.62429   -12.48328   -12.15680     1.55547    -0.74150     0.08076
  in kB     -25.13911   -24.85830   -24.20818     3.09745    -1.47656     0.16083
  external pressure =      -24.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.73 kB
  Total+kin.   -25.139     -24.858     -24.208       3.098      -1.477       0.161
  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)
 -----------------------------------------------------------------------------------
      2.13918      0.26368      6.57210         0.008096      0.019952      0.001804
     -3.99460      2.48889      9.42437        -0.136896     -0.035255     -0.083707
      1.37188     -1.88848      4.84009        -0.035167      0.016750     -0.000934
      0.34932     -1.79382      5.22866        -0.007661      0.010837      0.001141
      1.36527     -2.27679      3.82066        -0.013689      0.004859     -0.000559
      1.97735     -2.52326      5.49346        -0.012991     -0.001630     -0.001811
     -1.05553      5.10507      4.80599        -0.006058      0.001115     -0.001580
     -4.20214     -3.38295      7.77952         0.003360      0.002981      0.000654
     -3.33137     -0.87370      7.87147        -0.001145      0.009316      0.007570
     -1.71393      0.08394      9.78794         0.016324     -0.007985     -0.000722
     -1.73882      1.33026      2.43425         0.011489     -0.003337     -0.001133
     -1.69163      1.09484      7.33429         0.011337     -0.000841      0.006166
     -1.06976      1.92108      4.89639        -0.008932      0.008265      0.001128
     -0.77977      3.52893      6.97112        -0.008095      0.005530      0.001566
     -0.73485     -1.36002      7.76347        -0.002802     -0.012765     -0.009099
     -0.52664     -1.05843     11.92228         0.001986     -0.005196      0.011236
     -4.73662      1.67168      9.72181        -0.028242     -0.122178      0.064827
      0.75555     -3.49610      7.71995         0.033432      0.006546     -0.004401
      0.85104      5.56192      6.64733         0.006453     -0.010213     -0.010555
      0.77205      1.09956      3.13324         0.005184      0.002560      0.019807
      0.86630     -1.86014      9.83759        -0.013402      0.000628      0.001625
      0.88111      1.43890      6.63783         0.005076      0.014599     -0.013814
      1.51620     -4.92608      9.81275         0.014135     -0.002079     -0.001853
      1.92590     -1.11883      7.56098        -0.002839      0.021079      0.010909
      1.99263     -0.53992      4.84492         0.011683     -0.004379      0.002205
     -2.09252      1.03334     12.23455        -0.004042     -0.004159     -0.009287
     -5.84748     -1.33091      7.23060         0.006228      0.003133     -0.007076
     -1.72241      5.99993      7.13349         0.013602      0.015113      0.000747
      3.40042      1.21178      3.46107         0.004456      0.019888      0.005159
      3.70973      0.90218      6.58661         0.007868      0.005424     -0.000168
      4.55049      3.38620      6.99186         0.015354     -0.001282      0.002453
     -4.60061     -1.84246      8.13974         0.002926      0.005692      0.000510
     -1.86144     -0.26942      8.19621         0.011426     -0.007459      0.000117
     -1.85854     -0.31787     11.36154         0.008822     -0.012046     -0.003159
     -0.65549      5.02923      6.36922         0.000578      0.006677     -0.004751
     -0.61814      1.97225      6.46827        -0.000597      0.012095     -0.000873
     -0.57844      1.97601      3.35144         0.007350      0.005686      0.008043
      0.73030     -1.94147      8.22831         0.005345      0.007524      0.000211
      0.75546     -1.94418     11.44317         0.004550      0.000038      0.004707
      0.91295     -4.99482      8.31492         0.022202      0.009656     -0.004999
      2.11550      0.26544      3.34996         0.020874      0.015701      0.011093
      4.94989      1.88164      6.46233         0.022425     -0.000841     -0.003199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17131431 eV

  ML energy  without entropy=     -320.17131431  ML energy(sigma->0) =     -320.17131431

      MLFF:  cpu time      0.0097: real time      0.0136
     LOOP+:  cpu time      0.0097: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.11084280 E(eV): -.32017131E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      623  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.62793   -12.49112   -12.15990     1.55459    -0.74136     0.08162
  in kB     -25.14636   -24.87392   -24.21435     3.09571    -1.47630     0.16253
  external pressure =      -24.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.74 kB
  Total+kin.   -25.146     -24.874     -24.214       3.096      -1.476       0.163
  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)
 -----------------------------------------------------------------------------------
      2.13921      0.26375      6.57210         0.008071      0.019859      0.001733
     -3.99574      2.48860      9.42368        -0.136597     -0.035219     -0.083585
      1.37159     -1.88834      4.84008        -0.035219      0.016688     -0.000956
      0.34907     -1.79346      5.22870        -0.007687      0.010813      0.001095
      1.36482     -2.27662      3.82064        -0.013651      0.004829     -0.000559
      1.97692     -2.52331      5.49340        -0.013020     -0.001621     -0.001781
     -1.05557      5.10507      4.80598        -0.006071      0.001184     -0.001565
     -4.20211     -3.38293      7.77953         0.003372      0.003005      0.000723
     -3.33138     -0.87364      7.87152        -0.001141      0.009328      0.007562
     -1.71383      0.08389      9.78793         0.016273     -0.007915     -0.000711
     -1.73875      1.33024      2.43425         0.011484     -0.003293     -0.001175
     -1.69156      1.09483      7.33433         0.011337     -0.000812      0.006171
     -1.06982      1.92113      4.89640        -0.008908      0.008193      0.001118
     -0.77982      3.52896      6.97113        -0.008077      0.005510      0.001532
     -0.73487     -1.36010      7.76342        -0.002807     -0.012714     -0.009046
     -0.52663     -1.05846     11.92235         0.001998     -0.005155      0.011190
     -4.73681      1.67092      9.72221        -0.027575     -0.121923      0.064942
      0.75576     -3.49606      7.71993         0.033288      0.006531     -0.004403
      0.85108      5.56186      6.64726         0.006456     -0.010215     -0.010547
      0.77208      1.09957      3.13336         0.005170      0.002563      0.019725
      0.86622     -1.86013      9.83760        -0.013354      0.000606      0.001618
      0.88115      1.43899      6.63775         0.005096      0.014580     -0.013796
      1.51629     -4.92609      9.81274         0.014082     -0.002051     -0.001877
      1.92588     -1.11870      7.56105        -0.002848      0.021023      0.010874
      1.99270     -0.53995      4.84494         0.011509     -0.004424      0.002193
     -2.09255      1.03331     12.23450        -0.004086     -0.004146     -0.009278
     -5.84744     -1.33089      7.23056         0.006224      0.003144     -0.007064
     -1.72232      6.00002      7.13349         0.013563      0.015031      0.000777
      3.40045      1.21190      3.46110         0.004415      0.019784      0.005200
      3.70978      0.90221      6.58660         0.007854      0.005390     -0.000216
      4.55058      3.38619      6.99187         0.015324     -0.001275      0.002444
     -4.60060     -1.84244      8.13974         0.002922      0.005744      0.000549
     -1.86140     -0.26945      8.19621         0.011400     -0.007388      0.000146
     -1.85851     -0.31792     11.36153         0.008796     -0.012006     -0.003156
     -0.65549      5.02926      6.36920         0.000587      0.006664     -0.004740
     -0.61814      1.97229      6.46827        -0.000553      0.012056     -0.000893
     -0.57841      1.97603      3.35147         0.007344      0.005694      0.008014
      0.73032     -1.94144      8.22831         0.005308      0.007508      0.000209
      0.75547     -1.94418     11.44319         0.004561      0.000050      0.004691
      0.91303     -4.99478      8.31490         0.022051      0.009623     -0.005008
      2.11558      0.26549      3.35000         0.020747      0.015591      0.011091
      4.94997      1.88164      6.46232         0.022363     -0.000832     -0.003241
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17174628 eV

  ML energy  without entropy=     -320.17174628  ML energy(sigma->0) =     -320.17174628

      MLFF:  cpu time      0.0108: real time      0.0119
     LOOP+:  cpu time      0.0108: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.11275873 E(eV): -.32017175E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      624  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.63158   -12.49896   -12.16298     1.55371    -0.74123     0.08247
  in kB     -25.15363   -24.88953   -24.22049     3.09394    -1.47603     0.16423
  external pressure =      -24.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.75 kB
  Total+kin.   -25.153     -24.889     -24.220       3.094      -1.476       0.164
  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)
 -----------------------------------------------------------------------------------
      2.13924      0.26383      6.57211         0.008046      0.019767      0.001664
     -3.99688      2.48830      9.42298        -0.136298     -0.035185     -0.083464
      1.37129     -1.88820      4.84008        -0.035270      0.016626     -0.000976
      0.34881     -1.79310      5.22874        -0.007713      0.010789      0.001048
      1.36436     -2.27646      3.82062        -0.013613      0.004800     -0.000559
      1.97649     -2.52337      5.49334        -0.013049     -0.001613     -0.001750
     -1.05561      5.10508      4.80597        -0.006083      0.001251     -0.001551
     -4.20209     -3.38292      7.77953         0.003383      0.003029      0.000791
     -3.33139     -0.87359      7.87157        -0.001138      0.009340      0.007554
     -1.71373      0.08384      9.78793         0.016222     -0.007845     -0.000700
     -1.73868      1.33022      2.43424         0.011478     -0.003250     -0.001217
     -1.69149      1.09483      7.33437         0.011337     -0.000784      0.006176
     -1.06987      1.92119      4.89641        -0.008883      0.008121      0.001107
     -0.77987      3.52900      6.97114        -0.008059      0.005490      0.001497
     -0.73489     -1.36018      7.76336        -0.002811     -0.012664     -0.008994
     -0.52662     -1.05849     11.92242         0.002010     -0.005114      0.011145
     -4.73699      1.67016      9.72262        -0.026910     -0.121667      0.065056
      0.75597     -3.49602      7.71990         0.033144      0.006515     -0.004405
      0.85112      5.56179      6.64720         0.006459     -0.010216     -0.010539
      0.77211      1.09959      3.13348         0.005155      0.002566      0.019643
      0.86613     -1.86013      9.83761        -0.013305      0.000583      0.001611
      0.88118      1.43908      6.63766         0.005115      0.014562     -0.013777
      1.51638     -4.92610      9.81273         0.014029     -0.002022     -0.001902
      1.92586     -1.11857      7.56112        -0.002856      0.020966      0.010840
      1.99278     -0.53997      4.84495         0.011335     -0.004468      0.002180
     -2.09257      1.03328     12.23444        -0.004131     -0.004134     -0.009269
     -5.84740     -1.33087      7.23051         0.006220      0.003156     -0.007052
     -1.72224      6.00012      7.13350         0.013524      0.014949      0.000807
      3.40047      1.21203      3.46113         0.004373      0.019680      0.005241
      3.70983      0.90225      6.58660         0.007841      0.005355     -0.000265
      4.55068      3.38618      6.99189         0.015294     -0.001267      0.002435
     -4.60059     -1.84242      8.13974         0.002919      0.005796      0.000587
     -1.86136     -0.26947      8.19621         0.011373     -0.007317      0.000175
     -1.85848     -0.31796     11.36152         0.008770     -0.011965     -0.003152
     -0.65549      5.02928      6.36918         0.000597      0.006650     -0.004729
     -0.61814      1.97233      6.46827        -0.000509      0.012016     -0.000913
     -0.57838      1.97605      3.35150         0.007337      0.005701      0.007984
      0.73034     -1.94142      8.22832         0.005271      0.007491      0.000207
      0.75549     -1.94418     11.44321         0.004573      0.000063      0.004675
      0.91311     -4.99475      8.31488         0.021901      0.009591     -0.005016
      2.11565      0.26555      3.35004         0.020621      0.015481      0.011089
      4.95005      1.88163      6.46231         0.022301     -0.000822     -0.003282
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17217710 eV

  ML energy  without entropy=     -320.17217710  ML energy(sigma->0) =     -320.17217710

      MLFF:  cpu time      0.0106: real time      0.0120
     LOOP+:  cpu time      0.0106: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.11467390 E(eV): -.32017218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      625  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.63525   -12.50680   -12.16605     1.55281    -0.74109     0.08332
  in kB     -25.16093   -24.90514   -24.22660     3.09215    -1.47574     0.16592
  external pressure =      -24.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.76 kB
  Total+kin.   -25.161     -24.905     -24.226       3.092      -1.476       0.166
  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)
 -----------------------------------------------------------------------------------
      2.13927      0.26390      6.57212         0.008021      0.019675      0.001595
     -3.99802      2.48801      9.42229        -0.136000     -0.035153     -0.083345
      1.37100     -1.88806      4.84007        -0.035319      0.016565     -0.000997
      0.34856     -1.79274      5.22878        -0.007739      0.010766      0.001003
      1.36390     -2.27630      3.82061        -0.013576      0.004770     -0.000558
      1.97606     -2.52342      5.49328        -0.013078     -0.001604     -0.001720
     -1.05565      5.10509      4.80596        -0.006095      0.001318     -0.001536
     -4.20207     -3.38290      7.77954         0.003395      0.003052      0.000858
     -3.33139     -0.87353      7.87161        -0.001134      0.009351      0.007545
     -1.71363      0.08379      9.78793         0.016171     -0.007776     -0.000688
     -1.73861      1.33020      2.43423         0.011471     -0.003206     -0.001258
     -1.69142      1.09482      7.33441         0.011336     -0.000756      0.006181
     -1.06993      1.92124      4.89641        -0.008859      0.008049      0.001097
     -0.77992      3.52903      6.97115        -0.008040      0.005470      0.001462
     -0.73491     -1.36026      7.76330        -0.002815     -0.012613     -0.008942
     -0.52661     -1.05853     11.92249         0.002023     -0.005073      0.011099
     -4.73716      1.66939      9.72302        -0.026249     -0.121410      0.065170
      0.75618     -3.49598      7.71987         0.033000      0.006500     -0.004406
      0.85116      5.56173      6.64713         0.006462     -0.010218     -0.010531
      0.77214      1.09961      3.13361         0.005141      0.002570      0.019560
      0.86605     -1.86013      9.83762        -0.013257      0.000561      0.001604
      0.88121      1.43917      6.63758         0.005135      0.014543     -0.013759
      1.51647     -4.92612      9.81271         0.013977     -0.001994     -0.001926
      1.92585     -1.11843      7.56119        -0.002864      0.020910      0.010805
      1.99285     -0.54000      4.84497         0.011162     -0.004511      0.002168
     -2.09260      1.03326     12.23438        -0.004174     -0.004121     -0.009260
     -5.84736     -1.33085      7.23047         0.006217      0.003167     -0.007039
     -1.72215      6.00021      7.13350         0.013485      0.014868      0.000837
      3.40050      1.21215      3.46116         0.004332      0.019576      0.005282
      3.70988      0.90228      6.58660         0.007828      0.005320     -0.000313
      4.55078      3.38618      6.99190         0.015263     -0.001260      0.002425
     -4.60058     -1.84240      8.13974         0.002915      0.005847      0.000626
     -1.86132     -0.26950      8.19621         0.011346     -0.007247      0.000204
     -1.85845     -0.31800     11.36151         0.008745     -0.011925     -0.003148
     -0.65549      5.02930      6.36916         0.000606      0.006638     -0.004718
     -0.61814      1.97238      6.46827        -0.000465      0.011976     -0.000933
     -0.57836      1.97607      3.35153         0.007329      0.005709      0.007955
      0.73036     -1.94139      8.22832         0.005234      0.007474      0.000206
      0.75551     -1.94418     11.44322         0.004584      0.000076      0.004659
      0.91319     -4.99472      8.31486         0.021751      0.009558     -0.005023
      2.11573      0.26561      3.35008         0.020496      0.015372      0.011086
      4.95013      1.88163      6.46230         0.022240     -0.000812     -0.003323
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17260677 eV

  ML energy  without entropy=     -320.17260677  ML energy(sigma->0) =     -320.17260677

      MLFF:  cpu time      0.0112: real time      0.0115
     LOOP+:  cpu time      0.0112: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.11658831 E(eV): -.32017261E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      626  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.63893   -12.51464   -12.16910     1.55190    -0.74094     0.08417
  in kB     -25.16825   -24.92076   -24.23267     3.09034    -1.47545     0.16761
  external pressure =      -24.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.77 kB
  Total+kin.   -25.168     -24.921     -24.233       3.090      -1.475       0.168
  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)
 -----------------------------------------------------------------------------------
      2.13930      0.26398      6.57212         0.007996      0.019584      0.001527
     -3.99916      2.48772      9.42159        -0.135701     -0.035124     -0.083226
      1.37071     -1.88792      4.84006        -0.035366      0.016505     -0.001017
      0.34830     -1.79238      5.22882        -0.007765      0.010743      0.000957
      1.36345     -2.27614      3.82059        -0.013538      0.004741     -0.000558
      1.97563     -2.52347      5.49322        -0.013106     -0.001595     -0.001690
     -1.05569      5.10509      4.80595        -0.006107      0.001385     -0.001522
     -4.20205     -3.38288      7.77954         0.003406      0.003075      0.000925
     -3.33140     -0.87347      7.87166        -0.001131      0.009362      0.007536
     -1.71352      0.08374      9.78792         0.016120     -0.007708     -0.000677
     -1.73854      1.33017      2.43423         0.011465     -0.003163     -0.001299
     -1.69135      1.09482      7.33445         0.011336     -0.000729      0.006186
     -1.06998      1.92129      4.89642        -0.008834      0.007977      0.001086
     -0.77997      3.52907      6.97116        -0.008022      0.005450      0.001428
     -0.73492     -1.36034      7.76325        -0.002819     -0.012563     -0.008890
     -0.52660     -1.05856     11.92256         0.002035     -0.005033      0.011054
     -4.73734      1.66863      9.72343        -0.025591     -0.121153      0.065283
      0.75639     -3.49593      7.71984         0.032856      0.006484     -0.004407
      0.85120      5.56167      6.64706         0.006464     -0.010219     -0.010523
      0.77218      1.09962      3.13373         0.005127      0.002573      0.019476
      0.86597     -1.86012      9.83763        -0.013208      0.000540      0.001597
      0.88124      1.43926      6.63749         0.005154      0.014524     -0.013740
      1.51656     -4.92613      9.81270         0.013925     -0.001966     -0.001950
      1.92583     -1.11830      7.56126        -0.002873      0.020853      0.010770
      1.99292     -0.54003      4.84498         0.010991     -0.004553      0.002155
     -2.09262      1.03323     12.23432        -0.004218     -0.004108     -0.009251
     -5.84733     -1.33083      7.23042         0.006213      0.003178     -0.007026
     -1.72207      6.00030      7.13351         0.013447      0.014787      0.000866
      3.40053      1.21228      3.46119         0.004291      0.019473      0.005323
      3.70993      0.90231      6.58660         0.007815      0.005285     -0.000360
      4.55087      3.38617      6.99192         0.015231     -0.001252      0.002416
     -4.60057     -1.84238      8.13975         0.002912      0.005898      0.000663
     -1.86128     -0.26953      8.19621         0.011320     -0.007177      0.000232
     -1.85842     -0.31805     11.36150         0.008719     -0.011885     -0.003144
     -0.65549      5.02933      6.36915         0.000615      0.006625     -0.004708
     -0.61814      1.97242      6.46826        -0.000422      0.011936     -0.000953
     -0.57833      1.97609      3.35156         0.007322      0.005716      0.007926
      0.73038     -1.94136      8.22832         0.005198      0.007457      0.000205
      0.75552     -1.94418     11.44324         0.004595      0.000088      0.004643
      0.91327     -4.99468      8.31485         0.021602      0.009525     -0.005030
      2.11580      0.26566      3.35012         0.020371      0.015265      0.011082
      4.95021      1.88163      6.46229         0.022178     -0.000801     -0.003364
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17303529 eV

  ML energy  without entropy=     -320.17303529  ML energy(sigma->0) =     -320.17303529

      MLFF:  cpu time      0.0096: real time      0.0177
     LOOP+:  cpu time      0.0096: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.11850197 E(eV): -.32017304E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      627  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.64262   -12.52248   -12.17213     1.55098    -0.74079     0.08502
  in kB     -25.17560   -24.93637   -24.23872     3.08851    -1.47515     0.16930
  external pressure =      -24.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.78 kB
  Total+kin.   -25.175     -24.936     -24.239       3.089      -1.475       0.169
  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)
 -----------------------------------------------------------------------------------
      2.13933      0.26405      6.57213         0.007971      0.019493      0.001460
     -4.00029      2.48742      9.42089        -0.135404     -0.035096     -0.083109
      1.37041     -1.88778      4.84005        -0.035413      0.016446     -0.001036
      0.34804     -1.79202      5.22885        -0.007791      0.010720      0.000913
      1.36299     -2.27598      3.82057        -0.013501      0.004712     -0.000557
      1.97519     -2.52353      5.49316        -0.013134     -0.001585     -0.001660
     -1.05572      5.10510      4.80594        -0.006119      0.001451     -0.001508
     -4.20203     -3.38286      7.77955         0.003417      0.003098      0.000991
     -3.33141     -0.87341      7.87171        -0.001127      0.009373      0.007526
     -1.71342      0.08369      9.78792         0.016069     -0.007641     -0.000666
     -1.73846      1.33015      2.43422         0.011457     -0.003120     -0.001339
     -1.69128      1.09481      7.33448         0.011335     -0.000702      0.006190
     -1.07004      1.92134      4.89643        -0.008809      0.007905      0.001075
     -0.78002      3.52910      6.97117        -0.008004      0.005430      0.001393
     -0.73494     -1.36042      7.76319        -0.002823     -0.012513     -0.008839
     -0.52658     -1.05859     11.92263         0.002047     -0.004992      0.011009
     -4.73750      1.66787      9.72383        -0.024935     -0.120895      0.065396
      0.75660     -3.49589      7.71982         0.032712      0.006468     -0.004408
      0.85124      5.56160      6.64700         0.006467     -0.010221     -0.010515
      0.77221      1.09964      3.13385         0.005112      0.002576      0.019392
      0.86588     -1.86012      9.83764        -0.013159      0.000518      0.001590
      0.88127      1.43935      6.63740         0.005173      0.014505     -0.013721
      1.51664     -4.92614      9.81269         0.013874     -0.001937     -0.001974
      1.92581     -1.11817      7.56133        -0.002881      0.020796      0.010736
      1.99299     -0.54006      4.84499         0.010821     -0.004594      0.002143
     -2.09265      1.03321     12.23426        -0.004261     -0.004096     -0.009241
     -5.84729     -1.33081      7.23038         0.006209      0.003189     -0.007013
     -1.72198      6.00040      7.13351         0.013408      0.014707      0.000895
      3.40056      1.21240      3.46123         0.004250      0.019371      0.005365
      3.70997      0.90235      6.58660         0.007802      0.005250     -0.000408
      4.55097      3.38616      6.99193         0.015200     -0.001245      0.002407
     -4.60056     -1.84236      8.13975         0.002908      0.005948      0.000700
     -1.86124     -0.26955      8.19621         0.011294     -0.007107      0.000260
     -1.85838     -0.31809     11.36149         0.008693     -0.011845     -0.003140
     -0.65548      5.02935      6.36913         0.000625      0.006612     -0.004697
     -0.61815      1.97246      6.46826        -0.000379      0.011896     -0.000973
     -0.57830      1.97611      3.35158         0.007314      0.005723      0.007896
      0.73040     -1.94134      8.22832         0.005161      0.007440      0.000204
      0.75554     -1.94417     11.44326         0.004606      0.000101      0.004627
      0.91334     -4.99465      8.31483         0.021454      0.009493     -0.005037
      2.11587      0.26572      3.35016         0.020247      0.015158      0.011078
      4.95029      1.88162      6.46228         0.022116     -0.000791     -0.003404
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17346269 eV

  ML energy  without entropy=     -320.17346269  ML energy(sigma->0) =     -320.17346269

      MLFF:  cpu time      0.0112: real time      0.0114
     LOOP+:  cpu time      0.0112: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.12041488 E(eV): -.32017346E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      628  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.64632   -12.53032   -12.17515     1.55004    -0.74063     0.08586
  in kB     -25.18298   -24.95198   -24.24473     3.08665    -1.47485     0.17098
  external pressure =      -24.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.79 kB
  Total+kin.   -25.183     -24.952     -24.245       3.087      -1.475       0.171
  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)
 -----------------------------------------------------------------------------------
      2.13936      0.26412      6.57214         0.007947      0.019403      0.001394
     -4.00143      2.48713      9.42020        -0.135106     -0.035071     -0.082992
      1.37012     -1.88764      4.84005        -0.035459      0.016387     -0.001055
      0.34779     -1.79166      5.22889        -0.007816      0.010698      0.000868
      1.36254     -2.27582      3.82055        -0.013463      0.004683     -0.000556
      1.97475     -2.52358      5.49310        -0.013161     -0.001576     -0.001630
     -1.05576      5.10511      4.80593        -0.006130      0.001517     -0.001494
     -4.20201     -3.38284      7.77955         0.003427      0.003121      0.001057
     -3.33141     -0.87335      7.87176        -0.001123      0.009383      0.007516
     -1.71332      0.08364      9.78791         0.016018     -0.007574     -0.000656
     -1.73839      1.33013      2.43421         0.011450     -0.003077     -0.001379
     -1.69121      1.09481      7.33452         0.011334     -0.000675      0.006194
     -1.07010      1.92139      4.89643        -0.008785      0.007834      0.001065
     -0.78007      3.52914      6.97118        -0.007985      0.005410      0.001358
     -0.73496     -1.36050      7.76313        -0.002826     -0.012463     -0.008787
     -0.52657     -1.05862     11.92270         0.002059     -0.004952      0.010964
     -4.73767      1.66711      9.72424        -0.024283     -0.120637      0.065507
      0.75680     -3.49585      7.71979         0.032567      0.006452     -0.004409
      0.85128      5.56154      6.64693         0.006470     -0.010222     -0.010506
      0.77224      1.09965      3.13398         0.005098      0.002580      0.019308
      0.86580     -1.86011      9.83765        -0.013110      0.000496      0.001583
      0.88131      1.43944      6.63732         0.005191      0.014486     -0.013701
      1.51673     -4.92615      9.81268         0.013822     -0.001909     -0.001998
      1.92579     -1.11804      7.56139        -0.002889      0.020740      0.010702
      1.99306     -0.54009      4.84501         0.010651     -0.004634      0.002131
     -2.09267      1.03318     12.23421        -0.004304     -0.004083     -0.009231
     -5.84725     -1.33079      7.23034         0.006205      0.003200     -0.007000
     -1.72190      6.00049      7.13352         0.013370      0.014627      0.000924
      3.40058      1.21252      3.46126         0.004209      0.019268      0.005406
      3.71002      0.90238      6.58660         0.007789      0.005216     -0.000454
      4.55106      3.38615      6.99195         0.015167     -0.001237      0.002397
     -4.60055     -1.84234      8.13975         0.002904      0.005998      0.000737
     -1.86120     -0.26958      8.19621         0.011267     -0.007038      0.000287
     -1.85835     -0.31813     11.36148         0.008667     -0.011805     -0.003136
     -0.65548      5.02937      6.36911         0.000634      0.006600     -0.004686
     -0.61815      1.97250      6.46826        -0.000337      0.011856     -0.000994
     -0.57828      1.97613      3.35161         0.007307      0.005730      0.007866
      0.73042     -1.94131      8.22832         0.005125      0.007423      0.000203
      0.75555     -1.94417     11.44327         0.004616      0.000114      0.004611
      0.91342     -4.99461      8.31481         0.021306      0.009460     -0.005043
      2.11595      0.26577      3.35020         0.020123      0.015052      0.011074
      4.95037      1.88162      6.46226         0.022054     -0.000780     -0.003444
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17388896 eV

  ML energy  without entropy=     -320.17388896  ML energy(sigma->0) =     -320.17388896

      MLFF:  cpu time      0.0097: real time      0.0240
     LOOP+:  cpu time      0.0097: real time      0.0240

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.12232705 E(eV): -.32017389E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      629  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.65003   -12.53823   -12.17821     1.54910    -0.74042     0.08671
  in kB     -25.19038   -24.96773   -24.25081     3.08476    -1.47441     0.17266
  external pressure =      -24.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.80 kB
  Total+kin.   -25.190     -24.968     -24.251       3.085      -1.474       0.173
  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)
 -----------------------------------------------------------------------------------
      2.13939      0.26420      6.57214         0.007922      0.019313      0.001329
     -4.00257      2.48684      9.41950        -0.134809     -0.035049     -0.082877
      1.36982     -1.88750      4.84004        -0.035504      0.016329     -0.001073
      0.34753     -1.79130      5.22892        -0.007841      0.010676      0.000824
      1.36209     -2.27566      3.82053        -0.013426      0.004654     -0.000555
      1.97431     -2.52363      5.49305        -0.013188     -0.001566     -0.001599
     -1.05580      5.10512      4.80592        -0.006141      0.001583     -0.001481
     -4.20199     -3.38282      7.77956         0.003437      0.003143      0.001122
     -3.33142     -0.87329      7.87180        -0.001119      0.009393      0.007506
     -1.71322      0.08359      9.78791         0.015967     -0.007508     -0.000645
     -1.73832      1.33011      2.43420         0.011442     -0.003034     -0.001419
     -1.69114      1.09480      7.33456         0.011333     -0.000648      0.006197
     -1.07015      1.92144      4.89644        -0.008760      0.007762      0.001054
     -0.78012      3.52917      6.97119        -0.007967      0.005391      0.001323
     -0.73498     -1.36058      7.76308        -0.002830     -0.012413     -0.008736
     -0.52656     -1.05865     11.92277         0.002071     -0.004911      0.010919
     -4.73783      1.66635      9.72465        -0.023633     -0.120378      0.065618
      0.75701     -3.49581      7.71976         0.032423      0.006437     -0.004409
      0.85132      5.56147      6.64687         0.006472     -0.010223     -0.010497
      0.77227      1.09967      3.13410         0.005084      0.002572      0.019233
      0.86572     -1.86011      9.83766        -0.013061      0.000475      0.001576
      0.88134      1.43954      6.63723         0.005210      0.014467     -0.013682
      1.51682     -4.92617      9.81267         0.013772     -0.001880     -0.002021
      1.92578     -1.11791      7.56146        -0.002897      0.020683      0.010667
      1.99313     -0.54011      4.84502         0.010483     -0.004674      0.002119
     -2.09270      1.03315     12.23415        -0.004347     -0.004071     -0.009221
     -5.84721     -1.33077      7.23029         0.006201      0.003211     -0.006987
     -1.72181      6.00058      7.13352         0.013332      0.014548      0.000952
      3.40061      1.21264      3.46129         0.004169      0.019166      0.005448
      3.71007      0.90241      6.58660         0.007777      0.005181     -0.000501
      4.55116      3.38614      6.99196         0.015135     -0.001230      0.002388
     -4.60054     -1.84232      8.13975         0.002901      0.006047      0.000774
     -1.86116     -0.26960      8.19621         0.011241     -0.006969      0.000314
     -1.85832     -0.31817     11.36146         0.008641     -0.011765     -0.003131
     -0.65548      5.02940      6.36910         0.000643      0.006587     -0.004676
     -0.61815      1.97255      6.46825        -0.000294      0.011816     -0.001014
     -0.57825      1.97615      3.35164         0.007299      0.005736      0.007836
      0.73043     -1.94128      8.22832         0.005088      0.007406      0.000202
      0.75557     -1.94417     11.44329         0.004626      0.000127      0.004596
      0.91350     -4.99458      8.31479         0.021158      0.009439     -0.005058
      2.11602      0.26583      3.35024         0.019999      0.014947      0.011069
      4.95045      1.88162      6.46225         0.021991     -0.000770     -0.003484
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17431412 eV

  ML energy  without entropy=     -320.17431412  ML energy(sigma->0) =     -320.17431412

      MLFF:  cpu time      0.0107: real time      0.0121
     LOOP+:  cpu time      0.0107: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.12423848 E(eV): -.32017431E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      630  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.65376   -12.54607   -12.18120     1.54814    -0.74025     0.08755
  in kB     -25.19780   -24.98335   -24.25677     3.08285    -1.47409     0.17434
  external pressure =      -24.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.81 kB
  Total+kin.   -25.198     -24.983     -24.257       3.083      -1.474       0.174
  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)
 -----------------------------------------------------------------------------------
      2.13942      0.26427      6.57215         0.007898      0.019224      0.001264
     -4.00370      2.48654      9.41880        -0.134512     -0.035028     -0.082763
      1.36952     -1.88737      4.84003        -0.035548      0.016272     -0.001091
      0.34726     -1.79094      5.22895        -0.007865      0.010654      0.000780
      1.36163     -2.27550      3.82051        -0.013389      0.004626     -0.000554
      1.97387     -2.52369      5.49299        -0.013215     -0.001557     -0.001569
     -1.05584      5.10513      4.80591        -0.006152      0.001648     -0.001467
     -4.20197     -3.38280      7.77956         0.003447      0.003166      0.001186
     -3.33143     -0.87323      7.87185        -0.001115      0.009402      0.007496
     -1.71312      0.08354      9.78790         0.015916     -0.007443     -0.000634
     -1.73825      1.33009      2.43419         0.011434     -0.002992     -0.001458
     -1.69106      1.09480      7.33460         0.011331     -0.000622      0.006201
     -1.07021      1.92149      4.89645        -0.008735      0.007690      0.001043
     -0.78017      3.52920      6.97120        -0.007949      0.005371      0.001288
     -0.73499     -1.36066      7.76302        -0.002833     -0.012363     -0.008685
     -0.52654     -1.05869     11.92284         0.002083     -0.004871      0.010874
     -4.73798      1.66559      9.72507        -0.022987     -0.120118      0.065729
      0.75722     -3.49577      7.71973         0.032278      0.006421     -0.004410
      0.85136      5.56141      6.64680         0.006475     -0.010224     -0.010489
      0.77230      1.09969      3.13422         0.005069      0.002576      0.019148
      0.86563     -1.86011      9.83767        -0.013012      0.000454      0.001569
      0.88137      1.43963      6.63714         0.005228      0.014448     -0.013663
      1.51691     -4.92618      9.81265         0.013721     -0.001851     -0.002044
      1.92576     -1.11778      7.56153        -0.002905      0.020626      0.010633
      1.99320     -0.54014      4.84503         0.010316     -0.004712      0.002107
     -2.09273      1.03313     12.23409        -0.004389     -0.004059     -0.009211
     -5.84717     -1.33075      7.23025         0.006196      0.003221     -0.006974
     -1.72173      6.00068      7.13353         0.013294      0.014469      0.000980
      3.40064      1.21277      3.46133         0.004130      0.019065      0.005490
      3.71012      0.90245      6.58659         0.007764      0.005146     -0.000547
      4.55125      3.38614      6.99198         0.015101     -0.001222      0.002378
     -4.60053     -1.84230      8.13976         0.002897      0.006096      0.000810
     -1.86112     -0.26963      8.19621         0.011214     -0.006901      0.000341
     -1.85829     -0.31822     11.36145         0.008615     -0.011725     -0.003127
     -0.65548      5.02942      6.36908         0.000653      0.006575     -0.004666
     -0.61815      1.97259      6.46825        -0.000252      0.011776     -0.001034
     -0.57823      1.97617      3.35167         0.007291      0.005742      0.007806
      0.73045     -1.94126      8.22832         0.005052      0.007389      0.000201
      0.75559     -1.94417     11.44331         0.004635      0.000140      0.004580
      0.91358     -4.99455      8.31477         0.021012      0.009406     -0.005063
      2.11609      0.26588      3.35028         0.019877      0.014843      0.011064
      4.95053      1.88162      6.46224         0.021929     -0.000759     -0.003524
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17473816 eV

  ML energy  without entropy=     -320.17473816  ML energy(sigma->0) =     -320.17473816

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.12614918 E(eV): -.32017474E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      631  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.65750   -12.55391   -12.18417     1.54717    -0.74008     0.08839
  in kB     -25.20525   -24.99896   -24.26269     3.08092    -1.47375     0.17601
  external pressure =      -24.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.82 kB
  Total+kin.   -25.205     -24.999     -24.263       3.081      -1.474       0.176
  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)
 -----------------------------------------------------------------------------------
      2.13945      0.26434      6.57215         0.007874      0.019136      0.001201
     -4.00483      2.48625      9.41811        -0.134215     -0.035009     -0.082650
      1.36923     -1.88723      4.84002        -0.035591      0.016215     -0.001108
      0.34700     -1.79058      5.22898        -0.007889      0.010632      0.000737
      1.36118     -2.27534      3.82049        -0.013352      0.004597     -0.000553
      1.97343     -2.52374      5.49294        -0.013241     -0.001547     -0.001539
     -1.05588      5.10514      4.80590        -0.006162      0.001713     -0.001454
     -4.20194     -3.38278      7.77957         0.003457      0.003188      0.001250
     -3.33143     -0.87318      7.87190        -0.001111      0.009411      0.007485
     -1.71302      0.08350      9.78790         0.015865     -0.007378     -0.000623
     -1.73818      1.33008      2.43419         0.011425     -0.002949     -0.001496
     -1.69099      1.09479      7.33464         0.011330     -0.000596      0.006204
     -1.07026      1.92154      4.89646        -0.008710      0.007619      0.001032
     -0.78022      3.52924      6.97121        -0.007931      0.005351      0.001253
     -0.73501     -1.36074      7.76297        -0.002836     -0.012313     -0.008634
     -0.52653     -1.05872     11.92291         0.002094     -0.004831      0.010830
     -4.73814      1.66483      9.72548        -0.022343     -0.119858      0.065839
      0.75742     -3.49573      7.71970         0.032134      0.006406     -0.004410
      0.85140      5.56135      6.64673         0.006477     -0.010225     -0.010480
      0.77234      1.09970      3.13434         0.005053      0.002581      0.019063
      0.86555     -1.86010      9.83768        -0.012962      0.000433      0.001563
      0.88140      1.43972      6.63706         0.005246      0.014429     -0.013643
      1.51699     -4.92619      9.81264         0.013671     -0.001822     -0.002067
      1.92574     -1.11765      7.56160        -0.002913      0.020569      0.010599
      1.99327     -0.54017      4.84505         0.010150     -0.004750      0.002095
     -2.09276      1.03310     12.23403        -0.004432     -0.004046     -0.009200
     -5.84713     -1.33073      7.23020         0.006192      0.003232     -0.006960
     -1.72165      6.00077      7.13353         0.013256      0.014390      0.001008
      3.40066      1.21289      3.46136         0.004090      0.018963      0.005533
      3.71017      0.90248      6.58659         0.007752      0.005112     -0.000593
      4.55135      3.38613      6.99200         0.015068     -0.001214      0.002369
     -4.60052     -1.84228      8.13976         0.002894      0.006144      0.000845
     -1.86108     -0.26966      8.19621         0.011188     -0.006833      0.000367
     -1.85826     -0.31826     11.36144         0.008589     -0.011685     -0.003122
     -0.65548      5.02944      6.36906         0.000662      0.006563     -0.004656
     -0.61815      1.97263      6.46825        -0.000211      0.011736     -0.001054
     -0.57820      1.97619      3.35170         0.007283      0.005748      0.007776
      0.73047     -1.94123      8.22832         0.005016      0.007371      0.000201
      0.75560     -1.94417     11.44332         0.004644      0.000152      0.004565
      0.91365     -4.99451      8.31475         0.020866      0.009373     -0.005067
      2.11616      0.26593      3.35031         0.019755      0.014739      0.011059
      4.95061      1.88161      6.46223         0.021867     -0.000747     -0.003563
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17516111 eV

  ML energy  without entropy=     -320.17516111  ML energy(sigma->0) =     -320.17516111

      MLFF:  cpu time      0.0111: real time      0.0116
     LOOP+:  cpu time      0.0111: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.12805914 E(eV): -.32017516E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      632  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.66126   -12.56175   -12.18713     1.54618    -0.73991     0.08923
  in kB     -25.21272   -25.01457   -24.26858     3.07896    -1.47340     0.17768
  external pressure =      -24.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.83 kB
  Total+kin.   -25.212     -25.014     -24.268       3.079      -1.473       0.178
  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)
 -----------------------------------------------------------------------------------
      2.13948      0.26441      6.57216         0.007850      0.019048      0.001138
     -4.00597      2.48595      9.41741        -0.133918     -0.034993     -0.082537
      1.36893     -1.88709      4.84001        -0.035634      0.016159     -0.001125
      0.34674     -1.79022      5.22900        -0.007913      0.010610      0.000694
      1.36073     -2.27519      3.82047        -0.013315      0.004569     -0.000551
      1.97299     -2.52379      5.49288        -0.013267     -0.001537     -0.001509
     -1.05592      5.10515      4.80589        -0.006172      0.001777     -0.001441
     -4.20192     -3.38276      7.77958         0.003467      0.003209      0.001313
     -3.33144     -0.87312      7.87194        -0.001106      0.009419      0.007474
     -1.71292      0.08345      9.78790         0.015814     -0.007314     -0.000613
     -1.73810      1.33006      2.43418         0.011416     -0.002907     -0.001535
     -1.69092      1.09479      7.33468         0.011328     -0.000570      0.006207
     -1.07032      1.92159      4.89646        -0.008686      0.007548      0.001021
     -0.78027      3.52927      6.97121        -0.007912      0.005332      0.001217
     -0.73503     -1.36082      7.76291        -0.002839     -0.012264     -0.008584
     -0.52652     -1.05875     11.92298         0.002106     -0.004790      0.010785
     -4.73828      1.66407      9.72589        -0.021703     -0.119596      0.065948
      0.75763     -3.49569      7.71968         0.031989      0.006390     -0.004410
      0.85145      5.56128      6.64667         0.006480     -0.010226     -0.010470
      0.77237      1.09972      3.13446         0.005038      0.002586      0.018977
      0.86547     -1.86010      9.83769        -0.012913      0.000412      0.001556
      0.88144      1.43981      6.63697         0.005263      0.014410     -0.013623
      1.51708     -4.92620      9.81263         0.013621     -0.001793     -0.002089
      1.92572     -1.11752      7.56166        -0.002921      0.020513      0.010565
      1.99333     -0.54020      4.84506         0.009985     -0.004787      0.002083
     -2.09278      1.03308     12.23397        -0.004474     -0.004034     -0.009190
     -5.84709     -1.33071      7.23016         0.006187      0.003243     -0.006947
     -1.72156      6.00086      7.13354         0.013219      0.014312      0.001036
      3.40069      1.21301      3.46140         0.004051      0.018863      0.005575
      3.71022      0.90251      6.58659         0.007740      0.005077     -0.000638
      4.55145      3.38612      6.99201         0.015034     -0.001207      0.002359
     -4.60051     -1.84226      8.13976         0.002890      0.006192      0.000880
     -1.86104     -0.26968      8.19621         0.011161     -0.006766      0.000394
     -1.85823     -0.31830     11.36143         0.008563     -0.011645     -0.003118
     -0.65547      5.02947      6.36905         0.000671      0.006551     -0.004646
     -0.61815      1.97267      6.46824        -0.000170      0.011697     -0.001075
     -0.57817      1.97621      3.35173         0.007275      0.005754      0.007745
      0.73049     -1.94120      8.22832         0.004980      0.007354      0.000201
      0.75562     -1.94417     11.44334         0.004653      0.000165      0.004550
      0.91373     -4.99448      8.31474         0.020721      0.009340     -0.005070
      2.11624      0.26599      3.35035         0.019633      0.014636      0.011053
      4.95069      1.88161      6.46221         0.021805     -0.000736     -0.003602
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17558295 eV

  ML energy  without entropy=     -320.17558295  ML energy(sigma->0) =     -320.17558295

      MLFF:  cpu time      0.0112: real time      0.0114
     LOOP+:  cpu time      0.0112: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.12996838 E(eV): -.32017558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      633  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.66502   -12.56959   -12.19007     1.54519    -0.73973     0.09007
  in kB     -25.22021   -25.03018   -24.27444     3.07698    -1.47305     0.17935
  external pressure =      -24.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.84 kB
  Total+kin.   -25.220     -25.030     -24.274       3.077      -1.473       0.179
  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)
 -----------------------------------------------------------------------------------
      2.13951      0.26449      6.57216         0.007827      0.018960      0.001076
     -4.00710      2.48566      9.41671        -0.133622     -0.034979     -0.082426
      1.36863     -1.88695      4.84000        -0.035675      0.016104     -0.001141
      0.34647     -1.78986      5.22903        -0.007936      0.010589      0.000651
      1.36028     -2.27503      3.82046        -0.013278      0.004541     -0.000550
      1.97254     -2.52385      5.49283        -0.013292     -0.001527     -0.001478
     -1.05596      5.10516      4.80588        -0.006182      0.001841     -0.001428
     -4.20190     -3.38274      7.77958         0.003476      0.003231      0.001376
     -3.33145     -0.87306      7.87199        -0.001102      0.009428      0.007463
     -1.71282      0.08340      9.78789         0.015764     -0.007251     -0.000603
     -1.73803      1.33004      2.43417         0.011407     -0.002865     -0.001573
     -1.69085      1.09478      7.33472         0.011326     -0.000544      0.006209
     -1.07037      1.92164      4.89647        -0.008661      0.007477      0.001010
     -0.78032      3.52931      6.97122        -0.007894      0.005312      0.001182
     -0.73505     -1.36089      7.76286        -0.002841     -0.012214     -0.008534
     -0.52650     -1.05878     11.92305         0.002118     -0.004750      0.010741
     -4.73843      1.66331      9.72631        -0.021065     -0.119335      0.066056
      0.75783     -3.49565      7.71965         0.031844      0.006375     -0.004410
      0.85149      5.56122      6.64660         0.006482     -0.010227     -0.010461
      0.77240      1.09974      3.13459         0.005023      0.002590      0.018891
      0.86539     -1.86010      9.83770        -0.012863      0.000391      0.001550
      0.88147      1.43990      6.63689         0.005281      0.014391     -0.013603
      1.51717     -4.92621      9.81262         0.013572     -0.001764     -0.002112
      1.92570     -1.11739      7.56173        -0.002929      0.020456      0.010532
      1.99340     -0.54023      4.84507         0.009821     -0.004824      0.002071
     -2.09281      1.03305     12.23391        -0.004515     -0.004022     -0.009179
     -5.84705     -1.33069      7.23012         0.006183      0.003253     -0.006933
     -1.72148      6.00095      7.13355         0.013181      0.014235      0.001063
      3.40072      1.21313      3.46143         0.004012      0.018762      0.005618
      3.71027      0.90254      6.58658         0.007727      0.005043     -0.000683
      4.55154      3.38611      6.99203         0.015000     -0.001199      0.002350
     -4.60050     -1.84223      8.13976         0.002887      0.006240      0.000915
     -1.86100     -0.26970      8.19622         0.011135     -0.006699      0.000419
     -1.85820     -0.31834     11.36142         0.008537     -0.011605     -0.003113
     -0.65547      5.02949      6.36903         0.000680      0.006539     -0.004636
     -0.61815      1.97272      6.46824        -0.000129      0.011657     -0.001095
     -0.57815      1.97623      3.35175         0.007266      0.005760      0.007715
      0.73051     -1.94118      8.22832         0.004944      0.007336      0.000201
      0.75564     -1.94417     11.44336         0.004662      0.000178      0.004535
      0.91380     -4.99444      8.31472         0.020577      0.009307     -0.005073
      2.11631      0.26604      3.35039         0.019513      0.014534      0.011047
      4.95076      1.88161      6.46220         0.021743     -0.000724     -0.003641
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17600371 eV

  ML energy  without entropy=     -320.17600371  ML energy(sigma->0) =     -320.17600371

      MLFF:  cpu time      0.0096: real time      0.0179
     LOOP+:  cpu time      0.0096: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.13187690 E(eV): -.32017600E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      634  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.66879   -12.57742   -12.19300     1.54418    -0.73955     0.09090
  in kB     -25.22773   -25.04578   -24.28026     3.07497    -1.47269     0.18102
  external pressure =      -24.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.85 kB
  Total+kin.   -25.227     -25.046     -24.280       3.075      -1.473       0.181
  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)
 -----------------------------------------------------------------------------------
      2.13954      0.26456      6.57217         0.007803      0.018873      0.001015
     -4.00823      2.48536      9.41602        -0.133326     -0.034966     -0.082316
      1.36833     -1.88682      4.83999        -0.035715      0.016049     -0.001156
      0.34621     -1.78950      5.22906        -0.007959      0.010568      0.000609
      1.35983     -2.27488      3.82044        -0.013241      0.004512     -0.000548
      1.97209     -2.52390      5.49278        -0.013317     -0.001517     -0.001448
     -1.05599      5.10517      4.80587        -0.006191      0.001904     -0.001415
     -4.20188     -3.38272      7.77959         0.003485      0.003252      0.001438
     -3.33146     -0.87300      7.87204        -0.001097      0.009435      0.007451
     -1.71272      0.08336      9.78789         0.015713     -0.007188     -0.000592
     -1.73796      1.33002      2.43416         0.011397     -0.002823     -0.001610
     -1.69078      1.09478      7.33476         0.011324     -0.000519      0.006212
     -1.07043      1.92168      4.89647        -0.008636      0.007406      0.000999
     -0.78037      3.52934      6.97123        -0.007876      0.005293      0.001147
     -0.73507     -1.36097      7.76280        -0.002844     -0.012164     -0.008484
     -0.52649     -1.05881     11.92312         0.002129     -0.004710      0.010697
     -4.73857      1.66255      9.72672        -0.020431     -0.119072      0.066164
      0.75803     -3.49561      7.71962         0.031699      0.006359     -0.004409
      0.85153      5.56115      6.64654         0.006484     -0.010228     -0.010452
      0.77243      1.09975      3.13471         0.005008      0.002595      0.018804
      0.86531     -1.86010      9.83771        -0.012813      0.000371      0.001543
      0.88150      1.43999      6.63680         0.005298      0.014372     -0.013583
      1.51725     -4.92623      9.81260         0.013523     -0.001735     -0.002134
      1.92568     -1.11726      7.56180        -0.002937      0.020399      0.010498
      1.99346     -0.54026      4.84509         0.009658     -0.004859      0.002059
     -2.09284      1.03303     12.23386        -0.004557     -0.004010     -0.009168
     -5.84701     -1.33067      7.23007         0.006178      0.003264     -0.006919
     -1.72139      6.00104      7.13355         0.013144      0.014157      0.001090
      3.40074      1.21325      3.46147         0.003973      0.018662      0.005661
      3.71032      0.90258      6.58658         0.007715      0.005008     -0.000728
      4.55164      3.38611      6.99204         0.014965     -0.001191      0.002340
     -4.60049     -1.84221      8.13977         0.002884      0.006287      0.000949
     -1.86096     -0.26973      8.19622         0.011109     -0.006633      0.000445
     -1.85817     -0.31838     11.36141         0.008511     -0.011566     -0.003108
     -0.65547      5.02952      6.36901         0.000689      0.006528     -0.004626
     -0.61815      1.97276      6.46823        -0.000088      0.011617     -0.001115
     -0.57812      1.97625      3.35178         0.007258      0.005765      0.007684
      0.73053     -1.94115      8.22832         0.004908      0.007319      0.000201
      0.75565     -1.94417     11.44337         0.004670      0.000192      0.004520
      0.91388     -4.99441      8.31470         0.020433      0.009274     -0.005076
      2.11638      0.26609      3.35043         0.019392      0.014433      0.011040
      4.95084      1.88161      6.46219         0.021680     -0.000713     -0.003680
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17642338 eV

  ML energy  without entropy=     -320.17642338  ML energy(sigma->0) =     -320.17642338

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.13378469 E(eV): -.32017642E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      635  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.67258   -12.58526   -12.19591     1.54316    -0.73936     0.09174
  in kB     -25.23527   -25.06139   -24.28606     3.07294    -1.47231     0.18268
  external pressure =      -24.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.86 kB
  Total+kin.   -25.235     -25.061     -24.286       3.073      -1.472       0.183
  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)
 -----------------------------------------------------------------------------------
      2.13957      0.26463      6.57217         0.007780      0.018786      0.000955
     -4.00936      2.48507      9.41532        -0.133030     -0.034956     -0.082207
      1.36803     -1.88668      4.83998        -0.035755      0.015995     -0.001171
      0.34594     -1.78915      5.22908        -0.007982      0.010547      0.000567
      1.35938     -2.27472      3.82042        -0.013204      0.004484     -0.000547
      1.97164     -2.52395      5.49273        -0.013342     -0.001506     -0.001418
     -1.05603      5.10518      4.80586        -0.006200      0.001967     -0.001402
     -4.20186     -3.38270      7.77960         0.003493      0.003273      0.001500
     -3.33146     -0.87294      7.87209        -0.001093      0.009443      0.007440
     -1.71262      0.08331      9.78788         0.015662     -0.007125     -0.000582
     -1.73789      1.33000      2.43415         0.011387     -0.002782     -0.001648
     -1.69071      1.09478      7.33480         0.011321     -0.000494      0.006214
     -1.07048      1.92173      4.89648        -0.008611      0.007335      0.000988
     -0.78042      3.52937      6.97124        -0.007858      0.005274      0.001111
     -0.73508     -1.36105      7.76275        -0.002846     -0.012115     -0.008434
     -0.52648     -1.05884     11.92319         0.002140     -0.004670      0.010653
     -4.73871      1.66179      9.72714        -0.019800     -0.118809      0.066270
      0.75823     -3.49557      7.71959         0.031555      0.006343     -0.004408
      0.85157      5.56109      6.64647         0.006486     -0.010229     -0.010442
      0.77246      1.09977      3.13483         0.004993      0.002599      0.018717
      0.86522     -1.86009      9.83772        -0.012763      0.000351      0.001537
      0.88154      1.44008      6.63671         0.005315      0.014352     -0.013563
      1.51734     -4.92624      9.81259         0.013474     -0.001706     -0.002155
      1.92567     -1.11713      7.56186        -0.002944      0.020343      0.010464
      1.99352     -0.54029      4.84510         0.009496     -0.004894      0.002048
     -2.09287      1.03300     12.23380        -0.004598     -0.003997     -0.009156
     -5.84697     -1.33065      7.23003         0.006173      0.003274     -0.006905
     -1.72131      6.00113      7.13356         0.013107      0.014081      0.001117
      3.40077      1.21337      3.46150         0.003935      0.018562      0.005704
      3.71037      0.90261      6.58658         0.007703      0.004974     -0.000772
      4.55173      3.38610      6.99205         0.014930     -0.001183      0.002330
     -4.60048     -1.84219      8.13977         0.002880      0.006333      0.000983
     -1.86092     -0.26975      8.19622         0.011082     -0.006567      0.000470
     -1.85814     -0.31843     11.36140         0.008484     -0.011526     -0.003103
     -0.65547      5.02954      6.36900         0.000699      0.006516     -0.004616
     -0.61815      1.97280      6.46823        -0.000048      0.011577     -0.001136
     -0.57809      1.97627      3.35181         0.007249      0.005771      0.007653
      0.73054     -1.94112      8.22832         0.004872      0.007301      0.000201
      0.75567     -1.94417     11.44339         0.004679      0.000205      0.004505
      0.91395     -4.99438      8.31468         0.020290      0.009241     -0.005078
      2.11645      0.26615      3.35047         0.019272      0.014333      0.011033
      4.95092      1.88160      6.46218         0.021618     -0.000701     -0.003718
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17684198 eV

  ML energy  without entropy=     -320.17684198  ML energy(sigma->0) =     -320.17684198

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.13569177 E(eV): -.32017684E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      636  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.67638   -12.59310   -12.19880     1.54213    -0.73917     0.09257
  in kB     -25.24283   -25.07700   -24.29182     3.07089    -1.47193     0.18434
  external pressure =      -24.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.87 kB
  Total+kin.   -25.243     -25.077     -24.292       3.071      -1.472       0.184
  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)
 -----------------------------------------------------------------------------------
      2.13960      0.26470      6.57217         0.007756      0.018700      0.000895
     -4.01049      2.48477      9.41462        -0.132734     -0.034948     -0.082099
      1.36773     -1.88655      4.83997        -0.035793      0.015942     -0.001186
      0.34567     -1.78879      5.22910        -0.008005      0.010526      0.000526
      1.35893     -2.27457      3.82040        -0.013168      0.004457     -0.000545
      1.97119     -2.52400      5.49268        -0.013367     -0.001496     -0.001388
     -1.05607      5.10519      4.80585        -0.006209      0.002029     -0.001389
     -4.20183     -3.38268      7.77961         0.003502      0.003294      0.001561
     -3.33147     -0.87288      7.87213        -0.001088      0.009450      0.007427
     -1.71252      0.08326      9.78788         0.015611     -0.007064     -0.000572
     -1.73782      1.32998      2.43414         0.011376     -0.002740     -0.001684
     -1.69063      1.09477      7.33484         0.011319     -0.000469      0.006216
     -1.07054      1.92178      4.89649        -0.008586      0.007264      0.000976
     -0.78047      3.52941      6.97125        -0.007840      0.005254      0.001076
     -0.73510     -1.36113      7.76269        -0.002849     -0.012065     -0.008384
     -0.52646     -1.05887     11.92325         0.002152     -0.004630      0.010609
     -4.73884      1.66104      9.72756        -0.019171     -0.118545      0.066377
      0.75844     -3.49553      7.71957         0.031410      0.006327     -0.004407
      0.85161      5.56102      6.64640         0.006489     -0.010229     -0.010432
      0.77250      1.09978      3.13495         0.004979      0.002603      0.018630
      0.86514     -1.86009      9.83773        -0.012713      0.000330      0.001531
      0.88157      1.44018      6.63663         0.005332      0.014333     -0.013542
      1.51743     -4.92625      9.81258         0.013426     -0.001676     -0.002176
      1.92565     -1.11700      7.56193        -0.002952      0.020286      0.010431
      1.99359     -0.54032      4.84511         0.009335     -0.004928      0.002036
     -2.09290      1.03297     12.23374        -0.004638     -0.003985     -0.009145
     -5.84693     -1.33063      7.22998         0.006168      0.003285     -0.006891
     -1.72123      6.00122      7.13357         0.013070      0.014005      0.001144
      3.40079      1.21349      3.46154         0.003896      0.018463      0.005747
      3.71042      0.90264      6.58657         0.007691      0.004940     -0.000816
      4.55183      3.38609      6.99207         0.014894     -0.001175      0.002320
     -4.60047     -1.84217      8.13977         0.002877      0.006379      0.001017
     -1.86088     -0.26978      8.19622         0.011056     -0.006502      0.000495
     -1.85810     -0.31847     11.36139         0.008458     -0.011486     -0.003098
     -0.65546      5.02956      6.36898         0.000708      0.006505     -0.004607
     -0.61816      1.97284      6.46823        -0.000008      0.011538     -0.001156
     -0.57807      1.97629      3.35184         0.007239      0.005776      0.007622
      0.73056     -1.94110      8.22832         0.004836      0.007284      0.000201
      0.75569     -1.94417     11.44341         0.004686      0.000218      0.004491
      0.91403     -4.99434      8.31466         0.020148      0.009209     -0.005080
      2.11652      0.26620      3.35051         0.019152      0.014234      0.011026
      4.95100      1.88160      6.46216         0.021556     -0.000689     -0.003756
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17725950 eV

  ML energy  without entropy=     -320.17725950  ML energy(sigma->0) =     -320.17725950

      MLFF:  cpu time      0.0100: real time      0.0205
     LOOP+:  cpu time      0.0100: real time      0.0205

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.13759814 E(eV): -.32017726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      637  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.68019   -12.60094   -12.20168     1.54109    -0.73897     0.09340
  in kB     -25.25042   -25.09261   -24.29756     3.06881    -1.47154     0.18599
  external pressure =      -24.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.88 kB
  Total+kin.   -25.250     -25.092     -24.297       3.069      -1.472       0.186
  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)
 -----------------------------------------------------------------------------------
      2.13962      0.26477      6.57218         0.007733      0.018614      0.000837
     -4.01162      2.48448      9.41393        -0.132438     -0.034943     -0.081992
      1.36742     -1.88641      4.83996        -0.035831      0.015888     -0.001199
      0.34540     -1.78843      5.22912        -0.008027      0.010505      0.000484
      1.35848     -2.27442      3.82038        -0.013131      0.004429     -0.000543
      1.97074     -2.52405      5.49263        -0.013391     -0.001485     -0.001358
     -1.05611      5.10520      4.80585        -0.006218      0.002091     -0.001377
     -4.20181     -3.38266      7.77962         0.003510      0.003315      0.001622
     -3.33148     -0.87282      7.87218        -0.001084      0.009456      0.007415
     -1.71242      0.08322      9.78788         0.015560     -0.007002     -0.000562
     -1.73774      1.32996      2.43413         0.011365     -0.002699     -0.001721
     -1.69056      1.09477      7.33488         0.011316     -0.000444      0.006217
     -1.07059      1.92183      4.89649        -0.008561      0.007193      0.000965
     -0.78052      3.52944      6.97125        -0.007821      0.005235      0.001040
     -0.73512     -1.36120      7.76264        -0.002851     -0.012016     -0.008335
     -0.52645     -1.05890     11.92332         0.002163     -0.004590      0.010565
     -4.73897      1.66028      9.72798        -0.018546     -0.118281      0.066482
      0.75864     -3.49549      7.71954         0.031265      0.006310     -0.004406
      0.85165      5.56096      6.64634         0.006491     -0.010230     -0.010422
      0.77253      1.09980      3.13506         0.004965      0.002608      0.018543
      0.86506     -1.86009      9.83774        -0.012663      0.000311      0.001525
      0.88160      1.44027      6.63654         0.005349      0.014313     -0.013522
      1.51751     -4.92626      9.81256         0.013378     -0.001647     -0.002197
      1.92563     -1.11687      7.56200        -0.002959      0.020230      0.010397
      1.99365     -0.54035      4.84513         0.009175     -0.004961      0.002024
     -2.09292      1.03295     12.23368        -0.004679     -0.003974     -0.009133
     -5.84690     -1.33061      7.22994         0.006162      0.003295     -0.006877
     -1.72114      6.00131      7.13357         0.013033      0.013929      0.001171
      3.40082      1.21360      3.46157         0.003858      0.018364      0.005790
      3.71047      0.90267      6.58657         0.007679      0.004906     -0.000859
      4.55192      3.38608      6.99208         0.014859     -0.001168      0.002310
     -4.60046     -1.84214      8.13978         0.002873      0.006424      0.001050
     -1.86084     -0.26980      8.19622         0.011030     -0.006437      0.000519
     -1.85807     -0.31851     11.36137         0.008432     -0.011447     -0.003093
     -0.65546      5.02959      6.36896         0.000717      0.006493     -0.004597
     -0.61816      1.97289      6.46822         0.000031      0.011498     -0.001177
     -0.57804      1.97631      3.35187         0.007230      0.005781      0.007591
      0.73058     -1.94107      8.22833         0.004801      0.007266      0.000202
      0.75570     -1.94417     11.44342         0.004694      0.000231      0.004476
      0.91410     -4.99431      8.31465         0.020006      0.009177     -0.005082
      2.11659      0.26625      3.35055         0.019032      0.014135      0.011019
      4.95108      1.88160      6.46215         0.021493     -0.000677     -0.003793
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17767597 eV

  ML energy  without entropy=     -320.17767597  ML energy(sigma->0) =     -320.17767597

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.13950380 E(eV): -.32017768E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      638  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.68401   -12.60878   -12.20454     1.54003    -0.73877     0.09423
  in kB     -25.25803   -25.10823   -24.30326     3.06671    -1.47113     0.18765
  external pressure =      -24.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.89 kB
  Total+kin.   -25.258     -25.108     -24.303       3.067      -1.471       0.188
  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)
 -----------------------------------------------------------------------------------
      2.13965      0.26484      6.57218         0.007710      0.018529      0.000779
     -4.01274      2.48418      9.41323        -0.132142     -0.034939     -0.081886
      1.36712     -1.88627      4.83995        -0.035868      0.015834     -0.001213
      0.34513     -1.78807      5.22914        -0.008049      0.010485      0.000444
      1.35803     -2.27426      3.82036        -0.013095      0.004401     -0.000541
      1.97029     -2.52410      5.49258        -0.013414     -0.001475     -0.001328
     -1.05615      5.10522      4.80584        -0.006226      0.002153     -0.001364
     -4.20179     -3.38264      7.77963         0.003518      0.003336      0.001681
     -3.33148     -0.87276      7.87223        -0.001079      0.009463      0.007402
     -1.71232      0.08317      9.78787         0.015509     -0.006939     -0.000552
     -1.73767      1.32995      2.43412         0.011354     -0.002658     -0.001757
     -1.69049      1.09477      7.33492         0.011313     -0.000420      0.006218
     -1.07065      1.92187      4.89650        -0.008536      0.007123      0.000954
     -0.78057      3.52948      6.97126        -0.007803      0.005216      0.001005
     -0.73514     -1.36128      7.76259        -0.002853     -0.011966     -0.008285
     -0.52644     -1.05893     11.92339         0.002174     -0.004550      0.010521
     -4.73909      1.65952      9.72840        -0.017923     -0.118015      0.066587
      0.75884     -3.49545      7.71951         0.031120      0.006294     -0.004404
      0.85169      5.56089      6.64627         0.006492     -0.010230     -0.010412
      0.77256      1.09982      3.13518         0.004951      0.002612      0.018455
      0.86498     -1.86009      9.83775        -0.012613      0.000291      0.001519
      0.88164      1.44036      6.63645         0.005365      0.014294     -0.013501
      1.51760     -4.92627      9.81255         0.013331     -0.001617     -0.002218
      1.92561     -1.11674      7.56206        -0.002966      0.020173      0.010364
      1.99371     -0.54038      4.84514         0.009017     -0.004994      0.002013
     -2.09295      1.03292     12.23362        -0.004719     -0.003962     -0.009121
     -5.84686     -1.33059      7.22990         0.006157      0.003305     -0.006863
     -1.72106      6.00140      7.13358         0.012996      0.013853      0.001197
      3.40084      1.21372      3.46161         0.003820      0.018265      0.005834
      3.71051      0.90270      6.58656         0.007667      0.004871     -0.000902
      4.55202      3.38607      6.99210         0.014822     -0.001160      0.002301
     -4.60045     -1.84212      8.13978         0.002870      0.006470      0.001083
     -1.86080     -0.26983      8.19622         0.011003     -0.006372      0.000544
     -1.85804     -0.31855     11.36136         0.008405     -0.011407     -0.003088
     -0.65546      5.02961      6.36895         0.000726      0.006482     -0.004588
     -0.61816      1.97293      6.46822         0.000071      0.011458     -0.001197
     -0.57802      1.97634      3.35189         0.007221      0.005786      0.007560
      0.73060     -1.94104      8.22833         0.004765      0.007248      0.000202
      0.75572     -1.94417     11.44344         0.004702      0.000244      0.004462
      0.91417     -4.99428      8.31463         0.019865      0.009145     -0.005083
      2.11666      0.26630      3.35059         0.018913      0.014038      0.011011
      4.95116      1.88159      6.46214         0.021431     -0.000664     -0.003830
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17809138 eV

  ML energy  without entropy=     -320.17809138  ML energy(sigma->0) =     -320.17809138

      MLFF:  cpu time      0.0099: real time      0.0217
     LOOP+:  cpu time      0.0099: real time      0.0217

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.14140876 E(eV): -.32017809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      639  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.68784   -12.61663   -12.20739     1.53897    -0.73856     0.09506
  in kB     -25.26565   -25.12386   -24.30893     3.06459    -1.47072     0.18930
  external pressure =      -24.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.90 kB
  Total+kin.   -25.265     -25.124     -24.309       3.065      -1.471       0.189
  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)
 -----------------------------------------------------------------------------------
      2.13968      0.26491      6.57218         0.007687      0.018445      0.000722
     -4.01387      2.48388      9.41253        -0.131847     -0.034937     -0.081781
      1.36682     -1.88614      4.83994        -0.035904      0.015780     -0.001226
      0.34486     -1.78771      5.22916        -0.008070      0.010465      0.000403
      1.35759     -2.27411      3.82034        -0.013058      0.004374     -0.000539
      1.96984     -2.52415      5.49254        -0.013438     -0.001464     -0.001298
     -1.05619      5.10523      4.80583        -0.006234      0.002214     -0.001352
     -4.20177     -3.38262      7.77964         0.003525      0.003356      0.001741
     -3.33149     -0.87270      7.87228        -0.001074      0.009469      0.007389
     -1.71222      0.08313      9.78787         0.015457     -0.006877     -0.000542
     -1.73760      1.32993      2.43411         0.011343     -0.002617     -0.001793
     -1.69042      1.09476      7.33495         0.011310     -0.000396      0.006220
     -1.07070      1.92192      4.89651        -0.008511      0.007052      0.000943
     -0.78062      3.52951      6.97127        -0.007785      0.005196      0.000969
     -0.73516     -1.36136      7.76253        -0.002855     -0.011917     -0.008237
     -0.52642     -1.05896     11.92346         0.002184     -0.004510      0.010478
     -4.73922      1.65877      9.72883        -0.017304     -0.117749      0.066691
      0.75904     -3.49541      7.71948         0.030976      0.006277     -0.004402
      0.85173      5.56083      6.64620         0.006494     -0.010230     -0.010402
      0.77259      1.09983      3.13530         0.004937      0.002616      0.018367
      0.86490     -1.86008      9.83776        -0.012563      0.000271      0.001513
      0.88167      1.44045      6.63637         0.005381      0.014274     -0.013480
      1.51768     -4.92628      9.81253         0.013283     -0.001588     -0.002238
      1.92559     -1.11661      7.56213        -0.002974      0.020117      0.010330
      1.99377     -0.54042      4.84515         0.008859     -0.005025      0.002001
     -2.09298      1.03290     12.23357        -0.004759     -0.003950     -0.009109
     -5.84682     -1.33057      7.22985         0.006151      0.003316     -0.006849
     -1.72098      6.00149      7.13359         0.012960      0.013778      0.001223
      3.40087      1.21384      3.46165         0.003783      0.018167      0.005877
      3.71056      0.90274      6.58656         0.007656      0.004837     -0.000945
      4.55211      3.38607      6.99211         0.014786     -0.001152      0.002291
     -4.60044     -1.84210      8.13978         0.002867      0.006514      0.001115
     -1.86076     -0.26985      8.19623         0.010977     -0.006308      0.000568
     -1.85801     -0.31859     11.36135         0.008379     -0.011368     -0.003082
     -0.65546      5.02963      6.36893         0.000735      0.006471     -0.004579
     -0.61816      1.97297      6.46821         0.000109      0.011419     -0.001217
     -0.57799      1.97636      3.35192         0.007211      0.005791      0.007528
      0.73061     -1.94102      8.22833         0.004730      0.007230      0.000203
      0.75574     -1.94417     11.44346         0.004709      0.000258      0.004447
      0.91425     -4.99424      8.31461         0.019725      0.009113     -0.005085
      2.11673      0.26636      3.35063         0.018795      0.013941      0.011002
      4.95124      1.88159      6.46212         0.021368     -0.000652     -0.003867
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17850573 eV

  ML energy  without entropy=     -320.17850573  ML energy(sigma->0) =     -320.17850573

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.14331302 E(eV): -.32017851E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      640  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.69168   -12.62448   -12.21022     1.53789    -0.73835     0.09589
  in kB     -25.27330   -25.13950   -24.31457     3.06245    -1.47030     0.19095
  external pressure =      -24.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.91 kB
  Total+kin.   -25.273     -25.139     -24.314       3.063      -1.470       0.191
  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)
 -----------------------------------------------------------------------------------
      2.13971      0.26498      6.57219         0.007664      0.018360      0.000665
     -4.01499      2.48359      9.41184        -0.131552     -0.034937     -0.081677
      1.36651     -1.88600      4.83993        -0.035939      0.015725     -0.001238
      0.34458     -1.78736      5.22917        -0.008092      0.010445      0.000363
      1.35714     -2.27396      3.82033        -0.013022      0.004346     -0.000537
      1.96938     -2.52420      5.49249        -0.013460     -0.001454     -0.001268
     -1.05623      5.10524      4.80582        -0.006242      0.002275     -0.001340
     -4.20175     -3.38260      7.77965         0.003533      0.003376      0.001800
     -3.33150     -0.87264      7.87232        -0.001069      0.009474      0.007376
     -1.71212      0.08308      9.78787         0.015405     -0.006813     -0.000532
     -1.73753      1.32991      2.43410         0.011331     -0.002576     -0.001828
     -1.69035      1.09476      7.33499         0.011307     -0.000372      0.006220
     -1.07076      1.92197      4.89651        -0.008485      0.006982      0.000931
     -0.78067      3.52954      6.97127        -0.007767      0.005177      0.000934
     -0.73517     -1.36143      7.76248        -0.002857     -0.011868     -0.008188
     -0.52641     -1.05899     11.92352         0.002195     -0.004470      0.010434
     -4.73933      1.65801      9.72925        -0.016688     -0.117482      0.066794
      0.75924     -3.49537      7.71945         0.030831      0.006260     -0.004400
      0.85178      5.56076      6.64614         0.006496     -0.010231     -0.010392
      0.77262      1.09985      3.13542         0.004923      0.002620      0.018279
      0.86482     -1.86008      9.83777        -0.012513      0.000252      0.001507
      0.88170      1.44054      6.63628         0.005397      0.014255     -0.013458
      1.51777     -4.92629      9.81252         0.013237     -0.001558     -0.002258
      1.92557     -1.11648      7.56220        -0.002981      0.020060      0.010297
      1.99382     -0.54045      4.84517         0.008702     -0.005057      0.001990
     -2.09301      1.03287     12.23351        -0.004799     -0.003938     -0.009096
     -5.84678     -1.33055      7.22981         0.006146      0.003326     -0.006834
     -1.72089      6.00158      7.13359         0.012923      0.013704      0.001249
      3.40089      1.21396      3.46168         0.003745      0.018069      0.005921
      3.71061      0.90277      6.58655         0.007644      0.004803     -0.000988
      4.55221      3.38606      6.99213         0.014749     -0.001144      0.002281
     -4.60043     -1.84207      8.13979         0.002863      0.006558      0.001147
     -1.86072     -0.26987      8.19623         0.010951     -0.006245      0.000591
     -1.85798     -0.31863     11.36134         0.008352     -0.011328     -0.003077
     -0.65545      5.02966      6.36891         0.000744      0.006460     -0.004570
     -0.61816      1.97301      6.46821         0.000148      0.011379     -0.001238
     -0.57796      1.97638      3.35195         0.007201      0.005796      0.007497
      0.73063     -1.94099      8.22833         0.004695      0.007212      0.000204
      0.75576     -1.94417     11.44347         0.004716      0.000271      0.004433
      0.91432     -4.99421      8.31459         0.019585      0.009081     -0.005085
      2.11680      0.26641      3.35067         0.018677      0.013845      0.010994
      4.95131      1.88159      6.46211         0.021306     -0.000639     -0.003904
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17891905 eV

  ML energy  without entropy=     -320.17891905  ML energy(sigma->0) =     -320.17891905

      MLFF:  cpu time      0.0099: real time      0.0145
     LOOP+:  cpu time      0.0099: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.14521658 E(eV): -.32017892E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      641  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.69553   -12.63234   -12.21304     1.53680    -0.73813     0.09672
  in kB     -25.28098   -25.15515   -24.32018     3.06028    -1.46987     0.19260
  external pressure =      -24.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.92 kB
  Total+kin.   -25.281     -25.155     -24.320       3.060      -1.470       0.193
  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)
 -----------------------------------------------------------------------------------
      2.13974      0.26505      6.57219         0.007642      0.018277      0.000610
     -4.01612      2.48329      9.41114        -0.131256     -0.034939     -0.081574
      1.36621     -1.88587      4.83992        -0.035973      0.015671     -0.001250
      0.34431     -1.78700      5.22919        -0.008113      0.010425      0.000323
      1.35669     -2.27381      3.82031        -0.012986      0.004318     -0.000535
      1.96892     -2.52425      5.49244        -0.013483     -0.001443     -0.001237
     -1.05627      5.10526      4.80581        -0.006250      0.002335     -0.001328
     -4.20172     -3.38257      7.77966         0.003540      0.003396      0.001858
     -3.33150     -0.87258      7.87237        -0.001064      0.009479      0.007363
     -1.71202      0.08304      9.78786         0.015353     -0.006749     -0.000522
     -1.73745      1.32990      2.43408         0.011319     -0.002536     -0.001863
     -1.69027      1.09476      7.33503         0.011303     -0.000349      0.006221
     -1.07081      1.92201      4.89652        -0.008460      0.006912      0.000920
     -0.78072      3.52958      6.97128        -0.007749      0.005158      0.000898
     -0.73519     -1.36151      7.76243        -0.002858     -0.011819     -0.008139
     -0.52640     -1.05902     11.92359         0.002206     -0.004431      0.010391
     -4.73945      1.65726      9.72968        -0.016074     -0.117215      0.066896
      0.75944     -3.49533      7.71943         0.030686      0.006244     -0.004398
      0.85182      5.56070      6.64607         0.006498     -0.010231     -0.010381
      0.77265      1.09987      3.13554         0.004909      0.002625      0.018191
      0.86474     -1.86008      9.83778        -0.012462      0.000233      0.001501
      0.88174      1.44063      6.63619         0.005413      0.014235     -0.013437
      1.51785     -4.92630      9.81251         0.013190     -0.001528     -0.002277
      1.92555     -1.11635      7.56226        -0.002988      0.020003      0.010264
      1.99388     -0.54048      4.84518         0.008546     -0.005088      0.001979
     -2.09304      1.03285     12.23345        -0.004838     -0.003926     -0.009084
     -5.84674     -1.33053      7.22976         0.006140      0.003336     -0.006820
     -1.72081      6.00167      7.13360         0.012887      0.013630      0.001274
      3.40092      1.21407      3.46172         0.003708      0.017971      0.005965
      3.71066      0.90280      6.58654         0.007632      0.004769     -0.001030
      4.55230      3.38605      6.99214         0.014712     -0.001135      0.002271
     -4.60042     -1.84205      8.13979         0.002860      0.006602      0.001179
     -1.86068     -0.26990      8.19623         0.010925     -0.006181      0.000615
     -1.85795     -0.31868     11.36133         0.008326     -0.011289     -0.003072
     -0.65545      5.02968      6.36890         0.000753      0.006449     -0.004561
     -0.61816      1.97305      6.46821         0.000186      0.011339     -0.001258
     -0.57794      1.97640      3.35198         0.007192      0.005800      0.007465
      0.73065     -1.94097      8.22833         0.004660      0.007193      0.000205
      0.75577     -1.94417     11.44349         0.004722      0.000285      0.004419
      0.91439     -4.99418      8.31457         0.019446      0.009050     -0.005086
      2.11687      0.26646      3.35071         0.018559      0.013750      0.010985
      4.95139      1.88159      6.46209         0.021243     -0.000626     -0.003940
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17933132 eV

  ML energy  without entropy=     -320.17933132  ML energy(sigma->0) =     -320.17933132

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.14711945 E(eV): -.32017933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      642  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.69941   -12.64024   -12.21585     1.53573    -0.73793     0.09756
  in kB     -25.28870   -25.17087   -24.32577     3.05814    -1.46946     0.19427
  external pressure =      -24.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.93 kB
  Total+kin.   -25.288     -25.171     -24.326       3.058      -1.469       0.194
  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)
 -----------------------------------------------------------------------------------
      2.13977      0.26512      6.57219         0.007615      0.018199      0.000558
     -4.01724      2.48299      9.41044        -0.130961     -0.034943     -0.081471
      1.36590     -1.88574      4.83991        -0.036007      0.015616     -0.001261
      0.34403     -1.78664      5.22920        -0.008133      0.010405      0.000284
      1.35625     -2.27366      3.82029        -0.012950      0.004291     -0.000532
      1.96846     -2.52430      5.49240        -0.013505     -0.001433     -0.001207
     -1.05631      5.10527      4.80580        -0.006257      0.002395     -0.001316
     -4.20170     -3.38255      7.77967         0.003546      0.003416      0.001915
     -3.33151     -0.87252      7.87242        -0.001059      0.009484      0.007349
     -1.71192      0.08300      9.78786         0.015301     -0.006685     -0.000513
     -1.73738      1.32988      2.43407         0.011306     -0.002495     -0.001897
     -1.69020      1.09476      7.33507         0.011299     -0.000325      0.006221
     -1.07086      1.92206      4.89652        -0.008435      0.006842      0.000908
     -0.78077      3.52961      6.97129        -0.007731      0.005139      0.000862
     -0.73521     -1.36159      7.76237        -0.002860     -0.011770     -0.008091
     -0.52638     -1.05905     11.92366         0.002216     -0.004391      0.010348
     -4.73956      1.65651      9.73010        -0.015464     -0.116946      0.066997
      0.75963     -3.49529      7.71940         0.030542      0.006227     -0.004395
      0.85186      5.56063      6.64600         0.006500     -0.010231     -0.010370
      0.77269      1.09988      3.13566         0.004896      0.002629      0.018102
      0.86466     -1.86008      9.83779        -0.012412      0.000214      0.001495
      0.88177      1.44072      6.63611         0.005428      0.014215     -0.013415
      1.51794     -4.92631      9.81249         0.013144     -0.001499     -0.002297
      1.92553     -1.11622      7.56233        -0.002995      0.019947      0.010231
      1.99394     -0.54051      4.84519         0.008395     -0.005124      0.001964
     -2.09307      1.03282     12.23339        -0.004877     -0.003915     -0.009071
     -5.84670     -1.33050      7.22972         0.006134      0.003346     -0.006805
     -1.72073      6.00176      7.13361         0.012851      0.013556      0.001300
      3.40094      1.21419      3.46176         0.003672      0.017874      0.006009
      3.71071      0.90283      6.58654         0.007621      0.004735     -0.001072
      4.55240      3.38605      6.99216         0.014674     -0.001127      0.002261
     -4.60041     -1.84203      8.13980         0.002856      0.006645      0.001210
     -1.86064     -0.26992      8.19623         0.010898     -0.006119      0.000638
     -1.85792     -0.31872     11.36132         0.008299     -0.011249     -0.003066
     -0.65545      5.02970      6.36888         0.000762      0.006438     -0.004552
     -0.61815      1.97309      6.46820         0.000224      0.011300     -0.001278
     -0.57791      1.97642      3.35200         0.007182      0.005804      0.007433
      0.73067     -1.94094      8.22833         0.004625      0.007175      0.000206
      0.75579     -1.94417     11.44350         0.004729      0.000298      0.004405
      0.91446     -4.99414      8.31455         0.019307      0.009019     -0.005086
      2.11693      0.26651      3.35075         0.018442      0.013655      0.010976
      4.95147      1.88158      6.46208         0.021180     -0.000613     -0.003976
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.17974256 eV

  ML energy  without entropy=     -320.17974256  ML energy(sigma->0) =     -320.17974256

      MLFF:  cpu time      0.0111: real time      0.0119
     LOOP+:  cpu time      0.0111: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.14902163 E(eV): -.32017974E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      643  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.70328   -12.64811   -12.21863     1.53462    -0.73771     0.09838
  in kB     -25.29641   -25.18654   -24.33131     3.05593    -1.46901     0.19591
  external pressure =      -24.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.94 kB
  Total+kin.   -25.296     -25.186     -24.331       3.056      -1.469       0.196
  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)
 -----------------------------------------------------------------------------------
      2.13980      0.26519      6.57220         0.007593      0.018116      0.000503
     -4.01836      2.48269      9.40975        -0.130666     -0.034949     -0.081370
      1.36560     -1.88560      4.83990        -0.036039      0.015561     -0.001272
      0.34376     -1.78629      5.22921        -0.008154      0.010385      0.000245
      1.35580     -2.27352      3.82027        -0.012914      0.004263     -0.000530
      1.96800     -2.52435      5.49236        -0.013526     -0.001422     -0.001177
     -1.05635      5.10529      4.80579        -0.006264      0.002455     -0.001305
     -4.20168     -3.38253      7.77968         0.003553      0.003435      0.001972
     -3.33152     -0.87246      7.87247        -0.001054      0.009489      0.007335
     -1.71182      0.08295      9.78786         0.015249     -0.006620     -0.000503
     -1.73731      1.32986      2.43406         0.011294     -0.002455     -0.001931
     -1.69013      1.09475      7.33511         0.011295     -0.000302      0.006221
     -1.07092      1.92210      4.89653        -0.008409      0.006772      0.000897
     -0.78082      3.52964      6.97129        -0.007713      0.005120      0.000826
     -0.73523     -1.36166      7.76232        -0.002861     -0.011721     -0.008043
     -0.52637     -1.05907     11.92372         0.002227     -0.004351      0.010305
     -4.73966      1.65576      9.73053        -0.014857     -0.116677      0.067097
      0.75983     -3.49525      7.71937         0.030397      0.006211     -0.004392
      0.85190      5.56057      6.64594         0.006501     -0.010230     -0.010360
      0.77272      1.09990      3.13577         0.004882      0.002634      0.018013
      0.86458     -1.86008      9.83780        -0.012361      0.000195      0.001490
      0.88181      1.44081      6.63602         0.005444      0.014196     -0.013394
      1.51802     -4.92632      9.81248         0.013098     -0.001469     -0.002316
      1.92551     -1.11610      7.56239        -0.003002      0.019890      0.010198
      1.99399     -0.54054      4.84520         0.008240     -0.005154      0.001953
     -2.09310      1.03280     12.23333        -0.004916     -0.003903     -0.009058
     -5.84666     -1.33048      7.22968         0.006128      0.003356     -0.006791
     -1.72064      6.00184      7.13362         0.012815      0.013482      0.001325
      3.40096      1.21431      3.46180         0.003635      0.017777      0.006053
      3.71076      0.90286      6.58653         0.007609      0.004702     -0.001113
      4.55249      3.38604      6.99217         0.014637     -0.001119      0.002251
     -4.60040     -1.84200      8.13980         0.002853      0.006688      0.001241
     -1.86060     -0.26994      8.19623         0.010872     -0.006056      0.000661
     -1.85789     -0.31876     11.36131         0.008272     -0.011210     -0.003061
     -0.65545      5.02973      6.36886         0.000771      0.006427     -0.004543
     -0.61815      1.97314      6.46820         0.000262      0.011260     -0.001299
     -0.57788      1.97644      3.35203         0.007172      0.005808      0.007401
      0.73068     -1.94091      8.22833         0.004591      0.007157      0.000207
      0.75581     -1.94416     11.44352         0.004735      0.000312      0.004391
      0.91454     -4.99411      8.31453         0.019169      0.008987     -0.005086
      2.11700      0.26656      3.35079         0.018326      0.013561      0.010966
      4.95155      1.88158      6.46207         0.021117     -0.000600     -0.004012
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18015277 eV

  ML energy  without entropy=     -320.18015277  ML energy(sigma->0) =     -320.18015277

      MLFF:  cpu time      0.0110: real time      0.0215
     LOOP+:  cpu time      0.0110: real time      0.0215

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.15092312 E(eV): -.32018015E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      644  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.70717   -12.65598   -12.22140     1.53350    -0.73747     0.09921
  in kB     -25.30415   -25.20221   -24.33683     3.05370    -1.46855     0.19755
  external pressure =      -24.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.95 kB
  Total+kin.   -25.304     -25.202     -24.337       3.054      -1.469       0.198
  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)
 -----------------------------------------------------------------------------------
      2.13983      0.26526      6.57220         0.007571      0.018033      0.000450
     -4.01948      2.48239      9.40905        -0.130371     -0.034957     -0.081270
      1.36529     -1.88547      4.83989        -0.036071      0.015507     -0.001283
      0.34348     -1.78593      5.22923        -0.008174      0.010365      0.000206
      1.35536     -2.27337      3.82025        -0.012878      0.004236     -0.000528
      1.96754     -2.52440      5.49232        -0.013547     -0.001412     -0.001147
     -1.05639      5.10530      4.80578        -0.006271      0.002514     -0.001293
     -4.20166     -3.38251      7.77969         0.003559      0.003454      0.002029
     -3.33153     -0.87239      7.87251        -0.001049      0.009493      0.007321
     -1.71172      0.08291      9.78785         0.015197     -0.006555     -0.000493
     -1.73724      1.32985      2.43405         0.011280     -0.002415     -0.001965
     -1.69006      1.09475      7.33515         0.011291     -0.000280      0.006221
     -1.07097      1.92214      4.89654        -0.008384      0.006702      0.000885
     -0.78087      3.52967      6.97130        -0.007695      0.005101      0.000790
     -0.73525     -1.36174      7.76227        -0.002862     -0.011672     -0.007995
     -0.52635     -1.05910     11.92379         0.002237     -0.004312      0.010262
     -4.73977      1.65500      9.73096        -0.014253     -0.116407      0.067197
      0.76003     -3.49521      7.71934         0.030253      0.006194     -0.004389
      0.85194      5.56050      6.64587         0.006503     -0.010230     -0.010349
      0.77275      1.09992      3.13589         0.004868      0.002638      0.017924
      0.86450     -1.86008      9.83781        -0.012311      0.000176      0.001484
      0.88184      1.44091      6.63594         0.005459      0.014176     -0.013372
      1.51811     -4.92633      9.81246         0.013053     -0.001439     -0.002334
      1.92550     -1.11597      7.56246        -0.003009      0.019834      0.010165
      1.99405     -0.54058      4.84522         0.008087     -0.005183      0.001942
     -2.09314      1.03277     12.23327        -0.004955     -0.003892     -0.009044
     -5.84662     -1.33046      7.22963         0.006122      0.003366     -0.006776
     -1.72056      6.00193      7.13363         0.012779      0.013409      0.001350
      3.40099      1.21442      3.46183         0.003599      0.017680      0.006098
      3.71081      0.90289      6.58653         0.007598      0.004668     -0.001154
      4.55258      3.38603      6.99219         0.014598     -0.001111      0.002241
     -4.60038     -1.84198      8.13981         0.002849      0.006730      0.001271
     -1.86056     -0.26996      8.19624         0.010846     -0.005994      0.000684
     -1.85786     -0.31880     11.36130         0.008245     -0.011170     -0.003056
     -0.65544      5.02975      6.36885         0.000780      0.006417     -0.004534
     -0.61815      1.97318      6.46819         0.000299      0.011221     -0.001319
     -0.57786      1.97646      3.35206         0.007162      0.005812      0.007368
      0.73070     -1.94089      8.22833         0.004556      0.007138      0.000209
      0.75582     -1.94416     11.44354         0.004741      0.000325      0.004377
      0.91461     -4.99408      8.31452         0.019032      0.008956     -0.005085
      2.11707      0.26661      3.35083         0.018210      0.013468      0.010957
      4.95162      1.88158      6.46205         0.021055     -0.000587     -0.004047
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18056197 eV

  ML energy  without entropy=     -320.18056197  ML energy(sigma->0) =     -320.18056197

      MLFF:  cpu time      0.0155: real time      0.0157
     LOOP+:  cpu time      0.0155: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.15282392 E(eV): -.32018056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      645  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.71106   -12.66386   -12.22416     1.53237    -0.73724     0.10003
  in kB     -25.31190   -25.21790   -24.34232     3.05145    -1.46808     0.19919
  external pressure =      -24.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.96 kB
  Total+kin.   -25.312     -25.218     -24.342       3.052      -1.468       0.199
  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)
 -----------------------------------------------------------------------------------
      2.13986      0.26533      6.57220         0.007549      0.017951      0.000397
     -4.02060      2.48209      9.40835        -0.130077     -0.034967     -0.081170
      1.36498     -1.88533      4.83988        -0.036101      0.015453     -0.001293
      0.34320     -1.78557      5.22924        -0.008193      0.010346      0.000168
      1.35492     -2.27322      3.82023        -0.012842      0.004208     -0.000525
      1.96708     -2.52445      5.49227        -0.013568     -0.001402     -0.001117
     -1.05643      5.10532      4.80578        -0.006277      0.002572     -0.001282
     -4.20163     -3.38249      7.77971         0.003565      0.003473      0.002085
     -3.33153     -0.87233      7.87256        -0.001043      0.009496      0.007307
     -1.71163      0.08287      9.78785         0.015144     -0.006490     -0.000484
     -1.73716      1.32983      2.43404         0.011267     -0.002376     -0.001998
     -1.68998      1.09475      7.33519         0.011287     -0.000257      0.006220
     -1.07103      1.92219      4.89654        -0.008358      0.006632      0.000874
     -0.78092      3.52971      6.97130        -0.007677      0.005082      0.000755
     -0.73527     -1.36181      7.76222        -0.002863     -0.011623     -0.007947
     -0.52634     -1.05913     11.92386         0.002247     -0.004272      0.010219
     -4.73986      1.65425      9.73139        -0.013651     -0.116136      0.067296
      0.76022     -3.49517      7.71931         0.030109      0.006178     -0.004386
      0.85198      5.56043      6.64580         0.006504     -0.010230     -0.010338
      0.77278      1.09993      3.13601         0.004854      0.002643      0.017835
      0.86442     -1.86007      9.83782        -0.012260      0.000158      0.001479
      0.88188      1.44100      6.63585         0.005473      0.014157     -0.013349
      1.51819     -4.92634      9.81245         0.013007     -0.001409     -0.002353
      1.92548     -1.11584      7.56253        -0.003016      0.019778      0.010132
      1.99410     -0.54061      4.84523         0.007935     -0.005212      0.001931
     -2.09317      1.03275     12.23322        -0.004993     -0.003880     -0.009031
     -5.84658     -1.33044      7.22959         0.006115      0.003376     -0.006761
     -1.72048      6.00202      7.13364         0.012743      0.013336      0.001375
      3.40101      1.21454      3.46187         0.003563      0.017584      0.006142
      3.71086      0.90292      6.58652         0.007586      0.004634     -0.001194
      4.55268      3.38602      6.99220         0.014560     -0.001103      0.002231
     -4.60037     -1.84195      8.13981         0.002846      0.006772      0.001301
     -1.86052     -0.26999      8.19624         0.010819     -0.005932      0.000706
     -1.85783     -0.31884     11.36128         0.008218     -0.011131     -0.003050
     -0.65544      5.02978      6.36883         0.000789      0.006406     -0.004525
     -0.61815      1.97322      6.46819         0.000336      0.011181     -0.001339
     -0.57783      1.97648      3.35209         0.007152      0.005816      0.007336
      0.73072     -1.94086      8.22833         0.004522      0.007120      0.000210
      0.75584     -1.94416     11.44355         0.004747      0.000339      0.004363
      0.91468     -4.99404      8.31450         0.018896      0.008925     -0.005084
      2.11714      0.26666      3.35087         0.018094      0.013375      0.010947
      4.95170      1.88158      6.46204         0.020992     -0.000574     -0.004082
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18097014 eV

  ML energy  without entropy=     -320.18097014  ML energy(sigma->0) =     -320.18097014

      MLFF:  cpu time      0.0098: real time      0.0158
     LOOP+:  cpu time      0.0098: real time      0.0158

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.15472405 E(eV): -.32018097E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      646  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.71497   -12.67174   -12.22690     1.53122    -0.73700     0.10085
  in kB     -25.31968   -25.23359   -24.34778     3.04917    -1.46760     0.20083
  external pressure =      -24.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.97 kB
  Total+kin.   -25.319     -25.233     -24.348       3.049      -1.468       0.201
  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)
 -----------------------------------------------------------------------------------
      2.13989      0.26540      6.57220         0.007527      0.017869      0.000344
     -4.02172      2.48180      9.40766        -0.129782     -0.034979     -0.081071
      1.36467     -1.88520      4.83987        -0.036131      0.015399     -0.001302
      0.34292     -1.78522      5.22924        -0.008213      0.010326      0.000130
      1.35447     -2.27307      3.82022        -0.012807      0.004181     -0.000522
      1.96662     -2.52450      5.49223        -0.013589     -0.001391     -0.001087
     -1.05647      5.10533      4.80577        -0.006283      0.002631     -0.001271
     -4.20161     -3.38247      7.77972         0.003571      0.003492      0.002140
     -3.33154     -0.87227      7.87261        -0.001038      0.009500      0.007292
     -1.71153      0.08282      9.78785         0.015091     -0.006424     -0.000475
     -1.73709      1.32981      2.43402         0.011253     -0.002336     -0.002031
     -1.68991      1.09475      7.33523         0.011283     -0.000235      0.006219
     -1.07108      1.92223      4.89655        -0.008332      0.006562      0.000862
     -0.78097      3.52974      6.97131        -0.007659      0.005063      0.000719
     -0.73528     -1.36189      7.76217        -0.002864     -0.011574     -0.007899
     -0.52633     -1.05916     11.92392         0.002257     -0.004233      0.010176
     -4.73996      1.65350      9.73182        -0.013053     -0.115864      0.067394
      0.76042     -3.49513      7.71928         0.029965      0.006161     -0.004382
      0.85202      5.56037      6.64574         0.006506     -0.010230     -0.010327
      0.77281      1.09995      3.13612         0.004840      0.002648      0.017745
      0.86434     -1.86007      9.83783        -0.012209      0.000140      0.001473
      0.88191      1.44109      6.63576         0.005488      0.014137     -0.013327
      1.51828     -4.92635      9.81243         0.012963     -0.001379     -0.002371
      1.92546     -1.11571      7.56259        -0.003022      0.019721      0.010100
      1.99416     -0.54064      4.84524         0.007783     -0.005241      0.001921
     -2.09320      1.03272     12.23316        -0.005031     -0.003869     -0.009017
     -5.84654     -1.33042      7.22955         0.006109      0.003386     -0.006746
     -1.72040      6.00210      7.13364         0.012708      0.013264      0.001399
      3.40103      1.21465      3.46191         0.003527      0.017488      0.006187
      3.71091      0.90295      6.58651         0.007575      0.004601     -0.001235
      4.55277      3.38602      6.99222         0.014521     -0.001094      0.002221
     -4.60036     -1.84193      8.13981         0.002842      0.006814      0.001331
     -1.86048     -0.27001      8.19624         0.010793     -0.005870      0.000729
     -1.85780     -0.31888     11.36127         0.008191     -0.011091     -0.003045
     -0.65544      5.02980      6.36881         0.000798      0.006396     -0.004517
     -0.61815      1.97326      6.46818         0.000372      0.011142     -0.001360
     -0.57781      1.97650      3.35211         0.007142      0.005819      0.007303
      0.73073     -1.94083      8.22833         0.004488      0.007101      0.000212
      0.75586     -1.94416     11.44357         0.004753      0.000352      0.004350
      0.91475     -4.99401      8.31448         0.018760      0.008894     -0.005083
      2.11721      0.26671      3.35091         0.017979      0.013283      0.010937
      4.95178      1.88158      6.46202         0.020929     -0.000560     -0.004116
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18137731 eV

  ML energy  without entropy=     -320.18137731  ML energy(sigma->0) =     -320.18137731

      MLFF:  cpu time      0.0107: real time      0.0121
     LOOP+:  cpu time      0.0107: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.15662349 E(eV): -.32018138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      647  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.71889   -12.67962   -12.22964     1.53007    -0.73675     0.10169
  in kB     -25.32749   -25.24930   -24.35324     3.04688    -1.46712     0.20249
  external pressure =      -24.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.98 kB
  Total+kin.   -25.327     -25.249     -24.353       3.047      -1.467       0.203
  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)
 -----------------------------------------------------------------------------------
      2.13992      0.26547      6.57220         0.007506      0.017787      0.000292
     -4.02284      2.48150      9.40696        -0.129487     -0.034993     -0.080974
      1.36436     -1.88507      4.83986        -0.036160      0.015345     -0.001311
      0.34264     -1.78486      5.22925        -0.008232      0.010306      0.000092
      1.35403     -2.27293      3.82020        -0.012771      0.004153     -0.000519
      1.96615     -2.52455      5.49219        -0.013611     -0.001380     -0.001055
     -1.05651      5.10535      4.80576        -0.006289      0.002688     -0.001259
     -4.20159     -3.38244      7.77973         0.003576      0.003511      0.002195
     -3.33155     -0.87221      7.87265        -0.001033      0.009503      0.007277
     -1.71143      0.08278      9.78784         0.015038     -0.006358     -0.000465
     -1.73702      1.32980      2.43401         0.011239     -0.002297     -0.002064
     -1.68984      1.09475      7.33527         0.011278     -0.000213      0.006218
     -1.07114      1.92228      4.89655        -0.008306      0.006493      0.000850
     -0.78102      3.52977      6.97131        -0.007642      0.005044      0.000683
     -0.73530     -1.36197      7.76212        -0.002865     -0.011525     -0.007852
     -0.52631     -1.05919     11.92399         0.002267     -0.004194      0.010134
     -4.74005      1.65275      9.73225        -0.012458     -0.115592      0.067491
      0.76061     -3.49509      7.71926         0.029821      0.006145     -0.004378
      0.85207      5.56030      6.64567         0.006510     -0.010230     -0.010318
      0.77284      1.09997      3.13624         0.004826      0.002652      0.017655
      0.86426     -1.86007      9.83784        -0.012158      0.000122      0.001468
      0.88195      1.44118      6.63568         0.005502      0.014117     -0.013305
      1.51836     -4.92636      9.81242         0.012918     -0.001349     -0.002389
      1.92544     -1.11558      7.56266        -0.003029      0.019665      0.010067
      1.99421     -0.54068      4.84525         0.007632     -0.005269      0.001910
     -2.09323      1.03270     12.23310        -0.005068     -0.003858     -0.009003
     -5.84650     -1.33040      7.22950         0.006102      0.003396     -0.006731
     -1.72031      6.00219      7.13365         0.012672      0.013192      0.001424
      3.40106      1.21476      3.46195         0.003491      0.017393      0.006231
      3.71095      0.90298      6.58650         0.007563      0.004567     -0.001275
      4.55287      3.38601      6.99223         0.014482     -0.001086      0.002211
     -4.60035     -1.84191      8.13982         0.002839      0.006855      0.001360
     -1.86044     -0.27003      8.19624         0.010767     -0.005809      0.000751
     -1.85777     -0.31892     11.36126         0.008164     -0.011051     -0.003040
     -0.65543      5.02982      6.36880         0.000807      0.006386     -0.004508
     -0.61815      1.97330      6.46818         0.000408      0.011103     -0.001380
     -0.57778      1.97653      3.35214         0.007132      0.005822      0.007271
      0.73075     -1.94081      8.22833         0.004454      0.007083      0.000214
      0.75588     -1.94416     11.44358         0.004758      0.000366      0.004336
      0.91482     -4.99398      8.31446         0.018625      0.008863     -0.005081
      2.11727      0.26676      3.35096         0.017865      0.013192      0.010927
      4.95186      1.88157      6.46201         0.020866     -0.000546     -0.004151
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18178348 eV

  ML energy  without entropy=     -320.18178348  ML energy(sigma->0) =     -320.18178348

      MLFF:  cpu time      0.0106: real time      0.0122
     LOOP+:  cpu time      0.0106: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.15852226 E(eV): -.32018178E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      648  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.72282   -12.68751   -12.23235     1.52891    -0.73650     0.10251
  in kB     -25.33531   -25.26501   -24.35864     3.04455    -1.46662     0.20412
  external pressure =      -24.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -24.99 kB
  Total+kin.   -25.335     -25.265     -24.358       3.045      -1.467       0.204
  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)
 -----------------------------------------------------------------------------------
      2.13994      0.26554      6.57221         0.007484      0.017706      0.000241
     -4.02396      2.48119      9.40626        -0.129192     -0.035009     -0.080877
      1.36405     -1.88493      4.83985        -0.036188      0.015291     -0.001320
      0.34236     -1.78450      5.22926        -0.008251      0.010287      0.000054
      1.35359     -2.27278      3.82018        -0.012736      0.004126     -0.000517
      1.96568     -2.52460      5.49216        -0.013631     -0.001370     -0.001025
     -1.05655      5.10537      4.80575        -0.006295      0.002746     -0.001248
     -4.20156     -3.38242      7.77975         0.003582      0.003529      0.002249
     -3.33155     -0.87215      7.87270        -0.001027      0.009506      0.007262
     -1.71133      0.08274      9.78784         0.014985     -0.006292     -0.000456
     -1.73694      1.32978      2.43400         0.011225     -0.002257     -0.002096
     -1.68977      1.09474      7.33531         0.011273     -0.000191      0.006217
     -1.07119      1.92232      4.89656        -0.008280      0.006424      0.000839
     -0.78107      3.52981      6.97132        -0.007624      0.005026      0.000647
     -0.73532     -1.36204      7.76206        -0.002865     -0.011477     -0.007804
     -0.52630     -1.05921     11.92406         0.002277     -0.004154      0.010091
     -4.74014      1.65201      9.73269        -0.011866     -0.115319      0.067588
      0.76081     -3.49505      7.71923         0.029677      0.006128     -0.004374
      0.85211      5.56024      6.64560         0.006511     -0.010229     -0.010307
      0.77287      1.09999      3.13635         0.004812      0.002657      0.017565
      0.86418     -1.86007      9.83785        -0.012108      0.000104      0.001463
      0.88198      1.44127      6.63559         0.005517      0.014097     -0.013282
      1.51844     -4.92637      9.81240         0.012874     -0.001319     -0.002407
      1.92542     -1.11546      7.56272        -0.003036      0.019608      0.010034
      1.99426     -0.54071      4.84527         0.007482     -0.005298      0.001899
     -2.09326      1.03267     12.23304        -0.005106     -0.003846     -0.008988
     -5.84646     -1.33038      7.22946         0.006096      0.003406     -0.006715
     -1.72023      6.00228      7.13366         0.012637      0.013120      0.001448
      3.40108      1.21488      3.46199         0.003456      0.017298      0.006276
      3.71100      0.90301      6.58650         0.007552      0.004534     -0.001314
      4.55296      3.38600      6.99225         0.014443     -0.001077      0.002201
     -4.60034     -1.84188      8.13982         0.002835      0.006895      0.001389
     -1.86040     -0.27005      8.19625         0.010740     -0.005748      0.000773
     -1.85774     -0.31896     11.36125         0.008137     -0.011011     -0.003035
     -0.65543      5.02985      6.36878         0.000815      0.006376     -0.004500
     -0.61815      1.97334      6.46817         0.000444      0.011063     -0.001400
     -0.57775      1.97655      3.35217         0.007122      0.005825      0.007238
      0.73077     -1.94078      8.22833         0.004420      0.007064      0.000216
      0.75589     -1.94416     11.44360         0.004764      0.000380      0.004323
      0.91489     -4.99394      8.31444         0.018490      0.008833     -0.005079
      2.11734      0.26681      3.35100         0.017751      0.013101      0.010917
      4.95193      1.88157      6.46199         0.020803     -0.000533     -0.004185
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18218864 eV

  ML energy  without entropy=     -320.18218864  ML energy(sigma->0) =     -320.18218864

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.16042036 E(eV): -.32018219E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      649  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.72675   -12.69541   -12.23505     1.52773    -0.73625     0.10333
  in kB     -25.34314   -25.28073   -24.36401     3.04221    -1.46611     0.20576
  external pressure =      -25.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.00 kB
  Total+kin.   -25.343     -25.281     -24.364       3.042      -1.466       0.206
  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)
 -----------------------------------------------------------------------------------
      2.13997      0.26561      6.57221         0.007462      0.017626      0.000190
     -4.02507      2.48089      9.40557        -0.128898     -0.035026     -0.080781
      1.36374     -1.88480      4.83984        -0.036215      0.015238     -0.001328
      0.34208     -1.78415      5.22926        -0.008269      0.010267      0.000017
      1.35315     -2.27264      3.82016        -0.012700      0.004098     -0.000513
      1.96522     -2.52465      5.49212        -0.013650     -0.001359     -0.000995
     -1.05659      5.10538      4.80574        -0.006300      0.002803     -0.001238
     -4.20154     -3.38240      7.77976         0.003587      0.003547      0.002303
     -3.33156     -0.87209      7.87275        -0.001021      0.009508      0.007247
     -1.71123      0.08270      9.78784         0.014931     -0.006226     -0.000447
     -1.73687      1.32977      2.43399         0.011210     -0.002218     -0.002128
     -1.68969      1.09474      7.33535         0.011268     -0.000169      0.006215
     -1.07124      1.92236      4.89656        -0.008254      0.006355      0.000827
     -0.78112      3.52984      6.97132        -0.007606      0.005007      0.000611
     -0.73534     -1.36211      7.76201        -0.002866     -0.011428     -0.007757
     -0.52628     -1.05924     11.92412         0.002286     -0.004115      0.010049
     -4.74022      1.65126      9.73312        -0.011277     -0.115044      0.067683
      0.76100     -3.49501      7.71920         0.029533      0.006111     -0.004370
      0.85215      5.56017      6.64554         0.006512     -0.010228     -0.010295
      0.77291      1.10000      3.13647         0.004799      0.002662      0.017475
      0.86410     -1.86007      9.83786        -0.012057      0.000087      0.001457
      0.88202      1.44136      6.63551         0.005531      0.014077     -0.013259
      1.51853     -4.92638      9.81239         0.012830     -0.001288     -0.002425
      1.92540     -1.11533      7.56279        -0.003042      0.019552      0.010002
      1.99431     -0.54074      4.84528         0.007333     -0.005326      0.001888
     -2.09330      1.03265     12.23298        -0.005143     -0.003835     -0.008974
     -5.84642     -1.33035      7.22942         0.006089      0.003415     -0.006700
     -1.72015      6.00236      7.13367         0.012602      0.013049      0.001472
      3.40110      1.21499      3.46203         0.003421      0.017203      0.006321
      3.71105      0.90304      6.58649         0.007541      0.004501     -0.001353
      4.55305      3.38599      6.99226         0.014403     -0.001069      0.002190
     -4.60033     -1.84186      8.13983         0.002832      0.006935      0.001418
     -1.86036     -0.27007      8.19625         0.010714     -0.005687      0.000795
     -1.85771     -0.31901     11.36124         0.008110     -0.010971     -0.003030
     -0.65543      5.02987      6.36876         0.000824      0.006365     -0.004492
     -0.61815      1.97338      6.46817         0.000480      0.011024     -0.001420
     -0.57773      1.97657      3.35219         0.007111      0.005828      0.007205
      0.73078     -1.94076      8.22833         0.004386      0.007046      0.000218
      0.75591     -1.94416     11.44362         0.004769      0.000394      0.004309
      0.91496     -4.99391      8.31442         0.018356      0.008802     -0.005076
      2.11740      0.26686      3.35104         0.017637      0.013010      0.010906
      4.95201      1.88157      6.46198         0.020741     -0.000519     -0.004219
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18259281 eV

  ML energy  without entropy=     -320.18259281  ML energy(sigma->0) =     -320.18259281

      MLFF:  cpu time      0.0109: real time      0.0118
     LOOP+:  cpu time      0.0109: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.16231779 E(eV): -.32018259E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      650  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.73070   -12.70331   -12.23773     1.52654    -0.73599     0.10415
  in kB     -25.35100   -25.29646   -24.36935     3.03984    -1.46559     0.20739
  external pressure =      -25.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.01 kB
  Total+kin.   -25.351     -25.296     -24.369       3.040      -1.466       0.208
  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)
 -----------------------------------------------------------------------------------
      2.14000      0.26567      6.57221         0.007441      0.017545      0.000140
     -4.02619      2.48059      9.40487        -0.128603     -0.035045     -0.080685
      1.36343     -1.88467      4.83982        -0.036242      0.015185     -0.001335
      0.34179     -1.78379      5.22926        -0.008288      0.010248     -0.000019
      1.35271     -2.27250      3.82014        -0.012664      0.004071     -0.000510
      1.96475     -2.52469      5.49208        -0.013669     -0.001349     -0.000966
     -1.05663      5.10540      4.80574        -0.006305      0.002859     -0.001227
     -4.20152     -3.38238      7.77977         0.003592      0.003565      0.002356
     -3.33157     -0.87203      7.87280        -0.001016      0.009510      0.007231
     -1.71114      0.08266      9.78783         0.014878     -0.006160     -0.000438
     -1.73680      1.32975      2.43397         0.011196     -0.002180     -0.002159
     -1.68962      1.09474      7.33539         0.011263     -0.000148      0.006213
     -1.07130      1.92240      4.89657        -0.008228      0.006286      0.000815
     -0.78117      3.52987      6.97133        -0.007588      0.004988      0.000575
     -0.73536     -1.36219      7.76196        -0.002867     -0.011379     -0.007710
     -0.52627     -1.05927     11.92419         0.002296     -0.004076      0.010006
     -4.74030      1.65051      9.73356        -0.010691     -0.114769      0.067778
      0.76119     -3.49497      7.71917         0.029390      0.006095     -0.004366
      0.85219      5.56010      6.64547         0.006513     -0.010228     -0.010284
      0.77294      1.10002      3.13658         0.004785      0.002667      0.017384
      0.86402     -1.86007      9.83787        -0.012006      0.000069      0.001452
      0.88205      1.44145      6.63542         0.005545      0.014057     -0.013236
      1.51861     -4.92639      9.81237         0.012786     -0.001258     -0.002442
      1.92538     -1.11520      7.56285        -0.003048      0.019496      0.009970
      1.99436     -0.54078      4.84529         0.007185     -0.005354      0.001878
     -2.09333      1.03262     12.23292        -0.005180     -0.003824     -0.008959
     -5.84638     -1.33033      7.22937         0.006082      0.003425     -0.006685
     -1.72007      6.00245      7.13368         0.012567      0.012978      0.001496
      3.40113      1.21510      3.46207         0.003386      0.017109      0.006365
      3.71110      0.90307      6.58648         0.007530      0.004468     -0.001392
      4.55315      3.38599      6.99227         0.014363     -0.001061      0.002180
     -4.60032     -1.84183      8.13983         0.002828      0.006975      0.001446
     -1.86032     -0.27010      8.19625         0.010688     -0.005626      0.000817
     -1.85768     -0.31905     11.36123         0.008083     -0.010930     -0.003025
     -0.65543      5.02989      6.36875         0.000833      0.006355     -0.004483
     -0.61815      1.97342      6.46816         0.000515      0.010984     -0.001440
     -0.57770      1.97659      3.35222         0.007101      0.005831      0.007172
      0.73080     -1.94073      8.22833         0.004353      0.007027      0.000220
      0.75593     -1.94416     11.44363         0.004774      0.000407      0.004296
      0.91502     -4.99388      8.31440         0.018223      0.008771     -0.005073
      2.11747      0.26690      3.35108         0.017524      0.012921      0.010896
      4.95209      1.88157      6.46196         0.020678     -0.000505     -0.004252
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18299600 eV

  ML energy  without entropy=     -320.18299600  ML energy(sigma->0) =     -320.18299600

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.16421455 E(eV): -.32018300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      651  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.73465   -12.71121   -12.24040     1.52534    -0.73572     0.10496
  in kB     -25.35887   -25.31220   -24.37466     3.03746    -1.46506     0.20902
  external pressure =      -25.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.02 kB
  Total+kin.   -25.359     -25.312     -24.375       3.038      -1.465       0.209
  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)
 -----------------------------------------------------------------------------------
      2.14003      0.26574      6.57221         0.007419      0.017466      0.000091
     -4.02730      2.48029      9.40417        -0.128309     -0.035066     -0.080591
      1.36312     -1.88454      4.83981        -0.036268      0.015132     -0.001342
      0.34151     -1.78344      5.22926        -0.008306      0.010228     -0.000056
      1.35227     -2.27236      3.82013        -0.012629      0.004044     -0.000507
      1.96428     -2.52474      5.49205        -0.013687     -0.001339     -0.000936
     -1.05667      5.10542      4.80573        -0.006310      0.002915     -0.001216
     -4.20149     -3.38235      7.77979         0.003596      0.003583      0.002409
     -3.33157     -0.87197      7.87284        -0.001010      0.009511      0.007215
     -1.71104      0.08262      9.78783         0.014824     -0.006093     -0.000429
     -1.73673      1.32974      2.43396         0.011180     -0.002141     -0.002190
     -1.68955      1.09474      7.33543         0.011257     -0.000127      0.006211
     -1.07135      1.92244      4.89658        -0.008201      0.006217      0.000803
     -0.78122      3.52990      6.97133        -0.007571      0.004970      0.000539
     -0.73538     -1.36226      7.76191        -0.002867     -0.011331     -0.007663
     -0.52625     -1.05929     11.92425         0.002305     -0.004037      0.009964
     -4.74038      1.64976      9.73400        -0.010108     -0.114493      0.067871
      0.76139     -3.49493      7.71914         0.029246      0.006078     -0.004361
      0.85224      5.56004      6.64540         0.006514     -0.010227     -0.010272
      0.77297      1.10004      3.13669         0.004772      0.002671      0.017294
      0.86394     -1.86007      9.83787        -0.011955      0.000052      0.001447
      0.88209      1.44154      6.63533         0.005559      0.014037     -0.013212
      1.51870     -4.92640      9.81236         0.012742     -0.001228     -0.002459
      1.92536     -1.11507      7.56292        -0.003055      0.019439      0.009937
      1.99441     -0.54081      4.84530         0.007037     -0.005382      0.001867
     -2.09336      1.03260     12.23287        -0.005216     -0.003813     -0.008944
     -5.84634     -1.33031      7.22933         0.006075      0.003435     -0.006669
     -1.71999      6.00253      7.13369         0.012532      0.012907      0.001520
      3.40115      1.21521      3.46211         0.003351      0.017015      0.006410
      3.71115      0.90310      6.58647         0.007518      0.004435     -0.001431
      4.55324      3.38598      6.99229         0.014323     -0.001052      0.002170
     -4.60031     -1.84180      8.13984         0.002825      0.007014      0.001474
     -1.86028     -0.27012      8.19625         0.010661     -0.005566      0.000839
     -1.85765     -0.31909     11.36122         0.008056     -0.010890     -0.003020
     -0.65542      5.02992      6.36873         0.000842      0.006345     -0.004475
     -0.61814      1.97347      6.46816         0.000550      0.010945     -0.001461
     -0.57767      1.97661      3.35225         0.007090      0.005833      0.007139
      0.73082     -1.94070      8.22834         0.004319      0.007008      0.000223
      0.75595     -1.94416     11.44365         0.004778      0.000421      0.004283
      0.91509     -4.99385      8.31439         0.018090      0.008741     -0.005070
      2.11754      0.26695      3.35112         0.017412      0.012831      0.010885
      4.95216      1.88157      6.46195         0.020615     -0.000491     -0.004285
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18339820 eV

  ML energy  without entropy=     -320.18339820  ML energy(sigma->0) =     -320.18339820

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.16611064 E(eV): -.32018340E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      652  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.73861   -12.71912   -12.24306     1.52413    -0.73545     0.10578
  in kB     -25.36677   -25.32795   -24.37995     3.03505    -1.46452     0.21065
  external pressure =      -25.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.02 kB
  Total+kin.   -25.366     -25.328     -24.380       3.035      -1.465       0.211
  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)
 -----------------------------------------------------------------------------------
      2.14006      0.26581      6.57221         0.007398      0.017386      0.000042
     -4.02842      2.47999      9.40347        -0.128014     -0.035089     -0.080497
      1.36280     -1.88441      4.83980        -0.036292      0.015079     -0.001349
      0.34122     -1.78308      5.22927        -0.008324      0.010209     -0.000092
      1.35183     -2.27221      3.82011        -0.012594      0.004016     -0.000504
      1.96380     -2.52479      5.49201        -0.013705     -0.001328     -0.000907
     -1.05671      5.10544      4.80572        -0.006314      0.002971     -0.001206
     -4.20147     -3.38233      7.77980         0.003600      0.003600      0.002461
     -3.33158     -0.87190      7.87289        -0.001004      0.009513      0.007199
     -1.71094      0.08258      9.78783         0.014770     -0.006026     -0.000420
     -1.73665      1.32972      2.43394         0.011165     -0.002103     -0.002221
     -1.68947      1.09474      7.33547         0.011252     -0.000106      0.006208
     -1.07140      1.92248      4.89658        -0.008175      0.006148      0.000791
     -0.78127      3.52994      6.97134        -0.007553      0.004951      0.000503
     -0.73539     -1.36234      7.76186        -0.002867     -0.011282     -0.007616
     -0.52624     -1.05932     11.92432         0.002314     -0.003998      0.009921
     -4.74045      1.64902      9.73444        -0.009528     -0.114216      0.067964
      0.76158     -3.49489      7.71911         0.029103      0.006062     -0.004356
      0.85228      5.55997      6.64534         0.006515     -0.010226     -0.010261
      0.77300      1.10005      3.13681         0.004758      0.002676      0.017203
      0.86387     -1.86007      9.83788        -0.011904      0.000035      0.001442
      0.88213      1.44164      6.63525         0.005572      0.014017     -0.013189
      1.51878     -4.92640      9.81234         0.012699     -0.001198     -0.002476
      1.92534     -1.11495      7.56298        -0.003061      0.019383      0.009905
      1.99445     -0.54085      4.84532         0.006891     -0.005409      0.001856
     -2.09339      1.03257     12.23281        -0.005253     -0.003802     -0.008929
     -5.84630     -1.33029      7.22928         0.006067      0.003445     -0.006653
     -1.71991      6.00262      7.13370         0.012497      0.012837      0.001544
      3.40117      1.21533      3.46215         0.003317      0.016921      0.006455
      3.71120      0.90313      6.58646         0.007507      0.004402     -0.001469
      4.55333      3.38597      6.99230         0.014283     -0.001043      0.002160
     -4.60030     -1.84178      8.13984         0.002821      0.007053      0.001501
     -1.86024     -0.27014      8.19626         0.010635     -0.005506      0.000860
     -1.85762     -0.31913     11.36121         0.008029     -0.010849     -0.003015
     -0.65542      5.02994      6.36871         0.000851      0.006335     -0.004467
     -0.61814      1.97351      6.46815         0.000585      0.010906     -0.001481
     -0.57765      1.97663      3.35227         0.007080      0.005836      0.007105
      0.73083     -1.94068      8.22834         0.004286      0.006990      0.000225
      0.75596     -1.94415     11.44366         0.004783      0.000435      0.004270
      0.91516     -4.99381      8.31437         0.017958      0.008710     -0.005066
      2.11760      0.26700      3.35116         0.017300      0.012743      0.010874
      4.95224      1.88156      6.46193         0.020552     -0.000476     -0.004318
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18379942 eV

  ML energy  without entropy=     -320.18379942  ML energy(sigma->0) =     -320.18379942

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.16800607 E(eV): -.32018380E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      653  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.74259   -12.72703   -12.24569     1.52291    -0.73517     0.10660
  in kB     -25.37468   -25.34371   -24.38520     3.03261    -1.46397     0.21227
  external pressure =      -25.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.03 kB
  Total+kin.   -25.374     -25.344     -24.385       3.033      -1.464       0.212
  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)
 -----------------------------------------------------------------------------------
      2.14009      0.26588      6.57221         0.007376      0.017307     -0.000007
     -4.02953      2.47968      9.40277        -0.127720     -0.035114     -0.080405
      1.36249     -1.88428      4.83979        -0.036317      0.015027     -0.001355
      0.34093     -1.78273      5.22926        -0.008341      0.010189     -0.000127
      1.35139     -2.27207      3.82009        -0.012558      0.003989     -0.000500
      1.96333     -2.52483      5.49198        -0.013723     -0.001318     -0.000878
     -1.05676      5.10545      4.80571        -0.006319      0.003026     -0.001195
     -4.20145     -3.38231      7.77982         0.003604      0.003618      0.002512
     -3.33159     -0.87184      7.87294        -0.000998      0.009514      0.007183
     -1.71085      0.08254      9.78782         0.014716     -0.005960     -0.000411
     -1.73658      1.32971      2.43393         0.011149     -0.002064     -0.002252
     -1.68940      1.09474      7.33552         0.011246     -0.000085      0.006205
     -1.07146      1.92253      4.89659        -0.008148      0.006079      0.000779
     -0.78132      3.52997      6.97134        -0.007536      0.004933      0.000467
     -0.73541     -1.36241      7.76181        -0.002867     -0.011234     -0.007569
     -0.52622     -1.05935     11.92438         0.002323     -0.003959      0.009879
     -4.74052      1.64827      9.73488        -0.008951     -0.113939      0.068055
      0.76177     -3.49485      7.71909         0.028960      0.006045     -0.004351
      0.85232      5.55991      6.64527         0.006516     -0.010225     -0.010249
      0.77303      1.10007      3.13692         0.004745      0.002681      0.017112
      0.86379     -1.86007      9.83789        -0.011853      0.000018      0.001437
      0.88216      1.44173      6.63516         0.005586      0.013997     -0.013165
      1.51886     -4.92641      9.81232         0.012656     -0.001167     -0.002492
      1.92532     -1.11482      7.56305        -0.003067      0.019327      0.009873
      1.99450     -0.54088      4.84533         0.006745     -0.005436      0.001846
     -2.09343      1.03255     12.23275        -0.005288     -0.003791     -0.008913
     -5.84627     -1.33027      7.22924         0.006060      0.003454     -0.006638
     -1.71982      6.00270      7.13371         0.012463      0.012767      0.001567
      3.40119      1.21544      3.46219         0.003283      0.016827      0.006500
      3.71125      0.90316      6.58645         0.007496      0.004369     -0.001507
      4.55343      3.38597      6.99232         0.014242     -0.001035      0.002150
     -4.60029     -1.84175      8.13985         0.002818      0.007091      0.001528
     -1.86020     -0.27016      8.19626         0.010608     -0.005446      0.000882
     -1.85759     -0.31917     11.36119         0.008001     -0.010809     -0.003010
     -0.65542      5.02996      6.36870         0.000860      0.006325     -0.004459
     -0.61814      1.97355      6.46815         0.000620      0.010867     -0.001501
     -0.57762      1.97665      3.35230         0.007069      0.005838      0.007072
      0.73085     -1.94065      8.22834         0.004253      0.006971      0.000228
      0.75598     -1.94415     11.44368         0.004787      0.000449      0.004257
      0.91523     -4.99378      8.31435         0.017827      0.008680     -0.005062
      2.11767      0.26705      3.35120         0.017188      0.012655      0.010863
      4.95232      1.88156      6.46191         0.020489     -0.000462     -0.004350
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18419967 eV

  ML energy  without entropy=     -320.18419967  ML energy(sigma->0) =     -320.18419967

      MLFF:  cpu time      0.0112: real time      0.0114
     LOOP+:  cpu time      0.0112: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.16990084 E(eV): -.32018420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      654  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.74657   -12.73495   -12.24832     1.52168    -0.73489     0.10742
  in kB     -25.38261   -25.35947   -24.39043     3.03016    -1.46341     0.21390
  external pressure =      -25.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.04 kB
  Total+kin.   -25.382     -25.359     -24.390       3.030      -1.463       0.214
  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)
 -----------------------------------------------------------------------------------
      2.14012      0.26594      6.57221         0.007355      0.017229     -0.000054
     -4.03064      2.47938      9.40208        -0.127425     -0.035141     -0.080313
      1.36218     -1.88414      4.83978        -0.036340      0.014974     -0.001361
      0.34065     -1.78237      5.22926        -0.008358      0.010170     -0.000163
      1.35095     -2.27193      3.82007        -0.012523      0.003962     -0.000497
      1.96286     -2.52488      5.49195        -0.013740     -0.001307     -0.000849
     -1.05680      5.10547      4.80570        -0.006323      0.003081     -0.001185
     -4.20142     -3.38228      7.77983         0.003608      0.003635      0.002563
     -3.33159     -0.87178      7.87298        -0.000992      0.009514      0.007167
     -1.71075      0.08250      9.78782         0.014662     -0.005893     -0.000402
     -1.73651      1.32970      2.43392         0.011133     -0.002026     -0.002282
     -1.68933      1.09474      7.33556         0.011240     -0.000065      0.006202
     -1.07151      1.92257      4.89659        -0.008122      0.006011      0.000767
     -0.78137      3.53000      6.97134        -0.007518      0.004914      0.000431
     -0.73543     -1.36249      7.76176        -0.002868     -0.011185     -0.007522
     -0.52621     -1.05937     11.92445         0.002332     -0.003920      0.009836
     -4.74059      1.64753      9.73532        -0.008377     -0.113660      0.068146
      0.76196     -3.49481      7.71906         0.028817      0.006029     -0.004346
      0.85236      5.55984      6.64520         0.006518     -0.010224     -0.010237
      0.77306      1.10009      3.13703         0.004732      0.002686      0.017021
      0.86371     -1.86007      9.83790        -0.011802      0.000002      0.001433
      0.88220      1.44182      6.63508         0.005599      0.013976     -0.013141
      1.51894     -4.92642      9.81231         0.012614     -0.001137     -0.002508
      1.92530     -1.11469      7.56311        -0.003073      0.019270      0.009841
      1.99455     -0.54092      4.84534         0.006600     -0.005463      0.001835
     -2.09346      1.03252     12.23269        -0.005324     -0.003780     -0.008897
     -5.84623     -1.33024      7.22920         0.006052      0.003464     -0.006622
     -1.71974      6.00279      7.13372         0.012428      0.012697      0.001590
      3.40121      1.21555      3.46224         0.003249      0.016734      0.006546
      3.71130      0.90319      6.58644         0.007485      0.004336     -0.001544
      4.55352      3.38596      6.99233         0.014201     -0.001026      0.002140
     -4.60028     -1.84173      8.13985         0.002814      0.007129      0.001555
     -1.86016     -0.27018      8.19626         0.010582     -0.005386      0.000903
     -1.85756     -0.31921     11.36118         0.007974     -0.010768     -0.003005
     -0.65541      5.02999      6.36868         0.000868      0.006316     -0.004451
     -0.61814      1.97359      6.46814         0.000654      0.010827     -0.001521
     -0.57760      1.97668      3.35233         0.007059      0.005840      0.007038
      0.73086     -1.94063      8.22834         0.004220      0.006953      0.000231
      0.75600     -1.94415     11.44370         0.004791      0.000463      0.004244
      0.91529     -4.99375      8.31433         0.017696      0.008650     -0.005058
      2.11773      0.26710      3.35124         0.017077      0.012567      0.010852
      4.95239      1.88156      6.46190         0.020426     -0.000447     -0.004382
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18459896 eV

  ML energy  without entropy=     -320.18459896  ML energy(sigma->0) =     -320.18459896

      MLFF:  cpu time      0.0097: real time      0.0176
     LOOP+:  cpu time      0.0097: real time      0.0176

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.17179495 E(eV): -.32018460E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      655  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.75056   -12.74287   -12.25093     1.52043    -0.73461     0.10823
  in kB     -25.39056   -25.37525   -24.39562     3.02768    -1.46285     0.21553
  external pressure =      -25.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.05 kB
  Total+kin.   -25.390     -25.375     -24.395       3.028      -1.463       0.216
  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)
 -----------------------------------------------------------------------------------
      2.14015      0.26601      6.57221         0.007334      0.017150     -0.000101
     -4.03175      2.47908      9.40138        -0.127131     -0.035169     -0.080222
      1.36186     -1.88401      4.83977        -0.036362      0.014922     -0.001367
      0.34036     -1.78202      5.22926        -0.008375      0.010150     -0.000198
      1.35052     -2.27179      3.82006        -0.012488      0.003935     -0.000493
      1.96238     -2.52493      5.49192        -0.013757     -0.001297     -0.000819
     -1.05684      5.10549      4.80570        -0.006327      0.003135     -0.001175
     -4.20140     -3.38226      7.77985         0.003612      0.003652      0.002613
     -3.33160     -0.87172      7.87303        -0.000986      0.009515      0.007151
     -1.71065      0.08246      9.78782         0.014607     -0.005826     -0.000393
     -1.73644      1.32968      2.43390         0.011117     -0.001989     -0.002311
     -1.68926      1.09474      7.33560         0.011234     -0.000044      0.006198
     -1.07156      1.92261      4.89660        -0.008095      0.005943      0.000755
     -0.78142      3.53003      6.97135        -0.007501      0.004896      0.000396
     -0.73545     -1.36256      7.76171        -0.002868     -0.011137     -0.007476
     -0.52619     -1.05940     11.92451         0.002341     -0.003881      0.009794
     -4.74065      1.64679      9.73576        -0.007807     -0.113381      0.068235
      0.76215     -3.49477      7.71903         0.028674      0.006012     -0.004341
      0.85240      5.55977      6.64514         0.006519     -0.010222     -0.010226
      0.77309      1.10011      3.13714         0.004718      0.002691      0.016930
      0.86363     -1.86007      9.83791        -0.011751     -0.000015      0.001428
      0.88223      1.44191      6.63499         0.005612      0.013956     -0.013117
      1.51903     -4.92643      9.81229         0.012571     -0.001107     -0.002524
      1.92528     -1.11457      7.56318        -0.003079      0.019214      0.009809
      1.99459     -0.54095      4.84535         0.006456     -0.005490      0.001824
     -2.09350      1.03250     12.23263        -0.005359     -0.003769     -0.008881
     -5.84619     -1.33022      7.22915         0.006045      0.003473     -0.006606
     -1.71966      6.00287      7.13373         0.012394      0.012628      0.001613
      3.40124      1.21566      3.46228         0.003215      0.016642      0.006591
      3.71135      0.90322      6.58643         0.007474      0.004303     -0.001581
      4.55361      3.38595      6.99234         0.014160     -0.001017      0.002130
     -4.60027     -1.84170      8.13986         0.002810      0.007166      0.001581
     -1.86012     -0.27020      8.19627         0.010556     -0.005327      0.000924
     -1.85753     -0.31925     11.36117         0.007946     -0.010727     -0.003000
     -0.65541      5.03001      6.36866         0.000877      0.006306     -0.004443
     -0.61814      1.97363      6.46814         0.000688      0.010788     -0.001541
     -0.57757      1.97670      3.35235         0.007048      0.005841      0.007004
      0.73088     -1.94060      8.22834         0.004188      0.006934      0.000234
      0.75602     -1.94415     11.44371         0.004795      0.000477      0.004231
      0.91536     -4.99372      8.31431         0.017566      0.008620     -0.005053
      2.11779      0.26714      3.35128         0.016967      0.012480      0.010841
      4.95247      1.88156      6.46188         0.020363     -0.000433     -0.004414
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18499728 eV

  ML energy  without entropy=     -320.18499728  ML energy(sigma->0) =     -320.18499728

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.17368841 E(eV): -.32018500E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      656  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.75457   -12.75080   -12.25352     1.51918    -0.73432     0.10905
  in kB     -25.39853   -25.39103   -24.40079     3.02518    -1.46227     0.21715
  external pressure =      -25.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.06 kB
  Total+kin.   -25.398     -25.391     -24.401       3.025      -1.462       0.217
  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)
 -----------------------------------------------------------------------------------
      2.14017      0.26608      6.57221         0.007312      0.017072     -0.000148
     -4.03286      2.47877      9.40068        -0.126836     -0.035198     -0.080131
      1.36155     -1.88388      4.83975        -0.036384      0.014870     -0.001372
      0.34007     -1.78167      5.22925        -0.008392      0.010131     -0.000232
      1.35008     -2.27165      3.82004        -0.012453      0.003908     -0.000489
      1.96190     -2.52497      5.49189        -0.013774     -0.001286     -0.000790
     -1.05688      5.10551      4.80569        -0.006330      0.003189     -0.001165
     -4.20138     -3.38224      7.77987         0.003615      0.003668      0.002663
     -3.33160     -0.87166      7.87308        -0.000980      0.009515      0.007134
     -1.71056      0.08242      9.78782         0.014553     -0.005759     -0.000385
     -1.73636      1.32967      2.43389         0.011101     -0.001951     -0.002341
     -1.68918      1.09474      7.33564         0.011227     -0.000024      0.006195
     -1.07162      1.92265      4.89660        -0.008068      0.005875      0.000743
     -0.78147      3.53007      6.97135        -0.007483      0.004877      0.000360
     -0.73547     -1.36263      7.76166        -0.002868     -0.011088     -0.007429
     -0.52618     -1.05943     11.92458         0.002349     -0.003842      0.009752
     -4.74071      1.64604      9.73620        -0.007239     -0.113100      0.068324
      0.76234     -3.49473      7.71900         0.028532      0.005995     -0.004335
      0.85245      5.55971      6.64507         0.006520     -0.010221     -0.010214
      0.77312      1.10012      3.13726         0.004705      0.002696      0.016839
      0.86356     -1.86007      9.83792        -0.011700     -0.000031      0.001423
      0.88227      1.44200      6.63490         0.005625      0.013935     -0.013093
      1.51911     -4.92644      9.81228         0.012529     -0.001076     -0.002540
      1.92526     -1.11444      7.56324        -0.003085      0.019158      0.009777
      1.99463     -0.54099      4.84536         0.006312     -0.005517      0.001814
     -2.09353      1.03247     12.23258        -0.005395     -0.003758     -0.008865
     -5.84615     -1.33020      7.22911         0.006037      0.003483     -0.006590
     -1.71958      6.00295      7.13374         0.012360      0.012559      0.001636
      3.40126      1.21577      3.46232         0.003181      0.016549      0.006636
      3.71139      0.90324      6.58643         0.007463      0.004271     -0.001618
      4.55371      3.38595      6.99236         0.014119     -0.001009      0.002120
     -4.60026     -1.84167      8.13987         0.002807      0.007203      0.001607
     -1.86008     -0.27022      8.19627         0.010529     -0.005268      0.000945
     -1.85750     -0.31929     11.36116         0.007919     -0.010686     -0.002996
     -0.65541      5.03003      6.36865         0.000886      0.006296     -0.004435
     -0.61813      1.97367      6.46813         0.000722      0.010749     -0.001561
     -0.57754      1.97672      3.35238         0.007038      0.005843      0.006970
      0.73090     -1.94057      8.22834         0.004155      0.006916      0.000237
      0.75604     -1.94415     11.44373         0.004799      0.000492      0.004218
      0.91543     -4.99369      8.31429         0.017436      0.008590     -0.005048
      2.11786      0.26719      3.35132         0.016856      0.012393      0.010830
      4.95255      1.88156      6.46187         0.020300     -0.000418     -0.004446
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18539464 eV

  ML energy  without entropy=     -320.18539464  ML energy(sigma->0) =     -320.18539464

      MLFF:  cpu time      0.0104: real time      0.0126
     LOOP+:  cpu time      0.0104: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.17558121 E(eV): -.32018539E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      657  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.75857   -12.75833   -12.25610     1.51784    -0.73403     0.10987
  in kB     -25.40650   -25.40603   -24.40593     3.02251    -1.46169     0.21878
  external pressure =      -25.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.07 kB
  Total+kin.   -25.406     -25.406     -24.406       3.023      -1.462       0.219
  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)
 -----------------------------------------------------------------------------------
      2.14020      0.26615      6.57221         0.007291      0.016995     -0.000194
     -4.03396      2.47847      9.39998        -0.126542     -0.035230     -0.080042
      1.36123     -1.88375      4.83974        -0.036420      0.014899     -0.001377
      0.33978     -1.78131      5.22925        -0.008408      0.010112     -0.000267
      1.34965     -2.27152      3.82002        -0.012419      0.003881     -0.000486
      1.96143     -2.52502      5.49186        -0.013791     -0.001276     -0.000761
     -1.05692      5.10553      4.80568        -0.006333      0.003243     -0.001155
     -4.20135     -3.38221      7.77988         0.003619      0.003685      0.002712
     -3.33161     -0.87159      7.87312        -0.000974      0.009514      0.007117
     -1.71046      0.08238      9.78781         0.014513     -0.005773     -0.000375
     -1.73629      1.32966      2.43387         0.011084     -0.001914     -0.002370
     -1.68911      1.09474      7.33568         0.011221     -0.000005      0.006191
     -1.07167      1.92268      4.89661        -0.008041      0.005807      0.000731
     -0.78151      3.53010      6.97135        -0.007466      0.004859      0.000324
     -0.73549     -1.36270      7.76161        -0.002867     -0.011040     -0.007382
     -0.52616     -1.05945     11.92464         0.002358     -0.003804      0.009710
     -4.74076      1.64530      9.73665        -0.006675     -0.112819      0.068412
      0.76252     -3.49469      7.71897         0.028390      0.005979     -0.004329
      0.85249      5.55964      6.64500         0.006521     -0.010219     -0.010202
      0.77315      1.10014      3.13737         0.004692      0.002700      0.016747
      0.86348     -1.86007      9.83793        -0.011649     -0.000047      0.001419
      0.88231      1.44209      6.63482         0.005637      0.013915     -0.013068
      1.51919     -4.92644      9.81226         0.012487     -0.001046     -0.002555
      1.92524     -1.11432      7.56330        -0.003091      0.019102      0.009745
      1.99468     -0.54102      4.84538         0.006170     -0.005543      0.001803
     -2.09357      1.03245     12.23252        -0.005429     -0.003747     -0.008848
     -5.84611     -1.33018      7.22907         0.006029      0.003493     -0.006574
     -1.71950      6.00303      7.13375         0.012326      0.012490      0.001659
      3.40128      1.21588      3.46236         0.003148      0.016457      0.006682
      3.71144      0.90327      6.58641         0.007452      0.004238     -0.001655
      4.55380      3.38594      6.99237         0.014077     -0.001000      0.002109
     -4.60025     -1.84165      8.13987         0.002803      0.007240      0.001633
     -1.86004     -0.27024      8.19627         0.010502     -0.005209      0.000966
     -1.85747     -0.31933     11.36115         0.007891     -0.010645     -0.002991
     -0.65540      5.03006      6.36863         0.000894      0.006287     -0.004428
     -0.61813      1.97371      6.46812         0.000756      0.010710     -0.001581
     -0.57752      1.97674      3.35240         0.007027      0.005844      0.006936
      0.73091     -1.94055      8.22834         0.004123      0.006897      0.000240
      0.75605     -1.94415     11.44374         0.004802      0.000506      0.004205
      0.91549     -4.99365      8.31427         0.017307      0.008560     -0.005043
      2.11792      0.26724      3.35136         0.016747      0.012307      0.010818
      4.95262      1.88155      6.46185         0.020237     -0.000403     -0.004477
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18579107 eV

  ML energy  without entropy=     -320.18579107  ML energy(sigma->0) =     -320.18579107

      MLFF:  cpu time      0.0112: real time      0.0115
     LOOP+:  cpu time      0.0112: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.17747337 E(eV): -.32018579E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      658  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.76259   -12.76626   -12.25867     1.51656    -0.73372     0.11068
  in kB     -25.41450   -25.42181   -24.41104     3.01997    -1.46108     0.22040
  external pressure =      -25.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.08 kB
  Total+kin.   -25.414     -25.422     -24.411       3.020      -1.461       0.221
  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)
 -----------------------------------------------------------------------------------
      2.14023      0.26621      6.57221         0.007270      0.016918     -0.000239
     -4.03507      2.47816      9.39928        -0.126247     -0.035263     -0.079953
      1.36091     -1.88362      4.83973        -0.036436      0.014839     -0.001382
      0.33948     -1.78096      5.22924        -0.008426      0.010094     -0.000300
      1.34921     -2.27138      3.82000        -0.012384      0.003855     -0.000480
      1.96095     -2.52506      5.49183        -0.013810     -0.001262     -0.000734
     -1.05696      5.10555      4.80567        -0.006336      0.003296     -0.001145
     -4.20133     -3.38219      7.77990         0.003622      0.003701      0.002761
     -3.33162     -0.87153      7.87317        -0.000967      0.009514      0.007100
     -1.71037      0.08234      9.78781         0.014458     -0.005706     -0.000367
     -1.73622      1.32964      2.43386         0.011067     -0.001876     -0.002398
     -1.68904      1.09474      7.33572         0.011214      0.000015      0.006187
     -1.07172      1.92272      4.89661        -0.008014      0.005739      0.000719
     -0.78156      3.53013      6.97135        -0.007448      0.004840      0.000288
     -0.73551     -1.36278      7.76156        -0.002867     -0.010992     -0.007336
     -0.52615     -1.05948     11.92470         0.002366     -0.003765      0.009668
     -4.74081      1.64456      9.73710        -0.006113     -0.112536      0.068498
      0.76271     -3.49465      7.71894         0.028248      0.005962     -0.004323
      0.85253      5.55957      6.64494         0.006522     -0.010217     -0.010190
      0.77319      1.10016      3.13748         0.004679      0.002705      0.016656
      0.86340     -1.86007      9.83794        -0.011598     -0.000062      0.001414
      0.88234      1.44218      6.63473         0.005650      0.013894     -0.013044
      1.51927     -4.92645      9.81224         0.012445     -0.001015     -0.002570
      1.92522     -1.11419      7.56337        -0.003096      0.019046      0.009713
      1.99472     -0.54106      4.84539         0.006028     -0.005566      0.001793
     -2.09360      1.03242     12.23246        -0.005464     -0.003737     -0.008831
     -5.84607     -1.33015      7.22903         0.006021      0.003502     -0.006557
     -1.71942      6.00312      7.13376         0.012292      0.012421      0.001682
      3.40130      1.21598      3.46241         0.003114      0.016365      0.006727
      3.71149      0.90330      6.58640         0.007441      0.004206     -0.001691
      4.55389      3.38593      6.99239         0.014035     -0.000991      0.002099
     -4.60024     -1.84162      8.13988         0.002800      0.007276      0.001658
     -1.86000     -0.27026      8.19628         0.010476     -0.005151      0.000986
     -1.85744     -0.31937     11.36114         0.007863     -0.010604     -0.002985
     -0.65540      5.03008      6.36861         0.000903      0.006277     -0.004420
     -0.61813      1.97375      6.46812         0.000789      0.010671     -0.001601
     -0.57749      1.97676      3.35243         0.007016      0.005845      0.006902
      0.73093     -1.94052      8.22834         0.004090      0.006879      0.000243
      0.75607     -1.94414     11.44376         0.004805      0.000520      0.004193
      0.91556     -4.99362      8.31425         0.017179      0.008531     -0.005037
      2.11798      0.26728      3.35140         0.016638      0.012221      0.010806
      4.95270      1.88155      6.46183         0.020174     -0.000388     -0.004508
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18618656 eV

  ML energy  without entropy=     -320.18618656  ML energy(sigma->0) =     -320.18618656

      MLFF:  cpu time      0.0097: real time      0.0211
     LOOP+:  cpu time      0.0097: real time      0.0211

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.17936489 E(eV): -.32018619E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      659  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.76662   -12.77418   -12.26122     1.51528    -0.73342     0.11149
  in kB     -25.42253   -25.43759   -24.41612     3.01741    -1.46048     0.22202
  external pressure =      -25.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.09 kB
  Total+kin.   -25.422     -25.437     -24.416       3.017      -1.461       0.222
  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)
 -----------------------------------------------------------------------------------
      2.14026      0.26628      6.57221         0.007249      0.016841     -0.000283
     -4.03618      2.47785      9.39859        -0.125952     -0.035298     -0.079865
      1.36060     -1.88349      4.83972        -0.036452      0.014775     -0.001386
      0.33919     -1.78061      5.22923        -0.008444      0.010076     -0.000333
      1.34878     -2.27124      3.81999        -0.012350      0.003831     -0.000474
      1.96047     -2.52511      5.49180        -0.013829     -0.001247     -0.000708
     -1.05700      5.10557      4.80566        -0.006339      0.003348     -0.001136
     -4.20131     -3.38217      7.77992         0.003624      0.003717      0.002809
     -3.33162     -0.87147      7.87322        -0.000961      0.009513      0.007083
     -1.71027      0.08230      9.78781         0.014404     -0.005638     -0.000359
     -1.73615      1.32963      2.43384         0.011049     -0.001839     -0.002427
     -1.68896      1.09474      7.33576         0.011207      0.000034      0.006183
     -1.07178      1.92276      4.89662        -0.007987      0.005671      0.000707
     -0.78161      3.53016      6.97136        -0.007431      0.004822      0.000252
     -0.73553     -1.36285      7.76152        -0.002866     -0.010944     -0.007290
     -0.52613     -1.05950     11.92477         0.002375     -0.003727      0.009626
     -4.74086      1.64382      9.73754        -0.005554     -0.112253      0.068584
      0.76290     -3.49461      7.71892         0.028106      0.005945     -0.004316
      0.85257      5.55951      6.64487         0.006523     -0.010215     -0.010178
      0.77322      1.10018      3.13759         0.004667      0.002710      0.016564
      0.86333     -1.86007      9.83795        -0.011547     -0.000078      0.001410
      0.88238      1.44227      6.63465         0.005662      0.013874     -0.013019
      1.51936     -4.92646      9.81223         0.012404     -0.000985     -0.002585
      1.92520     -1.11407      7.56343        -0.003102      0.018990      0.009681
      1.99476     -0.54109      4.84540         0.005888     -0.005587      0.001782
     -2.09364      1.03240     12.23240        -0.005498     -0.003726     -0.008815
     -5.84603     -1.33013      7.22898         0.006013      0.003512     -0.006541
     -1.71934      6.00320      7.13377         0.012258      0.012353      0.001705
      3.40132      1.21609      3.46245         0.003081      0.016273      0.006773
      3.71154      0.90333      6.58639         0.007429      0.004174     -0.001727
      4.55398      3.38593      6.99240         0.013993     -0.000982      0.002089
     -4.60023     -1.84159      8.13988         0.002796      0.007311      0.001683
     -1.85996     -0.27028      8.19628         0.010449     -0.005094      0.001005
     -1.85741     -0.31941     11.36113         0.007836     -0.010564     -0.002979
     -0.65540      5.03010      6.36860         0.000912      0.006267     -0.004413
     -0.61813      1.97379      6.46811         0.000822      0.010632     -0.001621
     -0.57746      1.97678      3.35246         0.007005      0.005846      0.006868
      0.73094     -1.94050      8.22834         0.004058      0.006860      0.000247
      0.75609     -1.94414     11.44378         0.004808      0.000535      0.004180
      0.91562     -4.99359      8.31423         0.017052      0.008501     -0.005031
      2.11805      0.26733      3.35144         0.016529      0.012137      0.010793
      4.95277      1.88155      6.46182         0.020111     -0.000373     -0.004538
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18658110 eV

  ML energy  without entropy=     -320.18658110  ML energy(sigma->0) =     -320.18658110

      MLFF:  cpu time      0.0113: real time      0.0114
     LOOP+:  cpu time      0.0113: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.18125577 E(eV): -.32018658E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      660  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.77065   -12.78210   -12.26375     1.51398    -0.73311     0.11231
  in kB     -25.43057   -25.45337   -24.42116     3.01482    -1.45986     0.22364
  external pressure =      -25.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.10 kB
  Total+kin.   -25.430     -25.453     -24.421       3.015      -1.460       0.224
  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)
 -----------------------------------------------------------------------------------
      2.14029      0.26634      6.57221         0.007228      0.016765     -0.000327
     -4.03728      2.47755      9.39789        -0.125658     -0.035334     -0.079777
      1.36028     -1.88336      4.83971        -0.036469      0.014714     -0.001389
      0.33890     -1.78025      5.22922        -0.008460      0.010059     -0.000366
      1.34834     -2.27111      3.81997        -0.012316      0.003805     -0.000469
      1.95998     -2.52515      5.49177        -0.013846     -0.001234     -0.000681
     -1.05704      5.10560      4.80566        -0.006342      0.003401     -0.001126
     -4.20128     -3.38214      7.77994         0.003627      0.003733      0.002857
     -3.33163     -0.87141      7.87326        -0.000955      0.009511      0.007065
     -1.71018      0.08227      9.78781         0.014349     -0.005571     -0.000351
     -1.73607      1.32962      2.43383         0.011032     -0.001802     -0.002455
     -1.68889      1.09474      7.33580         0.011200      0.000053      0.006178
     -1.07183      1.92280      4.89662        -0.007959      0.005604      0.000695
     -0.78166      3.53019      6.97136        -0.007414      0.004803      0.000216
     -0.73554     -1.36292      7.76147        -0.002865     -0.010896     -0.007244
     -0.52612     -1.05953     11.92483         0.002383     -0.003688      0.009584
     -4.74090      1.64308      9.73799        -0.004999     -0.111969      0.068668
      0.76308     -3.49457      7.71889         0.027964      0.005928     -0.004310
      0.85262      5.55944      6.64480         0.006523     -0.010213     -0.010166
      0.77325      1.10019      3.13770         0.004654      0.002715      0.016472
      0.86325     -1.86007      9.83796        -0.011495     -0.000093      0.001405
      0.88242      1.44237      6.63456         0.005675      0.013853     -0.012994
      1.51944     -4.92646      9.81221         0.012363     -0.000954     -0.002600
      1.92518     -1.11394      7.56350        -0.003107      0.018934      0.009650
      1.99480     -0.54113      4.84541         0.005749     -0.005607      0.001772
     -2.09367      1.03237     12.23234        -0.005532     -0.003715     -0.008798
     -5.84599     -1.33011      7.22894         0.006005      0.003521     -0.006525
     -1.71926      6.00328      7.13378         0.012225      0.012286      0.001727
      3.40134      1.21620      3.46249         0.003048      0.016182      0.006819
      3.71159      0.90336      6.58638         0.007418      0.004141     -0.001763
      4.55408      3.38592      6.99241         0.013951     -0.000974      0.002079
     -4.60022     -1.84157      8.13989         0.002793      0.007347      0.001708
     -1.85992     -0.27030      8.19628         0.010423     -0.005037      0.001024
     -1.85738     -0.31945     11.36112         0.007808     -0.010524     -0.002973
     -0.65539      5.03013      6.36858         0.000921      0.006258     -0.004405
     -0.61812      1.97383      6.46811         0.000855      0.010593     -0.001641
     -0.57744      1.97681      3.35248         0.006994      0.005847      0.006833
      0.73096     -1.94047      8.22834         0.004026      0.006842      0.000250
      0.75611     -1.94414     11.44379         0.004811      0.000549      0.004168
      0.91569     -4.99356      8.31422         0.016924      0.008472     -0.005024
      2.11811      0.26738      3.35148         0.016421      0.012053      0.010781
      4.95285      1.88155      6.46180         0.020048     -0.000358     -0.004569
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18697470 eV

  ML energy  without entropy=     -320.18697470  ML energy(sigma->0) =     -320.18697470

      MLFF:  cpu time      0.0099: real time      0.0177
     LOOP+:  cpu time      0.0099: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.18314602 E(eV): -.32018697E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      661  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.77470   -12.79002   -12.26626     1.51266    -0.73279     0.11312
  in kB     -25.43862   -25.46914   -24.42616     3.01221    -1.45923     0.22526
  external pressure =      -25.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.11 kB
  Total+kin.   -25.438     -25.469     -24.426       3.012      -1.459       0.225
  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)
 -----------------------------------------------------------------------------------
      2.14032      0.26641      6.57221         0.007207      0.016689     -0.000370
     -4.03838      2.47724      9.39719        -0.125363     -0.035372     -0.079690
      1.35996     -1.88323      4.83969        -0.036489      0.014657     -0.001393
      0.33860     -1.77990      5.22921        -0.008475      0.010041     -0.000399
      1.34791     -2.27097      3.81995        -0.012282      0.003780     -0.000466
      1.95950     -2.52520      5.49175        -0.013861     -0.001224     -0.000651
     -1.05709      5.10562      4.80565        -0.006344      0.003453     -0.001117
     -4.20126     -3.38212      7.77995         0.003629      0.003749      0.002904
     -3.33164     -0.87135      7.87331        -0.000949      0.009510      0.007048
     -1.71008      0.08223      9.78780         0.014294     -0.005504     -0.000343
     -1.73600      1.32961      2.43381         0.011014     -0.001766     -0.002482
     -1.68881      1.09474      7.33584         0.011192      0.000072      0.006174
     -1.07188      1.92284      4.89663        -0.007932      0.005536      0.000682
     -0.78171      3.53023      6.97136        -0.007396      0.004785      0.000180
     -0.73556     -1.36299      7.76142        -0.002864     -0.010848     -0.007199
     -0.52610     -1.05955     11.92489         0.002391     -0.003650      0.009542
     -4.74094      1.64234      9.73844        -0.004447     -0.111683      0.068752
      0.76327     -3.49453      7.71886         0.027823      0.005912     -0.004303
      0.85266      5.55937      6.64474         0.006524     -0.010211     -0.010153
      0.77328      1.10021      3.13781         0.004641      0.002720      0.016381
      0.86317     -1.86007      9.83797        -0.011444     -0.000108      0.001401
      0.88245      1.44246      6.63448         0.005686      0.013832     -0.012968
      1.51952     -4.92647      9.81219         0.012322     -0.000924     -0.002614
      1.92516     -1.11382      7.56356        -0.003112      0.018878      0.009618
      1.99484     -0.54117      4.84542         0.005611     -0.005628      0.001762
     -2.09371      1.03235     12.23229        -0.005565     -0.003705     -0.008781
     -5.84595     -1.33008      7.22890         0.005997      0.003530     -0.006508
     -1.71918      6.00336      7.13379         0.012191      0.012218      0.001750
      3.40136      1.21631      3.46254         0.003016      0.016091      0.006864
      3.71164      0.90338      6.58637         0.007407      0.004109     -0.001798
      4.55417      3.38591      6.99243         0.013909     -0.000965      0.002069
     -4.60021     -1.84154      8.13990         0.002789      0.007381      0.001732
     -1.85989     -0.27032      8.19629         0.010396     -0.004980      0.001043
     -1.85735     -0.31949     11.36111         0.007780     -0.010484     -0.002967
     -0.65539      5.03015      6.36856         0.000930      0.006249     -0.004398
     -0.61812      1.97387      6.46810         0.000888      0.010554     -0.001661
     -0.57741      1.97683      3.35251         0.006983      0.005848      0.006799
      0.73097     -1.94045      8.22834         0.003993      0.006823      0.000254
      0.75612     -1.94414     11.44381         0.004814      0.000564      0.004155
      0.91575     -4.99353      8.31420         0.016798      0.008443     -0.005017
      2.11817      0.26742      3.35152         0.016313      0.011969      0.010768
      4.95292      1.88155      6.46178         0.019985     -0.000342     -0.004599
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18736737 eV

  ML energy  without entropy=     -320.18736737  ML energy(sigma->0) =     -320.18736737

      MLFF:  cpu time      0.0097: real time      0.0154
     LOOP+:  cpu time      0.0097: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.18503563 E(eV): -.32018737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      662  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.77875   -12.79794   -12.26876     1.51134    -0.73247     0.11394
  in kB     -25.44670   -25.48491   -24.43113     3.00957    -1.45859     0.22689
  external pressure =      -25.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.12 kB
  Total+kin.   -25.446     -25.485     -24.431       3.010      -1.459       0.227
  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)
 -----------------------------------------------------------------------------------
      2.14034      0.26648      6.57221         0.007186      0.016614     -0.000413
     -4.03949      2.47693      9.39649        -0.125068     -0.035412     -0.079604
      1.35964     -1.88311      4.83968        -0.036511      0.014603     -0.001395
      0.33831     -1.77955      5.22920        -0.008490      0.010023     -0.000432
      1.34748     -2.27084      3.81994        -0.012249      0.003753     -0.000463
      1.95902     -2.52524      5.49172        -0.013874     -0.001214     -0.000620
     -1.05713      5.10564      4.80564        -0.006346      0.003504     -0.001107
     -4.20124     -3.38209      7.77997         0.003632      0.003764      0.002950
     -3.33164     -0.87128      7.87336        -0.000942      0.009508      0.007030
     -1.70999      0.08219      9.78780         0.014239     -0.005438     -0.000335
     -1.73593      1.32959      2.43379         0.010996     -0.001729     -0.002510
     -1.68874      1.09474      7.33588         0.011185      0.000091      0.006169
     -1.07193      1.92287      4.89663        -0.007904      0.005469      0.000670
     -0.78176      3.53026      6.97136        -0.007379      0.004767      0.000145
     -0.73558     -1.36307      7.76137        -0.002863     -0.010800     -0.007153
     -0.52609     -1.05958     11.92496         0.002399     -0.003612      0.009501
     -4.74098      1.64161      9.73889        -0.003897     -0.111397      0.068834
      0.76345     -3.49450      7.71883         0.027682      0.005895     -0.004296
      0.85270      5.55930      6.64467         0.006524     -0.010209     -0.010141
      0.77331      1.10023      3.13792         0.004629      0.002725      0.016289
      0.86310     -1.86007      9.83798        -0.011393     -0.000123      0.001397
      0.88249      1.44255      6.63439         0.005698      0.013812     -0.012943
      1.51960     -4.92648      9.81218         0.012281     -0.000894     -0.002628
      1.92514     -1.11369      7.56362        -0.003117      0.018822      0.009586
      1.99488     -0.54120      4.84544         0.005473     -0.005649      0.001751
     -2.09374      1.03233     12.23223        -0.005599     -0.003694     -0.008763
     -5.84591     -1.33006      7.22885         0.005988      0.003540     -0.006491
     -1.71909      6.00344      7.13380         0.012158      0.012151      0.001772
      3.40138      1.21641      3.46258         0.002984      0.016001      0.006910
      3.71169      0.90341      6.58636         0.007396      0.004078     -0.001833
      4.55426      3.38591      6.99244         0.013866     -0.000956      0.002059
     -4.60020     -1.84151      8.13990         0.002786      0.007416      0.001756
     -1.85985     -0.27034      8.19629         0.010370     -0.004924      0.001062
     -1.85732     -0.31953     11.36109         0.007752     -0.010444     -0.002961
     -0.65539      5.03017      6.36855         0.000939      0.006239     -0.004390
     -0.61812      1.97391      6.46809         0.000920      0.010515     -0.001681
     -0.57739      1.97685      3.35253         0.006972      0.005848      0.006764
      0.73099     -1.94042      8.22835         0.003962      0.006805      0.000257
      0.75614     -1.94414     11.44382         0.004816      0.000578      0.004143
      0.91582     -4.99349      8.31418         0.016672      0.008413     -0.005010
      2.11823      0.26747      3.35156         0.016206      0.011886      0.010755
      4.95300      1.88155      6.46177         0.019922     -0.000327     -0.004628
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18775910 eV

  ML energy  without entropy=     -320.18775910  ML energy(sigma->0) =     -320.18775910

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.18692461 E(eV): -.32018776E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      663  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.78282   -12.80586   -12.27124     1.51000    -0.73215     0.11475
  in kB     -25.45479   -25.50068   -24.43608     3.00691    -1.45795     0.22851
  external pressure =      -25.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.13 kB
  Total+kin.   -25.455     -25.501     -24.436       3.007      -1.458       0.229
  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)
 -----------------------------------------------------------------------------------
      2.14037      0.26654      6.57220         0.007166      0.016539     -0.000456
     -4.04059      2.47662      9.39579        -0.124773     -0.035453     -0.079519
      1.35932     -1.88298      4.83967        -0.036532      0.014553     -0.001398
      0.33801     -1.77919      5.22919        -0.008504      0.010005     -0.000465
      1.34704     -2.27071      3.81992        -0.012215      0.003727     -0.000461
      1.95853     -2.52528      5.49170        -0.013887     -0.001205     -0.000589
     -1.05717      5.10566      4.80563        -0.006348      0.003555     -0.001098
     -4.20121     -3.38207      7.77999         0.003633      0.003779      0.002996
     -3.33165     -0.87122      7.87340        -0.000936      0.009506      0.007012
     -1.70989      0.08216      9.78780         0.014185     -0.005373     -0.000327
     -1.73586      1.32958      2.43378         0.010978     -0.001693     -0.002537
     -1.68867      1.09474      7.33592         0.011177      0.000110      0.006164
     -1.07199      1.92291      4.89664        -0.007876      0.005402      0.000658
     -0.78181      3.53029      6.97136        -0.007362      0.004748      0.000109
     -0.73560     -1.36314      7.76132        -0.002862     -0.010752     -0.007108
     -0.52607     -1.05960     11.92502         0.002407     -0.003573      0.009459
     -4.74101      1.64087      9.73934        -0.003351     -0.111110      0.068915
      0.76364     -3.49446      7.71880         0.027541      0.005879     -0.004289
      0.85275      5.55924      6.64460         0.006525     -0.010207     -0.010129
      0.77334      1.10025      3.13802         0.004616      0.002729      0.016196
      0.86302     -1.86007      9.83799        -0.011341     -0.000138      0.001392
      0.88253      1.44264      6.63431         0.005710      0.013791     -0.012917
      1.51968     -4.92648      9.81216         0.012241     -0.000863     -0.002642
      1.92512     -1.11357      7.56369        -0.003123      0.018766      0.009555
      1.99492     -0.54124      4.84545         0.005336     -0.005671      0.001741
     -2.09378      1.03230     12.23217        -0.005632     -0.003683     -0.008746
     -5.84587     -1.33004      7.22881         0.005980      0.003549     -0.006475
     -1.71901      6.00352      7.13381         0.012125      0.012084      0.001794
      3.40140      1.21652      3.46263         0.002952      0.015911      0.006956
      3.71174      0.90344      6.58635         0.007385      0.004046     -0.001867
      4.55435      3.38590      6.99246         0.013823     -0.000947      0.002049
     -4.60019     -1.84149      8.13991         0.002782      0.007450      0.001779
     -1.85981     -0.27036      8.19629         0.010343     -0.004868      0.001080
     -1.85729     -0.31957     11.36108         0.007724     -0.010403     -0.002955
     -0.65538      5.03020      6.36853         0.000948      0.006230     -0.004383
     -0.61811      1.97395      6.46809         0.000952      0.010476     -0.001700
     -0.57736      1.97687      3.35256         0.006962      0.005849      0.006729
      0.73100     -1.94039      8.22835         0.003930      0.006787      0.000261
      0.75616     -1.94413     11.44384         0.004818      0.000593      0.004131
      0.91588     -4.99346      8.31416         0.016546      0.008384     -0.005003
      2.11830      0.26751      3.35160         0.016100      0.011803      0.010742
      4.95307      1.88155      6.46175         0.019858     -0.000311     -0.004657
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18814990 eV

  ML energy  without entropy=     -320.18814990  ML energy(sigma->0) =     -320.18814990

      MLFF:  cpu time      0.0112: real time      0.0116
     LOOP+:  cpu time      0.0112: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.18881295 E(eV): -.32018815E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      664  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.78689   -12.81378   -12.27371     1.50865    -0.73182     0.11557
  in kB     -25.46289   -25.51645   -24.44099     3.00422    -1.45729     0.23014
  external pressure =      -25.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.14 kB
  Total+kin.   -25.463     -25.516     -24.441       3.004      -1.457       0.230
  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)
 -----------------------------------------------------------------------------------
      2.14040      0.26661      6.57220         0.007145      0.016464     -0.000498
     -4.04169      2.47631      9.39509        -0.124477     -0.035495     -0.079434
      1.35900     -1.88285      4.83966        -0.036550      0.014503     -0.001400
      0.33771     -1.77884      5.22918        -0.008518      0.009987     -0.000497
      1.34661     -2.27057      3.81990        -0.012182      0.003700     -0.000458
      1.95804     -2.52533      5.49168        -0.013900     -0.001196     -0.000559
     -1.05721      5.10568      4.80563        -0.006349      0.003605     -0.001089
     -4.20119     -3.38204      7.78001         0.003635      0.003794      0.003042
     -3.33166     -0.87116      7.87345        -0.000930      0.009503      0.006994
     -1.70980      0.08212      9.78780         0.014130     -0.005308     -0.000319
     -1.73578      1.32957      2.43376         0.010959     -0.001657     -0.002563
     -1.68859      1.09474      7.33596         0.011169      0.000128      0.006158
     -1.07204      1.92295      4.89664        -0.007848      0.005336      0.000646
     -0.78186      3.53032      6.97137        -0.007345      0.004730      0.000073
     -0.73562     -1.36321      7.76128        -0.002861     -0.010704     -0.007062
     -0.52605     -1.05962     11.92508         0.002415     -0.003535      0.009418
     -4.74104      1.64014      9.73979        -0.002808     -0.110822      0.068995
      0.76382     -3.49442      7.71877         0.027400      0.005862     -0.004282
      0.85279      5.55917      6.64454         0.006525     -0.010204     -0.010116
      0.77337      1.10027      3.13813         0.004603      0.002735      0.016104
      0.86295     -1.86007      9.83800        -0.011290     -0.000153      0.001388
      0.88257      1.44273      6.63422         0.005721      0.013770     -0.012892
      1.51976     -4.92649      9.81214         0.012200     -0.000833     -0.002656
      1.92510     -1.11344      7.56375        -0.003128      0.018710      0.009524
      1.99495     -0.54128      4.84546         0.005200     -0.005693      0.001731
     -2.09382      1.03228     12.23211        -0.005664     -0.003673     -0.008728
     -5.84583     -1.33001      7.22877         0.005971      0.003559     -0.006458
     -1.71893      6.00361      7.13383         0.012092      0.012017      0.001816
      3.40142      1.21663      3.46267         0.002920      0.015821      0.007001
      3.71179      0.90346      6.58634         0.007374      0.004014     -0.001902
      4.55444      3.38589      6.99247         0.013780     -0.000937      0.002039
     -4.60018     -1.84146      8.13992         0.002778      0.007483      0.001803
     -1.85977     -0.27037      8.19630         0.010316     -0.004812      0.001099
     -1.85726     -0.31961     11.36107         0.007696     -0.010363     -0.002949
     -0.65538      5.03022      6.36851         0.000957      0.006221     -0.004375
     -0.61811      1.97399      6.46808         0.000984      0.010437     -0.001720
     -0.57733      1.97689      3.35259         0.006951      0.005849      0.006695
      0.73102     -1.94037      8.22835         0.003899      0.006769      0.000265
      0.75618     -1.94413     11.44385         0.004820      0.000608      0.004119
      0.91594     -4.99343      8.31414         0.016421      0.008355     -0.004995
      2.11836      0.26756      3.35164         0.015994      0.011721      0.010729
      4.95315      1.88154      6.46173         0.019795     -0.000296     -0.004686
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18853979 eV

  ML energy  without entropy=     -320.18853979  ML energy(sigma->0) =     -320.18853979

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.19070065 E(eV): -.32018854E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      665  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.79097   -12.82170   -12.27617     1.50729    -0.73148     0.11638
  in kB     -25.47102   -25.53222   -24.44589     3.00151    -1.45663     0.23176
  external pressure =      -25.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.15 kB
  Total+kin.   -25.471     -25.532     -24.446       3.002      -1.457       0.232
  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)
 -----------------------------------------------------------------------------------
      2.14043      0.26667      6.57220         0.007124      0.016390     -0.000539
     -4.04278      2.47600      9.39439        -0.124182     -0.035539     -0.079350
      1.35868     -1.88272      4.83965        -0.036566      0.014453     -0.001402
      0.33741     -1.77849      5.22916        -0.008533      0.009969     -0.000529
      1.34618     -2.27044      3.81989        -0.012148      0.003674     -0.000454
      1.95756     -2.52537      5.49166        -0.013914     -0.001185     -0.000530
     -1.05725      5.10571      4.80562        -0.006351      0.003655     -0.001080
     -4.20116     -3.38202      7.78003         0.003637      0.003809      0.003086
     -3.33166     -0.87110      7.87350        -0.000923      0.009501      0.006975
     -1.70971      0.08208      9.78779         0.014075     -0.005245     -0.000311
     -1.73571      1.32956      2.43375         0.010941     -0.001621     -0.002590
     -1.68852      1.09474      7.33600         0.011161      0.000146      0.006152
     -1.07209      1.92298      4.89664        -0.007820      0.005269      0.000633
     -0.78191      3.53035      6.97137        -0.007328      0.004712      0.000038
     -0.73564     -1.36328      7.76123        -0.002860     -0.010656     -0.007017
     -0.52604     -1.05965     11.92515         0.002422     -0.003497      0.009376
     -4.74106      1.63940      9.74025        -0.002268     -0.110532      0.069074
      0.76400     -3.49438      7.71875         0.027260      0.005846     -0.004275
      0.85283      5.55910      6.64447         0.006526     -0.010202     -0.010104
      0.77340      1.10028      3.13824         0.004590      0.002740      0.016012
      0.86287     -1.86007      9.83801        -0.011239     -0.000167      0.001384
      0.88260      1.44282      6.63413         0.005732      0.013749     -0.012865
      1.51984     -4.92649      9.81212         0.012160     -0.000802     -0.002669
      1.92508     -1.11332      7.56381        -0.003133      0.018654      0.009492
      1.99499     -0.54132      4.84547         0.005063     -0.005715      0.001722
     -2.09385      1.03225     12.23205        -0.005697     -0.003662     -0.008710
     -5.84579     -1.32999      7.22872         0.005962      0.003568     -0.006441
     -1.71885      6.00369      7.13384         0.012059      0.011950      0.001837
      3.40144      1.21673      3.46272         0.002889      0.015732      0.007047
      3.71183      0.90349      6.58633         0.007364      0.003983     -0.001936
      4.55453      3.38589      6.99248         0.013737     -0.000928      0.002029
     -4.60017     -1.84143      8.13992         0.002775      0.007516      0.001825
     -1.85973     -0.27039      8.19630         0.010290     -0.004756      0.001117
     -1.85724     -0.31964     11.36106         0.007668     -0.010322     -0.002944
     -0.65538      5.03025      6.36850         0.000965      0.006211     -0.004368
     -0.61811      1.97403      6.46808         0.001016      0.010398     -0.001740
     -0.57731      1.97692      3.35261         0.006940      0.005848      0.006660
      0.73103     -1.94034      8.22835         0.003867      0.006751      0.000269
      0.75620     -1.94413     11.44387         0.004822      0.000622      0.004107
      0.91600     -4.99340      8.31412         0.016297      0.008326     -0.004986
      2.11842      0.26760      3.35168         0.015888      0.011639      0.010716
      4.95322      1.88154      6.46172         0.019732     -0.000280     -0.004715
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18892875 eV

  ML energy  without entropy=     -320.18892875  ML energy(sigma->0) =     -320.18892875

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.19258772 E(eV): -.32018893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      666  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.79505   -12.82962   -12.27861     1.50591    -0.73114     0.11720
  in kB     -25.47916   -25.54799   -24.45075     2.99877    -1.45595     0.23338
  external pressure =      -25.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.16 kB
  Total+kin.   -25.479     -25.548     -24.451       2.999      -1.456       0.234
  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)
 -----------------------------------------------------------------------------------
      2.14046      0.26674      6.57220         0.007104      0.016316     -0.000580
     -4.04388      2.47569      9.39369        -0.123887     -0.035585     -0.079267
      1.35836     -1.88259      4.83963        -0.036581      0.014404     -0.001404
      0.33711     -1.77814      5.22914        -0.008548      0.009950     -0.000560
      1.34575     -2.27031      3.81987        -0.012115      0.003648     -0.000450
      1.95707     -2.52541      5.49163        -0.013929     -0.001174     -0.000502
     -1.05729      5.10573      4.80561        -0.006352      0.003705     -0.001071
     -4.20114     -3.38199      7.78005         0.003638      0.003824      0.003131
     -3.33167     -0.87103      7.87354        -0.000917      0.009498      0.006957
     -1.70961      0.08205      9.78779         0.014020     -0.005182     -0.000303
     -1.73564      1.32955      2.43373         0.010922     -0.001586     -0.002616
     -1.68845      1.09474      7.33604         0.011153      0.000164      0.006146
     -1.07214      1.92302      4.89665        -0.007792      0.005203      0.000621
     -0.78195      3.53038      6.97137        -0.007311      0.004694      0.000002
     -0.73566     -1.36335      7.76118        -0.002859     -0.010609     -0.006972
     -0.52602     -1.05967     11.92521         0.002430     -0.003459      0.009335
     -4.74109      1.63867      9.74070        -0.001731     -0.110242      0.069152
      0.76419     -3.49434      7.71872         0.027120      0.005829     -0.004267
      0.85287      5.55904      6.64440         0.006526     -0.010199     -0.010091
      0.77343      1.10030      3.13835         0.004578      0.002745      0.015919
      0.86280     -1.86007      9.83801        -0.011188     -0.000181      0.001380
      0.88264      1.44291      6.63405         0.005743      0.013728     -0.012839
      1.51992     -4.92650      9.81211         0.012121     -0.000772     -0.002682
      1.92506     -1.11319      7.56388        -0.003138      0.018598      0.009461
      1.99503     -0.54135      4.84548         0.004928     -0.005738      0.001712
     -2.09389      1.03223     12.23200        -0.005729     -0.003652     -0.008691
     -5.84575     -1.32997      7.22868         0.005954      0.003577     -0.006424
     -1.71877      6.00376      7.13385         0.012026      0.011883      0.001859
      3.40146      1.21684      3.46276         0.002857      0.015643      0.007093
      3.71188      0.90352      6.58631         0.007353      0.003952     -0.001969
      4.55463      3.38588      6.99250         0.013694     -0.000919      0.002018
     -4.60015     -1.84140      8.13993         0.002771      0.007548      0.001848
     -1.85969     -0.27041      8.19631         0.010263     -0.004700      0.001136
     -1.85721     -0.31968     11.36105         0.007640     -0.010281     -0.002938
     -0.65537      5.03027      6.36848         0.000974      0.006202     -0.004361
     -0.61810      1.97407      6.46807         0.001047      0.010360     -0.001759
     -0.57728      1.97694      3.35264         0.006929      0.005848      0.006624
      0.73105     -1.94032      8.22835         0.003837      0.006732      0.000274
      0.75622     -1.94413     11.44388         0.004824      0.000637      0.004095
      0.91607     -4.99337      8.31410         0.016173      0.008297     -0.004978
      2.11848      0.26765      3.35172         0.015783      0.011558      0.010704
      4.95330      1.88154      6.46170         0.019669     -0.000265     -0.004743
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18931681 eV

  ML energy  without entropy=     -320.18931681  ML energy(sigma->0) =     -320.18931681

      MLFF:  cpu time      0.0097: real time      0.0170
     LOOP+:  cpu time      0.0097: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.19447416 E(eV): -.32018932E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      667  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.79915   -12.83754   -12.28104     1.50453    -0.73080     0.11801
  in kB     -25.48731   -25.56377   -24.45559     2.99601    -1.45526     0.23500
  external pressure =      -25.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.17 kB
  Total+kin.   -25.487     -25.564     -24.455       2.996      -1.455       0.235
  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)
 -----------------------------------------------------------------------------------
      2.14048      0.26680      6.57220         0.007083      0.016242     -0.000621
     -4.04498      2.47537      9.39299        -0.123591     -0.035632     -0.079184
      1.35804     -1.88246      4.83962        -0.036595      0.014356     -0.001405
      0.33681     -1.77778      5.22913        -0.008563      0.009932     -0.000591
      1.34532     -2.27018      3.81986        -0.012082      0.003622     -0.000444
      1.95658     -2.52545      5.49161        -0.013943     -0.001163     -0.000474
     -1.05734      5.10575      4.80561        -0.006353      0.003754     -0.001063
     -4.20112     -3.38197      7.78007         0.003639      0.003838      0.003174
     -3.33167     -0.87097      7.87359        -0.000910      0.009494      0.006938
     -1.70952      0.08201      9.78779         0.013966     -0.005120     -0.000295
     -1.73557      1.32954      2.43371         0.010902     -0.001550     -0.002641
     -1.68837      1.09474      7.33608         0.011145      0.000182      0.006140
     -1.07219      1.92306      4.89665        -0.007764      0.005137      0.000609
     -0.78200      3.53041      6.97137        -0.007294      0.004676     -0.000034
     -0.73568     -1.36342      7.76114        -0.002857     -0.010561     -0.006927
     -0.52601     -1.05969     11.92527         0.002437     -0.003422      0.009294
     -4.74110      1.63794      9.74116        -0.001197     -0.109951      0.069228
      0.76437     -3.49430      7.71869         0.026980      0.005813     -0.004259
      0.85292      5.55897      6.64434         0.006527     -0.010196     -0.010079
      0.77346      1.10032      3.13845         0.004565      0.002750      0.015827
      0.86272     -1.86007      9.83802        -0.011136     -0.000195      0.001376
      0.88268      1.44300      6.63396         0.005754      0.013707     -0.012813
      1.52001     -4.92651      9.81209         0.012081     -0.000741     -0.002695
      1.92504     -1.11307      7.56394        -0.003143      0.018543      0.009430
      1.99506     -0.54139      4.84549         0.004793     -0.005760      0.001702
     -2.09393      1.03220     12.23194        -0.005761     -0.003641     -0.008673
     -5.84571     -1.32994      7.22864         0.005945      0.003587     -0.006407
     -1.71869      6.00384      7.13386         0.011993      0.011817      0.001881
      3.40148      1.21694      3.46281         0.002826      0.015554      0.007138
      3.71193      0.90355      6.58630         0.007342      0.003920     -0.002003
      4.55472      3.38588      6.99251         0.013650     -0.000910      0.002008
     -4.60014     -1.84137      8.13994         0.002767      0.007580      0.001870
     -1.85965     -0.27043      8.19631         0.010236     -0.004645      0.001154
     -1.85718     -0.31972     11.36104         0.007612     -0.010239     -0.002933
     -0.65537      5.03029      6.36846         0.000983      0.006193     -0.004354
     -0.61810      1.97411      6.46806         0.001078      0.010321     -0.001779
     -0.57725      1.97696      3.35266         0.006918      0.005847      0.006589
      0.73106     -1.94029      8.22835         0.003806      0.006714      0.000278
      0.75623     -1.94413     11.44390         0.004825      0.000652      0.004083
      0.91613     -4.99334      8.31408         0.016050      0.008268     -0.004969
      2.11854      0.26769      3.35176         0.015678      0.011477      0.010691
      4.95337      1.88154      6.46168         0.019606     -0.000249     -0.004771
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.18970395 eV

  ML energy  without entropy=     -320.18970395  ML energy(sigma->0) =     -320.18970395

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.19635998 E(eV): -.32018970E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      668  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.80325   -12.84546   -12.28346     1.50313    -0.73045     0.11883
  in kB     -25.49548   -25.57954   -24.46040     2.99323    -1.45456     0.23662
  external pressure =      -25.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.18 kB
  Total+kin.   -25.495     -25.579     -24.460       2.993      -1.455       0.237
  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)
 -----------------------------------------------------------------------------------
      2.14051      0.26686      6.57220         0.007063      0.016168     -0.000661
     -4.04607      2.47506      9.39229        -0.123296     -0.035680     -0.079102
      1.35772     -1.88234      4.83961        -0.036609      0.014309     -0.001406
      0.33651     -1.77743      5.22911        -0.008577      0.009914     -0.000622
      1.34489     -2.27005      3.81984        -0.012049      0.003595     -0.000439
      1.95609     -2.52550      5.49160        -0.013957     -0.001152     -0.000447
     -1.05738      5.10578      4.80560        -0.006353      0.003803     -0.001054
     -4.20109     -3.38194      7.78009         0.003640      0.003853      0.003218
     -3.33168     -0.87091      7.87363        -0.000903      0.009491      0.006919
     -1.70943      0.08198      9.78779         0.013911     -0.005059     -0.000287
     -1.73549      1.32953      2.43370         0.010883     -0.001515     -0.002667
     -1.68830      1.09474      7.33612         0.011136      0.000199      0.006133
     -1.07225      1.92309      4.89666        -0.007735      0.005071      0.000596
     -0.78205      3.53045      6.97137        -0.007277      0.004658     -0.000069
     -0.73570     -1.36349      7.76109        -0.002856     -0.010513     -0.006882
     -0.52599     -1.05972     11.92533         0.002444     -0.003384      0.009253
     -4.74112      1.63720      9.74162        -0.000666     -0.109658      0.069304
      0.76455     -3.49426      7.71866         0.026840      0.005796     -0.004251
      0.85296      5.55890      6.64427         0.006527     -0.010193     -0.010066
      0.77349      1.10034      3.13856         0.004553      0.002754      0.015734
      0.86265     -1.86007      9.83803        -0.011085     -0.000209      0.001373
      0.88272      1.44309      6.63388         0.005765      0.013686     -0.012786
      1.52009     -4.92651      9.81207         0.012042     -0.000711     -0.002707
      1.92502     -1.11295      7.56400        -0.003147      0.018487      0.009399
      1.99509     -0.54143      4.84550         0.004659     -0.005783      0.001692
     -2.09397      1.03218     12.23188        -0.005792     -0.003631     -0.008654
     -5.84567     -1.32992      7.22860         0.005936      0.003596     -0.006389
     -1.71861      6.00392      7.13387         0.011961      0.011751      0.001902
      3.40150      1.21705      3.46286         0.002795      0.015465      0.007184
      3.71198      0.90357      6.58629         0.007331      0.003889     -0.002036
      4.55481      3.38587      6.99252         0.013607     -0.000900      0.001998
     -4.60013     -1.84135      8.13994         0.002763      0.007612      0.001892
     -1.85961     -0.27045      8.19631         0.010209     -0.004589      0.001172
     -1.85715     -0.31976     11.36103         0.007584     -0.010198     -0.002928
     -0.65537      5.03032      6.36845         0.000991      0.006184     -0.004346
     -0.61810      1.97414      6.46806         0.001109      0.010282     -0.001798
     -0.57723      1.97698      3.35269         0.006907      0.005847      0.006554
      0.73108     -1.94027      8.22835         0.003775      0.006696      0.000283
      0.75625     -1.94412     11.44392         0.004827      0.000667      0.004071
      0.91619     -4.99330      8.31407         0.015928      0.008239     -0.004960
      2.11860      0.26773      3.35180         0.015574      0.011396      0.010678
      4.95345      1.88154      6.46166         0.019542     -0.000233     -0.004799
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19009019 eV

  ML energy  without entropy=     -320.19009019  ML energy(sigma->0) =     -320.19009019

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.19824518 E(eV): -.32019009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      669  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.80741   -12.85340   -12.28591     1.50175    -0.73006     0.11959
  in kB     -25.50376   -25.59534   -24.46528     2.99047    -1.45380     0.23815
  external pressure =      -25.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.19 kB
  Total+kin.   -25.503     -25.595     -24.465       2.991      -1.454       0.238
  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)
 -----------------------------------------------------------------------------------
      2.14054      0.26693      6.57219         0.007042      0.016095     -0.000701
     -4.04717      2.47475      9.39160        -0.123000     -0.035730     -0.079020
      1.35739     -1.88221      4.83960        -0.036623      0.014264     -0.001406
      0.33621     -1.77708      5.22909        -0.008590      0.009895     -0.000652
      1.34447     -2.26992      3.81982        -0.012016      0.003569     -0.000434
      1.95559     -2.52554      5.49158        -0.013971     -0.001141     -0.000419
     -1.05742      5.10580      4.80559        -0.006353      0.003852     -0.001045
     -4.20107     -3.38192      7.78011         0.003641      0.003867      0.003260
     -3.33169     -0.87084      7.87368        -0.000897      0.009487      0.006900
     -1.70933      0.08194      9.78779         0.013856     -0.004999     -0.000279
     -1.73542      1.32952      2.43368         0.010863     -0.001480     -0.002692
     -1.68822      1.09474      7.33616         0.011127      0.000216      0.006127
     -1.07230      1.92312      4.89666        -0.007707      0.005005      0.000584
     -0.78210      3.53048      6.97137        -0.007269      0.004645     -0.000114
     -0.73571     -1.36356      7.76104        -0.002854     -0.010466     -0.006837
     -0.52597     -1.05974     11.92540         0.002451     -0.003346      0.009211
     -4.74113      1.63647      9.74208        -0.000138     -0.109365      0.069378
      0.76473     -3.49422      7.71863         0.026701      0.005780     -0.004243
      0.85300      5.55883      6.64420         0.006527     -0.010190     -0.010053
      0.77352      1.10036      3.13866         0.004541      0.002759      0.015642
      0.86257     -1.86008      9.83804        -0.011034     -0.000222      0.001369
      0.88276      1.44318      6.63379         0.005775      0.013665     -0.012759
      1.52017     -4.92652      9.81205         0.012003     -0.000680     -0.002720
      1.92499     -1.11282      7.56407        -0.003152      0.018431      0.009367
      1.99513     -0.54147      4.84552         0.004525     -0.005805      0.001682
     -2.09400      1.03216     12.23182        -0.005824     -0.003620     -0.008635
     -5.84563     -1.32990      7.22855         0.005926      0.003605     -0.006372
     -1.71853      6.00400      7.13389         0.011928      0.011686      0.001923
      3.40152      1.21715      3.46290         0.002764      0.015377      0.007230
      3.71203      0.90360      6.58627         0.007320      0.003858     -0.002068
      4.55490      3.38586      6.99254         0.013563     -0.000891      0.001988
     -4.60012     -1.84132      8.13995         0.002760      0.007643      0.001914
     -1.85957     -0.27046      8.19632         0.010182     -0.004534      0.001190
     -1.85712     -0.31980     11.36102         0.007565     -0.010162     -0.002913
     -0.65536      5.03034      6.36843         0.001000      0.006174     -0.004339
     -0.61809      1.97418      6.46805         0.001140      0.010243     -0.001818
     -0.57720      1.97700      3.35271         0.006897      0.005846      0.006518
      0.73109     -1.94024      8.22835         0.003745      0.006678      0.000287
      0.75627     -1.94412     11.44393         0.004828      0.000682      0.004060
      0.91625     -4.99327      8.31405         0.015806      0.008210     -0.004950
      2.11866      0.26778      3.35184         0.015470      0.011316      0.010665
      4.95352      1.88154      6.46164         0.019479     -0.000217     -0.004826
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19047552 eV

  ML energy  without entropy=     -320.19047552  ML energy(sigma->0) =     -320.19047552

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.20012975 E(eV): -.32019048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      670  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.81153   -12.86132   -12.28829     1.50033    -0.72970     0.12041
  in kB     -25.51196   -25.61111   -24.47003     2.98764    -1.45308     0.23977
  external pressure =      -25.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.20 kB
  Total+kin.   -25.512     -25.611     -24.470       2.988      -1.453       0.240
  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)
 -----------------------------------------------------------------------------------
      2.14057      0.26699      6.57219         0.007022      0.016022     -0.000740
     -4.04826      2.47443      9.39090        -0.122704     -0.035781     -0.078939
      1.35707     -1.88208      4.83958        -0.036637      0.014219     -0.001406
      0.33591     -1.77673      5.22907        -0.008603      0.009877     -0.000682
      1.34404     -2.26979      3.81981        -0.011983      0.003543     -0.000429
      1.95510     -2.52558      5.49156        -0.013984     -0.001130     -0.000391
     -1.05746      5.10583      4.80558        -0.006354      0.003900     -0.001037
     -4.20104     -3.38189      7.78013         0.003642      0.003881      0.003302
     -3.33169     -0.87078      7.87373        -0.000890      0.009482      0.006881
     -1.70924      0.08191      9.78778         0.013802     -0.004939     -0.000271
     -1.73535      1.32951      2.43366         0.010843     -0.001445     -0.002716
     -1.68815      1.09474      7.33621         0.011118      0.000234      0.006119
     -1.07235      1.92316      4.89667        -0.007678      0.004939      0.000571
     -0.78215      3.53051      6.97137        -0.007252      0.004627     -0.000150
     -0.73573     -1.36363      7.76100        -0.002853     -0.010418     -0.006792
     -0.52596     -1.05976     11.92546         0.002459     -0.003309      0.009170
     -4.74114      1.63574      9.74254         0.000386     -0.109070      0.069451
      0.76491     -3.49419      7.71860         0.026562      0.005763     -0.004234
      0.85305      5.55877      6.64413         0.006528     -0.010187     -0.010041
      0.77355      1.10037      3.13877         0.004529      0.002764      0.015549
      0.86250     -1.86008      9.83805        -0.010982     -0.000235      0.001365
      0.88279      1.44328      6.63371         0.005785      0.013644     -0.012732
      1.52025     -4.92652      9.81204         0.011964     -0.000649     -0.002732
      1.92497     -1.11270      7.56413        -0.003156      0.018375      0.009336
      1.99516     -0.54150      4.84553         0.004393     -0.005827      0.001673
     -2.09404      1.03213     12.23177        -0.005855     -0.003610     -0.008615
     -5.84559     -1.32987      7.22851         0.005917      0.003614     -0.006355
     -1.71845      6.00408      7.13390         0.011896      0.011621      0.001945
      3.40154      1.21725      3.46295         0.002734      0.015289      0.007276
      3.71208      0.90362      6.58626         0.007308      0.003827     -0.002101
      4.55499      3.38586      6.99255         0.013519     -0.000882      0.001978
     -4.60011     -1.84129      8.13996         0.002756      0.007674      0.001935
     -1.85954     -0.27048      8.19632         0.010156     -0.004479      0.001208
     -1.85709     -0.31984     11.36101         0.007536     -0.010120     -0.002908
     -0.65536      5.03036      6.36842         0.001009      0.006166     -0.004333
     -0.61809      1.97422      6.46804         0.001170      0.010205     -0.001837
     -0.57718      1.97703      3.35274         0.006886      0.005845      0.006483
      0.73111     -1.94022      8.22835         0.003715      0.006660      0.000292
      0.75629     -1.94412     11.44395         0.004830      0.000696      0.004048
      0.91631     -4.99324      8.31403         0.015685      0.008182     -0.004940
      2.11872      0.26782      3.35188         0.015367      0.011236      0.010652
      4.95360      1.88154      6.46163         0.019416     -0.000201     -0.004853
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19085996 eV

  ML energy  without entropy=     -320.19085996  ML energy(sigma->0) =     -320.19085996

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.20201371 E(eV): -.32019086E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      671  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.81565   -12.86923   -12.29066     1.49889    -0.72934     0.12122
  in kB     -25.52018   -25.62688   -24.47475     2.98478    -1.45235     0.24140
  external pressure =      -25.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.21 kB
  Total+kin.   -25.520     -25.627     -24.475       2.985      -1.452       0.242
  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)
 -----------------------------------------------------------------------------------
      2.14060      0.26706      6.57219         0.007001      0.015950     -0.000779
     -4.04935      2.47411      9.39019        -0.122408     -0.035834     -0.078858
      1.35675     -1.88196      4.83957        -0.036651      0.014174     -0.001406
      0.33560     -1.77638      5.22904        -0.008616      0.009858     -0.000712
      1.34361     -2.26967      3.81979        -0.011950      0.003517     -0.000425
      1.95460     -2.52562      5.49155        -0.013996     -0.001119     -0.000363
     -1.05751      5.10585      4.80558        -0.006353      0.003947     -0.001029
     -4.20102     -3.38187      7.78015         0.003642      0.003894      0.003344
     -3.33170     -0.87072      7.87377        -0.000883      0.009478      0.006862
     -1.70915      0.08188      9.78778         0.013747     -0.004880     -0.000263
     -1.73528      1.32950      2.43364         0.010823     -0.001410     -0.002741
     -1.68808      1.09474      7.33625         0.011109      0.000251      0.006112
     -1.07240      1.92319      4.89667        -0.007649      0.004874      0.000559
     -0.78220      3.53054      6.97137        -0.007235      0.004608     -0.000185
     -0.73575     -1.36370      7.76095        -0.002851     -0.010371     -0.006747
     -0.52594     -1.05979     11.92552         0.002466     -0.003271      0.009129
     -4.74114      1.63502      9.74300         0.000908     -0.108775      0.069523
      0.76508     -3.49415      7.71858         0.026423      0.005747     -0.004226
      0.85309      5.55870      6.64407         0.006528     -0.010184     -0.010028
      0.77358      1.10039      3.13887         0.004517      0.002769      0.015456
      0.86243     -1.86008      9.83806        -0.010931     -0.000248      0.001362
      0.88283      1.44337      6.63362         0.005796      0.013623     -0.012705
      1.52033     -4.92653      9.81202         0.011925     -0.000619     -0.002743
      1.92495     -1.11258      7.56419        -0.003161      0.018320      0.009305
      1.99519     -0.54154      4.84554         0.004261     -0.005848      0.001663
     -2.09408      1.03211     12.23171        -0.005885     -0.003600     -0.008596
     -5.84555     -1.32985      7.22847         0.005908      0.003624     -0.006337
     -1.71838      6.00416      7.13391         0.011864      0.011556      0.001966
      3.40156      1.21736      3.46300         0.002703      0.015201      0.007322
      3.71213      0.90365      6.58625         0.007297      0.003796     -0.002133
      4.55508      3.38585      6.99256         0.013475     -0.000872      0.001968
     -4.60010     -1.84126      8.13996         0.002752      0.007704      0.001956
     -1.85950     -0.27050      8.19633         0.010129     -0.004425      0.001226
     -1.85706     -0.31988     11.36099         0.007507     -0.010078     -0.002904
     -0.65535      5.03039      6.36840         0.001017      0.006157     -0.004326
     -0.61808      1.97426      6.46804         0.001200      0.010166     -0.001857
     -0.57715      1.97705      3.35276         0.006875      0.005843      0.006447
      0.73112     -1.94019      8.22835         0.003684      0.006642      0.000297
      0.75631     -1.94412     11.44396         0.004831      0.000711      0.004036
      0.91637     -4.99321      8.31401         0.015564      0.008153     -0.004930
      2.11878      0.26786      3.35192         0.015264      0.011156      0.010639
      4.95367      1.88154      6.46161         0.019353     -0.000185     -0.004879
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19124351 eV

  ML energy  without entropy=     -320.19124351  ML energy(sigma->0) =     -320.19124351

      MLFF:  cpu time      0.0099: real time      0.0229
     LOOP+:  cpu time      0.0099: real time      0.0229

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.20389704 E(eV): -.32019124E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      672  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.81979   -12.87715   -12.29302     1.49744    -0.72897     0.12204
  in kB     -25.52841   -25.64264   -24.47944     2.98190    -1.45162     0.24302
  external pressure =      -25.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.22 kB
  Total+kin.   -25.528     -25.642     -24.479       2.982      -1.452       0.243
  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)
 -----------------------------------------------------------------------------------
      2.14062      0.26712      6.57219         0.006981      0.015877     -0.000817
     -4.05044      2.47380      9.38949        -0.122112     -0.035888     -0.078778
      1.35642     -1.88183      4.83956        -0.036664      0.014130     -0.001406
      0.33530     -1.77603      5.22902        -0.008629      0.009840     -0.000742
      1.34318     -2.26954      3.81978        -0.011918      0.003491     -0.000420
      1.95411     -2.52566      5.49153        -0.014008     -0.001109     -0.000336
     -1.05755      5.10588      4.80557        -0.006353      0.003994     -0.001021
     -4.20100     -3.38184      7.78018         0.003642      0.003908      0.003385
     -3.33170     -0.87065      7.87382        -0.000876      0.009473      0.006843
     -1.70906      0.08184      9.78778         0.013693     -0.004822     -0.000255
     -1.73520      1.32949      2.43362         0.010803     -0.001376     -0.002765
     -1.68800      1.09474      7.33629         0.011100      0.000267      0.006104
     -1.07245      1.92323      4.89667        -0.007620      0.004808      0.000546
     -0.78224      3.53057      6.97137        -0.007217      0.004588     -0.000219
     -0.73577     -1.36377      7.76091        -0.002849     -0.010323     -0.006703
     -0.52593     -1.05981     11.92558         0.002473     -0.003234      0.009089
     -4.74114      1.63429      9.74346         0.001426     -0.108478      0.069593
      0.76526     -3.49411      7.71855         0.026285      0.005730     -0.004217
      0.85313      5.55863      6.64400         0.006528     -0.010180     -0.010015
      0.77361      1.10041      3.13898         0.004505      0.002774      0.015363
      0.86235     -1.86008      9.83807        -0.010880     -0.000261      0.001358
      0.88287      1.44346      6.63354         0.005806      0.013602     -0.012677
      1.52041     -4.92653      9.81200         0.011887     -0.000589     -0.002755
      1.92493     -1.11246      7.56425        -0.003165      0.018264      0.009274
      1.99522     -0.54158      4.84555         0.004130     -0.005869      0.001653
     -2.09412      1.03208     12.23165        -0.005915     -0.003590     -0.008576
     -5.84552     -1.32983      7.22843         0.005898      0.003633     -0.006319
     -1.71830      6.00424      7.13392         0.011832      0.011491      0.001987
      3.40157      1.21746      3.46305         0.002673      0.015114      0.007367
      3.71218      0.90368      6.58623         0.007286      0.003766     -0.002165
      4.55517      3.38585      6.99258         0.013430     -0.000863      0.001958
     -4.60009     -1.84123      8.13997         0.002748      0.007734      0.001976
     -1.85946     -0.27052      8.19633         0.010102     -0.004370      0.001244
     -1.85703     -0.31992     11.36098         0.007478     -0.010036     -0.002899
     -0.65535      5.03041      6.36838         0.001026      0.006149     -0.004319
     -0.61808      1.97430      6.46803         0.001230      0.010128     -0.001876
     -0.57712      1.97707      3.35279         0.006864      0.005842      0.006411
      0.73113     -1.94016      8.22836         0.003654      0.006624      0.000302
      0.75632     -1.94411     11.44398         0.004832      0.000726      0.004025
      0.91643     -4.99318      8.31399         0.015444      0.008125     -0.004920
      2.11883      0.26791      3.35196         0.015161      0.011077      0.010625
      4.95374      1.88154      6.46159         0.019290     -0.000169     -0.004906
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19162616 eV

  ML energy  without entropy=     -320.19162616  ML energy(sigma->0) =     -320.19162616

      MLFF:  cpu time      0.0107: real time      0.0119
     LOOP+:  cpu time      0.0107: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.20577976 E(eV): -.32019163E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      673  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.82393   -12.88507   -12.29536     1.49598    -0.72859     0.12285
  in kB     -25.53665   -25.65840   -24.48410     2.97900    -1.45087     0.24464
  external pressure =      -25.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.23 kB
  Total+kin.   -25.536     -25.658     -24.484       2.979      -1.451       0.245
  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)
 -----------------------------------------------------------------------------------
      2.14065      0.26718      6.57218         0.006961      0.015805     -0.000855
     -4.05153      2.47348      9.38879        -0.121815     -0.035943     -0.078699
      1.35610     -1.88170      4.83955        -0.036676      0.014085     -0.001405
      0.33499     -1.77568      5.22900        -0.008642      0.009822     -0.000771
      1.34276     -2.26941      3.81976        -0.011885      0.003466     -0.000415
      1.95361     -2.52570      5.49152        -0.014020     -0.001098     -0.000308
     -1.05759      5.10591      4.80556        -0.006352      0.004041     -0.001013
     -4.20097     -3.38181      7.78020         0.003642      0.003921      0.003425
     -3.33171     -0.87059      7.87386        -0.000869      0.009468      0.006823
     -1.70896      0.08181      9.78778         0.013638     -0.004764     -0.000248
     -1.73513      1.32948      2.43361         0.010782     -0.001342     -0.002788
     -1.68793      1.09475      7.33633         0.011091      0.000284      0.006097
     -1.07250      1.92326      4.89668        -0.007591      0.004743      0.000534
     -0.78229      3.53060      6.97136        -0.007200      0.004569     -0.000254
     -0.73579     -1.36384      7.76086        -0.002847     -0.010276     -0.006658
     -0.52591     -1.05983     11.92564         0.002480     -0.003197      0.009048
     -4.74114      1.63356      9.74392         0.001942     -0.108181      0.069662
      0.76544     -3.49407      7.71852         0.026147      0.005714     -0.004208
      0.85318      5.55856      6.64393         0.006528     -0.010177     -0.010002
      0.77364      1.10043      3.13908         0.004493      0.002779      0.015271
      0.86228     -1.86008      9.83808        -0.010828     -0.000274      0.001355
      0.88291      1.44355      6.63345         0.005816      0.013581     -0.012650
      1.52049     -4.92653      9.81198         0.011848     -0.000558     -0.002766
      1.92491     -1.11233      7.56432        -0.003169      0.018209      0.009243
      1.99525     -0.54162      4.84556         0.004000     -0.005890      0.001644
     -2.09416      1.03206     12.23159        -0.005946     -0.003580     -0.008556
     -5.84548     -1.32980      7.22838         0.005888      0.003642     -0.006302
     -1.71822      6.00431      7.13394         0.011800      0.011426      0.002008
      3.40159      1.21756      3.46310         0.002643      0.015027      0.007413
      3.71222      0.90370      6.58622         0.007275      0.003735     -0.002196
      4.55526      3.38584      6.99259         0.013386     -0.000854      0.001948
     -4.60008     -1.84120      8.13998         0.002744      0.007763      0.001997
     -1.85942     -0.27053      8.19634         0.010075     -0.004316      0.001262
     -1.85700     -0.31995     11.36097         0.007449     -0.009993     -0.002895
     -0.65535      5.03043      6.36837         0.001035      0.006140     -0.004313
     -0.61808      1.97434      6.46802         0.001259      0.010090     -0.001895
     -0.57710      1.97709      3.35281         0.006853      0.005840      0.006376
      0.73115     -1.94014      8.22836         0.003625      0.006606      0.000307
      0.75634     -1.94411     11.44399         0.004833      0.000741      0.004014
      0.91649     -4.99315      8.31397         0.015325      0.008097     -0.004909
      2.11889      0.26795      3.35200         0.015059      0.010998      0.010612
      4.95382      1.88154      6.46157         0.019227     -0.000153     -0.004932
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19200793 eV

  ML energy  without entropy=     -320.19200793  ML energy(sigma->0) =     -320.19200793

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.20766187 E(eV): -.32019201E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      674  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.82807   -12.89298   -12.29769     1.49451    -0.72821     0.12367
  in kB     -25.54491   -25.67416   -24.48873     2.97607    -1.45011     0.24626
  external pressure =      -25.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.24 kB
  Total+kin.   -25.545     -25.674     -24.489       2.976      -1.450       0.246
  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)
 -----------------------------------------------------------------------------------
      2.14068      0.26725      6.57218         0.006940      0.015734     -0.000892
     -4.05262      2.47316      9.38809        -0.121518     -0.035999     -0.078620
      1.35577     -1.88158      4.83953        -0.036688      0.014041     -0.001404
      0.33469     -1.77532      5.22897        -0.008655      0.009804     -0.000800
      1.34233     -2.26929      3.81975        -0.011853      0.003440     -0.000410
      1.95311     -2.52574      5.49150        -0.014032     -0.001087     -0.000281
     -1.05763      5.10593      4.80556        -0.006352      0.004087     -0.001005
     -4.20095     -3.38179      7.78022         0.003642      0.003934      0.003465
     -3.33172     -0.87053      7.87391        -0.000862      0.009462      0.006803
     -1.70887      0.08178      9.78778         0.013584     -0.004707     -0.000240
     -1.73506      1.32947      2.43359         0.010762     -0.001308     -0.002812
     -1.68785      1.09475      7.33637         0.011081      0.000300      0.006089
     -1.07255      1.92329      4.89668        -0.007561      0.004678      0.000521
     -0.78234      3.53063      6.97136        -0.007183      0.004551     -0.000289
     -0.73581     -1.36391      7.76082        -0.002845     -0.010228     -0.006613
     -0.52589     -1.05985     11.92570         0.002487     -0.003160      0.009007
     -4.74114      1.63284      9.74438         0.002454     -0.107882      0.069730
      0.76561     -3.49403      7.71849         0.026009      0.005697     -0.004199
      0.85322      5.55849      6.64387         0.006528     -0.010173     -0.009989
      0.77367      1.10045      3.13918         0.004482      0.002784      0.015178
      0.86221     -1.86008      9.83809        -0.010777     -0.000286      0.001351
      0.88295      1.44364      6.63337         0.005825      0.013560     -0.012622
      1.52057     -4.92654      9.81196         0.011810     -0.000528     -0.002777
      1.92489     -1.11221      7.56438        -0.003174      0.018153      0.009212
      1.99528     -0.54166      4.84557         0.003870     -0.005909      0.001634
     -2.09420      1.03203     12.23154        -0.005975     -0.003570     -0.008536
     -5.84544     -1.32978      7.22834         0.005879      0.003651     -0.006284
     -1.71814      6.00439      7.13395         0.011768      0.011362      0.002029
      3.40161      1.21766      3.46314         0.002613      0.014940      0.007459
      3.71227      0.90373      6.58621         0.007264      0.003705     -0.002228
      4.55535      3.38583      6.99260         0.013341     -0.000844      0.001939
     -4.60007     -1.84117      8.13999         0.002741      0.007792      0.002017
     -1.85938     -0.27055      8.19634         0.010048     -0.004262      0.001279
     -1.85698     -0.31999     11.36096         0.007420     -0.009951     -0.002890
     -0.65534      5.03046      6.36835         0.001043      0.006131     -0.004306
     -0.61807      1.97438      6.46802         0.001289      0.010051     -0.001915
     -0.57707      1.97711      3.35283         0.006842      0.005839      0.006340
      0.73116     -1.94011      8.22836         0.003595      0.006589      0.000312
      0.75636     -1.94411     11.44401         0.004833      0.000756      0.004002
      0.91655     -4.99312      8.31395         0.015206      0.008069     -0.004898
      2.11895      0.26799      3.35204         0.014958      0.010920      0.010598
      4.95389      1.88154      6.46155         0.019164     -0.000136     -0.004957
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19238881 eV

  ML energy  without entropy=     -320.19238881  ML energy(sigma->0) =     -320.19238881

      MLFF:  cpu time      0.0113: real time      0.0114
     LOOP+:  cpu time      0.0113: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.20954336 E(eV): -.32019239E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      675  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.83223   -12.90089   -12.29999     1.49303    -0.72783     0.12448
  in kB     -25.55318   -25.68992   -24.49333     2.97311    -1.44935     0.24789
  external pressure =      -25.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.25 kB
  Total+kin.   -25.553     -25.690     -24.493       2.973      -1.449       0.248
  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)
 -----------------------------------------------------------------------------------
      2.14071      0.26731      6.57218         0.006920      0.015662     -0.000929
     -4.05370      2.47284      9.38739        -0.121222     -0.036057     -0.078542
      1.35544     -1.88145      4.83952        -0.036699      0.013997     -0.001403
      0.33438     -1.77497      5.22895        -0.008668      0.009786     -0.000828
      1.34191     -2.26916      3.81973        -0.011821      0.003415     -0.000405
      1.95261     -2.52578      5.49149        -0.014043     -0.001076     -0.000254
     -1.05767      5.10596      4.80555        -0.006351      0.004133     -0.000997
     -4.20092     -3.38176      7.78024         0.003642      0.003947      0.003505
     -3.33172     -0.87047      7.87396        -0.000855      0.009457      0.006784
     -1.70878      0.08175      9.78778         0.013529     -0.004651     -0.000232
     -1.73499      1.32946      2.43357         0.010741     -0.001274     -0.002835
     -1.68778      1.09475      7.33641         0.011071      0.000316      0.006081
     -1.07260      1.92332      4.89668        -0.007532      0.004613      0.000509
     -0.78239      3.53066      6.97136        -0.007166      0.004532     -0.000324
     -0.73583     -1.36398      7.76077        -0.002843     -0.010181     -0.006569
     -0.52588     -1.05987     11.92576         0.002493     -0.003123      0.008967
     -4.74113      1.63211      9.74485         0.002963     -0.107582      0.069797
      0.76579     -3.49399      7.71846         0.025871      0.005681     -0.004189
      0.85327      5.55843      6.64380         0.006528     -0.010169     -0.009976
      0.77370      1.10047      3.13929         0.004470      0.002788      0.015085
      0.86213     -1.86008      9.83810        -0.010726     -0.000298      0.001348
      0.88299      1.44373      6.63328         0.005835      0.013538     -0.012594
      1.52064     -4.92654      9.81195         0.011772     -0.000497     -0.002788
      1.92487     -1.11209      7.56444        -0.003178      0.018098      0.009181
      1.99530     -0.54170      4.84558         0.003742     -0.005929      0.001624
     -2.09424      1.03201     12.23148        -0.006005     -0.003560     -0.008515
     -5.84540     -1.32975      7.22830         0.005869      0.003660     -0.006266
     -1.71806      6.00447      7.13396         0.011736      0.011298      0.002050
      3.40163      1.21776      3.46319         0.002583      0.014853      0.007505
      3.71232      0.90375      6.58619         0.007253      0.003674     -0.002259
      4.55544      3.38583      6.99262         0.013297     -0.000835      0.001929
     -4.60006     -1.84114      8.13999         0.002737      0.007821      0.002036
     -1.85934     -0.27057      8.19635         0.010021     -0.004209      0.001297
     -1.85695     -0.32003     11.36095         0.007391     -0.009909     -0.002885
     -0.65534      5.03048      6.36833         0.001052      0.006123     -0.004300
     -0.61807      1.97442      6.46801         0.001318      0.010013     -0.001934
     -0.57705      1.97714      3.35286         0.006831      0.005837      0.006304
      0.73118     -1.94009      8.22836         0.003565      0.006571      0.000317
      0.75638     -1.94410     11.44402         0.004834      0.000771      0.003991
      0.91661     -4.99309      8.31393         0.015088      0.008041     -0.004886
      2.11901      0.26803      3.35209         0.014857      0.010842      0.010585
      4.95396      1.88153      6.46153         0.019100     -0.000120     -0.004983
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19276881 eV

  ML energy  without entropy=     -320.19276881  ML energy(sigma->0) =     -320.19276881

      MLFF:  cpu time      0.0099: real time      0.0185
     LOOP+:  cpu time      0.0099: real time      0.0185

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.21142424 E(eV): -.32019277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      676  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.83639   -12.90880   -12.30229     1.49153    -0.72744     0.12530
  in kB     -25.56147   -25.70567   -24.49790     2.97014    -1.44857     0.24951
  external pressure =      -25.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.25 kB
  Total+kin.   -25.561     -25.706     -24.498       2.970      -1.449       0.250
  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)
 -----------------------------------------------------------------------------------
      2.14073      0.26737      6.57217         0.006900      0.015591     -0.000965
     -4.05479      2.47252      9.38669        -0.120925     -0.036116     -0.078464
      1.35512     -1.88133      4.83951        -0.036710      0.013952     -0.001402
      0.33407     -1.77462      5.22892        -0.008680      0.009769     -0.000856
      1.34149     -2.26904      3.81972        -0.011789      0.003389     -0.000400
      1.95211     -2.52582      5.49148        -0.014055     -0.001065     -0.000227
     -1.05772      5.10599      4.80554        -0.006349      0.004179     -0.000989
     -4.20090     -3.38174      7.78027         0.003641      0.003959      0.003544
     -3.33173     -0.87040      7.87400        -0.000848      0.009451      0.006764
     -1.70869      0.08171      9.78777         0.013475     -0.004595     -0.000225
     -1.73492      1.32945      2.43355         0.010720     -0.001240     -0.002858
     -1.68771      1.09475      7.33645         0.011061      0.000332      0.006072
     -1.07265      1.92335      4.89669        -0.007502      0.004549      0.000496
     -0.78244      3.53069      6.97136        -0.007149      0.004514     -0.000358
     -0.73585     -1.36405      7.76073        -0.002841     -0.010134     -0.006525
     -0.52586     -1.05990     11.92582         0.002499     -0.003086      0.008926
     -4.74111      1.63139      9.74531         0.003469     -0.107281      0.069862
      0.76596     -3.49395      7.71844         0.025734      0.005664     -0.004180
      0.85331      5.55836      6.64373         0.006528     -0.010165     -0.009963
      0.77373      1.10048      3.13939         0.004459      0.002793      0.014992
      0.86206     -1.86009      9.83811        -0.010674     -0.000310      0.001345
      0.88303      1.44382      6.63320         0.005844      0.013517     -0.012566
      1.52072     -4.92655      9.81193         0.011735     -0.000467     -0.002799
      1.92485     -1.11197      7.56450        -0.003181      0.018042      0.009150
      1.99533     -0.54174      4.84559         0.003614     -0.005948      0.001615
     -2.09428      1.03199     12.23142        -0.006034     -0.003550     -0.008495
     -5.84536     -1.32973      7.22826         0.005859      0.003670     -0.006248
     -1.71798      6.00454      7.13398         0.011705      0.011234      0.002070
      3.40165      1.21786      3.46324         0.002553      0.014767      0.007551
      3.71237      0.90378      6.58618         0.007241      0.003644     -0.002289
      4.55553      3.38582      6.99263         0.013252     -0.000825      0.001919
     -4.60005     -1.84111      8.14000         0.002733      0.007849      0.002055
     -1.85930     -0.27058      8.19635         0.009994     -0.004156      0.001313
     -1.85692     -0.32007     11.36094         0.007362     -0.009867     -0.002880
     -0.65534      5.03050      6.36832         0.001061      0.006114     -0.004293
     -0.61806      1.97445      6.46800         0.001347      0.009974     -0.001953
     -0.57702      1.97716      3.35288         0.006820      0.005834      0.006267
      0.73119     -1.94006      8.22836         0.003536      0.006553      0.000323
      0.75640     -1.94410     11.44404         0.004834      0.000787      0.003980
      0.91667     -4.99306      8.31392         0.014970      0.008013     -0.004875
      2.11907      0.26808      3.35213         0.014756      0.010764      0.010571
      4.95404      1.88153      6.46152         0.019037     -0.000103     -0.005008
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19314794 eV

  ML energy  without entropy=     -320.19314794  ML energy(sigma->0) =     -320.19314794

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.21330451 E(eV): -.32019315E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      677  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.84056   -12.91671   -12.30457     1.49003    -0.72704     0.12611
  in kB     -25.56977   -25.72142   -24.50244     2.96713    -1.44778     0.25113
  external pressure =      -25.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.26 kB
  Total+kin.   -25.569     -25.721     -24.502       2.967      -1.448       0.251
  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)
 -----------------------------------------------------------------------------------
      2.14076      0.26743      6.57217         0.006880      0.015521     -0.001001
     -4.05587      2.47220      9.38599        -0.120627     -0.036176     -0.078386
      1.35479     -1.88120      4.83950        -0.036721      0.013908     -0.001400
      0.33376     -1.77427      5.22889        -0.008692      0.009751     -0.000884
      1.34106     -2.26892      3.81970        -0.011758      0.003364     -0.000394
      1.95161     -2.52586      5.49147        -0.014066     -0.001054     -0.000201
     -1.05776      5.10601      4.80554        -0.006348      0.004224     -0.000981
     -4.20087     -3.38171      7.78029         0.003641      0.003972      0.003582
     -3.33173     -0.87034      7.87405        -0.000841      0.009445      0.006744
     -1.70860      0.08168      9.78777         0.013420     -0.004540     -0.000218
     -1.73484      1.32944      2.43353         0.010698     -0.001207     -0.002880
     -1.68763      1.09475      7.33649         0.011051      0.000347      0.006064
     -1.07271      1.92339      4.89669        -0.007472      0.004485      0.000483
     -0.78249      3.53072      6.97136        -0.007132      0.004496     -0.000393
     -0.73587     -1.36412      7.76068        -0.002838     -0.010087     -0.006480
     -0.52584     -1.05992     11.92588         0.002505     -0.003049      0.008885
     -4.74110      1.63067      9.74578         0.003972     -0.106979      0.069927
      0.76614     -3.49392      7.71841         0.025597      0.005648     -0.004170
      0.85335      5.55829      6.64367         0.006527     -0.010161     -0.009949
      0.77376      1.10050      3.13949         0.004447      0.002798      0.014899
      0.86199     -1.86009      9.83811        -0.010623     -0.000322      0.001341
      0.88306      1.44391      6.63312         0.005854      0.013496     -0.012538
      1.52080     -4.92655      9.81191         0.011697     -0.000436     -0.002809
      1.92483     -1.11185      7.56456        -0.003185      0.017987      0.009120
      1.99536     -0.54178      4.84560         0.003487     -0.005967      0.001606
     -2.09432      1.03196     12.23137        -0.006063     -0.003540     -0.008474
     -5.84532     -1.32970      7.22822         0.005849      0.003679     -0.006230
     -1.71790      6.00462      7.13399         0.011673      0.011170      0.002091
      3.40166      1.21796      3.46329         0.002524      0.014681      0.007597
      3.71242      0.90380      6.58616         0.007230      0.003614     -0.002320
      4.55562      3.38582      6.99264         0.013207     -0.000816      0.001909
     -4.60004     -1.84108      8.14001         0.002729      0.007877      0.002074
     -1.85927     -0.27060      8.19636         0.009967     -0.004103      0.001330
     -1.85689     -0.32011     11.36093         0.007333     -0.009824     -0.002875
     -0.65533      5.03053      6.36830         0.001070      0.006105     -0.004287
     -0.61806      1.97449      6.46799         0.001375      0.009936     -0.001973
     -0.57699      1.97718      3.35291         0.006809      0.005832      0.006231
      0.73120     -1.94004      8.22836         0.003507      0.006536      0.000328
      0.75642     -1.94410     11.44405         0.004834      0.000802      0.003969
      0.91673     -4.99302      8.31390         0.014852      0.007985     -0.004862
      2.11912      0.26812      3.35217         0.014656      0.010687      0.010558
      4.95411      1.88153      6.46150         0.018974     -0.000087     -0.005032
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19352619 eV

  ML energy  without entropy=     -320.19352619  ML energy(sigma->0) =     -320.19352619

      MLFF:  cpu time      0.0113: real time      0.0114
     LOOP+:  cpu time      0.0113: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.21518417 E(eV): -.32019353E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      678  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.84473   -12.92462   -12.30683     1.48851    -0.72664     0.12693
  in kB     -25.57809   -25.73717   -24.50694     2.96411    -1.44698     0.25276
  external pressure =      -25.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.27 kB
  Total+kin.   -25.578     -25.737     -24.507       2.964      -1.447       0.253
  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)
 -----------------------------------------------------------------------------------
      2.14079      0.26750      6.57217         0.006859      0.015450     -0.001037
     -4.05695      2.47188      9.38529        -0.120330     -0.036237     -0.078309
      1.35446     -1.88108      4.83948        -0.036731      0.013865     -0.001398
      0.33345     -1.77392      5.22886        -0.008704      0.009734     -0.000912
      1.34064     -2.26880      3.81969        -0.011726      0.003339     -0.000389
      1.95111     -2.52590      5.49146        -0.014076     -0.001043     -0.000174
     -1.05780      5.10604      4.80553        -0.006346      0.004268     -0.000974
     -4.20085     -3.38168      7.78031         0.003640      0.003984      0.003620
     -3.33174     -0.87028      7.87409        -0.000834      0.009438      0.006723
     -1.70851      0.08165      9.78777         0.013366     -0.004485     -0.000211
     -1.73477      1.32943      2.43351         0.010677     -0.001173     -0.002903
     -1.68756      1.09476      7.33653         0.011040      0.000363      0.006055
     -1.07276      1.92342      4.89669        -0.007443      0.004420      0.000471
     -0.78253      3.53075      6.97136        -0.007116      0.004479     -0.000428
     -0.73589     -1.36419      7.76064        -0.002836     -0.010040     -0.006436
     -0.52583     -1.05994     11.92594         0.002511     -0.003012      0.008845
     -4.74108      1.62994      9.74625         0.004472     -0.106676      0.069989
      0.76631     -3.49388      7.71838         0.025461      0.005632     -0.004160
      0.85340      5.55822      6.64360         0.006527     -0.010157     -0.009936
      0.77379      1.10052      3.13959         0.004436      0.002803      0.014806
      0.86192     -1.86009      9.83812        -0.010572     -0.000334      0.001338
      0.88310      1.44400      6.63303         0.005863      0.013474     -0.012509
      1.52088     -4.92655      9.81189         0.011660     -0.000406     -0.002819
      1.92480     -1.11172      7.56462        -0.003189      0.017932      0.009089
      1.99538     -0.54182      4.84562         0.003360     -0.005985      0.001596
     -2.09436      1.03194     12.23131        -0.006091     -0.003530     -0.008453
     -5.84528     -1.32968      7.22817         0.005839      0.003688     -0.006212
     -1.71782      6.00470      7.13400         0.011642      0.011107      0.002111
      3.40168      1.21806      3.46334         0.002495      0.014595      0.007643
      3.71247      0.90383      6.58615         0.007219      0.003584     -0.002350
      4.55571      3.38581      6.99265         0.013162     -0.000806      0.001899
     -4.60003     -1.84105      8.14002         0.002725      0.007904      0.002093
     -1.85923     -0.27062      8.19636         0.009940     -0.004050      0.001347
     -1.85686     -0.32014     11.36092         0.007305     -0.009783     -0.002869
     -0.65533      5.03055      6.36828         0.001078      0.006095     -0.004280
     -0.61805      1.97453      6.46799         0.001404      0.009898     -0.001992
     -0.57697      1.97720      3.35293         0.006798      0.005830      0.006195
      0.73122     -1.94001      8.22836         0.003478      0.006518      0.000334
      0.75643     -1.94410     11.44407         0.004834      0.000817      0.003958
      0.91678     -4.99299      8.31388         0.014736      0.007957     -0.004850
      2.11918      0.26816      3.35221         0.014557      0.010610      0.010544
      4.95418      1.88153      6.46148         0.018911     -0.000070     -0.005056
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19390357 eV

  ML energy  without entropy=     -320.19390357  ML energy(sigma->0) =     -320.19390357

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.21706323 E(eV): -.32019390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      679  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.84894   -12.93254   -12.30910     1.48696    -0.72625     0.12772
  in kB     -25.58647   -25.75294   -24.51147     2.96103    -1.44621     0.25433
  external pressure =      -25.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.28 kB
  Total+kin.   -25.586     -25.753     -24.511       2.961      -1.446       0.254
  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)
 -----------------------------------------------------------------------------------
      2.14082      0.26756      6.57216         0.006844      0.015383     -0.001067
     -4.05804      2.47156      9.38459        -0.120032     -0.036299     -0.078232
      1.35413     -1.88095      4.83947        -0.036741      0.013821     -0.001395
      0.33314     -1.77357      5.22883        -0.008716      0.009716     -0.000939
      1.34022     -2.26867      3.81967        -0.011695      0.003314     -0.000384
      1.95061     -2.52593      5.49145        -0.014086     -0.001032     -0.000147
     -1.05784      5.10607      4.80552        -0.006344      0.004313     -0.000966
     -4.20082     -3.38166      7.78034         0.003639      0.003996      0.003657
     -3.33175     -0.87021      7.87414        -0.000827      0.009432      0.006703
     -1.70842      0.08162      9.78777         0.013312     -0.004430     -0.000204
     -1.73470      1.32942      2.43349         0.010655     -0.001140     -0.002924
     -1.68748      1.09476      7.33657         0.011030      0.000378      0.006046
     -1.07281      1.92345      4.89670        -0.007413      0.004357      0.000458
     -0.78258      3.53078      6.97135        -0.007104      0.004458     -0.000467
     -0.73590     -1.36425      7.76059        -0.002833     -0.009993     -0.006392
     -0.52581     -1.05996     11.92600         0.002517     -0.002975      0.008804
     -4.74105      1.62922      9.74672         0.004969     -0.106371      0.070050
      0.76649     -3.49384      7.71835         0.025325      0.005615     -0.004150
      0.85344      5.55815      6.64353         0.006526     -0.010153     -0.009923
      0.77382      1.10054      3.13969         0.004425      0.002807      0.014713
      0.86185     -1.86009      9.83813        -0.010520     -0.000345      0.001335
      0.88314      1.44409      6.63295         0.005872      0.013453     -0.012481
      1.52096     -4.92656      9.81187         0.011623     -0.000376     -0.002829
      1.92478     -1.11160      7.56469        -0.003193      0.017876      0.009058
      1.99541     -0.54186      4.84563         0.003234     -0.006003      0.001587
     -2.09440      1.03192     12.23125        -0.006120     -0.003520     -0.008431
     -5.84524     -1.32965      7.22813         0.005829      0.003697     -0.006193
     -1.71774      6.00477      7.13402         0.011611      0.011044      0.002131
      3.40170      1.21816      3.46339         0.002466      0.014510      0.007688
      3.71252      0.90385      6.58613         0.007208      0.003555     -0.002380
      4.55580      3.38581      6.99267         0.013117     -0.000797      0.001889
     -4.60002     -1.84102      8.14002         0.002722      0.007931      0.002111
     -1.85919     -0.27063      8.19637         0.009913     -0.003998      0.001363
     -1.85683     -0.32018     11.36091         0.007276     -0.009741     -0.002864
     -0.65532      5.03057      6.36827         0.001087      0.006086     -0.004273
     -0.61805      1.97457      6.46798         0.001433      0.009859     -0.002011
     -0.57694      1.97723      3.35296         0.006787      0.005827      0.006158
      0.73123     -1.93999      8.22836         0.003449      0.006501      0.000340
      0.75645     -1.94409     11.44408         0.004834      0.000833      0.003947
      0.91684     -4.99296      8.31386         0.014620      0.007930     -0.004837
      2.11924      0.26820      3.35225         0.014457      0.010534      0.010530
      4.95426      1.88153      6.46146         0.018848     -0.000053     -0.005080
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19428008 eV

  ML energy  without entropy=     -320.19428008  ML energy(sigma->0) =     -320.19428008

      MLFF:  cpu time      0.0112: real time      0.0114
     LOOP+:  cpu time      0.0112: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.21894169 E(eV): -.32019428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      680  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.85313   -12.94045   -12.31134     1.48542    -0.72584     0.12853
  in kB     -25.59481   -25.76868   -24.51592     2.95795    -1.44539     0.25595
  external pressure =      -25.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.29 kB
  Total+kin.   -25.595     -25.769     -24.516       2.958      -1.445       0.256
  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)
 -----------------------------------------------------------------------------------
      2.14084      0.26762      6.57216         0.006824      0.015313     -0.001101
     -4.05912      2.47123      9.38388        -0.119734     -0.036363     -0.078156
      1.35380     -1.88083      4.83946        -0.036750      0.013778     -0.001393
      0.33283     -1.77322      5.22880        -0.008727      0.009699     -0.000966
      1.33980     -2.26855      3.81966        -0.011664      0.003290     -0.000379
      1.95010     -2.52597      5.49145        -0.014096     -0.001021     -0.000121
     -1.05789      5.10610      4.80552        -0.006342      0.004356     -0.000959
     -4.20080     -3.38163      7.78036         0.003638      0.004008      0.003694
     -3.33175     -0.87015      7.87418        -0.000820      0.009425      0.006683
     -1.70833      0.08159      9.78777         0.013257     -0.004377     -0.000197
     -1.73463      1.32941      2.43347         0.010633     -0.001107     -0.002946
     -1.68741      1.09476      7.33661         0.011019      0.000393      0.006037
     -1.07286      1.92348      4.89670        -0.007382      0.004293      0.000445
     -0.78263      3.53081      6.97135        -0.007087      0.004441     -0.000502
     -0.73592     -1.36432      7.76055        -0.002830     -0.009946     -0.006348
     -0.52579     -1.05998     11.92606         0.002522     -0.002938      0.008764
     -4.74103      1.62850      9.74719         0.005463     -0.106066      0.070110
      0.76666     -3.49380      7.71832         0.025189      0.005599     -0.004139
      0.85348      5.55808      6.64347         0.006525     -0.010148     -0.009909
      0.77385      1.10056      3.13979         0.004413      0.002812      0.014621
      0.86177     -1.86009      9.83814        -0.010469     -0.000356      0.001332
      0.88318      1.44418      6.63286         0.005881      0.013431     -0.012452
      1.52104     -4.92656      9.81185         0.011586     -0.000345     -0.002838
      1.92476     -1.11148      7.56475        -0.003196      0.017821      0.009028
      1.99543     -0.54190      4.84564         0.003109     -0.006020      0.001578
     -2.09444      1.03189     12.23119        -0.006148     -0.003510     -0.008410
     -5.84520     -1.32963      7.22809         0.005819      0.003706     -0.006175
     -1.71767      6.00485      7.13403         0.011580      0.010980      0.002151
      3.40171      1.21826      3.46345         0.002437      0.014425      0.007734
      3.71256      0.90387      6.58612         0.007196      0.003525     -0.002410
      4.55589      3.38580      6.99268         0.013072     -0.000787      0.001879
     -4.60001     -1.84099      8.14003         0.002718      0.007957      0.002129
     -1.85915     -0.27065      8.19637         0.009885     -0.003946      0.001378
     -1.85681     -0.32022     11.36089         0.007247     -0.009699     -0.002858
     -0.65532      5.03060      6.36825         0.001096      0.006077     -0.004266
     -0.61804      1.97461      6.46797         0.001461      0.009821     -0.002030
     -0.57692      1.97725      3.35298         0.006777      0.005824      0.006121
      0.73124     -1.93996      8.22836         0.003420      0.006484      0.000346
      0.75647     -1.94409     11.44410         0.004833      0.000848      0.003936
      0.91690     -4.99293      8.31384         0.014504      0.007902     -0.004824
      2.11929      0.26824      3.35229         0.014359      0.010458      0.010516
      4.95433      1.88153      6.46144         0.018784     -0.000037     -0.005104
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19465573 eV

  ML energy  without entropy=     -320.19465573  ML energy(sigma->0) =     -320.19465573

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.22081954 E(eV): -.32019466E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      681  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.85733   -12.94835   -12.31355     1.48386    -0.72543     0.12935
  in kB     -25.60316   -25.78442   -24.52033     2.95485    -1.44456     0.25758
  external pressure =      -25.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.30 kB
  Total+kin.   -25.603     -25.784     -24.520       2.955      -1.445       0.258
  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)
 -----------------------------------------------------------------------------------
      2.14087      0.26768      6.57215         0.006804      0.015244     -0.001136
     -4.06019      2.47091      9.38318        -0.119436     -0.036427     -0.078080
      1.35348     -1.88070      4.83945        -0.036759      0.013735     -0.001390
      0.33252     -1.77287      5.22876        -0.008739      0.009682     -0.000993
      1.33938     -2.26843      3.81965        -0.011633      0.003265     -0.000374
      1.94960     -2.52601      5.49144        -0.014106     -0.001010     -0.000094
     -1.05793      5.10613      4.80551        -0.006340      0.004400     -0.000951
     -4.20078     -3.38160      7.78038         0.003636      0.004019      0.003731
     -3.33176     -0.87008      7.87423        -0.000813      0.009417      0.006662
     -1.70824      0.08156      9.78777         0.013203     -0.004323     -0.000190
     -1.73456      1.32941      2.43346         0.010611     -0.001075     -0.002967
     -1.68733      1.09476      7.33665         0.011008      0.000408      0.006027
     -1.07291      1.92351      4.89670        -0.007352      0.004229      0.000433
     -0.78268      3.53084      6.97135        -0.007070      0.004424     -0.000536
     -0.73594     -1.36439      7.76051        -0.002828     -0.009899     -0.006304
     -0.52578     -1.06000     11.92612         0.002528     -0.002902      0.008723
     -4.74100      1.62779      9.74766         0.005953     -0.105759      0.070169
      0.76683     -3.49376      7.71829         0.025053      0.005583     -0.004129
      0.85353      5.55802      6.64340         0.006524     -0.010143     -0.009896
      0.77388      1.10058      3.13989         0.004402      0.002817      0.014528
      0.86170     -1.86010      9.83815        -0.010418     -0.000367      0.001329
      0.88322      1.44427      6.63278         0.005889      0.013410     -0.012423
      1.52112     -4.92656      9.81183         0.011549     -0.000315     -0.002848
      1.92474     -1.11136      7.56481        -0.003200      0.017766      0.008997
      1.99545     -0.54194      4.84565         0.002985     -0.006037      0.001569
     -2.09448      1.03187     12.23114        -0.006175     -0.003500     -0.008389
     -5.84516     -1.32961      7.22805         0.005809      0.003715     -0.006156
     -1.71759      6.00492      7.13405         0.011549      0.010917      0.002172
      3.40173      1.21836      3.46350         0.002409      0.014340      0.007780
      3.71261      0.90390      6.58610         0.007185      0.003496     -0.002439
      4.55597      3.38579      6.99269         0.013027     -0.000777      0.001870
     -4.60000     -1.84096      8.14004         0.002714      0.007983      0.002147
     -1.85911     -0.27066      8.19638         0.009858     -0.003895      0.001394
     -1.85678     -0.32026     11.36088         0.007219     -0.009657     -0.002852
     -0.65531      5.03062      6.36823         0.001104      0.006067     -0.004260
     -0.61804      1.97465      6.46796         0.001489      0.009782     -0.002049
     -0.57689      1.97727      3.35300         0.006766      0.005821      0.006085
      0.73126     -1.93994      8.22837         0.003392      0.006466      0.000351
      0.75649     -1.94409     11.44411         0.004832      0.000864      0.003925
      0.91695     -4.99290      8.31382         0.014389      0.007875     -0.004811
      2.11935      0.26828      3.35233         0.014261      0.010382      0.010502
      4.95440      1.88153      6.46142         0.018721     -0.000020     -0.005127
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19503051 eV

  ML energy  without entropy=     -320.19503051  ML energy(sigma->0) =     -320.19503051

      MLFF:  cpu time      0.0150: real time      0.0169
     LOOP+:  cpu time      0.0150: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.22269679 E(eV): -.32019503E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      682  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.86153   -12.95626   -12.31575     1.48229    -0.72501     0.13017
  in kB     -25.61153   -25.80016   -24.52471     2.95173    -1.44373     0.25920
  external pressure =      -25.31 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.31 kB
  Total+kin.   -25.611     -25.800     -24.525       2.952      -1.444       0.259
  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)
 -----------------------------------------------------------------------------------
      2.14090      0.26774      6.57215         0.006783      0.015174     -0.001170
     -4.06127      2.47058      9.38248        -0.119137     -0.036493     -0.078005
      1.35315     -1.88058      4.83943        -0.036768      0.013692     -0.001387
      0.33220     -1.77253      5.22873        -0.008750      0.009665     -0.001019
      1.33895     -2.26831      3.81963        -0.011603      0.003240     -0.000369
      1.94909     -2.52605      5.49144        -0.014116     -0.000999     -0.000068
     -1.05797      5.10615      4.80550        -0.006338      0.004443     -0.000944
     -4.20075     -3.38158      7.78041         0.003635      0.004031      0.003766
     -3.33176     -0.87002      7.87427        -0.000806      0.009410      0.006642
     -1.70815      0.08153      9.78776         0.013149     -0.004270     -0.000184
     -1.73448      1.32940      2.43344         0.010589     -0.001042     -0.002988
     -1.68726      1.09477      7.33669         0.010997      0.000423      0.006018
     -1.07296      1.92354      4.89671        -0.007322      0.004166      0.000420
     -0.78273      3.53087      6.97135        -0.007053      0.004407     -0.000570
     -0.73596     -1.36446      7.76046        -0.002825     -0.009852     -0.006261
     -0.52576     -1.06002     11.92618         0.002533     -0.002865      0.008683
     -4.74096      1.62707      9.74813         0.006441     -0.105451      0.070226
      0.76700     -3.49373      7.71827         0.024918      0.005566     -0.004118
      0.85357      5.55795      6.64333         0.006523     -0.010139     -0.009882
      0.77391      1.10060      3.13999         0.004391      0.002822      0.014435
      0.86163     -1.86010      9.83816        -0.010366     -0.000378      0.001326
      0.88326      1.44437      6.63269         0.005898      0.013388     -0.012394
      1.52120     -4.92656      9.81181         0.011512     -0.000285     -0.002857
      1.92472     -1.11124      7.56487        -0.003203      0.017711      0.008967
      1.99547     -0.54198      4.84566         0.002861     -0.006054      0.001560
     -2.09452      1.03184     12.23108        -0.006203     -0.003490     -0.008367
     -5.84512     -1.32958      7.22801         0.005798      0.003724     -0.006138
     -1.71751      6.00500      7.13406         0.011518      0.010855      0.002192
      3.40175      1.21846      3.46355         0.002381      0.014255      0.007826
      3.71266      0.90392      6.58608         0.007174      0.003467     -0.002468
      4.55606      3.38579      6.99271         0.012981     -0.000768      0.001860
     -4.59999     -1.84093      8.14005         0.002710      0.008009      0.002164
     -1.85908     -0.27068      8.19638         0.009831     -0.003843      0.001409
     -1.85675     -0.32030     11.36087         0.007190     -0.009615     -0.002845
     -0.65531      5.03064      6.36822         0.001113      0.006058     -0.004253
     -0.61803      1.97468      6.46796         0.001517      0.009744     -0.002068
     -0.57686      1.97729      3.35303         0.006755      0.005818      0.006048
      0.73127     -1.93991      8.22837         0.003364      0.006449      0.000357
      0.75651     -1.94408     11.44413         0.004832      0.000879      0.003915
      0.91701     -4.99287      8.31380         0.014274      0.007847     -0.004797
      2.11940      0.26832      3.35237         0.014163      0.010306      0.010488
      4.95447      1.88153      6.46140         0.018658     -0.000003     -0.005150
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19540443 eV

  ML energy  without entropy=     -320.19540443  ML energy(sigma->0) =     -320.19540443

      MLFF:  cpu time      0.0197: real time      0.0200
     LOOP+:  cpu time      0.0197: real time      0.0200

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.22457345 E(eV): -.32019540E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      683  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.86574   -12.96416   -12.31794     1.48071    -0.72458     0.13098
  in kB     -25.61991   -25.81590   -24.52906     2.94858    -1.44288     0.26083
  external pressure =      -25.32 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.32 kB
  Total+kin.   -25.620     -25.816     -24.529       2.949      -1.443       0.261
  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)
 -----------------------------------------------------------------------------------
      2.14093      0.26780      6.57215         0.006763      0.015105     -0.001203
     -4.06235      2.47025      9.38178        -0.118838     -0.036559     -0.077930
      1.35282     -1.88045      4.83942        -0.036776      0.013650     -0.001384
      0.33189     -1.77218      5.22870        -0.008761      0.009648     -0.001045
      1.33854     -2.26820      3.81962        -0.011572      0.003216     -0.000363
      1.94859     -2.52608      5.49143        -0.014125     -0.000988     -0.000042
     -1.05802      5.10618      4.80550        -0.006335      0.004485     -0.000937
     -4.20073     -3.38155      7.78043         0.003633      0.004042      0.003802
     -3.33177     -0.86996      7.87432        -0.000799      0.009402      0.006621
     -1.70806      0.08150      9.78776         0.013095     -0.004218     -0.000177
     -1.73441      1.32939      2.43342         0.010566     -0.001010     -0.003009
     -1.68719      1.09477      7.33673         0.010986      0.000437      0.006008
     -1.07301      1.92357      4.89671        -0.007291      0.004103      0.000407
     -0.78277      3.53090      6.97134        -0.007036      0.004390     -0.000604
     -0.73598     -1.36452      7.76042        -0.002822     -0.009805     -0.006217
     -0.52574     -1.06004     11.92624         0.002539     -0.002829      0.008643
     -4.74093      1.62635      9.74860         0.006925     -0.105142      0.070282
      0.76717     -3.49369      7.71824         0.024783      0.005550     -0.004107
      0.85362      5.55788      6.64327         0.006522     -0.010134     -0.009868
      0.77394      1.10062      3.14009         0.004380      0.002826      0.014342
      0.86156     -1.86010      9.83817        -0.010315     -0.000388      0.001323
      0.88330      1.44446      6.63261         0.005906      0.013366     -0.012364
      1.52127     -4.92657      9.81179         0.011476     -0.000255     -0.002865
      1.92470     -1.11112      7.56493        -0.003206      0.017656      0.008936
      1.99549     -0.54202      4.84567         0.002738     -0.006071      0.001551
     -2.09456      1.03182     12.23102        -0.006230     -0.003480     -0.008345
     -5.84508     -1.32956      7.22796         0.005788      0.003733     -0.006119
     -1.71743      6.00507      7.13408         0.011487      0.010792      0.002212
      3.40176      1.21855      3.46360         0.002352      0.014171      0.007872
      3.71271      0.90395      6.58607         0.007163      0.003438     -0.002497
      4.55615      3.38578      6.99272         0.012936     -0.000758      0.001850
     -4.59998     -1.84090      8.14006         0.002706      0.008034      0.002181
     -1.85904     -0.27069      8.19639         0.009804     -0.003792      0.001425
     -1.85672     -0.32033     11.36086         0.007162     -0.009574     -0.002839
     -0.65531      5.03067      6.36820         0.001121      0.006049     -0.004247
     -0.61803      1.97472      6.46795         0.001544      0.009705     -0.002087
     -0.57684      1.97732      3.35305         0.006744      0.005814      0.006011
      0.73128     -1.93989      8.22837         0.003335      0.006432      0.000364
      0.75653     -1.94408     11.44414         0.004831      0.000895      0.003904
      0.91707     -4.99284      8.31379         0.014160      0.007820     -0.004783
      2.11946      0.26836      3.35241         0.014065      0.010231      0.010474
      4.95455      1.88153      6.46138         0.018595      0.000014     -0.005173
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19577750 eV

  ML energy  without entropy=     -320.19577750  ML energy(sigma->0) =     -320.19577750

      MLFF:  cpu time      0.0174: real time      0.0215
     LOOP+:  cpu time      0.0174: real time      0.0215

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.22644950 E(eV): -.32019578E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      684  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.86995   -12.97206   -12.32011     1.47912    -0.72415     0.13180
  in kB     -25.62830   -25.83163   -24.53338     2.94541    -1.44202     0.26246
  external pressure =      -25.33 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.33 kB
  Total+kin.   -25.628     -25.831     -24.533       2.945      -1.442       0.263
  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)
 -----------------------------------------------------------------------------------
      2.14095      0.26787      6.57214         0.006743      0.015036     -0.001236
     -4.06342      2.46993      9.38108        -0.118539     -0.036627     -0.077855
      1.35248     -1.88033      4.83941        -0.036784      0.013607     -0.001380
      0.33157     -1.77183      5.22866        -0.008772      0.009631     -0.001071
      1.33812     -2.26808      3.81960        -0.011542      0.003191     -0.000358
      1.94808     -2.52612      5.49143        -0.014135     -0.000977     -0.000016
     -1.05806      5.10621      4.80549        -0.006332      0.004527     -0.000930
     -4.20070     -3.38152      7.78046         0.003631      0.004053      0.003836
     -3.33177     -0.86989      7.87436        -0.000792      0.009394      0.006600
     -1.70797      0.08147      9.78776         0.013041     -0.004166     -0.000170
     -1.73434      1.32938      2.43340         0.010544     -0.000978     -0.003029
     -1.68711      1.09477      7.33678         0.010975      0.000451      0.005998
     -1.07306      1.92359      4.89671        -0.007260      0.004040      0.000395
     -0.78282      3.53093      6.97134        -0.007019      0.004372     -0.000638
     -0.73600     -1.36459      7.76038        -0.002818     -0.009758     -0.006174
     -0.52572     -1.06006     11.92630         0.002544     -0.002792      0.008602
     -4.74089      1.62564      9.74908         0.007406     -0.104832      0.070336
      0.76734     -3.49365      7.71821         0.024648      0.005534     -0.004096
      0.85366      5.55781      6.64320         0.006521     -0.010128     -0.009854
      0.77397      1.10064      3.14019         0.004369      0.002831      0.014249
      0.86149     -1.86010      9.83818        -0.010264     -0.000398      0.001320
      0.88334      1.44455      6.63253         0.005914      0.013344     -0.012335
      1.52135     -4.92657      9.81178         0.011439     -0.000225     -0.002874
      1.92468     -1.11100      7.56499        -0.003209      0.017601      0.008906
      1.99551     -0.54206      4.84568         0.002615     -0.006087      0.001542
     -2.09460      1.03180     12.23097        -0.006257     -0.003470     -0.008323
     -5.84504     -1.32953      7.22792         0.005777      0.003742     -0.006100
     -1.71735      6.00514      7.13409         0.011456      0.010730      0.002232
      3.40178      1.21865      3.46365         0.002325      0.014087      0.007917
      3.71276      0.90397      6.58605         0.007152      0.003409     -0.002525
      4.55624      3.38578      6.99273         0.012890     -0.000748      0.001841
     -4.59997     -1.84087      8.14006         0.002703      0.008058      0.002198
     -1.85900     -0.27071      8.19639         0.009777     -0.003742      0.001439
     -1.85670     -0.32037     11.36085         0.007133     -0.009532     -0.002833
     -0.65530      5.03069      6.36819         0.001130      0.006039     -0.004240
     -0.61802      1.97476      6.46794         0.001572      0.009667     -0.002106
     -0.57681      1.97734      3.35307         0.006734      0.005811      0.005974
      0.73130     -1.93986      8.22837         0.003307      0.006415      0.000370
      0.75655     -1.94408     11.44416         0.004829      0.000911      0.003894
      0.91712     -4.99281      8.31377         0.014046      0.007793     -0.004768
      2.11951      0.26840      3.35245         0.013969      0.010157      0.010460
      4.95462      1.88153      6.46136         0.018532      0.000031     -0.005195
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19614971 eV

  ML energy  without entropy=     -320.19614971  ML energy(sigma->0) =     -320.19614971

      MLFF:  cpu time      0.0159: real time      0.0162
     LOOP+:  cpu time      0.0159: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.22832496 E(eV): -.32019615E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      685  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.87417   -12.97995   -12.32226     1.47751    -0.72372     0.13262
  in kB     -25.63670   -25.84735   -24.53767     2.94222    -1.44116     0.26409
  external pressure =      -25.34 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.34 kB
  Total+kin.   -25.636     -25.847     -24.538       2.942      -1.441       0.264
  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)
 -----------------------------------------------------------------------------------
      2.14098      0.26793      6.57214         0.006722      0.014968     -0.001269
     -4.06450      2.46960      9.38037        -0.118240     -0.036695     -0.077781
      1.35215     -1.88021      4.83940        -0.036791      0.013565     -0.001377
      0.33126     -1.77148      5.22862        -0.008782      0.009614     -0.001096
      1.33770     -2.26796      3.81959        -0.011512      0.003167     -0.000353
      1.94757     -2.52615      5.49143        -0.014143     -0.000966      0.000010
     -1.05810      5.10624      4.80548        -0.006329      0.004569     -0.000923
     -4.20068     -3.38150      7.78048         0.003629      0.004064      0.003871
     -3.33178     -0.86983      7.87441        -0.000785      0.009386      0.006579
     -1.70788      0.08144      9.78776         0.012987     -0.004114     -0.000163
     -1.73427      1.32938      2.43338         0.010521     -0.000946     -0.003049
     -1.68704      1.09477      7.33682         0.010963      0.000466      0.005988
     -1.07311      1.92362      4.89672        -0.007229      0.003977      0.000382
     -0.78287      3.53096      6.97133        -0.007003      0.004355     -0.000672
     -0.73602     -1.36466      7.76034        -0.002815     -0.009712     -0.006131
     -0.52571     -1.06008     11.92636         0.002549     -0.002756      0.008562
     -4.74084      1.62493      9.74955         0.007885     -0.104521      0.070388
      0.76751     -3.49361      7.71818         0.024514      0.005517     -0.004085
      0.85370      5.55774      6.64313         0.006520     -0.010123     -0.009840
      0.77400      1.10065      3.14028         0.004359      0.002836      0.014156
      0.86142     -1.86011      9.83819        -0.010212     -0.000408      0.001318
      0.88338      1.44464      6.63244         0.005922      0.013323     -0.012305
      1.52143     -4.92657      9.81176         0.011403     -0.000195     -0.002882
      1.92465     -1.11088      7.56505        -0.003212      0.017546      0.008876
      1.99553     -0.54210      4.84569         0.002493     -0.006104      0.001533
     -2.09465      1.03177     12.23091        -0.006283     -0.003460     -0.008301
     -5.84500     -1.32951      7.22788         0.005766      0.003751     -0.006082
     -1.71727      6.00522      7.13410         0.011426      0.010668      0.002251
      3.40180      1.21875      3.46371         0.002297      0.014003      0.007963
      3.71281      0.90399      6.58603         0.007140      0.003380     -0.002553
      4.55633      3.38577      6.99274         0.012845     -0.000738      0.001831
     -4.59996     -1.84084      8.14007         0.002699      0.008083      0.002214
     -1.85896     -0.27072      8.19640         0.009749     -0.003692      0.001454
     -1.85667     -0.32041     11.36084         0.007104     -0.009491     -0.002826
     -0.65530      5.03071      6.36817         0.001139      0.006030     -0.004234
     -0.61801      1.97480      6.46793         0.001599      0.009629     -0.002124
     -0.57679      1.97736      3.35310         0.006723      0.005807      0.005937
      0.73131     -1.93984      8.22837         0.003280      0.006398      0.000376
      0.75656     -1.94407     11.44418         0.004828      0.000927      0.003884
      0.91718     -4.99278      8.31375         0.013933      0.007766     -0.004754
      2.11957      0.26844      3.35249         0.013872      0.010082      0.010446
      4.95469      1.88153      6.46134         0.018469      0.000048     -0.005217
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19652106 eV

  ML energy  without entropy=     -320.19652106  ML energy(sigma->0) =     -320.19652106

      MLFF:  cpu time      0.0127: real time      0.0224
     LOOP+:  cpu time      0.0127: real time      0.0224

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.23019982 E(eV): -.32019652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      686  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.87839   -12.98785   -12.32440     1.47590    -0.72328     0.13344
  in kB     -25.64512   -25.86308   -24.54193     2.93900    -1.44028     0.26571
  external pressure =      -25.35 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.35 kB
  Total+kin.   -25.645     -25.863     -24.542       2.939      -1.440       0.266
  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)
 -----------------------------------------------------------------------------------
      2.14101      0.26799      6.57213         0.006702      0.014900     -0.001301
     -4.06557      2.46927      9.37967        -0.117940     -0.036765     -0.077707
      1.35182     -1.88008      4.83938        -0.036798      0.013524     -0.001373
      0.33094     -1.77113      5.22859        -0.008792      0.009597     -0.001122
      1.33728     -2.26785      3.81958        -0.011482      0.003143     -0.000347
      1.94706     -2.52619      5.49142        -0.014152     -0.000955      0.000035
     -1.05814      5.10627      4.80548        -0.006326      0.004610     -0.000916
     -4.20065     -3.38147      7.78051         0.003627      0.004075      0.003904
     -3.33178     -0.86977      7.87445        -0.000777      0.009377      0.006558
     -1.70779      0.08141      9.78776         0.012933     -0.004063     -0.000157
     -1.73420      1.32937      2.43335         0.010498     -0.000915     -0.003069
     -1.68696      1.09478      7.33686         0.010952      0.000480      0.005977
     -1.07315      1.92365      4.89672        -0.007198      0.003915      0.000369
     -0.78292      3.53099      6.97133        -0.006986      0.004337     -0.000706
     -0.73604     -1.36472      7.76030        -0.002812     -0.009665     -0.006087
     -0.52569     -1.06010     11.92642         0.002554     -0.002720      0.008523
     -4.74079      1.62421      9.75003         0.008360     -0.104208      0.070440
      0.76767     -3.49358      7.71816         0.024380      0.005501     -0.004073
      0.85375      5.55767      6.64306         0.006519     -0.010118     -0.009826
      0.77403      1.10067      3.14038         0.004348      0.002840      0.014063
      0.86135     -1.86011      9.83820        -0.010161     -0.000418      0.001315
      0.88342      1.44473      6.63236         0.005930      0.013301     -0.012275
      1.52151     -4.92657      9.81174         0.011367     -0.000165     -0.002891
      1.92463     -1.11076      7.56511        -0.003215      0.017491      0.008845
      1.99555     -0.54214      4.84570         0.002372     -0.006119      0.001524
     -2.09469      1.03175     12.23085        -0.006310     -0.003451     -0.008278
     -5.84496     -1.32948      7.22784         0.005755      0.003760     -0.006063
     -1.71720      6.00529      7.13412         0.011395      0.010606      0.002271
      3.40181      1.21884      3.46376         0.002269      0.013919      0.008008
      3.71286      0.90402      6.58602         0.007129      0.003351     -0.002581
      4.55641      3.38577      6.99276         0.012799     -0.000728      0.001821
     -4.59995     -1.84081      8.14008         0.002695      0.008106      0.002230
     -1.85892     -0.27074      8.19640         0.009722     -0.003642      0.001468
     -1.85664     -0.32044     11.36083         0.007076     -0.009449     -0.002820
     -0.65529      5.03074      6.36815         0.001147      0.006021     -0.004227
     -0.61801      1.97483      6.46792         0.001626      0.009591     -0.002143
     -0.57676      1.97738      3.35312         0.006712      0.005803      0.005899
      0.73132     -1.93981      8.22837         0.003252      0.006381      0.000383
      0.75658     -1.94407     11.44419         0.004826      0.000943      0.003873
      0.91723     -4.99275      8.31373         0.013821      0.007739     -0.004739
      2.11962      0.26848      3.35253         0.013776      0.010008      0.010431
      4.95476      1.88153      6.46132         0.018406      0.000065     -0.005239
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19689157 eV

  ML energy  without entropy=     -320.19689157  ML energy(sigma->0) =     -320.19689157

      MLFF:  cpu time      0.0133: real time      0.0170
     LOOP+:  cpu time      0.0133: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.23207409 E(eV): -.32019689E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      687  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.88263   -12.99574   -12.32652     1.47427    -0.72283     0.13425
  in kB     -25.65354   -25.87880   -24.54616     2.93575    -1.43939     0.26734
  external pressure =      -25.36 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.36 kB
  Total+kin.   -25.653     -25.879     -24.546       2.936      -1.439       0.267
  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)
 -----------------------------------------------------------------------------------
      2.14104      0.26805      6.57213         0.006682      0.014832     -0.001333
     -4.06664      2.46894      9.37897        -0.117640     -0.036835     -0.077633
      1.35149     -1.87996      4.83937        -0.036804      0.013482     -0.001368
      0.33062     -1.77078      5.22855        -0.008803      0.009580     -0.001147
      1.33686     -2.26773      3.81957        -0.011453      0.003119     -0.000342
      1.94655     -2.52623      5.49142        -0.014161     -0.000944      0.000061
     -1.05819      5.10630      4.80547        -0.006322      0.004650     -0.000909
     -4.20063     -3.38144      7.78054         0.003625      0.004085      0.003938
     -3.33179     -0.86970      7.87450        -0.000770      0.009369      0.006536
     -1.70770      0.08138      9.78776         0.012879     -0.004013     -0.000150
     -1.73413      1.32936      2.43333         0.010475     -0.000883     -0.003089
     -1.68689      1.09478      7.33690         0.010940      0.000493      0.005966
     -1.07320      1.92368      4.89672        -0.007167      0.003853      0.000356
     -0.78296      3.53102      6.97133        -0.006969      0.004320     -0.000740
     -0.73606     -1.36479      7.76025        -0.002808     -0.009619     -0.006045
     -0.52567     -1.06012     11.92648         0.002559     -0.002684      0.008483
     -4.74074      1.62350      9.75051         0.008831     -0.103895      0.070489
      0.76784     -3.49354      7.71813         0.024246      0.005485     -0.004061
      0.85379      5.55761      6.64300         0.006518     -0.010112     -0.009812
      0.77406      1.10069      3.14048         0.004337      0.002845      0.013970
      0.86128     -1.86011      9.83820        -0.010109     -0.000428      0.001313
      0.88346      1.44482      6.63228         0.005938      0.013279     -0.012245
      1.52159     -4.92657      9.81172         0.011332     -0.000135     -0.002898
      1.92461     -1.11064      7.56517        -0.003218      0.017436      0.008815
      1.99557     -0.54218      4.84571         0.002251     -0.006135      0.001516
     -2.09473      1.03173     12.23080        -0.006336     -0.003441     -0.008256
     -5.84493     -1.32945      7.22780         0.005744      0.003769     -0.006044
     -1.71712      6.00536      7.13413         0.011365      0.010544      0.002291
      3.40183      1.21894      3.46381         0.002242      0.013836      0.008054
      3.71290      0.90404      6.58600         0.007117      0.003322     -0.002609
      4.55650      3.38576      6.99277         0.012753     -0.000718      0.001812
     -4.59994     -1.84078      8.14009         0.002691      0.008130      0.002246
     -1.85889     -0.27075      8.19641         0.009695     -0.003592      0.001483
     -1.85661     -0.32048     11.36082         0.007047     -0.009407     -0.002813
     -0.65529      5.03076      6.36814         0.001156      0.006011     -0.004221
     -0.61800      1.97487      6.46792         0.001653      0.009553     -0.002161
     -0.57673      1.97741      3.35314         0.006702      0.005799      0.005862
      0.73134     -1.93979      8.22837         0.003225      0.006364      0.000389
      0.75660     -1.94407     11.44421         0.004825      0.000958      0.003863
      0.91728     -4.99272      8.31371         0.013709      0.007712     -0.004724
      2.11968      0.26852      3.35257         0.013681      0.009935      0.010417
      4.95483      1.88153      6.46130         0.018343      0.000082     -0.005260
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19726122 eV

  ML energy  without entropy=     -320.19726122  ML energy(sigma->0) =     -320.19726122

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.23394777 E(eV): -.32019726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      688  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.88686   -13.00364   -12.32863     1.47263    -0.72238     0.13507
  in kB     -25.66198   -25.89451   -24.55035     2.93248    -1.43850     0.26898
  external pressure =      -25.37 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.37 kB
  Total+kin.   -25.662     -25.894     -24.550       2.933      -1.439       0.269
  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)
 -----------------------------------------------------------------------------------
      2.14106      0.26811      6.57212         0.006662      0.014764     -0.001365
     -4.06771      2.46860      9.37826        -0.117340     -0.036906     -0.077559
      1.35116     -1.87984      4.83936        -0.036811      0.013441     -0.001364
      0.33031     -1.77043      5.22851        -0.008813      0.009563     -0.001171
      1.33644     -2.26761      3.81955        -0.011423      0.003095     -0.000336
      1.94603     -2.52626      5.49142        -0.014169     -0.000934      0.000086
     -1.05823      5.10634      4.80546        -0.006318      0.004691     -0.000902
     -4.20060     -3.38141      7.78056         0.003623      0.004095      0.003970
     -3.33179     -0.86964      7.87454        -0.000763      0.009360      0.006515
     -1.70761      0.08136      9.78776         0.012825     -0.003963     -0.000144
     -1.73405      1.32936      2.43331         0.010451     -0.000852     -0.003108
     -1.68681      1.09478      7.33694         0.010928      0.000507      0.005956
     -1.07325      1.92370      4.89672        -0.007136      0.003791      0.000344
     -0.78301      3.53105      6.97132        -0.006953      0.004302     -0.000774
     -0.73608     -1.36486      7.76021        -0.002805     -0.009572     -0.006002
     -0.52566     -1.06013     11.92653         0.002564     -0.002649      0.008443
     -4.74069      1.62279      9.75098         0.009300     -0.103580      0.070537
      0.76801     -3.49350      7.71810         0.024113      0.005469     -0.004050
      0.85384      5.55754      6.64293         0.006516     -0.010106     -0.009798
      0.77409      1.10071      3.14057         0.004327      0.002849      0.013877
      0.86121     -1.86011      9.83821        -0.010058     -0.000437      0.001310
      0.88350      1.44491      6.63219         0.005946      0.013257     -0.012215
      1.52166     -4.92658      9.81170         0.011296     -0.000105     -0.002906
      1.92459     -1.11052      7.56523        -0.003221      0.017381      0.008785
      1.99559     -0.54222      4.84572         0.002131     -0.006150      0.001507
     -2.09477      1.03170     12.23074        -0.006362     -0.003431     -0.008233
     -5.84489     -1.32943      7.22776         0.005733      0.003778     -0.006025
     -1.71704      6.00544      7.13415         0.011334      0.010482      0.002310
      3.40184      1.21903      3.46387         0.002215      0.013753      0.008100
      3.71295      0.90406      6.58598         0.007106      0.003294     -0.002636
      4.55659      3.38576      6.99278         0.012708     -0.000708      0.001802
     -4.59992     -1.84075      8.14010         0.002687      0.008152      0.002262
     -1.85885     -0.27077      8.19641         0.009667     -0.003543      0.001497
     -1.85658     -0.32052     11.36081         0.007018     -0.009366     -0.002806
     -0.65528      5.03078      6.36812         0.001165      0.006002     -0.004215
     -0.61800      1.97491      6.46791         0.001680      0.009515     -0.002180
     -0.57671      1.97743      3.35317         0.006691      0.005794      0.005825
      0.73135     -1.93976      8.22838         0.003197      0.006347      0.000396
      0.75662     -1.94406     11.44422         0.004823      0.000974      0.003853
      0.91734     -4.99269      8.31369         0.013598      0.007685     -0.004708
      2.11973      0.26856      3.35261         0.013586      0.009861      0.010402
      4.95491      1.88153      6.46128         0.018280      0.000100     -0.005281
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19763003 eV

  ML energy  without entropy=     -320.19763003  ML energy(sigma->0) =     -320.19763003

      MLFF:  cpu time      0.0097: real time      0.0198
     LOOP+:  cpu time      0.0097: real time      0.0198

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.23582085 E(eV): -.32019763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      689  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.89111   -13.01153   -12.33072     1.47097    -0.72193     0.13589
  in kB     -25.67043   -25.91022   -24.55452     2.92919    -1.43759     0.27061
  external pressure =      -25.38 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.38 kB
  Total+kin.   -25.670     -25.910     -24.554       2.929      -1.438       0.271
  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)
 -----------------------------------------------------------------------------------
      2.14109      0.26817      6.57212         0.006642      0.014697     -0.001396
     -4.06878      2.46827      9.37756        -0.117039     -0.036978     -0.077486
      1.35082     -1.87972      4.83935        -0.036817      0.013399     -0.001359
      0.32999     -1.77009      5.22847        -0.008823      0.009547     -0.001195
      1.33603     -2.26750      3.81954        -0.011394      0.003071     -0.000331
      1.94552     -2.52630      5.49142        -0.014177     -0.000923      0.000111
     -1.05827      5.10637      4.80546        -0.006314      0.004730     -0.000896
     -4.20058     -3.38139      7.78059         0.003620      0.004105      0.004002
     -3.33180     -0.86958      7.87459        -0.000756      0.009350      0.006493
     -1.70753      0.08133      9.78776         0.012771     -0.003913     -0.000137
     -1.73398      1.32935      2.43329         0.010428     -0.000821     -0.003127
     -1.68674      1.09479      7.33698         0.010916      0.000520      0.005945
     -1.07330      1.92373      4.89673        -0.007105      0.003729      0.000331
     -0.78306      3.53108      6.97132        -0.006936      0.004284     -0.000807
     -0.73610     -1.36492      7.76017        -0.002801     -0.009526     -0.005959
     -0.52564     -1.06015     11.92659         0.002569     -0.002613      0.008403
     -4.74063      1.62209      9.75146         0.009766     -0.103264      0.070584
      0.76817     -3.49346      7.71807         0.023980      0.005453     -0.004038
      0.85388      5.55747      6.64286         0.006515     -0.010100     -0.009784
      0.77412      1.10073      3.14067         0.004317      0.002854      0.013784
      0.86114     -1.86012      9.83822        -0.010007     -0.000447      0.001308
      0.88354      1.44500      6.63211         0.005953      0.013235     -0.012184
      1.52174     -4.92658      9.81168         0.011261     -0.000075     -0.002914
      1.92457     -1.11040      7.56529        -0.003223      0.017326      0.008754
      1.99560     -0.54227      4.84573         0.002012     -0.006166      0.001498
     -2.09482      1.03168     12.23068        -0.006387     -0.003422     -0.008210
     -5.84485     -1.32940      7.22772         0.005722      0.003787     -0.006006
     -1.71696      6.00551      7.13417         0.011304      0.010421      0.002330
      3.40186      1.21913      3.46392         0.002188      0.013670      0.008145
      3.71300      0.90409      6.58597         0.007094      0.003265     -0.002664
      4.55668      3.38575      6.99279         0.012662     -0.000698      0.001793
     -4.59991     -1.84072      8.14011         0.002683      0.008175      0.002277
     -1.85881     -0.27078      8.19642         0.009640     -0.003494      0.001511
     -1.85656     -0.32055     11.36080         0.006989     -0.009325     -0.002799
     -0.65528      5.03081      6.36810         0.001173      0.005993     -0.004208
     -0.61799      1.97495      6.46790         0.001706      0.009477     -0.002198
     -0.57668      1.97745      3.35319         0.006681      0.005790      0.005787
      0.73136     -1.93974      8.22838         0.003170      0.006331      0.000403
      0.75664     -1.94406     11.44424         0.004821      0.000990      0.003843
      0.91739     -4.99266      8.31367         0.013487      0.007658     -0.004692
      2.11978      0.26860      3.35265         0.013492      0.009789      0.010388
      4.95498      1.88153      6.46126         0.018217      0.000117     -0.005302
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19799799 eV

  ML energy  without entropy=     -320.19799799  ML energy(sigma->0) =     -320.19799799

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.23769335 E(eV): -.32019800E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      690  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.89535   -13.01942   -12.33280     1.46930    -0.72147     0.13671
  in kB     -25.67889   -25.92593   -24.55865     2.92587    -1.43668     0.27224
  external pressure =      -25.39 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.39 kB
  Total+kin.   -25.679     -25.926     -24.558       2.926      -1.437       0.272
  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)
 -----------------------------------------------------------------------------------
      2.14112      0.26823      6.57211         0.006623      0.014629     -0.001426
     -4.06984      2.46794      9.37685        -0.116738     -0.037051     -0.077413
      1.35049     -1.87959      4.83933        -0.036822      0.013358     -0.001354
      0.32967     -1.76974      5.22842        -0.008832      0.009530     -0.001219
      1.33561     -2.26739      3.81953        -0.011365      0.003047     -0.000325
      1.94501     -2.52633      5.49143        -0.014185     -0.000912      0.000137
     -1.05832      5.10640      4.80545        -0.006310      0.004770     -0.000889
     -4.20055     -3.38136      7.78062         0.003618      0.004115      0.004034
     -3.33181     -0.86951      7.87463        -0.000749      0.009341      0.006472
     -1.70744      0.08130      9.78776         0.012717     -0.003863     -0.000131
     -1.73391      1.32935      2.43327         0.010404     -0.000790     -0.003145
     -1.68667      1.09479      7.33702         0.010903      0.000534      0.005933
     -1.07335      1.92376      4.89673        -0.007073      0.003667      0.000318
     -0.78311      3.53111      6.97131        -0.006919      0.004266     -0.000841
     -0.73611     -1.36499      7.76013        -0.002797     -0.009480     -0.005917
     -0.52562     -1.06017     11.92665         0.002574     -0.002577      0.008364
     -4.74057      1.62138      9.75194         0.010229     -0.102946      0.070629
      0.76834     -3.49343      7.71804         0.023847      0.005436     -0.004025
      0.85393      5.55740      6.64280         0.006513     -0.010094     -0.009769
      0.77415      1.10075      3.14077         0.004306      0.002858      0.013692
      0.86107     -1.86012      9.83823        -0.009955     -0.000456      0.001305
      0.88358      1.44509      6.63202         0.005960      0.013213     -0.012154
      1.52182     -4.92658      9.81166         0.011225     -0.000045     -0.002921
      1.92454     -1.11029      7.56535        -0.003226      0.017271      0.008724
      1.99562     -0.54231      4.84574         0.001893     -0.006181      0.001490
     -2.09486      1.03166     12.23063        -0.006412     -0.003412     -0.008187
     -5.84481     -1.32938      7.22767         0.005711      0.003796     -0.005986
     -1.71689      6.00558      7.13418         0.011274      0.010360      0.002349
      3.40187      1.21922      3.46398         0.002161      0.013588      0.008190
      3.71305      0.90411      6.58595         0.007082      0.003237     -0.002691
      4.55676      3.38575      6.99281         0.012616     -0.000688      0.001784
     -4.59990     -1.84068      8.14012         0.002679      0.008197      0.002292
     -1.85877     -0.27079      8.19643         0.009613     -0.003446      0.001524
     -1.85653     -0.32059     11.36079         0.006961     -0.009283     -0.002792
     -0.65528      5.03083      6.36809         0.001182      0.005983     -0.004202
     -0.61798      1.97498      6.46789         0.001732      0.009439     -0.002216
     -0.57666      1.97747      3.35321         0.006670      0.005785      0.005750
      0.73137     -1.93972      8.22838         0.003143      0.006314      0.000410
      0.75666     -1.94406     11.44425         0.004819      0.001007      0.003833
      0.91745     -4.99263      8.31366         0.013377      0.007631     -0.004676
      2.11984      0.26864      3.35269         0.013398      0.009716      0.010373
      4.95505      1.88153      6.46124         0.018154      0.000134     -0.005322
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19836511 eV

  ML energy  without entropy=     -320.19836511  ML energy(sigma->0) =     -320.19836511

      MLFF:  cpu time      0.0110: real time      0.0119
     LOOP+:  cpu time      0.0110: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.23956525 E(eV): -.32019837E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      691  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.89961   -13.02730   -12.33486     1.46762    -0.72100     0.13753
  in kB     -25.68736   -25.94164   -24.56276     2.92252    -1.43575     0.27388
  external pressure =      -25.40 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.40 kB
  Total+kin.   -25.687     -25.941     -24.563       2.923      -1.436       0.274
  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)
 -----------------------------------------------------------------------------------
      2.14114      0.26829      6.57211         0.006603      0.014563     -0.001457
     -4.07091      2.46760      9.37615        -0.116437     -0.037125     -0.077340
      1.35015     -1.87947      4.83932        -0.036827      0.013317     -0.001349
      0.32935     -1.76939      5.22838        -0.008842      0.009514     -0.001243
      1.33520     -2.26728      3.81952        -0.011336      0.003023     -0.000320
      1.94449     -2.52636      5.49143        -0.014192     -0.000901      0.000161
     -1.05836      5.10643      4.80545        -0.006306      0.004809     -0.000883
     -4.20053     -3.38133      7.78064         0.003615      0.004125      0.004065
     -3.33181     -0.86945      7.87468        -0.000742      0.009331      0.006450
     -1.70735      0.08127      9.78775         0.012663     -0.003815     -0.000124
     -1.73384      1.32934      2.43325         0.010380     -0.000760     -0.003164
     -1.68659      1.09479      7.33706         0.010891      0.000547      0.005922
     -1.07340      1.92378      4.89673        -0.007041      0.003606      0.000306
     -0.78315      3.53114      6.97131        -0.006903      0.004249     -0.000875
     -0.73613     -1.36505      7.76009        -0.002793     -0.009434     -0.005874
     -0.52560     -1.06019     11.92671         0.002579     -0.002542      0.008325
     -4.74051      1.62067      9.75242         0.010688     -0.102628      0.070672
      0.76850     -3.49339      7.71802         0.023715      0.005420     -0.004013
      0.85397      5.55733      6.64273         0.006511     -0.010088     -0.009755
      0.77418      1.10077      3.14086         0.004296      0.002863      0.013599
      0.86101     -1.86012      9.83824        -0.009904     -0.000465      0.001303
      0.88362      1.44518      6.63194         0.005967      0.013191     -0.012123
      1.52189     -4.92658      9.81164         0.011190     -0.000015     -0.002928
      1.92452     -1.11017      7.56541        -0.003228      0.017216      0.008694
      1.99563     -0.54235      4.84575         0.001775     -0.006195      0.001481
     -2.09490      1.03163     12.23057        -0.006437     -0.003402     -0.008164
     -5.84477     -1.32935      7.22763         0.005700      0.003805     -0.005967
     -1.71681      6.00565      7.13420         0.011244      0.010299      0.002369
      3.40189      1.21932      3.46403         0.002135      0.013506      0.008236
      3.71310      0.90413      6.58593         0.007071      0.003209     -0.002717
      4.55685      3.38574      6.99282         0.012570     -0.000678      0.001774
     -4.59989     -1.84065      8.14012         0.002675      0.008218      0.002307
     -1.85874     -0.27081      8.19643         0.009585     -0.003397      0.001538
     -1.85650     -0.32063     11.36077         0.006932     -0.009242     -0.002785
     -0.65527      5.03085      6.36807         0.001190      0.005974     -0.004195
     -0.61798      1.97502      6.46788         0.001758      0.009402     -0.002235
     -0.57663      1.97750      3.35323         0.006660      0.005780      0.005712
      0.73139     -1.93969      8.22838         0.003117      0.006298      0.000417
      0.75668     -1.94405     11.44427         0.004817      0.001023      0.003823
      0.91750     -4.99260      8.31364         0.013267      0.007605     -0.004660
      2.11989      0.26868      3.35273         0.013304      0.009644      0.010358
      4.95512      1.88153      6.46122         0.018091      0.000151     -0.005342
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19873139 eV

  ML energy  without entropy=     -320.19873139  ML energy(sigma->0) =     -320.19873139

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.24143657 E(eV): -.32019873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      692  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.90387   -13.03519   -12.33690     1.46593    -0.72053     0.13836
  in kB     -25.69584   -25.95734   -24.56683     2.91915    -1.43481     0.27551
  external pressure =      -25.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.41 kB
  Total+kin.   -25.696     -25.957     -24.567       2.919      -1.435       0.276
  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)
 -----------------------------------------------------------------------------------
      2.14117      0.26835      6.57210         0.006583      0.014496     -0.001487
     -4.07197      2.46727      9.37545        -0.116135     -0.037199     -0.077267
      1.34982     -1.87935      4.83931        -0.036832      0.013277     -0.001344
      0.32903     -1.76904      5.22834        -0.008851      0.009497     -0.001267
      1.33478     -2.26716      3.81950        -0.011308      0.003000     -0.000314
      1.94398     -2.52640      5.49143        -0.014199     -0.000891      0.000186
     -1.05840      5.10646      4.80544        -0.006301      0.004847     -0.000876
     -4.20050     -3.38130      7.78067         0.003612      0.004134      0.004096
     -3.33182     -0.86938      7.87472        -0.000735      0.009321      0.006428
     -1.70726      0.08125      9.78775         0.012609     -0.003766     -0.000118
     -1.73377      1.32933      2.43323         0.010356     -0.000729     -0.003182
     -1.68652      1.09480      7.33710         0.010878      0.000560      0.005911
     -1.07345      1.92381      4.89673        -0.007009      0.003545      0.000293
     -0.78320      3.53117      6.97130        -0.006886      0.004231     -0.000908
     -0.73615     -1.36512      7.76005        -0.002789     -0.009388     -0.005832
     -0.52559     -1.06021     11.92676         0.002583     -0.002507      0.008286
     -4.74044      1.61997      9.75291         0.011144     -0.102308      0.070714
      0.76867     -3.49335      7.71799         0.023583      0.005404     -0.004000
      0.85401      5.55726      6.64266         0.006509     -0.010082     -0.009740
      0.77421      1.10079      3.14095         0.004286      0.002867      0.013506
      0.86094     -1.86013      9.83825        -0.009853     -0.000473      0.001301
      0.88366      1.44527      6.63186         0.005974      0.013169     -0.012092
      1.52197     -4.92658      9.81162         0.011156      0.000015     -0.002934
      1.92450     -1.11005      7.56547        -0.003231      0.017161      0.008664
      1.99565     -0.54239      4.84576         0.001658     -0.006210      0.001473
     -2.09495      1.03161     12.23052        -0.006462     -0.003393     -0.008141
     -5.84473     -1.32933      7.22759         0.005689      0.003814     -0.005948
     -1.71673      6.00572      7.13421         0.011214      0.010238      0.002388
      3.40190      1.21941      3.46409         0.002108      0.013424      0.008281
      3.71315      0.90415      6.58591         0.007059      0.003181     -0.002744
      4.55694      3.38574      6.99283         0.012524     -0.000668      0.001765
     -4.59988     -1.84062      8.14013         0.002671      0.008240      0.002321
     -1.85870     -0.27082      8.19644         0.009558     -0.003350      0.001551
     -1.85648     -0.32066     11.36076         0.006903     -0.009200     -0.002778
     -0.65527      5.03088      6.36805         0.001199      0.005964     -0.004189
     -0.61797      1.97506      6.46787         0.001784      0.009364     -0.002253
     -0.57660      1.97752      3.35326         0.006649      0.005775      0.005674
      0.73140     -1.93967      8.22838         0.003090      0.006281      0.000424
      0.75670     -1.94405     11.44428         0.004815      0.001039      0.003813
      0.91755     -4.99257      8.31362         0.013158      0.007578     -0.004643
      2.11994      0.26871      3.35277         0.013211      0.009572      0.010344
      4.95519      1.88153      6.46120         0.018028      0.000169     -0.005362
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19909682 eV

  ML energy  without entropy=     -320.19909682  ML energy(sigma->0) =     -320.19909682

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.24330729 E(eV): -.32019910E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      693  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.90813   -13.04307   -12.33893     1.46423    -0.72006     0.13918
  in kB     -25.70433   -25.97304   -24.57087     2.91576    -1.43387     0.27715
  external pressure =      -25.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.42 kB
  Total+kin.   -25.704     -25.973     -24.571       2.916      -1.434       0.277
  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)
 -----------------------------------------------------------------------------------
      2.14120      0.26841      6.57209         0.006563      0.014430     -0.001516
     -4.07304      2.46693      9.37474        -0.115833     -0.037274     -0.077195
      1.34949     -1.87923      4.83930        -0.036837      0.013236     -0.001339
      0.32871     -1.76870      5.22829        -0.008860      0.009481     -0.001290
      1.33437     -2.26705      3.81949        -0.011279      0.002976     -0.000309
      1.94346     -2.52643      5.49144        -0.014207     -0.000880      0.000211
     -1.05845      5.10650      4.80543        -0.006297      0.004885     -0.000870
     -4.20048     -3.38127      7.78070         0.003609      0.004144      0.004126
     -3.33182     -0.86932      7.87476        -0.000727      0.009311      0.006406
     -1.70718      0.08122      9.78775         0.012555     -0.003718     -0.000112
     -1.73370      1.32933      2.43321         0.010332     -0.000699     -0.003200
     -1.68644      1.09480      7.33714         0.010865      0.000572      0.005899
     -1.07350      1.92383      4.89674        -0.006977      0.003484      0.000280
     -0.78325      3.53120      6.97130        -0.006870      0.004214     -0.000941
     -0.73617     -1.36518      7.76001        -0.002785     -0.009342     -0.005790
     -0.52557     -1.06022     11.92682         0.002588     -0.002471      0.008247
     -4.74037      1.61926      9.75339         0.011598     -0.101987      0.070754
      0.76883     -3.49331      7.71796         0.023452      0.005388     -0.003988
      0.85406      5.55719      6.64260         0.006507     -0.010075     -0.009725
      0.77424      1.10081      3.14105         0.004276      0.002871      0.013413
      0.86087     -1.86013      9.83826        -0.009802     -0.000482      0.001298
      0.88370      1.44536      6.63178         0.005981      0.013147     -0.012061
      1.52205     -4.92658      9.81160         0.011121      0.000044     -0.002941
      1.92448     -1.10993      7.56553        -0.003233      0.017106      0.008634
      1.99566     -0.54243      4.84577         0.001541     -0.006224      0.001465
     -2.09499      1.03159     12.23046        -0.006486     -0.003383     -0.008117
     -5.84469     -1.32930      7.22755         0.005677      0.003823     -0.005928
     -1.71666      6.00579      7.13423         0.011184      0.010177      0.002407
      3.40192      1.21950      3.46414         0.002082      0.013342      0.008326
      3.71319      0.90417      6.58589         0.007047      0.003154     -0.002770
      4.55702      3.38573      6.99284         0.012478     -0.000658      0.001756
     -4.59987     -1.84059      8.14014         0.002667      0.008260      0.002335
     -1.85866     -0.27084      8.19644         0.009530     -0.003302      0.001564
     -1.85645     -0.32070     11.36075         0.006875     -0.009159     -0.002770
     -0.65526      5.03090      6.36804         0.001207      0.005955     -0.004183
     -0.61796      1.97509      6.46787         0.001810      0.009326     -0.002271
     -0.57658      1.97754      3.35328         0.006639      0.005770      0.005636
      0.73141     -1.93964      8.22838         0.003064      0.006265      0.000431
      0.75671     -1.94404     11.44430         0.004812      0.001055      0.003803
      0.91760     -4.99254      8.31360         0.013049      0.007552     -0.004626
      2.11999      0.26875      3.35281         0.013118      0.009500      0.010329
      4.95526      1.88153      6.46118         0.017965      0.000186     -0.005381
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19946142 eV

  ML energy  without entropy=     -320.19946142  ML energy(sigma->0) =     -320.19946142

      MLFF:  cpu time      0.0097: real time      0.0200
     LOOP+:  cpu time      0.0097: real time      0.0200

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.24517743 E(eV): -.32019946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      694  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.91240   -13.05095   -12.34095     1.46251    -0.71958     0.14000
  in kB     -25.71283   -25.98873   -24.57488     2.91234    -1.43291     0.27879
  external pressure =      -25.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.43 kB
  Total+kin.   -25.713     -25.989     -24.575       2.912      -1.433       0.279
  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)
 -----------------------------------------------------------------------------------
      2.14122      0.26847      6.57209         0.006544      0.014364     -0.001545
     -4.07410      2.46659      9.37404        -0.115530     -0.037350     -0.077122
      1.34915     -1.87911      4.83929        -0.036841      0.013196     -0.001333
      0.32838     -1.76835      5.22825        -0.008870      0.009464     -0.001313
      1.33395     -2.26694      3.81948        -0.011251      0.002953     -0.000303
      1.94294     -2.52646      5.49145        -0.014213     -0.000870      0.000235
     -1.05849      5.10653      4.80543        -0.006292      0.004923     -0.000863
     -4.20046     -3.38125      7.78073         0.003606      0.004153      0.004156
     -3.33183     -0.86926      7.87481        -0.000720      0.009301      0.006384
     -1.70709      0.08120      9.78775         0.012502     -0.003670     -0.000106
     -1.73363      1.32932      2.43319         0.010308     -0.000669     -0.003217
     -1.68637      1.09480      7.33718         0.010853      0.000585      0.005887
     -1.07354      1.92386      4.89674        -0.006945      0.003423      0.000267
     -0.78330      3.53123      6.97129        -0.006853      0.004196     -0.000975
     -0.73619     -1.36525      7.75997        -0.002781     -0.009296     -0.005748
     -0.52555     -1.06024     11.92688         0.002592     -0.002436      0.008208
     -4.74030      1.61856      9.75387         0.012048     -0.101665      0.070793
      0.76899     -3.49328      7.71793         0.023321      0.005372     -0.003975
      0.85410      5.55712      6.64253         0.006505     -0.010068     -0.009711
      0.77427      1.10083      3.14114         0.004266      0.002876      0.013321
      0.86080     -1.86013      9.83827        -0.009750     -0.000490      0.001296
      0.88374      1.44545      6.63169         0.005988      0.013125     -0.012030
      1.52212     -4.92658      9.81158         0.011086      0.000074     -0.002947
      1.92446     -1.10981      7.56559        -0.003235      0.017051      0.008604
      1.99567     -0.54248      4.84578         0.001424     -0.006238      0.001456
     -2.09503      1.03156     12.23040        -0.006510     -0.003374     -0.008093
     -5.84465     -1.32927      7.22751         0.005666      0.003832     -0.005908
     -1.71658      6.00586      7.13425         0.011154      0.010116      0.002426
      3.40193      1.21959      3.46420         0.002056      0.013260      0.008371
      3.71324      0.90420      6.58587         0.007035      0.003126     -0.002796
      4.55711      3.38573      6.99285         0.012432     -0.000647      0.001746
     -4.59986     -1.84056      8.14015         0.002662      0.008281      0.002349
     -1.85862     -0.27085      8.19645         0.009503     -0.003255      0.001577
     -1.85642     -0.32074     11.36074         0.006846     -0.009118     -0.002763
     -0.65526      5.03092      6.36802         0.001216      0.005945     -0.004176
     -0.61796      1.97513      6.46786         0.001836      0.009289     -0.002289
     -0.57655      1.97756      3.35330         0.006629      0.005765      0.005599
      0.73142     -1.93962      8.22839         0.003038      0.006248      0.000439
      0.75673     -1.94404     11.44431         0.004810      0.001071      0.003794
      0.91765     -4.99251      8.31358         0.012941      0.007525     -0.004609
      2.12005      0.26879      3.35285         0.013026      0.009429      0.010314
      4.95533      1.88153      6.46116         0.017902      0.000203     -0.005400
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.19982518 eV

  ML energy  without entropy=     -320.19982518  ML energy(sigma->0) =     -320.19982518

      MLFF:  cpu time      0.0107: real time      0.0121
     LOOP+:  cpu time      0.0107: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.24704699 E(eV): -.32019983E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      695  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.91667   -13.05883   -12.34295     1.46078    -0.71909     0.14083
  in kB     -25.72134   -26.00442   -24.57886     2.90890    -1.43195     0.28043
  external pressure =      -25.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.43 kB
  Total+kin.   -25.721     -26.004     -24.579       2.909      -1.432       0.281
  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)
 -----------------------------------------------------------------------------------
      2.14125      0.26852      6.57208         0.006524      0.014298     -0.001574
     -4.07516      2.46625      9.37333        -0.115227     -0.037426     -0.077050
      1.34881     -1.87899      4.83927        -0.036845      0.013155     -0.001327
      0.32806     -1.76800      5.22820        -0.008878      0.009448     -0.001335
      1.33354     -2.26683      3.81947        -0.011223      0.002929     -0.000297
      1.94242     -2.52650      5.49145        -0.014220     -0.000859      0.000260
     -1.05853      5.10656      4.80542        -0.006286      0.004960     -0.000857
     -4.20043     -3.38122      7.78075         0.003602      0.004162      0.004185
     -3.33183     -0.86919      7.87485        -0.000713      0.009290      0.006362
     -1.70700      0.08117      9.78775         0.012448     -0.003623     -0.000099
     -1.73356      1.32932      2.43316         0.010283     -0.000639     -0.003234
     -1.68629      1.09481      7.33722         0.010840      0.000597      0.005875
     -1.07359      1.92388      4.89674        -0.006913      0.003363      0.000254
     -0.78334      3.53126      6.97128        -0.006837      0.004178     -0.001008
     -0.73621     -1.36531      7.75993        -0.002777     -0.009250     -0.005707
     -0.52553     -1.06026     11.92693         0.002596     -0.002401      0.008169
     -4.74023      1.61786      9.75436         0.012495     -0.101341      0.070830
      0.76915     -3.49324      7.71791         0.023190      0.005356     -0.003961
      0.85415      5.55705      6.64246         0.006503     -0.010062     -0.009696
      0.77430      1.10085      3.14123         0.004256      0.002880      0.013228
      0.86073     -1.86014      9.83828        -0.009699     -0.000498      0.001294
      0.88378      1.44554      6.63161         0.005995      0.013102     -0.011998
      1.52220     -4.92658      9.81156         0.011052      0.000104     -0.002953
      1.92443     -1.10970      7.56565        -0.003237      0.016997      0.008574
      1.99568     -0.54252      4.84579         0.001309     -0.006252      0.001448
     -2.09508      1.03154     12.23035        -0.006534     -0.003364     -0.008069
     -5.84461     -1.32925      7.22747         0.005654      0.003841     -0.005889
     -1.71650      6.00593      7.13426         0.011124      0.010056      0.002445
      3.40195      1.21969      3.46426         0.002030      0.013179      0.008416
      3.71329      0.90422      6.58586         0.007023      0.003099     -0.002821
      4.55719      3.38573      6.99287         0.012386     -0.000637      0.001737
     -4.59985     -1.84052      8.14016         0.002658      0.008300      0.002363
     -1.85859     -0.27086      8.19646         0.009476     -0.003208      0.001589
     -1.85639     -0.32077     11.36073         0.006817     -0.009077     -0.002755
     -0.65525      5.03095      6.36801         0.001224      0.005935     -0.004170
     -0.61795      1.97517      6.46785         0.001861      0.009251     -0.002306
     -0.57653      1.97759      3.35332         0.006618      0.005759      0.005561
      0.73144     -1.93959      8.22839         0.003012      0.006232      0.000446
      0.75675     -1.94404     11.44432         0.004807      0.001087      0.003784
      0.91771     -4.99248      8.31357         0.012833      0.007499     -0.004592
      2.12010      0.26883      3.35289         0.012934      0.009358      0.010299
      4.95540      1.88154      6.46114         0.017839      0.000221     -0.005418
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20018811 eV

  ML energy  without entropy=     -320.20018811  ML energy(sigma->0) =     -320.20018811

      MLFF:  cpu time      0.0100: real time      0.0182
     LOOP+:  cpu time      0.0100: real time      0.0182

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.24891596 E(eV): -.32020019E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      696  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.92095   -13.06670   -12.34493     1.45904    -0.71861     0.14165
  in kB     -25.72986   -26.02010   -24.58280     2.90543    -1.43098     0.28207
  external pressure =      -25.44 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.44 kB
  Total+kin.   -25.730     -26.020     -24.583       2.905      -1.431       0.282
  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)
 -----------------------------------------------------------------------------------
      2.14128      0.26858      6.57208         0.006505      0.014233     -0.001603
     -4.07622      2.46591      9.37263        -0.114924     -0.037504     -0.076977
      1.34848     -1.87886      4.83926        -0.036849      0.013115     -0.001321
      0.32773     -1.76765      5.22816        -0.008887      0.009432     -0.001358
      1.33313     -2.26672      3.81946        -0.011196      0.002906     -0.000292
      1.94190     -2.52653      5.49146        -0.014227     -0.000849      0.000284
     -1.05857      5.10660      4.80542        -0.006281      0.004997     -0.000851
     -4.20041     -3.38119      7.78078         0.003599      0.004170      0.004214
     -3.33184     -0.86913      7.87490        -0.000706      0.009279      0.006340
     -1.70692      0.08114      9.78775         0.012394     -0.003576     -0.000093
     -1.73348      1.32931      2.43314         0.010258     -0.000610     -0.003251
     -1.68622      1.09481      7.33726         0.010826      0.000609      0.005863
     -1.07364      1.92391      4.89674        -0.006881      0.003303      0.000242
     -0.78339      3.53129      6.97128        -0.006821      0.004161     -0.001041
     -0.73623     -1.36537      7.75989        -0.002772     -0.009204     -0.005665
     -0.52551     -1.06028     11.92699         0.002600     -0.002366      0.008130
     -4.74015      1.61716      9.75484         0.012938     -0.101017      0.070865
      0.76932     -3.49320      7.71788         0.023059      0.005340     -0.003948
      0.85419      5.55698      6.64240         0.006501     -0.010055     -0.009681
      0.77433      1.10087      3.14133         0.004246      0.002885      0.013135
      0.86067     -1.86014      9.83829        -0.009648     -0.000506      0.001292
      0.88383      1.44563      6.63153         0.006001      0.013080     -0.011967
      1.52228     -4.92658      9.81154         0.011017      0.000133     -0.002959
      1.92441     -1.10958      7.56571        -0.003239      0.016942      0.008544
      1.99569     -0.54256      4.84580         0.001194     -0.006266      0.001440
     -2.09512      1.03152     12.23029        -0.006557     -0.003355     -0.008045
     -5.84457     -1.32922      7.22743         0.005642      0.003850     -0.005869
     -1.71642      6.00600      7.13428         0.011095      0.009995      0.002464
      3.40196      1.21978      3.46431         0.002005      0.013098      0.008461
      3.71334      0.90424      6.58584         0.007012      0.003071     -0.002847
      4.55728      3.38572      6.99288         0.012340     -0.000627      0.001728
     -4.59984     -1.84049      8.14017         0.002654      0.008320      0.002376
     -1.85855     -0.27087      8.19646         0.009448     -0.003161      0.001602
     -1.85637     -0.32081     11.36072         0.006789     -0.009035     -0.002748
     -0.65525      5.03097      6.36799         0.001233      0.005925     -0.004163
     -0.61794      1.97520      6.46784         0.001886      0.009213     -0.002324
     -0.57650      1.97761      3.35335         0.006608      0.005754      0.005523
      0.73145     -1.93957      8.22839         0.002986      0.006216      0.000454
      0.75677     -1.94403     11.44434         0.004805      0.001104      0.003774
      0.91776     -4.99245      8.31355         0.012726      0.007473     -0.004574
      2.12015      0.26886      3.35293         0.012843      0.009287      0.010284
      4.95547      1.88154      6.46112         0.017776      0.000238     -0.005437
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20055020 eV

  ML energy  without entropy=     -320.20055020  ML energy(sigma->0) =     -320.20055020

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.25078434 E(eV): -.32020055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      697  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.92524   -13.07457   -12.34689     1.45729    -0.71811     0.14248
  in kB     -25.73839   -26.03577   -24.58672     2.90193    -1.43000     0.28372
  external pressure =      -25.45 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.45 kB
  Total+kin.   -25.738     -26.036     -24.587       2.902      -1.430       0.284
  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)
 -----------------------------------------------------------------------------------
      2.14130      0.26864      6.57207         0.006485      0.014167     -0.001631
     -4.07727      2.46557      9.37192        -0.114620     -0.037581     -0.076905
      1.34814     -1.87874      4.83925        -0.036852      0.013075     -0.001315
      0.32741     -1.76731      5.22811        -0.008896      0.009415     -0.001380
      1.33272     -2.26662      3.81945        -0.011168      0.002883     -0.000286
      1.94138     -2.52656      5.49147        -0.014233     -0.000838      0.000308
     -1.05862      5.10663      4.80541        -0.006276      0.005033     -0.000845
     -4.20038     -3.38116      7.78081         0.003595      0.004179      0.004242
     -3.33184     -0.86906      7.87494        -0.000699      0.009268      0.006317
     -1.70683      0.08112      9.78775         0.012341     -0.003529     -0.000087
     -1.73341      1.32931      2.43312         0.010234     -0.000580     -0.003268
     -1.68614      1.09482      7.33730         0.010813      0.000621      0.005850
     -1.07369      1.92393      4.89674        -0.006848      0.003243      0.000229
     -0.78344      3.53131      6.97127        -0.006804      0.004143     -0.001074
     -0.73625     -1.36544      7.75985        -0.002768     -0.009159     -0.005624
     -0.52550     -1.06029     11.92705         0.002604     -0.002332      0.008091
     -4.74006      1.61646      9.75533         0.013379     -0.100691      0.070899
      0.76948     -3.49317      7.71785         0.022929      0.005324     -0.003935
      0.85424      5.55692      6.64233         0.006498     -0.010047     -0.009666
      0.77435      1.10089      3.14142         0.004237      0.002889      0.013043
      0.86060     -1.86014      9.83829        -0.009597     -0.000513      0.001290
      0.88387      1.44572      6.63144         0.006008      0.013058     -0.011935
      1.52235     -4.92658      9.81152         0.010983      0.000163     -0.002965
      1.92439     -1.10946      7.56577        -0.003241      0.016887      0.008514
      1.99570     -0.54260      4.84581         0.001079     -0.006279      0.001431
     -2.09517      1.03149     12.23024        -0.006581     -0.003345     -0.008021
     -5.84454     -1.32920      7.22739         0.005631      0.003859     -0.005849
     -1.71635      6.00607      7.13429         0.011065      0.009935      0.002483
      3.40198      1.21987      3.46437         0.001979      0.013017      0.008506
      3.71339      0.90426      6.58582         0.007000      0.003044     -0.002872
      4.55736      3.38572      6.99289         0.012293     -0.000617      0.001719
     -4.59983     -1.84046      8.14018         0.002650      0.008339      0.002389
     -1.85851     -0.27089      8.19647         0.009421     -0.003115      0.001614
     -1.85634     -0.32084     11.36071         0.006760     -0.008994     -0.002740
     -0.65524      5.03099      6.36797         0.001241      0.005916     -0.004157
     -0.61793      1.97524      6.46783         0.001912      0.009176     -0.002342
     -0.57647      1.97763      3.35337         0.006598      0.005748      0.005485
      0.73146     -1.93954      8.22839         0.002960      0.006200      0.000461
      0.75679     -1.94403     11.44435         0.004802      0.001120      0.003765
      0.91781     -4.99242      8.31353         0.012620      0.007446     -0.004556
      2.12020      0.26890      3.35297         0.012752      0.009216      0.010270
      4.95554      1.88154      6.46109         0.017713      0.000256     -0.005455
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20091146 eV

  ML energy  without entropy=     -320.20091146  ML energy(sigma->0) =     -320.20091146

      MLFF:  cpu time      0.0099: real time      0.0237
     LOOP+:  cpu time      0.0099: real time      0.0237

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.25265214 E(eV): -.32020091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      698  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.92955   -13.08245   -12.34885     1.45552    -0.71762     0.14332
  in kB     -25.74698   -26.05145   -24.59063     2.89842    -1.42901     0.28539
  external pressure =      -25.46 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.46 kB
  Total+kin.   -25.747     -26.051     -24.590       2.898      -1.429       0.286
  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)
 -----------------------------------------------------------------------------------
      2.14133      0.26870      6.57206         0.006466      0.014102     -0.001658
     -4.07833      2.46523      9.37121        -0.114316     -0.037659     -0.076833
      1.34780     -1.87862      4.83924        -0.036855      0.013036     -0.001309
      0.32708     -1.76696      5.22806        -0.008904      0.009399     -0.001401
      1.33230     -2.26651      3.81944        -0.011145      0.002861     -0.000279
      1.94086     -2.52659      5.49148        -0.014239     -0.000828      0.000332
     -1.05866      5.10666      4.80540        -0.006270      0.005069     -0.000839
     -4.20036     -3.38113      7.78084         0.003592      0.004187      0.004270
     -3.33185     -0.86900      7.87498        -0.000691      0.009257      0.006295
     -1.70675      0.08109      9.78775         0.012287     -0.003483     -0.000081
     -1.73334      1.32930      2.43310         0.010209     -0.000551     -0.003284
     -1.68607      1.09482      7.33734         0.010800      0.000633      0.005838
     -1.07374      1.92395      4.89675        -0.006815      0.003184      0.000216
     -0.78348      3.53134      6.97126        -0.006788      0.004126     -0.001107
     -0.73627     -1.36550      7.75981        -0.002763     -0.009113     -0.005582
     -0.52548     -1.06031     11.92710         0.002608     -0.002297      0.008053
     -4.73998      1.61577      9.75581         0.013816     -0.100364      0.070930
      0.76963     -3.49313      7.71783         0.022800      0.005308     -0.003921
      0.85428      5.55685      6.64226         0.006496     -0.010040     -0.009651
      0.77438      1.10091      3.14151         0.004227      0.002893      0.012950
      0.86053     -1.86015      9.83830        -0.009545     -0.000520      0.001288
      0.88391      1.44581      6.63136         0.006014      0.013035     -0.011903
      1.52243     -4.92658      9.81150         0.010949      0.000192     -0.002970
      1.92437     -1.10934      7.56583        -0.003243      0.016833      0.008484
      1.99571     -0.54265      4.84582         0.000965     -0.006293      0.001423
     -2.09521      1.03147     12.23018        -0.006604     -0.003336     -0.007997
     -5.84450     -1.32917      7.22735         0.005623      0.003867     -0.005831
     -1.71627      6.00614      7.13431         0.011036      0.009875      0.002502
      3.40199      1.21996      3.46443         0.001954      0.012937      0.008551
      3.71344      0.90428      6.58580         0.006988      0.003017     -0.002897
      4.55745      3.38571      6.99290         0.012247     -0.000607      0.001710
     -4.59982     -1.84043      8.14019         0.002646      0.008357      0.002402
     -1.85847     -0.27090      8.19647         0.009393     -0.003069      0.001626
     -1.85631     -0.32088     11.36070         0.006732     -0.008953     -0.002733
     -0.65524      5.03102      6.36796         0.001250      0.005906     -0.004150
     -0.61793      1.97528      6.46782         0.001936      0.009138     -0.002359
     -0.57645      1.97765      3.35339         0.006588      0.005742      0.005446
      0.73147     -1.93952      8.22839         0.002935      0.006184      0.000469
      0.75681     -1.94402     11.44437         0.004799      0.001136      0.003756
      0.91786     -4.99239      8.31351         0.012514      0.007420     -0.004538
      2.12025      0.26894      3.35301         0.012661      0.009146      0.010255
      4.95561      1.88154      6.46107         0.017650      0.000273     -0.005472
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20127189 eV

  ML energy  without entropy=     -320.20127189  ML energy(sigma->0) =     -320.20127189

      MLFF:  cpu time      0.0111: real time      0.0120
     LOOP+:  cpu time      0.0111: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.25451935 E(eV): -.32020127E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      699  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.93384   -13.09031   -12.35079     1.45374    -0.71711     0.14414
  in kB     -25.75553   -26.06712   -24.59448     2.89488    -1.42801     0.28704
  external pressure =      -25.47 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.47 kB
  Total+kin.   -25.755     -26.067     -24.594       2.895      -1.428       0.287
  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)
 -----------------------------------------------------------------------------------
      2.14136      0.26876      6.57206         0.006446      0.014037     -0.001686
     -4.07938      2.46488      9.37051        -0.114011     -0.037738     -0.076761
      1.34746     -1.87850      4.83922        -0.036858      0.012996     -0.001301
      0.32676     -1.76661      5.22801        -0.008912      0.009383     -0.001423
      1.33189     -2.26640      3.81942        -0.011118      0.002837     -0.000274
      1.94034     -2.52662      5.49149        -0.014245     -0.000817      0.000355
     -1.05870      5.10670      4.80540        -0.006264      0.005104     -0.000833
     -4.20033     -3.38110      7.78087         0.003588      0.004196      0.004297
     -3.33185     -0.86894      7.87503        -0.000684      0.009246      0.006272
     -1.70666      0.08107      9.78775         0.012234     -0.003437     -0.000075
     -1.73327      1.32930      2.43308         0.010184     -0.000522     -0.003300
     -1.68599      1.09482      7.33738         0.010786      0.000644      0.005825
     -1.07378      1.92398      4.89675        -0.006783      0.003124      0.000203
     -0.78353      3.53137      6.97126        -0.006772      0.004108     -0.001139
     -0.73629     -1.36557      7.75977        -0.002758     -0.009068     -0.005541
     -0.52546     -1.06033     11.92716         0.002612     -0.002263      0.008014
     -4.73989      1.61507      9.75630         0.014251     -0.100035      0.070960
      0.76979     -3.49309      7.71780         0.022670      0.005292     -0.003907
      0.85433      5.55678      6.64220         0.006493     -0.010033     -0.009636
      0.77441      1.10093      3.14160         0.004218      0.002897      0.012858
      0.86047     -1.86015      9.83831        -0.009494     -0.000528      0.001287
      0.88395      1.44590      6.63128         0.006020      0.013013     -0.011871
      1.52251     -4.92658      9.81148         0.010915      0.000221     -0.002975
      1.92435     -1.10923      7.56589        -0.003244      0.016778      0.008454
      1.99572     -0.54269      4.84583         0.000852     -0.006306      0.001415
     -2.09526      1.03145     12.23013        -0.006626     -0.003327     -0.007972
     -5.84446     -1.32914      7.22731         0.005611      0.003876     -0.005811
     -1.71620      6.00621      7.13433         0.011006      0.009815      0.002521
      3.40200      1.22005      3.46449         0.001929      0.012856      0.008596
      3.71348      0.90430      6.58578         0.006976      0.002990     -0.002922
      4.55753      3.38571      6.99291         0.012201     -0.000596      0.001701
     -4.59981     -1.84039      8.14020         0.002642      0.008375      0.002414
     -1.85844     -0.27091      8.19648         0.009366     -0.003023      0.001638
     -1.85629     -0.32091     11.36069         0.006703     -0.008912     -0.002725
     -0.65523      5.03104      6.36794         0.001258      0.005896     -0.004144
     -0.61792      1.97531      6.46781         0.001961      0.009101     -0.002377
     -0.57642      1.97768      3.35341         0.006578      0.005736      0.005408
      0.73148     -1.93949      8.22839         0.002910      0.006168      0.000477
      0.75683     -1.94402     11.44438         0.004796      0.001153      0.003746
      0.91791     -4.99236      8.31349         0.012408      0.007394     -0.004519
      2.12030      0.26897      3.35305         0.012571      0.009076      0.010240
      4.95568      1.88154      6.46105         0.017587      0.000291     -0.005490
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20163148 eV

  ML energy  without entropy=     -320.20163148  ML energy(sigma->0) =     -320.20163148

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.25638599 E(eV): -.32020163E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      700  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.93814   -13.09818   -12.35271     1.45195    -0.71660     0.14497
  in kB     -25.76409   -26.08278   -24.59831     2.89131    -1.42700     0.28869
  external pressure =      -25.48 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.48 kB
  Total+kin.   -25.764     -26.083     -24.598       2.891      -1.427       0.289
  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)
 -----------------------------------------------------------------------------------
      2.14138      0.26882      6.57205         0.006427      0.013973     -0.001713
     -4.08044      2.46454      9.36980        -0.113707     -0.037817     -0.076689
      1.34713     -1.87838      4.83921        -0.036861      0.012957     -0.001294
      0.32643     -1.76627      5.22796        -0.008920      0.009367     -0.001444
      1.33148     -2.26629      3.81941        -0.011091      0.002814     -0.000269
      1.93981     -2.52665      5.49150        -0.014251     -0.000807      0.000379
     -1.05875      5.10673      4.80539        -0.006258      0.005139     -0.000827
     -4.20031     -3.38107      7.78090         0.003584      0.004203      0.004324
     -3.33186     -0.86887      7.87507        -0.000677      0.009234      0.006249
     -1.70658      0.08105      9.78775         0.012181     -0.003392     -0.000069
     -1.73320      1.32930      2.43305         0.010158     -0.000493     -0.003316
     -1.68592      1.09483      7.33742         0.010772      0.000656      0.005812
     -1.07383      1.92400      4.89675        -0.006750      0.003065      0.000191
     -0.78358      3.53140      6.97125        -0.006756      0.004091     -0.001172
     -0.73631     -1.36563      7.75973        -0.002754     -0.009023     -0.005500
     -0.52544     -1.06034     11.92722         0.002616     -0.002229      0.007976
     -4.73980      1.61438      9.75679         0.014682     -0.099706      0.070989
      0.76995     -3.49306      7.71777         0.022541      0.005276     -0.003893
      0.85437      5.55671      6.64213         0.006491     -0.010025     -0.009620
      0.77444      1.10095      3.14169         0.004208      0.002901      0.012765
      0.86040     -1.86015      9.83832        -0.009443     -0.000534      0.001285
      0.88399      1.44599      6.63120         0.006026      0.012990     -0.011839
      1.52258     -4.92658      9.81146         0.010882      0.000251     -0.002980
      1.92432     -1.10911      7.56595        -0.003246      0.016724      0.008424
      1.99573     -0.54273      4.84584         0.000739     -0.006319      0.001407
     -2.09530      1.03142     12.23007        -0.006649     -0.003317     -0.007948
     -5.84442     -1.32912      7.22727         0.005598      0.003885     -0.005791
     -1.71612      6.00628      7.13435         0.010977      0.009756      0.002540
      3.40202      1.22014      3.46455         0.001904      0.012776      0.008640
      3.71353      0.90433      6.58576         0.006964      0.002964     -0.002946
      4.55762      3.38570      6.99293         0.012155     -0.000586      0.001692
     -4.59980     -1.84036      8.14021         0.002637      0.008393      0.002427
     -1.85840     -0.27092      8.19649         0.009339     -0.002978      0.001650
     -1.85626     -0.32095     11.36068         0.006675     -0.008871     -0.002717
     -0.65523      5.03106      6.36792         0.001266      0.005886     -0.004137
     -0.61791      1.97535      6.46780         0.001986      0.009063     -0.002394
     -0.57640      1.97770      3.35343         0.006567      0.005730      0.005370
      0.73149     -1.93947      8.22840         0.002885      0.006152      0.000485
      0.75685     -1.94401     11.44440         0.004793      0.001169      0.003737
      0.91796     -4.99233      8.31348         0.012304      0.007368     -0.004500
      2.12035      0.26901      3.35310         0.012481      0.009006      0.010225
      4.95575      1.88154      6.46103         0.017524      0.000308     -0.005507
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20199025 eV

  ML energy  without entropy=     -320.20199025  ML energy(sigma->0) =     -320.20199025

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.25825205 E(eV): -.32020199E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      701  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.94244   -13.10604   -12.35462     1.45015    -0.71609     0.14580
  in kB     -25.77265   -26.09844   -24.60210     2.88772    -1.42597     0.29034
  external pressure =      -25.49 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.49 kB
  Total+kin.   -25.772     -26.098     -24.602       2.888      -1.426       0.290
  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)
 -----------------------------------------------------------------------------------
      2.14141      0.26887      6.57204         0.006407      0.013909     -0.001739
     -4.08149      2.46419      9.36909        -0.113401     -0.037897     -0.076617
      1.34679     -1.87826      4.83920        -0.036864      0.012918     -0.001287
      0.32610     -1.76592      5.22791        -0.008928      0.009351     -0.001464
      1.33107     -2.26619      3.81940        -0.011064      0.002792     -0.000264
      1.93929     -2.52668      5.49151        -0.014256     -0.000797      0.000402
     -1.05879      5.10677      4.80539        -0.006252      0.005174     -0.000821
     -4.20028     -3.38104      7.78093         0.003580      0.004211      0.004350
     -3.33186     -0.86881      7.87512        -0.000670      0.009222      0.006227
     -1.70649      0.08102      9.78775         0.012127     -0.003347     -0.000063
     -1.73313      1.32929      2.43303         0.010133     -0.000465     -0.003332
     -1.68585      1.09483      7.33746         0.010758      0.000667      0.005799
     -1.07388      1.92402      4.89675        -0.006717      0.003006      0.000178
     -0.78362      3.53143      6.97124        -0.006739      0.004073     -0.001204
     -0.73632     -1.36569      7.75969        -0.002749     -0.008977     -0.005459
     -0.52543     -1.06036     11.92727         0.002620     -0.002194      0.007938
     -4.73970      1.61368      9.75728         0.015110     -0.099375      0.071015
      0.77011     -3.49302      7.71774         0.022413      0.005260     -0.003879
      0.85442      5.55664      6.64206         0.006488     -0.010018     -0.009605
      0.77447      1.10097      3.14178         0.004199      0.002906      0.012673
      0.86033     -1.86016      9.83833        -0.009392     -0.000541      0.001283
      0.88403      1.44608      6.63111         0.006032      0.012968     -0.011807
      1.52266     -4.92657      9.81144         0.010848      0.000280     -0.002985
      1.92430     -1.10900      7.56600        -0.003247      0.016669      0.008394
      1.99574     -0.54278      4.84585         0.000626     -0.006332      0.001399
     -2.09535      1.03140     12.23002        -0.006671     -0.003308     -0.007923
     -5.84438     -1.32909      7.22723         0.005586      0.003893     -0.005771
     -1.71604      6.00635      7.13436         0.010948      0.009696      0.002559
      3.40203      1.22023      3.46460         0.001879      0.012697      0.008685
      3.71358      0.90435      6.58574         0.006951      0.002937     -0.002970
      4.55770      3.38570      6.99294         0.012108     -0.000575      0.001683
     -4.59979     -1.84033      8.14022         0.002633      0.008410      0.002439
     -1.85836     -0.27094      8.19649         0.009311     -0.002932      0.001661
     -1.85623     -0.32098     11.36067         0.006646     -0.008829     -0.002709
     -0.65522      5.03109      6.36791         0.001275      0.005876     -0.004131
     -0.61790      1.97538      6.46779         0.002010      0.009026     -0.002411
     -0.57637      1.97772      3.35345         0.006557      0.005723      0.005332
      0.73151     -1.93945      8.22840         0.002860      0.006136      0.000493
      0.75686     -1.94401     11.44441         0.004790      0.001185      0.003728
      0.91801     -4.99231      8.31346         0.012199      0.007342     -0.004481
      2.12040      0.26905      3.35314         0.012392      0.008937      0.010210
      4.95582      1.88154      6.46101         0.017461      0.000326     -0.005523
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20234818 eV

  ML energy  without entropy=     -320.20234818  ML energy(sigma->0) =     -320.20234818

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.26011752 E(eV): -.32020235E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      702  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.94675   -13.11391   -12.35651     1.44833    -0.71557     0.14663
  in kB     -25.78123   -26.11409   -24.60587     2.88410    -1.42494     0.29199
  external pressure =      -25.50 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.50 kB
  Total+kin.   -25.781     -26.114     -24.606       2.884      -1.425       0.292
  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)
 -----------------------------------------------------------------------------------
      2.14144      0.26893      6.57204         0.006388      0.013845     -0.001765
     -4.08254      2.46384      9.36839        -0.113095     -0.037977     -0.076545
      1.34645     -1.87814      4.83919        -0.036866      0.012879     -0.001280
      0.32577     -1.76558      5.22785        -0.008936      0.009335     -0.001484
      1.33066     -2.26608      3.81939        -0.011037      0.002769     -0.000258
      1.93877     -2.52671      5.49152        -0.014261     -0.000787      0.000425
     -1.05883      5.10680      4.80538        -0.006245      0.005208     -0.000816
     -4.20026     -3.38102      7.78096         0.003576      0.004219      0.004376
     -3.33186     -0.86875      7.87516        -0.000662      0.009210      0.006204
     -1.70641      0.08100      9.78775         0.012074     -0.003302     -0.000057
     -1.73306      1.32929      2.43301         0.010107     -0.000436     -0.003347
     -1.68577      1.09484      7.33750         0.010744      0.000678      0.005786
     -1.07392      1.92404      4.89675        -0.006683      0.002948      0.000165
     -0.78367      3.53146      6.97123        -0.006723      0.004056     -0.001237
     -0.73634     -1.36575      7.75965        -0.002744     -0.008932     -0.005419
     -0.52541     -1.06037     11.92733         0.002623     -0.002160      0.007900
     -4.73960      1.61299      9.75777         0.015535     -0.099043      0.071040
      0.77027     -3.49298      7.71772         0.022284      0.005244     -0.003865
      0.85446      5.55657      6.64200         0.006485     -0.010010     -0.009590
      0.77450      1.10099      3.14187         0.004190      0.002910      0.012580
      0.86027     -1.86016      9.83834        -0.009341     -0.000548      0.001281
      0.88407      1.44617      6.63103         0.006037      0.012945     -0.011774
      1.52273     -4.92657      9.81142         0.010815      0.000309     -0.002989
      1.92428     -1.10888      7.56606        -0.003249      0.016614      0.008364
      1.99574     -0.54282      4.84586         0.000515     -0.006345      0.001391
     -2.09539      1.03138     12.22996        -0.006692     -0.003299     -0.007898
     -5.84434     -1.32906      7.22719         0.005574      0.003902     -0.005751
     -1.71597      6.00641      7.13438         0.010918      0.009636      0.002577
      3.40205      1.22032      3.46466         0.001855      0.012617      0.008729
      3.71363      0.90437      6.58572         0.006939      0.002911     -0.002994
      4.55779      3.38569      6.99295         0.012062     -0.000565      0.001674
     -4.59978     -1.84030      8.14023         0.002629      0.008427      0.002450
     -1.85833     -0.27095      8.19650         0.009284     -0.002888      0.001673
     -1.85621     -0.32102     11.36066         0.006618     -0.008788     -0.002701
     -0.65522      5.03111      6.36789         0.001283      0.005865     -0.004124
     -0.61790      1.97542      6.46778         0.002034      0.008988     -0.002429
     -0.57634      1.97774      3.35348         0.006547      0.005717      0.005293
      0.73152     -1.93942      8.22840         0.002836      0.006120      0.000501
      0.75688     -1.94401     11.44443         0.004787      0.001202      0.003719
      0.91806     -4.99228      8.31344         0.012095      0.007316     -0.004462
      2.12045      0.26908      3.35318         0.012303      0.008868      0.010195
      4.95589      1.88154      6.46099         0.017398      0.000343     -0.005540
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20270529 eV

  ML energy  without entropy=     -320.20270529  ML energy(sigma->0) =     -320.20270529

      MLFF:  cpu time      0.0102: real time      0.0173
     LOOP+:  cpu time      0.0102: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.26198241 E(eV): -.32020271E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      703  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.95106   -13.12176   -12.35838     1.44650    -0.71505     0.14746
  in kB     -25.78981   -26.12974   -24.60961     2.88046    -1.42391     0.29365
  external pressure =      -25.51 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.51 kB
  Total+kin.   -25.790     -26.130     -24.609       2.880      -1.424       0.294
  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)
 -----------------------------------------------------------------------------------
      2.14146      0.26899      6.57203         0.006368      0.013781     -0.001791
     -4.08359      2.46349      9.36768        -0.112789     -0.038058     -0.076473
      1.34611     -1.87802      4.83918        -0.036868      0.012839     -0.001273
      0.32545     -1.76523      5.22780        -0.008944      0.009319     -0.001505
      1.33025     -2.26598      3.81938        -0.011011      0.002747     -0.000252
      1.93824     -2.52674      5.49154        -0.014266     -0.000777      0.000448
     -1.05888      5.10684      4.80538        -0.006239      0.005241     -0.000810
     -4.20023     -3.38099      7.78099         0.003572      0.004226      0.004401
     -3.33187     -0.86868      7.87520        -0.000655      0.009197      0.006181
     -1.70632      0.08097      9.78775         0.012021     -0.003257     -0.000052
     -1.73299      1.32929      2.43298         0.010082     -0.000408     -0.003362
     -1.68570      1.09484      7.33755         0.010730      0.000689      0.005773
     -1.07397      1.92406      4.89675        -0.006650      0.002889      0.000152
     -0.78372      3.53149      6.97122        -0.006707      0.004038     -0.001269
     -0.73636     -1.36582      7.75962        -0.002739     -0.008887     -0.005378
     -0.52539     -1.06039     11.92738         0.002627     -0.002127      0.007863
     -4.73950      1.61230      9.75826         0.015956     -0.098709      0.071063
      0.77042     -3.49295      7.71769         0.022156      0.005228     -0.003850
      0.85451      5.55650      6.64193         0.006482     -0.010002     -0.009574
      0.77453      1.10101      3.14195         0.004180      0.002914      0.012488
      0.86020     -1.86016      9.83835        -0.009290     -0.000554      0.001280
      0.88412      1.44626      6.63095         0.006043      0.012923     -0.011741
      1.52281     -4.92657      9.81140         0.010781      0.000338     -0.002993
      1.92426     -1.10876      7.56612        -0.003250      0.016560      0.008335
      1.99575     -0.54286      4.84587         0.000403     -0.006357      0.001383
     -2.09544      1.03135     12.22991        -0.006714     -0.003289     -0.007873
     -5.84430     -1.32904      7.22715         0.005561      0.003911     -0.005731
     -1.71589      6.00648      7.13440         0.010889      0.009577      0.002596
      3.40206      1.22041      3.46472         0.001831      0.012537      0.008774
      3.71368      0.90439      6.58570         0.006927      0.002885     -0.003018
      4.55787      3.38569      6.99296         0.012016     -0.000555      0.001665
     -4.59977     -1.84026      8.14023         0.002625      0.008443      0.002462
     -1.85829     -0.27096      8.19651         0.009256     -0.002843      0.001684
     -1.85618     -0.32105     11.36064         0.006589     -0.008747     -0.002693
     -0.65521      5.03113      6.36787         0.001291      0.005855     -0.004118
     -0.61789      1.97545      6.46778         0.002058      0.008951     -0.002446
     -0.57632      1.97777      3.35350         0.006537      0.005710      0.005255
      0.73153     -1.93940      8.22840         0.002811      0.006105      0.000509
      0.75690     -1.94400     11.44444         0.004784      0.001218      0.003710
      0.91810     -4.99225      8.31342         0.011992      0.007290     -0.004443
      2.12050      0.26912      3.35322         0.012215      0.008799      0.010180
      4.95596      1.88154      6.46097         0.017336      0.000361     -0.005556
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20306157 eV

  ML energy  without entropy=     -320.20306157  ML energy(sigma->0) =     -320.20306157

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.26384672 E(eV): -.32020306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      704  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.95537   -13.12962   -12.36025     1.44466    -0.71453     0.14829
  in kB     -25.79841   -26.14539   -24.61331     2.87679    -1.42286     0.29530
  external pressure =      -25.52 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.52 kB
  Total+kin.   -25.798     -26.145     -24.613       2.877      -1.423       0.295
  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)
 -----------------------------------------------------------------------------------
      2.14149      0.26905      6.57202         0.006349      0.013717     -0.001817
     -4.08463      2.46314      9.36697        -0.112482     -0.038139     -0.076401
      1.34577     -1.87790      4.83916        -0.036870      0.012800     -0.001266
      0.32512     -1.76489      5.22775        -0.008951      0.009304     -0.001524
      1.32984     -2.26588      3.81937        -0.010985      0.002724     -0.000246
      1.93771     -2.52677      5.49155        -0.014271     -0.000767      0.000471
     -1.05892      5.10687      4.80537        -0.006232      0.005274     -0.000804
     -4.20021     -3.38096      7.78102         0.003567      0.004233      0.004426
     -3.33187     -0.86862      7.87524        -0.000648      0.009185      0.006158
     -1.70624      0.08095      9.78775         0.011968     -0.003213     -0.000046
     -1.73292      1.32928      2.43296         0.010056     -0.000380     -0.003376
     -1.68562      1.09485      7.33759         0.010716      0.000699      0.005759
     -1.07402      1.92408      4.89675        -0.006616      0.002831      0.000140
     -0.78377      3.53151      6.97122        -0.006691      0.004021     -0.001301
     -0.73638     -1.36588      7.75958        -0.002734     -0.008842     -0.005338
     -0.52537     -1.06040     11.92744         0.002630     -0.002093      0.007825
     -4.73940      1.61161      9.75875         0.016375     -0.098375      0.071084
      0.77058     -3.49291      7.71766         0.022029      0.005212     -0.003835
      0.85455      5.55643      6.64186         0.006479     -0.009994     -0.009559
      0.77456      1.10103      3.14204         0.004171      0.002918      0.012396
      0.86014     -1.86017      9.83836        -0.009239     -0.000560      0.001278
      0.88416      1.44635      6.63087         0.006048      0.012900     -0.011709
      1.52288     -4.92657      9.81137         0.010748      0.000367     -0.002997
      1.92423     -1.10865      7.56618        -0.003251      0.016506      0.008305
      1.99575     -0.54291      4.84588         0.000293     -0.006370      0.001375
     -2.09549      1.03133     12.22985        -0.006735     -0.003280     -0.007848
     -5.84426     -1.32901      7.22711         0.005549      0.003920     -0.005711
     -1.71581      6.00655      7.13442         0.010860      0.009518      0.002614
      3.40207      1.22049      3.46478         0.001807      0.012458      0.008818
      3.71373      0.90441      6.58568         0.006915      0.002859     -0.003041
      4.55796      3.38569      6.99297         0.011970     -0.000544      0.001656
     -4.59976     -1.84023      8.14024         0.002621      0.008459      0.002473
     -1.85825     -0.27097      8.19651         0.009229     -0.002799      0.001695
     -1.85616     -0.32109     11.36063         0.006561     -0.008706     -0.002685
     -0.65521      5.03116      6.36786         0.001300      0.005845     -0.004111
     -0.61788      1.97549      6.46777         0.002082      0.008913     -0.002463
     -0.57629      1.97779      3.35352         0.006527      0.005703      0.005216
      0.73154     -1.93937      8.22840         0.002787      0.006089      0.000517
      0.75692     -1.94400     11.44446         0.004780      0.001235      0.003701
      0.91815     -4.99222      8.31340         0.011889      0.007264     -0.004423
      2.12055      0.26915      3.35326         0.012127      0.008730      0.010165
      4.95603      1.88154      6.46094         0.017273      0.000379     -0.005571
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20341703 eV

  ML energy  without entropy=     -320.20341703  ML energy(sigma->0) =     -320.20341703

      MLFF:  cpu time      0.0101: real time      0.0139
     LOOP+:  cpu time      0.0101: real time      0.0139

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.26571045 E(eV): -.32020342E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      705  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.95969   -13.13747   -12.36209     1.44280    -0.71400     0.14913
  in kB     -25.80701   -26.16102   -24.61699     2.87310    -1.42180     0.29696
  external pressure =      -25.53 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.53 kB
  Total+kin.   -25.807     -26.161     -24.617       2.873      -1.422       0.297
  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)
 -----------------------------------------------------------------------------------
      2.14152      0.26910      6.57201         0.006330      0.013654     -0.001842
     -4.08568      2.46279      9.36627        -0.112175     -0.038220     -0.076329
      1.34543     -1.87779      4.83915        -0.036872      0.012761     -0.001258
      0.32478     -1.76454      5.22769        -0.008959      0.009288     -0.001544
      1.32944     -2.26578      3.81936        -0.010960      0.002702     -0.000240
      1.93718     -2.52680      5.49157        -0.014276     -0.000757      0.000494
     -1.05896      5.10691      4.80536        -0.006225      0.005307     -0.000799
     -4.20018     -3.38093      7.78105         0.003563      0.004241      0.004450
     -3.33188     -0.86855      7.87529        -0.000641      0.009172      0.006135
     -1.70615      0.08093      9.78774         0.011915     -0.003170     -0.000040
     -1.73285      1.32928      2.43294         0.010030     -0.000352     -0.003391
     -1.68555      1.09485      7.33763         0.010702      0.000710      0.005745
     -1.07406      1.92410      4.89676        -0.006583      0.002773      0.000127
     -0.78381      3.53154      6.97121        -0.006675      0.004003     -0.001333
     -0.73640     -1.36594      7.75954        -0.002728     -0.008797     -0.005298
     -0.52535     -1.06042     11.92749         0.002633     -0.002059      0.007788
     -4.73929      1.61093      9.75925         0.016790     -0.098039      0.071103
      0.77073     -3.49287      7.71764         0.021902      0.005196     -0.003820
      0.85460      5.55636      6.64180         0.006476     -0.009985     -0.009543
      0.77459      1.10105      3.14213         0.004162      0.002922      0.012304
      0.86007     -1.86017      9.83837        -0.009188     -0.000566      0.001277
      0.88420      1.44644      6.63079         0.006054      0.012877     -0.011676
      1.52296     -4.92657      9.81135         0.010715      0.000396     -0.003001
      1.92421     -1.10853      7.56624        -0.003252      0.016451      0.008275
      1.99575     -0.54295      4.84589         0.000183     -0.006382      0.001367
     -2.09553      1.03131     12.22980        -0.006756     -0.003271     -0.007822
     -5.84422     -1.32898      7.22707         0.005537      0.003928     -0.005691
     -1.71574      6.00662      7.13443         0.010831      0.009459      0.002633
      3.40208      1.22058      3.46484         0.001783      0.012379      0.008862
      3.71377      0.90443      6.58566         0.006902      0.002833     -0.003065
      4.55804      3.38568      6.99299         0.011923     -0.000534      0.001647
     -4.59975     -1.84020      8.14025         0.002617      0.008475      0.002484
     -1.85822     -0.27098      8.19652         0.009201     -0.002755      0.001706
     -1.85613     -0.32112     11.36062         0.006533     -0.008665     -0.002676
     -0.65520      5.03118      6.36784         0.001308      0.005834     -0.004105
     -0.61787      1.97553      6.46776         0.002106      0.008876     -0.002480
     -0.57627      1.97781      3.35354         0.006518      0.005696      0.005178
      0.73155     -1.93935      8.22841         0.002763      0.006073      0.000526
      0.75694     -1.94399     11.44447         0.004777      0.001251      0.003693
      0.91820     -4.99219      8.31339         0.011787      0.007239     -0.004403
      2.12060      0.26919      3.35330         0.012039      0.008661      0.010150
      4.95610      1.88155      6.46092         0.017210      0.000396     -0.005587
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20377165 eV

  ML energy  without entropy=     -320.20377165  ML energy(sigma->0) =     -320.20377165

      MLFF:  cpu time      0.0100: real time      0.0187
     LOOP+:  cpu time      0.0100: real time      0.0187

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.26757360 E(eV): -.32020377E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      706  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.96402   -13.14532   -12.36392     1.44094    -0.71346     0.14996
  in kB     -25.81562   -26.17666   -24.62063     2.86938    -1.42073     0.29863
  external pressure =      -25.54 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.54 kB
  Total+kin.   -25.815     -26.176     -24.620       2.869      -1.421       0.299
  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)
 -----------------------------------------------------------------------------------
      2.14154      0.26916      6.57201         0.006310      0.013590     -0.001867
     -4.08672      2.46244      9.36556        -0.111867     -0.038302     -0.076256
      1.34509     -1.87767      4.83914        -0.036873      0.012722     -0.001251
      0.32445     -1.76419      5.22764        -0.008966      0.009272     -0.001563
      1.32903     -2.26567      3.81935        -0.010934      0.002680     -0.000234
      1.93666     -2.52683      5.49159        -0.014280     -0.000747      0.000516
     -1.05901      5.10695      4.80536        -0.006218      0.005340     -0.000794
     -4.20016     -3.38090      7.78108         0.003558      0.004247      0.004474
     -3.33188     -0.86849      7.87533        -0.000634      0.009159      0.006112
     -1.70607      0.08090      9.78774         0.011862     -0.003126     -0.000034
     -1.73278      1.32928      2.43292         0.010004     -0.000325     -0.003405
     -1.68547      1.09486      7.33767         0.010687      0.000720      0.005732
     -1.07411      1.92412      4.89676        -0.006549      0.002716      0.000114
     -0.78386      3.53157      6.97120        -0.006659      0.003985     -0.001365
     -0.73642     -1.36600      7.75950        -0.002723     -0.008753     -0.005258
     -0.52533     -1.06043     11.92755         0.002637     -0.002026      0.007750
     -4.73918      1.61024      9.75974         0.017203     -0.097702      0.071120
      0.77089     -3.49284      7.71761         0.021775      0.005180     -0.003805
      0.85464      5.55629      6.64173         0.006473     -0.009977     -0.009527
      0.77462      1.10107      3.14222         0.004154      0.002926      0.012212
      0.86001     -1.86018      9.83837        -0.009137     -0.000571      0.001275
      0.88424      1.44653      6.63071         0.006059      0.012854     -0.011643
      1.52303     -4.92656      9.81133         0.010682      0.000424     -0.003005
      1.92419     -1.10842      7.56630        -0.003253      0.016397      0.008245
      1.99576     -0.54300      4.84590         0.000073     -0.006394      0.001359
     -2.09558      1.03129     12.22974        -0.006777     -0.003262     -0.007797
     -5.84419     -1.32895      7.22703         0.005525      0.003937     -0.005670
     -1.71566      6.00668      7.13445         0.010802      0.009400      0.002651
      3.40210      1.22067      3.46491         0.001759      0.012300      0.008906
      3.71382      0.90445      6.58564         0.006890      0.002807     -0.003088
      4.55812      3.38568      6.99300         0.011877     -0.000523      0.001639
     -4.59974     -1.84016      8.14026         0.002612      0.008490      0.002494
     -1.85818     -0.27099      8.19653         0.009174     -0.002712      0.001717
     -1.85610     -0.32116     11.36061         0.006504     -0.008625     -0.002668
     -0.65520      5.03120      6.36783         0.001316      0.005824     -0.004098
     -0.61787      1.97556      6.46775         0.002130      0.008839     -0.002497
     -0.57624      1.97783      3.35356         0.006508      0.005688      0.005139
      0.73156     -1.93932      8.22841         0.002739      0.006058      0.000534
      0.75696     -1.94399     11.44449         0.004773      0.001268      0.003684
      0.91825     -4.99216      8.31337         0.011685      0.007213     -0.004382
      2.12064      0.26922      3.35334         0.011952      0.008593      0.010135
      4.95616      1.88155      6.46090         0.017147      0.000414     -0.005602
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20412545 eV

  ML energy  without entropy=     -320.20412545  ML energy(sigma->0) =     -320.20412545

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.26943617 E(eV): -.32020413E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      707  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.96835   -13.15317   -12.36574     1.43906    -0.71292     0.15080
  in kB     -25.82424   -26.19228   -24.62424     2.86563    -1.41966     0.30029
  external pressure =      -25.55 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.55 kB
  Total+kin.   -25.824     -26.192     -24.624       2.866      -1.420       0.300
  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)
 -----------------------------------------------------------------------------------
      2.14157      0.26922      6.57200         0.006291      0.013527     -0.001892
     -4.08776      2.46209      9.36485        -0.111559     -0.038384     -0.076184
      1.34474     -1.87755      4.83913        -0.036874      0.012684     -0.001243
      0.32412     -1.76385      5.22758        -0.008973      0.009256     -0.001583
      1.32862     -2.26557      3.81935        -0.010909      0.002658     -0.000229
      1.93613     -2.52686      5.49160        -0.014285     -0.000737      0.000538
     -1.05905      5.10698      4.80535        -0.006210      0.005371     -0.000788
     -4.20013     -3.38087      7.78111         0.003554      0.004254      0.004497
     -3.33189     -0.86843      7.87537        -0.000626      0.009146      0.006089
     -1.70599      0.08088      9.78774         0.011809     -0.003083     -0.000029
     -1.73271      1.32927      2.43289         0.009977     -0.000297     -0.003419
     -1.68540      1.09486      7.33771         0.010672      0.000730      0.005718
     -1.07416      1.92414      4.89676        -0.006515      0.002658      0.000101
     -0.78390      3.53160      6.97119        -0.006643      0.003968     -0.001396
     -0.73644     -1.36606      7.75947        -0.002718     -0.008708     -0.005218
     -0.52532     -1.06045     11.92760         0.002640     -0.001992      0.007713
     -4.73907      1.60956      9.76024         0.017612     -0.097363      0.071135
      0.77104     -3.49280      7.71758         0.021648      0.005164     -0.003790
      0.85469      5.55622      6.64166         0.006470     -0.009968     -0.009511
      0.77465      1.10109      3.14230         0.004145      0.002930      0.012119
      0.85994     -1.86018      9.83838        -0.009086     -0.000577      0.001274
      0.88428      1.44662      6.63062         0.006064      0.012831     -0.011609
      1.52311     -4.92656      9.81131         0.010650      0.000453     -0.003008
      1.92417     -1.10830      7.56635        -0.003253      0.016342      0.008216
      1.99576     -0.54304      4.84591        -0.000036     -0.006406      0.001352
     -2.09563      1.03126     12.22969        -0.006797     -0.003253     -0.007771
     -5.84415     -1.32893      7.22699         0.005513      0.003945     -0.005650
     -1.71559      6.00675      7.13447         0.010773      0.009341      0.002669
      3.40211      1.22076      3.46497         0.001735      0.012222      0.008950
      3.71387      0.90447      6.58561         0.006878      0.002781     -0.003110
      4.55821      3.38568      6.99301         0.011831     -0.000513      0.001630
     -4.59973     -1.84013      8.14027         0.002608      0.008504      0.002505
     -1.85814     -0.27101      8.19653         0.009147     -0.002669      0.001727
     -1.85608     -0.32119     11.36060         0.006476     -0.008584     -0.002659
     -0.65519      5.03122      6.36781         0.001324      0.005813     -0.004091
     -0.61786      1.97560      6.46774         0.002153      0.008801     -0.002513
     -0.57621      1.97786      3.35358         0.006498      0.005681      0.005101
      0.73157     -1.93930      8.22841         0.002715      0.006043      0.000543
      0.75698     -1.94398     11.44450         0.004769      0.001284      0.003675
      0.91829     -4.99213      8.31335         0.011584      0.007187     -0.004362
      2.12069      0.26926      3.35338         0.011865      0.008525      0.010120
      4.95623      1.88155      6.46088         0.017085      0.000432     -0.005616
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20447843 eV

  ML energy  without entropy=     -320.20447843  ML energy(sigma->0) =     -320.20447843

      MLFF:  cpu time      0.0099: real time      0.0206
     LOOP+:  cpu time      0.0099: real time      0.0206

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.27129815 E(eV): -.32020448E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      708  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.97268   -13.16101   -12.36754     1.43716    -0.71237     0.15164
  in kB     -25.83287   -26.20791   -24.62783     2.86186    -1.41857     0.30196
  external pressure =      -25.56 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.56 kB
  Total+kin.   -25.833     -26.208     -24.628       2.862      -1.419       0.302
  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)
 -----------------------------------------------------------------------------------
      2.14159      0.26927      6.57199         0.006272      0.013465     -0.001917
     -4.08880      2.46173      9.36414        -0.111250     -0.038466     -0.076111
      1.34440     -1.87743      4.83912        -0.036875      0.012646     -0.001235
      0.32379     -1.76350      5.22752        -0.008980      0.009240     -0.001601
      1.32821     -2.26547      3.81934        -0.010885      0.002636     -0.000223
      1.93560     -2.52689      5.49162        -0.014289     -0.000727      0.000560
     -1.05909      5.10702      4.80535        -0.006203      0.005403     -0.000783
     -4.20011     -3.38084      7.78114         0.003549      0.004261      0.004520
     -3.33189     -0.86836      7.87542        -0.000619      0.009132      0.006065
     -1.70590      0.08086      9.78774         0.011756     -0.003041     -0.000023
     -1.73264      1.32927      2.43287         0.009951     -0.000270     -0.003433
     -1.68532      1.09487      7.33775         0.010658      0.000740      0.005703
     -1.07420      1.92416      4.89676        -0.006481      0.002601      0.000089
     -0.78395      3.53163      6.97118        -0.006627      0.003950     -0.001428
     -0.73646     -1.36613      7.75943        -0.002712     -0.008663     -0.005178
     -0.52530     -1.06046     11.92766         0.002643     -0.001959      0.007676
     -4.73895      1.60887      9.76073         0.018017     -0.097023      0.071149
      0.77119     -3.49277      7.71756         0.021522      0.005148     -0.003775
      0.85473      5.55615      6.64160         0.006467     -0.009960     -0.009495
      0.77468      1.10111      3.14239         0.004136      0.002934      0.012028
      0.85988     -1.86018      9.83839        -0.009035     -0.000582      0.001273
      0.88433      1.44671      6.63054         0.006069      0.012809     -0.011576
      1.52318     -4.92656      9.81129         0.010617      0.000482     -0.003011
      1.92414     -1.10819      7.56641        -0.003254      0.016288      0.008186
      1.99576     -0.54309      4.84592        -0.000144     -0.006418      0.001344
     -2.09567      1.03124     12.22963        -0.006817     -0.003244     -0.007745
     -5.84411     -1.32890      7.22695         0.005500      0.003954     -0.005629
     -1.71551      6.00682      7.13449         0.010745      0.009282      0.002688
      3.40212      1.22084      3.46503         0.001712      0.012143      0.008994
      3.71392      0.90449      6.58559         0.006865      0.002756     -0.003133
      4.55829      3.38567      6.99302         0.011785     -0.000502      0.001621
     -4.59972     -1.84010      8.14028         0.002604      0.008519      0.002515
     -1.85811     -0.27102      8.19654         0.009119     -0.002626      0.001738
     -1.85605     -0.32123     11.36059         0.006447     -0.008543     -0.002651
     -0.65519      5.03125      6.36779         0.001333      0.005803     -0.004085
     -0.61785      1.97563      6.46773         0.002176      0.008764     -0.002530
     -0.57619      1.97788      3.35360         0.006488      0.005673      0.005062
      0.73158     -1.93928      8.22841         0.002692      0.006027      0.000551
      0.75700     -1.94398     11.44452         0.004766      0.001301      0.003667
      0.91834     -4.99210      8.31333         0.011483      0.007161     -0.004341
      2.12074      0.26929      3.35342         0.011779      0.008457      0.010105
      4.95630      1.88155      6.46086         0.017022      0.000449     -0.005631
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20483058 eV

  ML energy  without entropy=     -320.20483058  ML energy(sigma->0) =     -320.20483058

      MLFF:  cpu time      0.0100: real time      0.0257
     LOOP+:  cpu time      0.0100: real time      0.0257

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.27315956 E(eV): -.32020483E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      709  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.97702   -13.16886   -12.36932     1.43526    -0.71182     0.15248
  in kB     -25.84150   -26.22352   -24.63138     2.85807    -1.41748     0.30363
  external pressure =      -25.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.57 kB
  Total+kin.   -25.841     -26.223     -24.631       2.858      -1.418       0.304
  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)
 -----------------------------------------------------------------------------------
      2.14162      0.26933      6.57198         0.006253      0.013402     -0.001941
     -4.08984      2.46138      9.36343        -0.110941     -0.038548     -0.076038
      1.34406     -1.87731      4.83911        -0.036876      0.012607     -0.001226
      0.32346     -1.76316      5.22746        -0.008987      0.009225     -0.001620
      1.32781     -2.26537      3.81933        -0.010860      0.002614     -0.000217
      1.93507     -2.52692      5.49164        -0.014293     -0.000717      0.000582
     -1.05914      5.10706      4.80534        -0.006195      0.005434     -0.000778
     -4.20008     -3.38081      7.78117         0.003544      0.004267      0.004542
     -3.33190     -0.86830      7.87546        -0.000612      0.009119      0.006042
     -1.70582      0.08084      9.78774         0.011703     -0.002998     -0.000018
     -1.73257      1.32927      2.43284         0.009924     -0.000243     -0.003446
     -1.68525      1.09487      7.33779         0.010643      0.000750      0.005689
     -1.07425      1.92418      4.89676        -0.006447      0.002544      0.000076
     -0.78400      3.53165      6.97117        -0.006611      0.003933     -0.001459
     -0.73648     -1.36619      7.75939        -0.002706     -0.008619     -0.005138
     -0.52528     -1.06048     11.92771         0.002646     -0.001926      0.007639
     -4.73883      1.60819      9.76123         0.018420     -0.096682      0.071160
      0.77134     -3.49273      7.71753         0.021397      0.005132     -0.003759
      0.85478      5.55608      6.64153         0.006463     -0.009951     -0.009479
      0.77470      1.10113      3.14247         0.004127      0.002938      0.011936
      0.85982     -1.86019      9.83840        -0.008984     -0.000587      0.001271
      0.88437      1.44680      6.63046         0.006074      0.012786     -0.011542
      1.52326     -4.92656      9.81127         0.010585      0.000510     -0.003014
      1.92412     -1.10807      7.56647        -0.003255      0.016233      0.008156
      1.99576     -0.54313      4.84593        -0.000252     -0.006430      0.001336
     -2.09572      1.03122     12.22958        -0.006837     -0.003235     -0.007719
     -5.84407     -1.32887      7.22691         0.005488      0.003963     -0.005609
     -1.71544      6.00688      7.13451         0.010716      0.009224      0.002706
      3.40213      1.22093      3.46509         0.001689      0.012065      0.009038
      3.71397      0.90451      6.58557         0.006853      0.002730     -0.003155
      4.55837      3.38567      6.99303         0.011738     -0.000492      0.001613
     -4.59971     -1.84006      8.14029         0.002599      0.008532      0.002525
     -1.85807     -0.27103      8.19655         0.009092     -0.002583      0.001748
     -1.85603     -0.32126     11.36058         0.006419     -0.008503     -0.002642
     -0.65518      5.03127      6.36778         0.001341      0.005792     -0.004078
     -0.61784      1.97567      6.46772         0.002200      0.008726     -0.002547
     -0.57616      1.97790      3.35362         0.006478      0.005666      0.005023
      0.73160     -1.93925      8.22841         0.002669      0.006012      0.000560
      0.75702     -1.94397     11.44453         0.004762      0.001317      0.003658
      0.91839     -4.99207      8.31332         0.011382      0.007136     -0.004320
      2.12079      0.26933      3.35346         0.011693      0.008390      0.010090
      4.95637      1.88155      6.46083         0.016959      0.000467     -0.005645
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20518190 eV

  ML energy  without entropy=     -320.20518190  ML energy(sigma->0) =     -320.20518190

      MLFF:  cpu time      0.0100: real time      0.0188
     LOOP+:  cpu time      0.0100: real time      0.0188

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.27502038 E(eV): -.32020518E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      710  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.98136   -13.17670   -12.37109     1.43334    -0.71127     0.15332
  in kB     -25.85015   -26.23913   -24.63491     2.85424    -1.41637     0.30531
  external pressure =      -25.57 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.57 kB
  Total+kin.   -25.850     -26.239     -24.635       2.854      -1.416       0.305
  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)
 -----------------------------------------------------------------------------------
      2.14165      0.26938      6.57198         0.006233      0.013340     -0.001964
     -4.09088      2.46102      9.36272        -0.110631     -0.038630     -0.075965
      1.34372     -1.87719      4.83909        -0.036876      0.012569     -0.001218
      0.32312     -1.76281      5.22741        -0.008994      0.009209     -0.001638
      1.32740     -2.26527      3.81932        -0.010836      0.002592     -0.000211
      1.93453     -2.52694      5.49166        -0.014297     -0.000707      0.000604
     -1.05918      5.10709      4.80534        -0.006187      0.005464     -0.000772
     -4.20006     -3.38078      7.78120         0.003539      0.004273      0.004564
     -3.33190     -0.86823      7.87550        -0.000605      0.009105      0.006019
     -1.70574      0.08082      9.78774         0.011651     -0.002956     -0.000012
     -1.73250      1.32927      2.43282         0.009898     -0.000217     -0.003459
     -1.68517      1.09488      7.33783         0.010628      0.000759      0.005675
     -1.07429      1.92420      4.89676        -0.006413      0.002487      0.000063
     -0.78404      3.53168      6.97116        -0.006595      0.003915     -0.001491
     -0.73650     -1.36625      7.75936        -0.002701     -0.008574     -0.005099
     -0.52526     -1.06049     11.92776         0.002648     -0.001893      0.007602
     -4.73871      1.60751      9.76172         0.018820     -0.096340      0.071170
      0.77150     -3.49269      7.71750         0.021271      0.005117     -0.003743
      0.85482      5.55601      6.64146         0.006459     -0.009942     -0.009463
      0.77473      1.10115      3.14256         0.004119      0.002942      0.011844
      0.85975     -1.86019      9.83841        -0.008934     -0.000592      0.001270
      0.88441      1.44689      6.63038         0.006079      0.012763     -0.011509
      1.52333     -4.92655      9.81125         0.010552      0.000539     -0.003017
      1.92410     -1.10796      7.56653        -0.003255      0.016179      0.008126
      1.99576     -0.54317      4.84594        -0.000360     -0.006441      0.001329
     -2.09577      1.03119     12.22952        -0.006857     -0.003226     -0.007693
     -5.84403     -1.32884      7.22687         0.005476      0.003971     -0.005588
     -1.71536      6.00695      7.13452         0.010687      0.009165      0.002724
      3.40215      1.22101      3.46515         0.001666      0.011987      0.009082
      3.71401      0.90453      6.58555         0.006840      0.002705     -0.003177
      4.55846      3.38566      6.99304         0.011692     -0.000481      0.001604
     -4.59970     -1.84003      8.14030         0.002595      0.008546      0.002534
     -1.85803     -0.27104      8.19655         0.009065     -0.002541      0.001758
     -1.85600     -0.32130     11.36057         0.006391     -0.008462     -0.002633
     -0.65518      5.03129      6.36776         0.001349      0.005781     -0.004071
     -0.61783      1.97570      6.46771         0.002223      0.008689     -0.002563
     -0.57614      1.97792      3.35364         0.006469      0.005658      0.004984
      0.73161     -1.93923      8.22842         0.002646      0.005997      0.000569
      0.75704     -1.94397     11.44455         0.004758      0.001334      0.003650
      0.91843     -4.99205      8.31330         0.011283      0.007110     -0.004299
      2.12084      0.26936      3.35350         0.011607      0.008322      0.010075
      4.95644      1.88155      6.46081         0.016897      0.000485     -0.005659
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20553240 eV

  ML energy  without entropy=     -320.20553240  ML energy(sigma->0) =     -320.20553240

      MLFF:  cpu time      0.0100: real time      0.0144
     LOOP+:  cpu time      0.0100: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.27688063 E(eV): -.32020553E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      711  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.98570   -13.18454   -12.37285     1.43140    -0.71071     0.15416
  in kB     -25.85880   -26.25474   -24.63840     2.85040    -1.41526     0.30698
  external pressure =      -25.58 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.58 kB
  Total+kin.   -25.859     -26.255     -24.638       2.850      -1.415       0.307
  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)
 -----------------------------------------------------------------------------------
      2.14167      0.26944      6.57197         0.006214      0.013277     -0.001988
     -4.09192      2.46066      9.36202        -0.110320     -0.038713     -0.075892
      1.34337     -1.87708      4.83908        -0.036876      0.012531     -0.001210
      0.32279     -1.76247      5.22735        -0.009000      0.009193     -0.001656
      1.32699     -2.26517      3.81931        -0.010812      0.002571     -0.000206
      1.93400     -2.52697      5.49168        -0.014300     -0.000698      0.000626
     -1.05922      5.10713      4.80533        -0.006179      0.005495     -0.000767
     -4.20003     -3.38075      7.78123         0.003534      0.004279      0.004586
     -3.33191     -0.86817      7.87554        -0.000597      0.009091      0.005995
     -1.70566      0.08080      9.78774         0.011598     -0.002915     -0.000007
     -1.73243      1.32926      2.43280         0.009871     -0.000190     -0.003472
     -1.68510      1.09488      7.33787         0.010613      0.000769      0.005660
     -1.07434      1.92422      4.89676        -0.006378      0.002431      0.000050
     -0.78409      3.53171      6.97115        -0.006579      0.003898     -0.001522
     -0.73651     -1.36631      7.75932        -0.002695     -0.008530     -0.005059
     -0.52524     -1.06050     11.92782         0.002651     -0.001861      0.007565
     -4.73858      1.60683      9.76222         0.019216     -0.095996      0.071177
      0.77165     -3.49266      7.71748         0.021146      0.005101     -0.003727
      0.85487      5.55594      6.64140         0.006456     -0.009933     -0.009447
      0.77476      1.10117      3.14264         0.004111      0.002945      0.011752
      0.85969     -1.86019      9.83842        -0.008883     -0.000596      0.001269
      0.88445      1.44698      6.63030         0.006083      0.012739     -0.011475
      1.52341     -4.92655      9.81123         0.010520      0.000567     -0.003020
      1.92408     -1.10785      7.56658        -0.003256      0.016125      0.008097
      1.99576     -0.54322      4.84595        -0.000467     -0.006453      0.001321
     -2.09582      1.03117     12.22947        -0.006876     -0.003217     -0.007667
     -5.84399     -1.32882      7.22683         0.005464      0.003980     -0.005567
     -1.71529      6.00701      7.13454         0.010659      0.009107      0.002742
      3.40216      1.22110      3.46522         0.001643      0.011909      0.009125
      3.71406      0.90455      6.58553         0.006827      0.002680     -0.003199
      4.55854      3.38566      6.99305         0.011646     -0.000471      0.001596
     -4.59969     -1.83999      8.14031         0.002591      0.008559      0.002544
     -1.85800     -0.27105      8.19656         0.009037     -0.002499      0.001768
     -1.85597     -0.32133     11.36056         0.006362     -0.008422     -0.002624
     -0.65517      5.03132      6.36774         0.001357      0.005770     -0.004065
     -0.61782      1.97574      6.46770         0.002245      0.008652     -0.002580
     -0.57611      1.97795      3.35366         0.006459      0.005650      0.004945
      0.73162     -1.93920      8.22842         0.002623      0.005982      0.000577
      0.75705     -1.94396     11.44456         0.004753      0.001351      0.003641
      0.91848     -4.99202      8.31328         0.011183      0.007085     -0.004277
      2.12088      0.26939      3.35354         0.011522      0.008255      0.010060
      4.95651      1.88156      6.46079         0.016834      0.000502     -0.005672
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20588207 eV

  ML energy  without entropy=     -320.20588207  ML energy(sigma->0) =     -320.20588207

      MLFF:  cpu time      0.0105: real time      0.0128
     LOOP+:  cpu time      0.0105: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.27874029 E(eV): -.32020588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      712  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.99005   -13.19237   -12.37459     1.42946    -0.71015     0.15500
  in kB     -25.86747   -26.27034   -24.64187     2.84652    -1.41414     0.30866
  external pressure =      -25.59 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.59 kB
  Total+kin.   -25.867     -26.270     -24.642       2.847      -1.414       0.309
  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)
 -----------------------------------------------------------------------------------
      2.14170      0.26950      6.57196         0.006195      0.013215     -0.002011
     -4.09295      2.46030      9.36131        -0.110009     -0.038796     -0.075819
      1.34303     -1.87696      4.83907        -0.036876      0.012493     -0.001201
      0.32245     -1.76213      5.22729        -0.009007      0.009178     -0.001674
      1.32659     -2.26508      3.81930        -0.010789      0.002549     -0.000200
      1.93347     -2.52700      5.49170        -0.014303     -0.000688      0.000647
     -1.05927      5.10717      4.80533        -0.006171      0.005524     -0.000762
     -4.20001     -3.38072      7.78127         0.003529      0.004285      0.004607
     -3.33191     -0.86811      7.87559        -0.000590      0.009077      0.005972
     -1.70558      0.08077      9.78774         0.011545     -0.002873     -0.000001
     -1.73236      1.32926      2.43277         0.009844     -0.000164     -0.003484
     -1.68503      1.09489      7.33791         0.010597      0.000778      0.005645
     -1.07438      1.92424      4.89676        -0.006344      0.002375      0.000038
     -0.78414      3.53174      6.97114        -0.006563      0.003880     -0.001553
     -0.73653     -1.36637      7.75928        -0.002689     -0.008486     -0.005020
     -0.52522     -1.06052     11.92787         0.002654     -0.001828      0.007529
     -4.73845      1.60616      9.76272         0.019610     -0.095651      0.071183
      0.77180     -3.49262      7.71745         0.021022      0.005085     -0.003711
      0.85491      5.55587      6.64133         0.006452     -0.009924     -0.009430
      0.77479      1.10119      3.14273         0.004102      0.002949      0.011660
      0.85963     -1.86020      9.83843        -0.008832     -0.000601      0.001268
      0.88450      1.44707      6.63022         0.006088      0.012716     -0.011441
      1.52348     -4.92655      9.81121         0.010488      0.000595     -0.003022
      1.92405     -1.10773      7.56664        -0.003256      0.016070      0.008067
      1.99576     -0.54326      4.84596        -0.000573     -0.006464      0.001314
     -2.09586      1.03115     12.22942        -0.006895     -0.003208     -0.007641
     -5.84396     -1.32879      7.22679         0.005451      0.003988     -0.005547
     -1.71521      6.00708      7.13456         0.010630      0.009049      0.002760
      3.40217      1.22118      3.46528         0.001620      0.011832      0.009169
      3.71411      0.90456      6.58551         0.006815      0.002655     -0.003221
      4.55862      3.38566      6.99307         0.011600     -0.000460      0.001588
     -4.59968     -1.83996      8.14032         0.002586      0.008571      0.002553
     -1.85796     -0.27106      8.19657         0.009010     -0.002458      0.001778
     -1.85595     -0.32136     11.36055         0.006334     -0.008381     -0.002615
     -0.65517      5.03134      6.36773         0.001365      0.005759     -0.004058
     -0.61781      1.97577      6.46769         0.002268      0.008614     -0.002596
     -0.57609      1.97797      3.35368         0.006450      0.005641      0.004907
      0.73163     -1.93918      8.22842         0.002600      0.005967      0.000586
      0.75707     -1.94396     11.44458         0.004749      0.001367      0.003633
      0.91853     -4.99199      8.31326         0.011085      0.007059     -0.004255
      2.12093      0.26943      3.35358         0.011437      0.008188      0.010045
      4.95657      1.88156      6.46077         0.016772      0.000520     -0.005685
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20623091 eV

  ML energy  without entropy=     -320.20623091  ML energy(sigma->0) =     -320.20623091

      MLFF:  cpu time      0.0133: real time      0.0135
     LOOP+:  cpu time      0.0133: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.28059937 E(eV): -.32020623E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      713  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.99441   -13.20020   -12.37631     1.42750    -0.70958     0.15585
  in kB     -25.87614   -26.28594   -24.64530     2.84262    -1.41300     0.31034
  external pressure =      -25.60 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.60 kB
  Total+kin.   -25.876     -26.286     -24.645       2.843      -1.413       0.310
  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)
 -----------------------------------------------------------------------------------
      2.14172      0.26955      6.57195         0.006176      0.013154     -0.002034
     -4.09399      2.45994      9.36060        -0.109698     -0.038879     -0.075745
      1.34268     -1.87684      4.83906        -0.036876      0.012455     -0.001193
      0.32211     -1.76178      5.22722        -0.009013      0.009162     -0.001692
      1.32618     -2.26498      3.81930        -0.010765      0.002528     -0.000194
      1.93293     -2.52702      5.49173        -0.014307     -0.000679      0.000668
     -1.05931      5.10721      4.80532        -0.006162      0.005554     -0.000757
     -4.19998     -3.38069      7.78130         0.003524      0.004290      0.004627
     -3.33191     -0.86804      7.87563        -0.000583      0.009062      0.005948
     -1.70549      0.08075      9.78774         0.011493     -0.002832      0.000004
     -1.73229      1.32926      2.43275         0.009817     -0.000138     -0.003497
     -1.68495      1.09489      7.33794         0.010582      0.000787      0.005630
     -1.07443      1.92425      4.89676        -0.006309      0.002319      0.000025
     -0.78418      3.53176      6.97113        -0.006547      0.003862     -0.001583
     -0.73655     -1.36643      7.75925        -0.002683     -0.008442     -0.004981
     -0.52521     -1.06053     11.92792         0.002656     -0.001796      0.007493
     -4.73832      1.60548      9.76322         0.020000     -0.095304      0.071186
      0.77194     -3.49259      7.71742         0.020897      0.005069     -0.003695
      0.85496      5.55580      6.64127         0.006448     -0.009914     -0.009414
      0.77482      1.10121      3.14281         0.004094      0.002953      0.011569
      0.85956     -1.86020      9.83844        -0.008782     -0.000605      0.001267
      0.88454      1.44716      6.63014         0.006092      0.012693     -0.011407
      1.52355     -4.92654      9.81119         0.010456      0.000623     -0.003024
      1.92403     -1.10762      7.56670        -0.003256      0.016016      0.008037
      1.99576     -0.54331      4.84597        -0.000679     -0.006476      0.001306
     -2.09591      1.03113     12.22936        -0.006914     -0.003199     -0.007614
     -5.84392     -1.32876      7.22675         0.005439      0.003997     -0.005526
     -1.71514      6.00714      7.13458         0.010601      0.008991      0.002778
      3.40218      1.22127      3.46534         0.001598      0.011754      0.009212
      3.71416      0.90458      6.58548         0.006802      0.002631     -0.003243
      4.55870      3.38565      6.99308         0.011553     -0.000450      0.001579
     -4.59966     -1.83993      8.14033         0.002582      0.008583      0.002562
     -1.85792     -0.27107      8.19657         0.008983     -0.002416      0.001787
     -1.85592     -0.32140     11.36054         0.006305     -0.008341     -0.002606
     -0.65516      5.03136      6.36771         0.001373      0.005748     -0.004051
     -0.61781      1.97581      6.46768         0.002291      0.008577     -0.002612
     -0.57606      1.97799      3.35370         0.006440      0.005633      0.004868
      0.73164     -1.93916      8.22842         0.002577      0.005951      0.000595
      0.75709     -1.94395     11.44459         0.004745      0.001384      0.003625
      0.91857     -4.99196      8.31325         0.010986      0.007034     -0.004234
      2.12098      0.26946      3.35362         0.011353      0.008121      0.010030
      4.95664      1.88156      6.46074         0.016709      0.000537     -0.005698
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20657893 eV

  ML energy  without entropy=     -320.20657893  ML energy(sigma->0) =     -320.20657893

      MLFF:  cpu time      0.0149: real time      0.0152
     LOOP+:  cpu time      0.0149: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.28245787 E(eV): -.32020658E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      714  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -12.99877   -13.20803   -12.37802     1.42553    -0.70900     0.15669
  in kB     -25.88481   -26.30153   -24.64871     2.83870    -1.41186     0.31203
  external pressure =      -25.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.61 kB
  Total+kin.   -25.885     -26.301     -24.649       2.839      -1.412       0.312
  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)
 -----------------------------------------------------------------------------------
      2.14175      0.26961      6.57194         0.006157      0.013092     -0.002057
     -4.09502      2.45958      9.35989        -0.109386     -0.038962     -0.075671
      1.34234     -1.87672      4.83905        -0.036876      0.012417     -0.001184
      0.32178     -1.76144      5.22716        -0.009019      0.009147     -0.001709
      1.32578     -2.26488      3.81929        -0.010742      0.002506     -0.000188
      1.93240     -2.52705      5.49175        -0.014310     -0.000669      0.000690
     -1.05935      5.10725      4.80531        -0.006154      0.005582     -0.000752
     -4.19996     -3.38066      7.78133         0.003518      0.004296      0.004647
     -3.33192     -0.86798      7.87567        -0.000576      0.009048      0.005925
     -1.70541      0.08073      9.78774         0.011441     -0.002792      0.000010
     -1.73222      1.32926      2.43272         0.009790     -0.000112     -0.003509
     -1.68488      1.09490      7.33798         0.010567      0.000796      0.005615
     -1.07447      1.92427      4.89676        -0.006274      0.002264      0.000012
     -0.78423      3.53179      6.97112        -0.006531      0.003845     -0.001614
     -0.73657     -1.36649      7.75921        -0.002677     -0.008398     -0.004942
     -0.52519     -1.06054     11.92798         0.002659     -0.001763      0.007456
     -4.73819      1.60481      9.76372         0.020387     -0.094957      0.071188
      0.77209     -3.49255      7.71740         0.020774      0.005053     -0.003679
      0.85500      5.55573      6.64120         0.006444     -0.009905     -0.009398
      0.77485      1.10123      3.14289         0.004086      0.002957      0.011477
      0.85950     -1.86021      9.83845        -0.008731     -0.000609      0.001266
      0.88458      1.44725      6.63006         0.006096      0.012670     -0.011372
      1.52363     -4.92654      9.81117         0.010424      0.000652     -0.003026
      1.92401     -1.10751      7.56675        -0.003256      0.015962      0.008008
      1.99575     -0.54335      4.84598        -0.000785     -0.006487      0.001299
     -2.09596      1.03110     12.22931        -0.006932     -0.003190     -0.007587
     -5.84388     -1.32873      7.22671         0.005426      0.004005     -0.005505
     -1.71506      6.00720      7.13460         0.010573      0.008933      0.002796
      3.40219      1.22135      3.46541         0.001575      0.011677      0.009255
      3.71421      0.90460      6.58546         0.006789      0.002606     -0.003264
      4.55878      3.38565      6.99309         0.011507     -0.000439      0.001571
     -4.59965     -1.83989      8.14034         0.002578      0.008595      0.002571
     -1.85789     -0.27108      8.19658         0.008955     -0.002375      0.001797
     -1.85590     -0.32143     11.36053         0.006277     -0.008301     -0.002597
     -0.65516      5.03139      6.36770         0.001381      0.005737     -0.004044
     -0.61780      1.97584      6.46767         0.002313      0.008540     -0.002628
     -0.57603      1.97801      3.35372         0.006431      0.005624      0.004829
      0.73165     -1.93913      8.22842         0.002555      0.005937      0.000604
      0.75711     -1.94395     11.44460         0.004741      0.001401      0.003617
      0.91862     -4.99193      8.31323         0.010888      0.007008     -0.004211
      2.12102      0.26949      3.35366         0.011269      0.008055      0.010015
      4.95671      1.88156      6.46072         0.016647      0.000555     -0.005710
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20692613 eV

  ML energy  without entropy=     -320.20692613  ML energy(sigma->0) =     -320.20692613

      MLFF:  cpu time      0.0105: real time      0.0264
     LOOP+:  cpu time      0.0105: real time      0.0264

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.28431579 E(eV): -.32020693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      715  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.00313   -13.21585   -12.37972     1.42355    -0.70842     0.15754
  in kB     -25.89350   -26.31711   -24.65209     2.83475    -1.41070     0.31372
  external pressure =      -25.62 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.62 kB
  Total+kin.   -25.893     -26.317     -24.652       2.835      -1.411       0.314
  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)
 -----------------------------------------------------------------------------------
      2.14178      0.26966      6.57194         0.006137      0.013031     -0.002079
     -4.09605      2.45922      9.35918        -0.109073     -0.039045     -0.075598
      1.34199     -1.87661      4.83904        -0.036875      0.012379     -0.001175
      0.32144     -1.76109      5.22710        -0.009025      0.009131     -0.001726
      1.32537     -2.26479      3.81928        -0.010719      0.002485     -0.000182
      1.93186     -2.52708      5.49177        -0.014312     -0.000660      0.000710
     -1.05940      5.10729      4.80531        -0.006145      0.005611     -0.000747
     -4.19993     -3.38063      7.78136         0.003513      0.004301      0.004667
     -3.33192     -0.86792      7.87571        -0.000568      0.009033      0.005901
     -1.70533      0.08071      9.78774         0.011388     -0.002751      0.000015
     -1.73215      1.32926      2.43270         0.009763     -0.000086     -0.003520
     -1.68480      1.09490      7.33802         0.010551      0.000804      0.005600
     -1.07452      1.92429      4.89676        -0.006239      0.002208     -0.000000
     -0.78428      3.53182      6.97111        -0.006515      0.003827     -0.001645
     -0.73659     -1.36655      7.75918        -0.002671     -0.008354     -0.004904
     -0.52517     -1.06056     11.92803         0.002661     -0.001731      0.007420
     -4.73805      1.60413      9.76422         0.020771     -0.094608      0.071187
      0.77224     -3.49251      7.71737         0.020650      0.005037     -0.003662
      0.85505      5.55566      6.64113         0.006440     -0.009895     -0.009381
      0.77488      1.10125      3.14297         0.004078      0.002960      0.011386
      0.85944     -1.86021      9.83845        -0.008680     -0.000613      0.001265
      0.88462      1.44734      6.62998         0.006101      0.012647     -0.011338
      1.52370     -4.92653      9.81114         0.010392      0.000680     -0.003028
      1.92398     -1.10739      7.56681        -0.003256      0.015908      0.007979
      1.99575     -0.54340      4.84599        -0.000890     -0.006498      0.001292
     -2.09601      1.03108     12.22925        -0.006950     -0.003181     -0.007561
     -5.84384     -1.32871      7.22667         0.005414      0.004013     -0.005484
     -1.71499      6.00727      7.13462         0.010545      0.008875      0.002814
      3.40221      1.22143      3.46547         0.001553      0.011600      0.009298
      3.71425      0.90462      6.58544         0.006776      0.002582     -0.003285
      4.55887      3.38565      6.99310         0.011461     -0.000428      0.001563
     -4.59964     -1.83986      8.14035         0.002574      0.008606      0.002579
     -1.85785     -0.27109      8.19659         0.008928     -0.002335      0.001806
     -1.85587     -0.32146     11.36052         0.006248     -0.008260     -0.002588
     -0.65515      5.03141      6.36768         0.001389      0.005726     -0.004037
     -0.61779      1.97588      6.46766         0.002335      0.008502     -0.002644
     -0.57601      1.97804      3.35374         0.006421      0.005616      0.004790
      0.73166     -1.93911      8.22843         0.002533      0.005922      0.000614
      0.75713     -1.94394     11.44462         0.004736      0.001417      0.003609
      0.91866     -4.99190      8.31321         0.010791      0.006983     -0.004189
      2.12107      0.26953      3.35370         0.011185      0.007988      0.010000
      4.95677      1.88156      6.46070         0.016585      0.000573     -0.005722
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20727249 eV

  ML energy  without entropy=     -320.20727249  ML energy(sigma->0) =     -320.20727249

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.28617313 E(eV): -.32020727E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      716  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.00749   -13.22368   -12.38140     1.42155    -0.70784     0.15839
  in kB     -25.90219   -26.33269   -24.65543     2.83077    -1.40954     0.31541
  external pressure =      -25.63 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.63 kB
  Total+kin.   -25.902     -26.333     -24.655       2.831      -1.410       0.316
  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)
 -----------------------------------------------------------------------------------
      2.14180      0.26972      6.57193         0.006118      0.012969     -0.002101
     -4.09708      2.45885      9.35847        -0.108760     -0.039128     -0.075523
      1.34165     -1.87649      4.83903        -0.036875      0.012342     -0.001166
      0.32110     -1.76075      5.22704        -0.009031      0.009116     -0.001742
      1.32497     -2.26469      3.81927        -0.010696      0.002464     -0.000177
      1.93132     -2.52710      5.49180        -0.014315     -0.000651      0.000731
     -1.05944      5.10732      4.80530        -0.006136      0.005639     -0.000742
     -4.19991     -3.38060      7.78139         0.003508      0.004306      0.004686
     -3.33193     -0.86785      7.87575        -0.000561      0.009018      0.005877
     -1.70525      0.08069      9.78774         0.011336     -0.002711      0.000020
     -1.73209      1.32926      2.43267         0.009735     -0.000060     -0.003532
     -1.68473      1.09491      7.33806         0.010535      0.000813      0.005585
     -1.07456      1.92431      4.89676        -0.006204      0.002153     -0.000013
     -0.78432      3.53185      6.97110        -0.006499      0.003810     -0.001675
     -0.73661     -1.36661      7.75914        -0.002664     -0.008310     -0.004865
     -0.52515     -1.06057     11.92808         0.002663     -0.001699      0.007384
     -4.73791      1.60346      9.76472         0.021151     -0.094258      0.071184
      0.77239     -3.49248      7.71735         0.020527      0.005021     -0.003645
      0.85509      5.55560      6.64107         0.006436     -0.009885     -0.009364
      0.77491      1.10127      3.14306         0.004070      0.002964      0.011295
      0.85938     -1.86022      9.83846        -0.008630     -0.000616      0.001264
      0.88467      1.44743      6.62990         0.006105      0.012623     -0.011303
      1.52377     -4.92653      9.81112         0.010361      0.000707     -0.003029
      1.92396     -1.10728      7.56687        -0.003255      0.015854      0.007949
      1.99574     -0.54345      4.84600        -0.000994     -0.006509      0.001284
     -2.09606      1.03106     12.22920        -0.006968     -0.003172     -0.007534
     -5.84380     -1.32868      7.22663         0.005401      0.004022     -0.005463
     -1.71491      6.00733      7.13464         0.010516      0.008817      0.002832
      3.40222      1.22152      3.46554         0.001531      0.011523      0.009341
      3.71430      0.90464      6.58542         0.006763      0.002557     -0.003306
      4.55895      3.38564      6.99311         0.011415     -0.000418      0.001554
     -4.59963     -1.83982      8.14036         0.002569      0.008617      0.002587
     -1.85782     -0.27110      8.19660         0.008901     -0.002294      0.001816
     -1.85585     -0.32150     11.36051         0.006220     -0.008220     -0.002578
     -0.65515      5.03143      6.36766         0.001397      0.005714     -0.004031
     -0.61778      1.97591      6.46765         0.002357      0.008465     -0.002660
     -0.57598      1.97806      3.35376         0.006412      0.005607      0.004750
      0.73167     -1.93908      8.22843         0.002511      0.005907      0.000623
      0.75715     -1.94393     11.44463         0.004732      0.001434      0.003601
      0.91870     -4.99188      8.31320         0.010694      0.006957     -0.004166
      2.12111      0.26956      3.35374         0.011102      0.007922      0.009985
      4.95684      1.88157      6.46068         0.016522      0.000590     -0.005734
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20761803 eV

  ML energy  without entropy=     -320.20761803  ML energy(sigma->0) =     -320.20761803

      MLFF:  cpu time      0.0114: real time      0.0118
     LOOP+:  cpu time      0.0114: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.28802988 E(eV): -.32020762E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      717  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.01186   -13.23142   -12.38303     1.41954    -0.70731     0.15924
  in kB     -25.91089   -26.34811   -24.65867     2.82677    -1.40848     0.31711
  external pressure =      -25.64 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.64 kB
  Total+kin.   -25.911     -26.348     -24.659       2.827      -1.409       0.317
  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)
 -----------------------------------------------------------------------------------
      2.14183      0.26977      6.57192         0.006099      0.012908     -0.002123
     -4.09810      2.45849      9.35776        -0.108445     -0.039210     -0.075448
      1.34130     -1.87637      4.83901        -0.036874      0.012304     -0.001157
      0.32076     -1.76040      5.22697        -0.009036      0.009101     -0.001759
      1.32457     -2.26460      3.81927        -0.010674      0.002443     -0.000171
      1.93079     -2.52713      5.49182        -0.014317     -0.000641      0.000751
     -1.05948      5.10736      4.80530        -0.006127      0.005666     -0.000738
     -4.19989     -3.38057      7.78143         0.003502      0.004311      0.004705
     -3.33193     -0.86779      7.87580        -0.000554      0.009003      0.005854
     -1.70517      0.08067      9.78774         0.011284     -0.002672      0.000026
     -1.73202      1.32926      2.43265         0.009708     -0.000035     -0.003543
     -1.68465      1.09491      7.33810         0.010520      0.000821      0.005569
     -1.07461      1.92432      4.89676        -0.006169      0.002098     -0.000026
     -0.78437      3.53187      6.97109        -0.006484      0.003792     -0.001705
     -0.73663     -1.36667      7.75911        -0.002658     -0.008267     -0.004826
     -0.52513     -1.06058     11.92814         0.002665     -0.001667      0.007349
     -4.73776      1.60279      9.76522         0.021529     -0.093906      0.071179
      0.77253     -3.49244      7.71732         0.020404      0.005006     -0.003629
      0.85514      5.55553      6.64100         0.006431     -0.009875     -0.009348
      0.77494      1.10129      3.14314         0.004062      0.002967      0.011203
      0.85932     -1.86022      9.83847        -0.008579     -0.000619      0.001263
      0.88471      1.44752      6.62982         0.006108      0.012611     -0.011277
      1.52385     -4.92653      9.81110         0.010329      0.000735     -0.003030
      1.92394     -1.10717      7.56692        -0.003255      0.015799      0.007919
      1.99574     -0.54349      4.84600        -0.001098     -0.006520      0.001277
     -2.09611      1.03104     12.22915        -0.006986     -0.003163     -0.007507
     -5.84376     -1.32865      7.22660         0.005389      0.004030     -0.005443
     -1.71484      6.00739      7.13466         0.010488      0.008760      0.002850
      3.40223      1.22160      3.46560         0.001509      0.011446      0.009384
      3.71435      0.90466      6.58539         0.006750      0.002533     -0.003326
      4.55903      3.38564      6.99312         0.011369     -0.000407      0.001546
     -4.59962     -1.83979      8.14037         0.002565      0.008628      0.002595
     -1.85778     -0.27111      8.19660         0.008873     -0.002254      0.001825
     -1.85582     -0.32153     11.36050         0.006192     -0.008180     -0.002569
     -0.65514      5.03146      6.36765         0.001405      0.005702     -0.004024
     -0.61777      1.97594      6.46763         0.002379      0.008428     -0.002676
     -0.57596      1.97808      3.35378         0.006403      0.005598      0.004711
      0.73168     -1.93906      8.22843         0.002489      0.005892      0.000632
      0.75717     -1.94393     11.44465         0.004727      0.001451      0.003593
      0.91875     -4.99185      8.31318         0.010598      0.006932     -0.004143
      2.12116      0.26959      3.35378         0.011019      0.007856      0.009970
      4.95691      1.88157      6.46065         0.016460      0.000597     -0.005737
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20796274 eV

  ML energy  without entropy=     -320.20796274  ML energy(sigma->0) =     -320.20796274

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.28988605 E(eV): -.32020796E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      718  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.01623   -13.23924   -12.38468     1.41752    -0.70672     0.16009
  in kB     -25.91959   -26.36368   -24.66197     2.82274    -1.40731     0.31880
  external pressure =      -25.65 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.65 kB
  Total+kin.   -25.919     -26.364     -24.662       2.823      -1.407       0.319
  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)
 -----------------------------------------------------------------------------------
      2.14185      0.26983      6.57191         0.006080      0.012847     -0.002144
     -4.09913      2.45812      9.35705        -0.108131     -0.039293     -0.075372
      1.34096     -1.87626      4.83900        -0.036873      0.012267     -0.001148
      0.32042     -1.76006      5.22691        -0.009042      0.009085     -0.001775
      1.32416     -2.26451      3.81926        -0.010652      0.002422     -0.000165
      1.93025     -2.52715      5.49185        -0.014320     -0.000632      0.000772
     -1.05953      5.10740      4.80529        -0.006117      0.005693     -0.000733
     -4.19986     -3.38054      7.78146         0.003496      0.004315      0.004723
     -3.33193     -0.86772      7.87584        -0.000546      0.008987      0.005830
     -1.70509      0.08065      9.78774         0.011232     -0.002632      0.000031
     -1.73195      1.32926      2.43263         0.009680     -0.000010     -0.003554
     -1.68458      1.09492      7.33814         0.010504      0.000829      0.005554
     -1.07465      1.92434      4.89676        -0.006134      0.002044     -0.000038
     -0.78441      3.53190      6.97108        -0.006468      0.003774     -0.001735
     -0.73665     -1.36673      7.75907        -0.002652     -0.008223     -0.004788
     -0.52511     -1.06059     11.92819         0.002667     -0.001636      0.007313
     -4.73762      1.60213      9.76572         0.021903     -0.093553      0.071172
      0.77268     -3.49241      7.71729         0.020282      0.004990     -0.003612
      0.85518      5.55546      6.64093         0.006427     -0.009865     -0.009331
      0.77496      1.10132      3.14322         0.004054      0.002971      0.011112
      0.85926     -1.86022      9.83848        -0.008529     -0.000623      0.001263
      0.88475      1.44760      6.62974         0.006113      0.012587     -0.011242
      1.52392     -4.92652      9.81108         0.010298      0.000763     -0.003031
      1.92392     -1.10705      7.56698        -0.003255      0.015744      0.007889
      1.99573     -0.54354      4.84601        -0.001202     -0.006530      0.001270
     -2.09616      1.03101     12.22909        -0.007003     -0.003155     -0.007479
     -5.84373     -1.32862      7.22656         0.005376      0.004038     -0.005422
     -1.71476      6.00746      7.13468         0.010460      0.008702      0.002867
      3.40224      1.22168      3.46567         0.001488      0.011370      0.009427
      3.71440      0.90468      6.58537         0.006737      0.002509     -0.003347
      4.55911      3.38564      6.99313         0.011323     -0.000396      0.001538
     -4.59961     -1.83975      8.14038         0.002561      0.008638      0.002603
     -1.85774     -0.27112      8.19661         0.008846     -0.002214      0.001834
     -1.85580     -0.32156     11.36049         0.006164     -0.008140     -0.002559
     -0.65513      5.03148      6.36763         0.001413      0.005691     -0.004017
     -0.61776      1.97598      6.46762         0.002401      0.008391     -0.002692
     -0.57593      1.97810      3.35380         0.006393      0.005589      0.004672
      0.73169     -1.93904      8.22843         0.002468      0.005877      0.000642
      0.75719     -1.94392     11.44466         0.004722      0.001468      0.003586
      0.91879     -4.99182      8.31316         0.010502      0.006906     -0.004120
      2.12120      0.26962      3.35382         0.010937      0.007790      0.009955
      4.95698      1.88157      6.46063         0.016398      0.000615     -0.005749
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20830662 eV

  ML energy  without entropy=     -320.20830662  ML energy(sigma->0) =     -320.20830662

      MLFF:  cpu time      0.0100: real time      0.0169
     LOOP+:  cpu time      0.0101: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.29174164 E(eV): -.32020831E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      719  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.02060   -13.24706   -12.38632     1.41548    -0.70613     0.16094
  in kB     -25.92830   -26.37925   -24.66523     2.81869    -1.40613     0.32049
  external pressure =      -25.66 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.66 kB
  Total+kin.   -25.928     -26.379     -24.665       2.819      -1.406       0.321
  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)
 -----------------------------------------------------------------------------------
      2.14188      0.26988      6.57190         0.006060      0.012787     -0.002166
     -4.10015      2.45775      9.35634        -0.107816     -0.039375     -0.075295
      1.34061     -1.87614      4.83899        -0.036872      0.012230     -0.001138
      0.32008     -1.75972      5.22684        -0.009048      0.009070     -0.001790
      1.32376     -2.26441      3.81925        -0.010630      0.002401     -0.000160
      1.92971     -2.52718      5.49188        -0.014322     -0.000623      0.000792
     -1.05957      5.10744      4.80529        -0.006108      0.005720     -0.000728
     -4.19984     -3.38051      7.78149         0.003491      0.004320      0.004741
     -3.33194     -0.86766      7.87588        -0.000539      0.008972      0.005806
     -1.70501      0.08064      9.78774         0.011180     -0.002593      0.000036
     -1.73188      1.32926      2.43260         0.009653      0.000015     -0.003564
     -1.68450      1.09492      7.33818         0.010488      0.000837      0.005538
     -1.07469      1.92435      4.89676        -0.006098      0.001989     -0.000051
     -0.78446      3.53193      6.97106        -0.006452      0.003757     -0.001765
     -0.73667     -1.36678      7.75904        -0.002645     -0.008180     -0.004750
     -0.52509     -1.06061     11.92824         0.002669     -0.001604      0.007278
     -4.73747      1.60146      9.76623         0.022274     -0.093199      0.071163
      0.77283     -3.49237      7.71727         0.020160      0.004974     -0.003594
      0.85523      5.55539      6.64087         0.006422     -0.009855     -0.009314
      0.77499      1.10134      3.14330         0.004046      0.002974      0.011021
      0.85919     -1.86023      9.83849        -0.008478     -0.000625      0.001262
      0.88480      1.44769      6.62966         0.006117      0.012563     -0.011207
      1.52399     -4.92652      9.81106         0.010266      0.000790     -0.003032
      1.92389     -1.10694      7.56704        -0.003256      0.015689      0.007859
      1.99573     -0.54358      4.84602        -0.001305     -0.006541      0.001263
     -2.09620      1.03099     12.22904        -0.007020     -0.003146     -0.007452
     -5.84369     -1.32859      7.22652         0.005363      0.004046     -0.005401
     -1.71469      6.00752      7.13470         0.010432      0.008645      0.002885
      3.40225      1.22176      3.46573         0.001466      0.011293      0.009470
      3.71445      0.90469      6.58535         0.006724      0.002485     -0.003367
      4.55919      3.38564      6.99314         0.011277     -0.000386      0.001530
     -4.59960     -1.83972      8.14040         0.002556      0.008647      0.002611
     -1.85771     -0.27113      8.19662         0.008819     -0.002175      0.001843
     -1.85577     -0.32160     11.36048         0.006136     -0.008099     -0.002550
     -0.65513      5.03150      6.36761         0.001420      0.005679     -0.004010
     -0.61775      1.97601      6.46761         0.002422      0.008354     -0.002708
     -0.57590      1.97813      3.35382         0.006384      0.005580      0.004633
      0.73170     -1.93901      8.22844         0.002446      0.005863      0.000651
      0.75721     -1.94392     11.44468         0.004718      0.001484      0.003578
      0.91883     -4.99179      8.31315         0.010407      0.006881     -0.004097
      2.12125      0.26965      3.35386         0.010854      0.007724      0.009941
      4.95704      1.88157      6.46061         0.016336      0.000634     -0.005761
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20864967 eV

  ML energy  without entropy=     -320.20864967  ML energy(sigma->0) =     -320.20864967

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.29359664 E(eV): -.32020865E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      720  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.02497   -13.25487   -12.38794     1.41344    -0.70553     0.16180
  in kB     -25.93700   -26.39480   -24.66846     2.81462    -1.40494     0.32219
  external pressure =      -25.67 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.67 kB
  Total+kin.   -25.937     -26.395     -24.668       2.815      -1.405       0.322
  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)
 -----------------------------------------------------------------------------------
      2.14190      0.26993      6.57189         0.006041      0.012727     -0.002187
     -4.10118      2.45738      9.35562        -0.107501     -0.039458     -0.075218
      1.34026     -1.87602      4.83898        -0.036870      0.012192     -0.001129
      0.31974     -1.75937      5.22678        -0.009053      0.009055     -0.001806
      1.32336     -2.26432      3.81925        -0.010608      0.002381     -0.000154
      1.92917     -2.52720      5.49191        -0.014324     -0.000614      0.000812
     -1.05961      5.10748      4.80528        -0.006098      0.005746     -0.000724
     -4.19981     -3.38048      7.78153         0.003485      0.004324      0.004758
     -3.33194     -0.86760      7.87592        -0.000532      0.008956      0.005782
     -1.70493      0.08062      9.78774         0.011128     -0.002554      0.000042
     -1.73181      1.32926      2.43258         0.009625      0.000039     -0.003575
     -1.68443      1.09493      7.33822         0.010472      0.000845      0.005522
     -1.07474      1.92437      4.89676        -0.006063      0.001935     -0.000064
     -0.78451      3.53195      6.97105        -0.006436      0.003739     -0.001794
     -0.73668     -1.36684      7.75900        -0.002639     -0.008136     -0.004712
     -0.52507     -1.06062     11.92829         0.002671     -0.001573      0.007242
     -4.73732      1.60079      9.76673         0.022642     -0.092843      0.071152
      0.77297     -3.49234      7.71724         0.020038      0.004958     -0.003577
      0.85528      5.55532      6.64080         0.006418     -0.009845     -0.009297
      0.77502      1.10136      3.14338         0.004039      0.002978      0.010930
      0.85913     -1.86023      9.83850        -0.008428     -0.000628      0.001261
      0.88484      1.44778      6.62958         0.006122      0.012539     -0.011172
      1.52407     -4.92651      9.81104         0.010235      0.000818     -0.003032
      1.92387     -1.10683      7.56709        -0.003255      0.015634      0.007829
      1.99572     -0.54363      4.84603        -0.001407     -0.006552      0.001256
     -2.09625      1.03097     12.22899        -0.007037     -0.003137     -0.007425
     -5.84365     -1.32856      7.22648         0.005350      0.004055     -0.005379
     -1.71461      6.00758      7.13472         0.010403      0.008587      0.002902
      3.40226      1.22184      3.46580         0.001445      0.011217      0.009512
      3.71449      0.90471      6.58532         0.006710      0.002461     -0.003387
      4.55927      3.38563      6.99315         0.011231     -0.000376      0.001522
     -4.59959     -1.83968      8.14041         0.002552      0.008656      0.002618
     -1.85767     -0.27114      8.19662         0.008791     -0.002136      0.001851
     -1.85575     -0.32163     11.36047         0.006109     -0.008059     -0.002541
     -0.65512      5.03152      6.36760         0.001428      0.005667     -0.004003
     -0.61774      1.97605      6.46760         0.002444      0.008317     -0.002723
     -0.57588      1.97815      3.35384         0.006375      0.005570      0.004594
      0.73171     -1.93899      8.22844         0.002425      0.005848      0.000661
      0.75723     -1.94391     11.44469         0.004713      0.001501      0.003570
      0.91888     -4.99176      8.31313         0.010312      0.006856     -0.004073
      2.12129      0.26969      3.35390         0.010773      0.007659      0.009926
      4.95711      1.88157      6.46058         0.016274      0.000652     -0.005772
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20899189 eV

  ML energy  without entropy=     -320.20899189  ML energy(sigma->0) =     -320.20899189

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.29545106 E(eV): -.32020899E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      721  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.02934   -13.26267   -12.38954     1.41138    -0.70492     0.16265
  in kB     -25.94571   -26.41034   -24.67165     2.81052    -1.40374     0.32389
  external pressure =      -25.68 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.68 kB
  Total+kin.   -25.945     -26.410     -24.671       2.811      -1.404       0.324
  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)
 -----------------------------------------------------------------------------------
      2.14193      0.26999      6.57188         0.006021      0.012667     -0.002207
     -4.10220      2.45701      9.35491        -0.107186     -0.039542     -0.075142
      1.33991     -1.87591      4.83897        -0.036869      0.012155     -0.001120
      0.31940     -1.75903      5.22671        -0.009058      0.009040     -0.001821
      1.32295     -2.26423      3.81924        -0.010586      0.002360     -0.000148
      1.92863     -2.52722      5.49193        -0.014326     -0.000605      0.000831
     -1.05966      5.10752      4.80528        -0.006089      0.005772     -0.000719
     -4.19979     -3.38045      7.78156         0.003479      0.004328      0.004775
     -3.33195     -0.86753      7.87596        -0.000524      0.008940      0.005758
     -1.70485      0.08060      9.78774         0.011076     -0.002516      0.000047
     -1.73174      1.32926      2.43255         0.009597      0.000063     -0.003585
     -1.68436      1.09494      7.33826         0.010456      0.000852      0.005506
     -1.07478      1.92438      4.89676        -0.006027      0.001881     -0.000076
     -0.78455      3.53198      6.97104        -0.006421      0.003721     -0.001824
     -0.73670     -1.36690      7.75897        -0.002632     -0.008093     -0.004674
     -0.52506     -1.06063     11.92834         0.002673     -0.001542      0.007207
     -4.73716      1.60013      9.76723         0.023007     -0.092487      0.071138
      0.77311     -3.49230      7.71722         0.019917      0.004942     -0.003559
      0.85532      5.55525      6.64074         0.006413     -0.009834     -0.009280
      0.77505      1.10138      3.14345         0.004031      0.002981      0.010839
      0.85907     -1.86024      9.83851        -0.008378     -0.000630      0.001260
      0.88488      1.44787      6.62950         0.006126      0.012514     -0.011136
      1.52414     -4.92651      9.81102         0.010204      0.000845     -0.003032
      1.92385     -1.10672      7.56715        -0.003254      0.015581      0.007800
      1.99571     -0.54368      4.84604        -0.001509     -0.006562      0.001249
     -2.09630      1.03095     12.22893        -0.007054     -0.003129     -0.007397
     -5.84361     -1.32854      7.22644         0.005337      0.004063     -0.005358
     -1.71454      6.00764      7.13474         0.010375      0.008530      0.002920
      3.40227      1.22192      3.46587         0.001424      0.011141      0.009554
      3.71454      0.90473      6.58530         0.006697      0.002437     -0.003406
      4.55935      3.38563      6.99316         0.011185     -0.000365      0.001514
     -4.59958     -1.83965      8.14042         0.002548      0.008665      0.002625
     -1.85764     -0.27115      8.19663         0.008764     -0.002097      0.001860
     -1.85572     -0.32166     11.36046         0.006082     -0.008019     -0.002531
     -0.65512      5.03155      6.36758         0.001436      0.005655     -0.003996
     -0.61773      1.97608      6.46759         0.002465      0.008280     -0.002739
     -0.57585      1.97817      3.35386         0.006366      0.005561      0.004555
      0.73172     -1.93897      8.22844         0.002404      0.005833      0.000670
      0.75724     -1.94391     11.44471         0.004708      0.001517      0.003563
      0.91892     -4.99174      8.31311         0.010218      0.006830     -0.004049
      2.12134      0.26972      3.35394         0.010691      0.007594      0.009911
      4.95717      1.88158      6.46056         0.016211      0.000671     -0.005783
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20933328 eV

  ML energy  without entropy=     -320.20933328  ML energy(sigma->0) =     -320.20933328

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.29730489 E(eV): -.32020933E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      722  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.03372   -13.27046   -12.39113     1.40932    -0.70431     0.16351
  in kB     -25.95441   -26.42586   -24.67481     2.80641    -1.40251     0.32560
  external pressure =      -25.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.68 kB
  Total+kin.   -25.954     -26.426     -24.675       2.806      -1.403       0.326
  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)
 -----------------------------------------------------------------------------------
      2.14196      0.27004      6.57187         0.006002      0.012606     -0.002228
     -4.10322      2.45664      9.35420        -0.106871     -0.039626     -0.075067
      1.33956     -1.87579      4.83896        -0.036867      0.012118     -0.001110
      0.31906     -1.75869      5.22664        -0.009063      0.009024     -0.001836
      1.32255     -2.26414      3.81923        -0.010565      0.002340     -0.000143
      1.92809     -2.52725      5.49196        -0.014327     -0.000596      0.000851
     -1.05970      5.10756      4.80527        -0.006079      0.005797     -0.000714
     -4.19976     -3.38042      7.78159         0.003473      0.004332      0.004791
     -3.33195     -0.86747      7.87600        -0.000517      0.008924      0.005734
     -1.70477      0.08058      9.78774         0.011025     -0.002478      0.000052
     -1.73167      1.32926      2.43252         0.009569      0.000087     -0.003594
     -1.68428      1.09494      7.33830         0.010440      0.000860      0.005490
     -1.07482      1.92440      4.89676        -0.005992      0.001828     -0.000089
     -0.78460      3.53201      6.97103        -0.006405      0.003704     -0.001853
     -0.73672     -1.36696      7.75894        -0.002625     -0.008050     -0.004636
     -0.52504     -1.06064     11.92840         0.002675     -0.001511      0.007172
     -4.73700      1.59947      9.76774         0.023368     -0.092129      0.071123
      0.77326     -3.49227      7.71719         0.019796      0.004926     -0.003542
      0.85537      5.55518      6.64067         0.006408     -0.009823     -0.009262
      0.77508      1.10140      3.14353         0.004024      0.002985      0.010749
      0.85901     -1.86024      9.83852        -0.008328     -0.000633      0.001260
      0.88493      1.44796      6.62942         0.006130      0.012490     -0.011101
      1.52421     -4.92650      9.81099         0.010173      0.000872     -0.003033
      1.92382     -1.10661      7.56720        -0.003251      0.015530      0.007773
      1.99570     -0.54372      4.84605        -0.001611     -0.006572      0.001242
     -2.09635      1.03092     12.22888        -0.007070     -0.003120     -0.007369
     -5.84357     -1.32851      7.22640         0.005324      0.004071     -0.005337
     -1.71447      6.00770      7.13476         0.010347      0.008473      0.002937
      3.40228      1.22200      3.46593         0.001403      0.011065      0.009597
      3.71459      0.90475      6.58528         0.006683      0.002413     -0.003426
      4.55943      3.38563      6.99318         0.011140     -0.000355      0.001506
     -4.59957     -1.83962      8.14043         0.002543      0.008673      0.002632
     -1.85760     -0.27115      8.19664         0.008737     -0.002058      0.001868
     -1.85570     -0.32170     11.36045         0.006055     -0.007978     -0.002522
     -0.65511      5.03157      6.36757         0.001444      0.005643     -0.003988
     -0.61772      1.97611      6.46758         0.002486      0.008243     -0.002754
     -0.57583      1.97819      3.35387         0.006357      0.005551      0.004516
      0.73173     -1.93894      8.22844         0.002383      0.005818      0.000680
      0.75726     -1.94390     11.44472         0.004703      0.001534      0.003556
      0.91896     -4.99171      8.31310         0.010124      0.006805     -0.004025
      2.12138      0.26975      3.35398         0.010610      0.007528      0.009896
      4.95724      1.88158      6.46054         0.016149      0.000690     -0.005794
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.20967384 eV

  ML energy  without entropy=     -320.20967384  ML energy(sigma->0) =     -320.20967384

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.29915813 E(eV): -.32020967E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      723  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.03809   -13.27825   -12.39269     1.40724    -0.70369     0.16437
  in kB     -25.96311   -26.44135   -24.67791     2.80229    -1.40128     0.32731
  external pressure =      -25.69 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.69 kB
  Total+kin.   -25.963     -26.441     -24.678       2.802      -1.401       0.327
  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)
 -----------------------------------------------------------------------------------
      2.14198      0.27010      6.57187         0.005982      0.012547     -0.002248
     -4.10423      2.45627      9.35349        -0.106556     -0.039712     -0.074993
      1.33922     -1.87568      4.83895        -0.036866      0.012081     -0.001101
      0.31872     -1.75834      5.22657        -0.009068      0.009009     -0.001851
      1.32215     -2.26405      3.81923        -0.010544      0.002319     -0.000137
      1.92754     -2.52727      5.49200        -0.014328     -0.000588      0.000870
     -1.05974      5.10761      4.80527        -0.006069      0.005822     -0.000710
     -4.19974     -3.38039      7.78163         0.003467      0.004336      0.004807
     -3.33195     -0.86741      7.87604        -0.000510      0.008907      0.005711
     -1.70469      0.08056      9.78774         0.010973     -0.002440      0.000057
     -1.73160      1.32926      2.43250         0.009541      0.000111     -0.003604
     -1.68421      1.09495      7.33834         0.010423      0.000867      0.005474
     -1.07487      1.92441      4.89676        -0.005956      0.001775     -0.000102
     -0.78464      3.53203      6.97101        -0.006390      0.003686     -0.001882
     -0.73674     -1.36702      7.75890        -0.002618     -0.008007     -0.004598
     -0.52502     -1.06065     11.92845         0.002676     -0.001480      0.007138
     -4.73684      1.59881      9.76824         0.023725     -0.091771      0.071106
      0.77340     -3.49223      7.71717         0.019675      0.004910     -0.003524
      0.85541      5.55511      6.64060         0.006403     -0.009812     -0.009245
      0.77511      1.10142      3.14361         0.004017      0.002988      0.010658
      0.85895     -1.86025      9.83853        -0.008277     -0.000635      0.001259
      0.88497      1.44805      6.62934         0.006134      0.012466     -0.011065
      1.52429     -4.92649      9.81097         0.010142      0.000899     -0.003033
      1.92380     -1.10650      7.56726        -0.003248      0.015479      0.007747
      1.99569     -0.54377      4.84606        -0.001712     -0.006583      0.001235
     -2.09640      1.03090     12.22883        -0.007086     -0.003111     -0.007341
     -5.84353     -1.32848      7.22636         0.005312      0.004079     -0.005316
     -1.71439      6.00776      7.13478         0.010319      0.008416      0.002955
      3.40229      1.22208      3.46600         0.001382      0.010990      0.009639
      3.71464      0.90477      6.58525         0.006670      0.002389     -0.003445
      4.55951      3.38562      6.99319         0.011094     -0.000344      0.001498
     -4.59956     -1.83958      8.14044         0.002539      0.008681      0.002638
     -1.85757     -0.27116      8.19665         0.008710     -0.002020      0.001877
     -1.85567     -0.32173     11.36043         0.006028     -0.007938     -0.002513
     -0.65511      5.03159      6.36755         0.001451      0.005630     -0.003981
     -0.61771      1.97615      6.46757         0.002507      0.008206     -0.002770
     -0.57580      1.97822      3.35389         0.006349      0.005541      0.004477
      0.73174     -1.93892      8.22845         0.002362      0.005804      0.000690
      0.75728     -1.94389     11.44473         0.004698      0.001550      0.003548
      0.91900     -4.99168      8.31308         0.010030      0.006780     -0.004000
      2.12142      0.26978      3.35402         0.010530      0.007463      0.009881
      4.95731      1.88158      6.46051         0.016087      0.000708     -0.005804
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21001358 eV

  ML energy  without entropy=     -320.21001358  ML energy(sigma->0) =     -320.21001358

      MLFF:  cpu time      0.0100: real time      0.0230
     LOOP+:  cpu time      0.0100: real time      0.0230

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.30101080 E(eV): -.32021001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      724  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.04246   -13.28603   -12.39424     1.40516    -0.70307     0.16523
  in kB     -25.97182   -26.45685   -24.68101     2.79813    -1.40004     0.32902
  external pressure =      -25.70 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.70 kB
  Total+kin.   -25.972     -26.457     -24.681       2.798      -1.400       0.329
  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)
 -----------------------------------------------------------------------------------
      2.14201      0.27015      6.57186         0.005963      0.012487     -0.002268
     -4.10525      2.45589      9.35278        -0.106239     -0.039794     -0.074917
      1.33887     -1.87556      4.83894        -0.036864      0.012044     -0.001091
      0.31837     -1.75800      5.22650        -0.009073      0.008994     -0.001865
      1.32175     -2.26396      3.81922        -0.010523      0.002299     -0.000131
      1.92700     -2.52729      5.49203        -0.014330     -0.000579      0.000889
     -1.05979      5.10765      4.80526        -0.006058      0.005847     -0.000706
     -4.19971     -3.38036      7.78166         0.003461      0.004339      0.004823
     -3.33196     -0.86734      7.87609        -0.000503      0.008891      0.005687
     -1.70461      0.08054      9.78774         0.010922     -0.002402      0.000062
     -1.73154      1.32926      2.43247         0.009513      0.000135     -0.003613
     -1.68413      1.09495      7.33838         0.010407      0.000874      0.005457
     -1.07491      1.92442      4.89676        -0.005920      0.001722     -0.000114
     -0.78469      3.53206      6.97100        -0.006374      0.003668     -0.001911
     -0.73676     -1.36707      7.75887        -0.002611     -0.007964     -0.004561
     -0.52500     -1.06066     11.92850         0.002678     -0.001450      0.007103
     -4.73668      1.59815      9.76875         0.024078     -0.091413      0.071087
      0.77354     -3.49219      7.71714         0.019555      0.004895     -0.003506
      0.85546      5.55504      6.64054         0.006398     -0.009801     -0.009228
      0.77514      1.10144      3.14369         0.004009      0.002991      0.010568
      0.85889     -1.86025      9.83853        -0.008227     -0.000637      0.001259
      0.88501      1.44814      6.62926         0.006137      0.012442     -0.011030
      1.52436     -4.92649      9.81095         0.010111      0.000926     -0.003032
      1.92378     -1.10639      7.56731        -0.003246      0.015427      0.007719
      1.99568     -0.54382      4.84607        -0.001812     -0.006593      0.001228
     -2.09645      1.03088     12.22878        -0.007101     -0.003103     -0.007313
     -5.84350     -1.32845      7.22633         0.005298      0.004088     -0.005295
     -1.71432      6.00783      7.13480         0.010291      0.008359      0.002972
      3.40230      1.22216      3.46607         0.001361      0.010914      0.009681
      3.71468      0.90478      6.58523         0.006657      0.002366     -0.003464
      4.55959      3.38562      6.99320         0.011048     -0.000334      0.001490
     -4.59955     -1.83954      8.14045         0.002535      0.008689      0.002645
     -1.85753     -0.27117      8.19665         0.008683     -0.001982      0.001885
     -1.85565     -0.32176     11.36042         0.006001     -0.007897     -0.002503
     -0.65510      5.03162      6.36753         0.001459      0.005618     -0.003974
     -0.61770      1.97618      6.46756         0.002529      0.008168     -0.002785
     -0.57578      1.97824      3.35391         0.006340      0.005531      0.004437
      0.73175     -1.93889      8.22845         0.002342      0.005790      0.000700
      0.75730     -1.94389     11.44475         0.004693      0.001567      0.003541
      0.91904     -4.99165      8.31306         0.009937      0.006754     -0.003976
      2.12147      0.26981      3.35406         0.010449      0.007398      0.009867
      4.95737      1.88158      6.46049         0.016025      0.000726     -0.005814
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21035249 eV

  ML energy  without entropy=     -320.21035249  ML energy(sigma->0) =     -320.21035249

      MLFF:  cpu time      0.0100: real time      0.0189
     LOOP+:  cpu time      0.0100: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.30286288 E(eV): -.32021035E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      725  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.04684   -13.29383   -12.39580     1.40304    -0.70246     0.16608
  in kB     -25.98055   -26.47238   -24.68410     2.79392    -1.39883     0.33071
  external pressure =      -25.71 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.71 kB
  Total+kin.   -25.980     -26.472     -24.684       2.794      -1.399       0.331
  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)
 -----------------------------------------------------------------------------------
      2.14203      0.27020      6.57185         0.005944      0.012427     -0.002288
     -4.10626      2.45552      9.35207        -0.105918     -0.039870     -0.074836
      1.33852     -1.87545      4.83893        -0.036862      0.012008     -0.001081
      0.31803     -1.75766      5.22643        -0.009078      0.008979     -0.001880
      1.32135     -2.26387      3.81922        -0.010502      0.002279     -0.000126
      1.92645     -2.52732      5.49206        -0.014331     -0.000570      0.000908
     -1.05983      5.10769      4.80526        -0.006048      0.005871     -0.000701
     -4.19969     -3.38033      7.78170         0.003454      0.004343      0.004838
     -3.33196     -0.86728      7.87613        -0.000495      0.008874      0.005663
     -1.70453      0.08053      9.78774         0.010871     -0.002365      0.000067
     -1.73147      1.32926      2.43245         0.009484      0.000159     -0.003623
     -1.68406      1.09496      7.33842         0.010391      0.000880      0.005441
     -1.07495      1.92444      4.89676        -0.005884      0.001669     -0.000127
     -0.78473      3.53209      6.97099        -0.006358      0.003650     -0.001940
     -0.73678     -1.36713      7.75884        -0.002604     -0.007921     -0.004523
     -0.52498     -1.06067     11.92855         0.002679     -0.001419      0.007068
     -4.73651      1.59750      9.76926         0.024428     -0.091054      0.071066
      0.77368     -3.49216      7.71712         0.019435      0.004879     -0.003488
      0.85550      5.55497      6.64047         0.006394     -0.009790     -0.009211
      0.77517      1.10146      3.14376         0.004002      0.002994      0.010477
      0.85883     -1.86026      9.83854        -0.008177     -0.000638      0.001259
      0.88506      1.44823      6.62918         0.006140      0.012417     -0.010994
      1.52443     -4.92648      9.81093         0.010081      0.000953     -0.003032
      1.92375     -1.10628      7.56737        -0.003248      0.015369      0.007687
      1.99567     -0.54386      4.84608        -0.001913     -0.006603      0.001221
     -2.09650      1.03086     12.22872        -0.007117     -0.003094     -0.007285
     -5.84346     -1.32842      7.22629         0.005285      0.004096     -0.005273
     -1.71425      6.00789      7.13482         0.010263      0.008302      0.002990
      3.40231      1.22224      3.46614         0.001341      0.010839      0.009722
      3.71473      0.90480      6.58520         0.006643      0.002343     -0.003483
      4.55967      3.38562      6.99321         0.011003     -0.000323      0.001483
     -4.59954     -1.83951      8.14046         0.002531      0.008696      0.002651
     -1.85749     -0.27118      8.19666         0.008656     -0.001944      0.001893
     -1.85562     -0.32179     11.36041         0.005975     -0.007857     -0.002494
     -0.65509      5.03164      6.36752         0.001467      0.005605     -0.003967
     -0.61769      1.97622      6.46755         0.002550      0.008131     -0.002800
     -0.57575      1.97826      3.35393         0.006331      0.005521      0.004398
      0.73176     -1.93887      8.22845         0.002322      0.005776      0.000709
      0.75732     -1.94388     11.44476         0.004688      0.001583      0.003534
      0.91909     -4.99162      8.31305         0.009845      0.006729     -0.003951
      2.12151      0.26984      3.35410         0.010370      0.007334      0.009852
      4.95744      1.88159      6.46047         0.015963      0.000744     -0.005824
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21069056 eV

  ML energy  without entropy=     -320.21069056  ML energy(sigma->0) =     -320.21069056

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.30471437 E(eV): -.32021069E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      726  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.05123   -13.30164   -12.39735     1.40091    -0.70187     0.16692
  in kB     -25.98929   -26.48794   -24.68720     2.78967    -1.39764     0.33239
  external pressure =      -25.72 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.72 kB
  Total+kin.   -25.989     -26.488     -24.687       2.790      -1.398       0.333
  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)
 -----------------------------------------------------------------------------------
      2.14206      0.27026      6.57184         0.005925      0.012367     -0.002308
     -4.10728      2.45514      9.35135        -0.105594     -0.039943     -0.074749
      1.33817     -1.87533      4.83892        -0.036859      0.011971     -0.001072
      0.31768     -1.75732      5.22636        -0.009082      0.008964     -0.001894
      1.32094     -2.26378      3.81921        -0.010482      0.002259     -0.000120
      1.92591     -2.52734      5.49209        -0.014332     -0.000562      0.000927
     -1.05987      5.10773      4.80525        -0.006037      0.005895     -0.000697
     -4.19966     -3.38029      7.78173         0.003448      0.004346      0.004852
     -3.33196     -0.86721      7.87617        -0.000488      0.008857      0.005639
     -1.70446      0.08051      9.78775         0.010819     -0.002328      0.000072
     -1.73140      1.32926      2.43242         0.009456      0.000182     -0.003632
     -1.68398      1.09497      7.33846         0.010374      0.000887      0.005424
     -1.07500      1.92445      4.89676        -0.005848      0.001617     -0.000139
     -0.78478      3.53211      6.97097        -0.006343      0.003633     -0.001969
     -0.73680     -1.36719      7.75880        -0.002597     -0.007878     -0.004486
     -0.52496     -1.06069     11.92860         0.002681     -0.001389      0.007034
     -4.73635      1.59684      9.76976         0.024776     -0.090692      0.071042
      0.77382     -3.49212      7.71709         0.019316      0.004863     -0.003470
      0.85555      5.55490      6.64041         0.006389     -0.009779     -0.009193
      0.77519      1.10148      3.14384         0.003995      0.002998      0.010387
      0.85878     -1.86026      9.83855        -0.008127     -0.000640      0.001258
      0.88510      1.44832      6.62910         0.006143      0.012393     -0.010958
      1.52450     -4.92648      9.81091         0.010050      0.000980     -0.003032
      1.92373     -1.10616      7.56743        -0.003252      0.015306      0.007650
      1.99566     -0.54391      4.84609        -0.002012     -0.006613      0.001214
     -2.09655      1.03084     12.22867        -0.007132     -0.003086     -0.007257
     -5.84342     -1.32839      7.22625         0.005272      0.004103     -0.005252
     -1.71417      6.00795      7.13484         0.010235      0.008245      0.003007
      3.40232      1.22232      3.46621         0.001321      0.010763      0.009764
      3.71478      0.90482      6.58518         0.006630      0.002321     -0.003502
      4.55975      3.38562      6.99322         0.010957     -0.000312      0.001475
     -4.59953     -1.83947      8.14047         0.002526      0.008703      0.002657
     -1.85746     -0.27119      8.19667         0.008629     -0.001907      0.001901
     -1.85560     -0.32183     11.36040         0.005948     -0.007816     -0.002484
     -0.65509      5.03166      6.36750         0.001474      0.005593     -0.003959
     -0.61768      1.97625      6.46754         0.002571      0.008094     -0.002815
     -0.57572      1.97828      3.35395         0.006322      0.005511      0.004359
      0.73177     -1.93885      8.22846         0.002303      0.005762      0.000719
      0.75734     -1.94388     11.44478         0.004682      0.001600      0.003527
      0.91913     -4.99160      8.31303         0.009753      0.006703     -0.003926
      2.12155      0.26987      3.35414         0.010290      0.007269      0.009837
      4.95750      1.88159      6.46044         0.015901      0.000762     -0.005833
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21102779 eV

  ML energy  without entropy=     -320.21102779  ML energy(sigma->0) =     -320.21102779

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.30656527 E(eV): -.32021103E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      727  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.05567   -13.30948   -12.39891     1.39872    -0.70127     0.16776
  in kB     -25.99812   -26.50355   -24.69031     2.78532    -1.39646     0.33407
  external pressure =      -25.73 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.73 kB
  Total+kin.   -25.998     -26.503     -24.690       2.785      -1.396       0.334
  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)
 -----------------------------------------------------------------------------------
      2.14208      0.27031      6.57183         0.005905      0.012308     -0.002327
     -4.10829      2.45476      9.35064        -0.105264     -0.040010     -0.074657
      1.33782     -1.87522      4.83891        -0.036857      0.011934     -0.001062
      0.31734     -1.75697      5.22629        -0.009087      0.008949     -0.001907
      1.32054     -2.26369      3.81921        -0.010461      0.002239     -0.000115
      1.92536     -2.52736      5.49213        -0.014332     -0.000553      0.000946
     -1.05992      5.10777      4.80525        -0.006027      0.005918     -0.000693
     -4.19964     -3.38026      7.78176         0.003442      0.004349      0.004867
     -3.33197     -0.86715      7.87621        -0.000481      0.008840      0.005615
     -1.70438      0.08049      9.78775         0.010768     -0.002291      0.000077
     -1.73133      1.32926      2.43240         0.009427      0.000205     -0.003640
     -1.68391      1.09497      7.33850         0.010357      0.000893      0.005407
     -1.07504      1.92446      4.89676        -0.005811      0.001564     -0.000151
     -0.78483      3.53214      6.97096        -0.006327      0.003615     -0.001997
     -0.73682     -1.36725      7.75877        -0.002590     -0.007836     -0.004449
     -0.52494     -1.06070     11.92865         0.002682     -0.001359      0.007000
     -4.73617      1.59619      9.77027         0.025123     -0.090326      0.071015
      0.77396     -3.49209      7.71707         0.019197      0.004847     -0.003451
      0.85559      5.55483      6.64034         0.006383     -0.009767     -0.009176
      0.77522      1.10151      3.14392         0.003988      0.003001      0.010297
      0.85872     -1.86026      9.83856        -0.008078     -0.000641      0.001258
      0.88514      1.44841      6.62902         0.006146      0.012369     -0.010922
      1.52458     -4.92647      9.81089         0.010020      0.001007     -0.003031
      1.92371     -1.10605      7.56748        -0.003259      0.015238      0.007608
      1.99564     -0.54396      4.84609        -0.002112     -0.006623      0.001207
     -2.09660      1.03081     12.22862        -0.007147     -0.003077     -0.007229
     -5.84338     -1.32836      7.22621         0.005259      0.004111     -0.005230
     -1.71410      6.00801      7.13486         0.010207      0.008189      0.003024
      3.40233      1.22240      3.46627         0.001301      0.010688      0.009806
      3.71483      0.90483      6.58515         0.006617      0.002298     -0.003521
      4.55983      3.38561      6.99323         0.010911     -0.000301      0.001467
     -4.59952     -1.83944      8.14048         0.002522      0.008709      0.002662
     -1.85742     -0.27120      8.19668         0.008602     -0.001870      0.001909
     -1.85557     -0.32186     11.36039         0.005916     -0.007780     -0.002472
     -0.65508      5.03169      6.36748         0.001482      0.005580     -0.003952
     -0.61767      1.97628      6.46752         0.002592      0.008057     -0.002830
     -0.57570      1.97831      3.35397         0.006314      0.005500      0.004319
      0.73178     -1.93882      8.22846         0.002283      0.005747      0.000729
      0.75736     -1.94387     11.44479         0.004677      0.001617      0.003520
      0.91917     -4.99157      8.31301         0.009661      0.006678     -0.003901
      2.12160      0.26990      3.35418         0.010211      0.007204      0.009823
      4.95757      1.88159      6.46042         0.015839      0.000779     -0.005841
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21136416 eV

  ML energy  without entropy=     -320.21136416  ML energy(sigma->0) =     -320.21136416

      MLFF:  cpu time      0.0099: real time      0.0231
     LOOP+:  cpu time      0.0099: real time      0.0231

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.30841557 E(eV): -.32021136E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      728  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.06005   -13.31725   -12.40041     1.39658    -0.70063     0.16863
  in kB     -26.00685   -26.51903   -24.69329     2.78106    -1.39518     0.33580
  external pressure =      -25.74 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.74 kB
  Total+kin.   -26.007     -26.519     -24.693       2.781      -1.395       0.336
  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)
 -----------------------------------------------------------------------------------
      2.14211      0.27036      6.57182         0.005886      0.012248     -0.002346
     -4.10930      2.45438      9.34993        -0.104951     -0.040101     -0.074576
      1.33746     -1.87510      4.83890        -0.036854      0.011898     -0.001052
      0.31699     -1.75663      5.22622        -0.009091      0.008934     -0.001921
      1.32014     -2.26361      3.81920        -0.010441      0.002219     -0.000109
      1.92482     -2.52738      5.49216        -0.014333     -0.000545      0.000964
     -1.05996      5.10781      4.80524        -0.006016      0.005940     -0.000688
     -4.19961     -3.38023      7.78180         0.003435      0.004352      0.004880
     -3.33197     -0.86709      7.87625        -0.000473      0.008823      0.005591
     -1.70430      0.08047      9.78775         0.010718     -0.002255      0.000082
     -1.73126      1.32926      2.43237         0.009398      0.000228     -0.003649
     -1.68383      1.09498      7.33854         0.010341      0.000900      0.005390
     -1.07508      1.92447      4.89676        -0.005775      0.001512     -0.000164
     -0.78487      3.53217      6.97095        -0.006312      0.003597     -0.002025
     -0.73683     -1.36730      7.75874        -0.002583     -0.007793     -0.004412
     -0.52492     -1.06071     11.92870         0.002683     -0.001329      0.006966
     -4.73600      1.59554      9.77078         0.025469     -0.089954      0.070982
      0.77410     -3.49205      7.71704         0.019078      0.004831     -0.003432
      0.85564      5.55476      6.64027         0.006378     -0.009755     -0.009158
      0.77525      1.10153      3.14399         0.003981      0.003004      0.010207
      0.85866     -1.86027      9.83857        -0.008028     -0.000642      0.001258
      0.88519      1.44850      6.62894         0.006148      0.012345     -0.010886
      1.52465     -4.92646      9.81086         0.009989      0.001033     -0.003031
      1.92368     -1.10594      7.56754        -0.003255      0.015188      0.007581
      1.99563     -0.54400      4.84610        -0.002210     -0.006633      0.001200
     -2.09666      1.03079     12.22857        -0.007161     -0.003069     -0.007200
     -5.84335     -1.32833      7.22618         0.005245      0.004119     -0.005208
     -1.71402      6.00807      7.13489         0.010180      0.008132      0.003041
      3.40234      1.22248      3.46634         0.001281      0.010613      0.009847
      3.71487      0.90485      6.58513         0.006603      0.002275     -0.003539
      4.55991      3.38561      6.99324         0.010866     -0.000291      0.001460
     -4.59951     -1.83940      8.14049         0.002518      0.008715      0.002668
     -1.85739     -0.27120      8.19668         0.008575     -0.001833      0.001917
     -1.85555     -0.32189     11.36038         0.005890     -0.007739     -0.002462
     -0.65508      5.03171      6.36747         0.001490      0.005567     -0.003945
     -0.61766      1.97631      6.46751         0.002613      0.008019     -0.002845
     -0.57567      1.97833      3.35398         0.006305      0.005489      0.004280
      0.73179     -1.93880      8.22846         0.002262      0.005732      0.000740
      0.75738     -1.94386     11.44481         0.004672      0.001633      0.003513
      0.91921     -4.99154      8.31300         0.009570      0.006653     -0.003876
      2.12164      0.26993      3.35422         0.010132      0.007140      0.009808
      4.95763      1.88160      6.46040         0.015777      0.000797     -0.005850
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21169968 eV

  ML energy  without entropy=     -320.21169968  ML energy(sigma->0) =     -320.21169968

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.31026524 E(eV): -.32021170E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      729  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.06446   -13.32508   -12.40194     1.39439    -0.70004     0.16946
  in kB     -26.01563   -26.53462   -24.69635     2.77669    -1.39401     0.33745
  external pressure =      -25.75 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.75 kB
  Total+kin.   -26.015     -26.534     -24.696       2.777      -1.394       0.338
  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)
 -----------------------------------------------------------------------------------
      2.14213      0.27041      6.57181         0.005867      0.012188     -0.002364
     -4.11030      2.45400      9.34921        -0.104625     -0.040169     -0.074476
      1.33711     -1.87499      4.83889        -0.036852      0.011861     -0.001043
      0.31664     -1.75629      5.22615        -0.009095      0.008919     -0.001934
      1.31974     -2.26352      3.81920        -0.010421      0.002200     -0.000104
      1.92427     -2.52740      5.49220        -0.014333     -0.000536      0.000982
     -1.06000      5.10785      4.80524        -0.006005      0.005963     -0.000684
     -4.19959     -3.38020      7.78183         0.003429      0.004355      0.004894
     -3.33198     -0.86702      7.87629        -0.000466      0.008805      0.005567
     -1.70422      0.08046      9.78775         0.010667     -0.002219      0.000087
     -1.73120      1.32926      2.43234         0.009369      0.000251     -0.003657
     -1.68376      1.09499      7.33857         0.010324      0.000906      0.005373
     -1.07512      1.92448      4.89676        -0.005738      0.001461     -0.000176
     -0.78492      3.53219      6.97093        -0.006296      0.003579     -0.002054
     -0.73685     -1.36736      7.75871        -0.002576     -0.007751     -0.004375
     -0.52490     -1.06072     11.92875         0.002685     -0.001299      0.006932
     -4.73582      1.59489      9.77129         0.025811     -0.089583      0.070949
      0.77424     -3.49202      7.71702         0.018960      0.004814     -0.003414
      0.85569      5.55469      6.64021         0.006373     -0.009744     -0.009140
      0.77528      1.10155      3.14407         0.003975      0.003007      0.010117
      0.85860     -1.86027      9.83858        -0.007978     -0.000643      0.001258
      0.88523      1.44858      6.62887         0.006151      0.012321     -0.010850
      1.52472     -4.92646      9.81084         0.009959      0.001060     -0.003030
      1.92366     -1.10584      7.56759        -0.003263      0.015118      0.007535
      1.99562     -0.54405      4.84611        -0.002309     -0.006643      0.001194
     -2.09671      1.03077     12.22851        -0.007176     -0.003060     -0.007172
     -5.84331     -1.32830      7.22614         0.005232      0.004127     -0.005186
     -1.71395      6.00812      7.13491         0.010152      0.008076      0.003058
      3.40235      1.22255      3.46641         0.001261      0.010538      0.009888
      3.71492      0.90487      6.58510         0.006589      0.002253     -0.003557
      4.55998      3.38561      6.99325         0.010820     -0.000280      0.001452
     -4.59950     -1.83937      8.14050         0.002513      0.008721      0.002673
     -1.85735     -0.27121      8.19669         0.008548     -0.001797      0.001924
     -1.85553     -0.32192     11.36037         0.005864     -0.007699     -0.002452
     -0.65507      5.03173      6.36745         0.001498      0.005554     -0.003937
     -0.61765      1.97635      6.46750         0.002633      0.007982     -0.002859
     -0.57565      1.97835      3.35400         0.006296      0.005479      0.004240
      0.73180     -1.93878      8.22846         0.002242      0.005717      0.000750
      0.75740     -1.94386     11.44482         0.004666      0.001650      0.003506
      0.91925     -4.99151      8.31298         0.009479      0.006627     -0.003850
      2.12168      0.26996      3.35426         0.010054      0.007076      0.009794
      4.95770      1.88160      6.46037         0.015715      0.000814     -0.005857
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21203434 eV

  ML energy  without entropy=     -320.21203434  ML energy(sigma->0) =     -320.21203434

      MLFF:  cpu time      0.0100: real time      0.0191
     LOOP+:  cpu time      0.0100: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.31211433 E(eV): -.32021203E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      730  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.06887   -13.33291   -12.40347     1.39218    -0.69945     0.17029
  in kB     -26.02441   -26.55021   -24.69938     2.77230    -1.39284     0.33910
  external pressure =      -25.76 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.76 kB
  Total+kin.   -26.024     -26.550     -24.699       2.772      -1.393       0.339
  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)
 -----------------------------------------------------------------------------------
      2.14216      0.27047      6.57180         0.005848      0.012128     -0.002383
     -4.11131      2.45362      9.34850        -0.104296     -0.040237     -0.074377
      1.33676     -1.87488      4.83888        -0.036849      0.011825     -0.001033
      0.31630     -1.75595      5.22608        -0.009099      0.008904     -0.001947
      1.31934     -2.26343      3.81919        -0.010402      0.002180     -0.000098
      1.92372     -2.52743      5.49223        -0.014334     -0.000528      0.001000
     -1.06005      5.10790      4.80523        -0.005993      0.005985     -0.000680
     -4.19956     -3.38017      7.78187         0.003422      0.004357      0.004907
     -3.33198     -0.86696      7.87633        -0.000459      0.008788      0.005543
     -1.70414      0.08044      9.78775         0.010616     -0.002183      0.000092
     -1.73113      1.32926      2.43232         0.009340      0.000274     -0.003665
     -1.68369      1.09499      7.33861         0.010307      0.000912      0.005356
     -1.07516      1.92450      4.89676        -0.005702      0.001409     -0.000189
     -0.78496      3.53222      6.97092        -0.006280      0.003561     -0.002081
     -0.73687     -1.36742      7.75867        -0.002569     -0.007709     -0.004338
     -0.52488     -1.06073     11.92880         0.002686     -0.001269      0.006898
     -4.73564      1.59424      9.77180         0.026149     -0.089211      0.070913
      0.77438     -3.49199      7.71699         0.018841      0.004798     -0.003395
      0.85573      5.55462      6.64014         0.006367     -0.009732     -0.009123
      0.77531      1.10157      3.14414         0.003968      0.003010      0.010027
      0.85854     -1.86028      9.83859        -0.007928     -0.000643      0.001258
      0.88528      1.44867      6.62879         0.006153      0.012297     -0.010813
      1.52479     -4.92645      9.81082         0.009929      0.001086     -0.003029
      1.92364     -1.10573      7.56764        -0.003270      0.015050      0.007489
      1.99560     -0.54410      4.84612        -0.002406     -0.006652      0.001187
     -2.09676      1.03075     12.22846        -0.007190     -0.003052     -0.007143
     -5.84327     -1.32827      7.22610         0.005219      0.004135     -0.005164
     -1.71388      6.00818      7.13493         0.010124      0.008019      0.003075
      3.40236      1.22263      3.46648         0.001242      0.010463      0.009929
      3.71497      0.90488      6.58508         0.006575      0.002230     -0.003575
      4.56006      3.38561      6.99326         0.010775     -0.000269      0.001445
     -4.59949     -1.83933      8.14051         0.002509      0.008726      0.002678
     -1.85732     -0.27122      8.19670         0.008521     -0.001761      0.001932
     -1.85550     -0.32195     11.36036         0.005838     -0.007658     -0.002443
     -0.65506      5.03175      6.36744         0.001505      0.005541     -0.003929
     -0.61764      1.97638      6.46749         0.002654      0.007945     -0.002874
     -0.57562      1.97837      3.35402         0.006287      0.005468      0.004201
      0.73181     -1.93875      8.22847         0.002221      0.005702      0.000761
      0.75742     -1.94385     11.44484         0.004661      0.001666      0.003499
      0.91929     -4.99149      8.31297         0.009389      0.006602     -0.003825
      2.12172      0.26999      3.35430         0.009976      0.007012      0.009779
      4.95776      1.88160      6.46035         0.015654      0.000832     -0.005865
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21236812 eV

  ML energy  without entropy=     -320.21236812  ML energy(sigma->0) =     -320.21236812

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.31396280 E(eV): -.32021237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      731  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.07327   -13.34073   -12.40498     1.38997    -0.69886     0.17112
  in kB     -26.03319   -26.56578   -24.70239     2.76788    -1.39166     0.34076
  external pressure =      -25.77 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.77 kB
  Total+kin.   -26.033     -26.566     -24.702       2.768      -1.392       0.341
  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)
 -----------------------------------------------------------------------------------
      2.14218      0.27052      6.57179         0.005829      0.012068     -0.002401
     -4.11231      2.45323      9.34779        -0.103967     -0.040303     -0.074276
      1.33641     -1.87476      4.83887        -0.036846      0.011789     -0.001023
      0.31595     -1.75560      5.22600        -0.009103      0.008889     -0.001959
      1.31894     -2.26335      3.81919        -0.010382      0.002161     -0.000093
      1.92317     -2.52745      5.49227        -0.014334     -0.000520      0.001018
     -1.06009      5.10794      4.80523        -0.005982      0.006006     -0.000676
     -4.19954     -3.38014      7.78190         0.003416      0.004359      0.004919
     -3.33198     -0.86690      7.87637        -0.000451      0.008770      0.005519
     -1.70407      0.08042      9.78775         0.010566     -0.002148      0.000096
     -1.73106      1.32926      2.43229         0.009311      0.000296     -0.003673
     -1.68361      1.09500      7.33865         0.010290      0.000917      0.005339
     -1.07521      1.92451      4.89675        -0.005665      0.001358     -0.000201
     -0.78501      3.53224      6.97090        -0.006265      0.003543     -0.002109
     -0.73689     -1.36747      7.75864        -0.002561     -0.007666     -0.004301
     -0.52486     -1.06074     11.92885         0.002686     -0.001240      0.006864
     -4.73546      1.59359      9.77231         0.026484     -0.088839      0.070875
      0.77451     -3.49195      7.71697         0.018723      0.004781     -0.003375
      0.85578      5.55455      6.64008         0.006362     -0.009720     -0.009105
      0.77534      1.10159      3.14421         0.003961      0.003013      0.009937
      0.85848     -1.86028      9.83860        -0.007878     -0.000643      0.001257
      0.88532      1.44876      6.62871         0.006156      0.012272     -0.010777
      1.52486     -4.92644      9.81080         0.009899      0.001112     -0.003027
      1.92361     -1.10562      7.56770        -0.003275      0.014982      0.007442
      1.99558     -0.54415      4.84613        -0.002504     -0.006662      0.001180
     -2.09681      1.03073     12.22841        -0.007203     -0.003043     -0.007114
     -5.84323     -1.32824      7.22606         0.005205      0.004142     -0.005142
     -1.71381      6.00824      7.13495         0.010096      0.007963      0.003092
      3.40237      1.22271      3.46655         0.001222      0.010389      0.009970
      3.71502      0.90490      6.58505         0.006561      0.002208     -0.003593
      4.56014      3.38561      6.99327         0.010730     -0.000258      0.001438
     -4.59948     -1.83930      8.14052         0.002505      0.008730      0.002683
     -1.85728     -0.27123      8.19671         0.008494     -0.001725      0.001939
     -1.85548     -0.32199     11.36035         0.005812     -0.007618     -0.002433
     -0.65506      5.03178      6.36742         0.001513      0.005528     -0.003922
     -0.61763      1.97641      6.46748         0.002674      0.007907     -0.002888
     -0.57559      1.97840      3.35404         0.006279      0.005457      0.004161
      0.73182     -1.93873      8.22847         0.002200      0.005686      0.000771
      0.75744     -1.94384     11.44485         0.004655      0.001683      0.003492
      0.91933     -4.99146      8.31295         0.009299      0.006577     -0.003799
      2.12176      0.27002      3.35434         0.009898      0.006948      0.009765
      4.95783      1.88161      6.46032         0.015592      0.000849     -0.005872
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21270102 eV

  ML energy  without entropy=     -320.21270102  ML energy(sigma->0) =     -320.21270102

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.31581064 E(eV): -.32021270E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      732  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.07769   -13.34855   -12.40647     1.38774    -0.69826     0.17195
  in kB     -26.04197   -26.58135   -24.70536     2.76344    -1.39047     0.34241
  external pressure =      -25.78 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.78 kB
  Total+kin.   -26.042     -26.581     -24.705       2.763      -1.390       0.343
  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)
 -----------------------------------------------------------------------------------
      2.14221      0.27057      6.57178         0.005810      0.012008     -0.002419
     -4.11332      2.45285      9.34707        -0.103638     -0.040369     -0.074174
      1.33606     -1.87465      4.83886        -0.036843      0.011752     -0.001013
      0.31560     -1.75526      5.22593        -0.009107      0.008874     -0.001972
      1.31854     -2.26326      3.81918        -0.010363      0.002142     -0.000088
      1.92262     -2.52747      5.49231        -0.014334     -0.000512      0.001035
     -1.06013      5.10798      4.80522        -0.005970      0.006027     -0.000672
     -4.19951     -3.38011      7.78194         0.003409      0.004362      0.004931
     -3.33199     -0.86683      7.87641        -0.000444      0.008752      0.005495
     -1.70399      0.08041      9.78775         0.010515     -0.002112      0.000101
     -1.73099      1.32927      2.43227         0.009282      0.000319     -0.003681
     -1.68354      1.09500      7.33869         0.010273      0.000923      0.005321
     -1.07525      1.92452      4.89675        -0.005628      0.001307     -0.000214
     -0.78505      3.53227      6.97089        -0.006249      0.003525     -0.002137
     -0.73691     -1.36753      7.75861        -0.002554     -0.007624     -0.004264
     -0.52485     -1.06074     11.92890         0.002687     -0.001211      0.006831
     -4.73528      1.59295      9.77282         0.026816     -0.088465      0.070835
      0.77465     -3.49192      7.71694         0.018606      0.004765     -0.003356
      0.85582      5.55448      6.64001         0.006356     -0.009707     -0.009087
      0.77537      1.10161      3.14429         0.003955      0.003016      0.009847
      0.85843     -1.86029      9.83861        -0.007828     -0.000643      0.001257
      0.88536      1.44885      6.62863         0.006158      0.012248     -0.010740
      1.52494     -4.92643      9.81078         0.009869      0.001139     -0.003025
      1.92359     -1.10551      7.56775        -0.003280      0.014916      0.007396
      1.99557     -0.54419      4.84614        -0.002601     -0.006671      0.001174
     -2.09686      1.03070     12.22836        -0.007217     -0.003035     -0.007085
     -5.84319     -1.32821      7.22603         0.005191      0.004150     -0.005120
     -1.71373      6.00830      7.13497         0.010069      0.007907      0.003109
      3.40238      1.22278      3.46663         0.001203      0.010314      0.010011
      3.71506      0.90492      6.58503         0.006547      0.002186     -0.003611
      4.56022      3.38560      6.99328         0.010684     -0.000248      0.001430
     -4.59947     -1.83926      8.14053         0.002500      0.008735      0.002688
     -1.85725     -0.27123      8.19672         0.008467     -0.001689      0.001946
     -1.85545     -0.32202     11.36034         0.005786     -0.007578     -0.002423
     -0.65505      5.03180      6.36740         0.001520      0.005514     -0.003914
     -0.61762      1.97645      6.46747         0.002694      0.007870     -0.002903
     -0.57557      1.97842      3.35405         0.006270      0.005445      0.004122
      0.73182     -1.93871      8.22847         0.002178      0.005669      0.000782
      0.75745     -1.94384     11.44486         0.004650      0.001700      0.003486
      0.91936     -4.99143      8.31293         0.009210      0.006551     -0.003773
      2.12180      0.27005      3.35438         0.009820      0.006884      0.009751
      4.95789      1.88161      6.46030         0.015530      0.000866     -0.005879
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21303304 eV

  ML energy  without entropy=     -320.21303304  ML energy(sigma->0) =     -320.21303304

      MLFF:  cpu time      0.0100: real time      0.0197
     LOOP+:  cpu time      0.0100: real time      0.0197

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.31765786 E(eV): -.32021303E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      733  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.08210   -13.35637   -12.40795     1.38549    -0.69766     0.17279
  in kB     -26.05075   -26.59691   -24.70831     2.75897    -1.38927     0.34407
  external pressure =      -25.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.79 kB
  Total+kin.   -26.050     -26.597     -24.708       2.759      -1.389       0.344
  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)
 -----------------------------------------------------------------------------------
      2.14223      0.27062      6.57177         0.005791      0.011948     -0.002437
     -4.11432      2.45246      9.34636        -0.103309     -0.040436     -0.074072
      1.33570     -1.87453      4.83885        -0.036839      0.011716     -0.001003
      0.31525     -1.75492      5.22585        -0.009111      0.008859     -0.001984
      1.31814     -2.26318      3.81918        -0.010344      0.002123     -0.000082
      1.92207     -2.52749      5.49234        -0.014333     -0.000503      0.001053
     -1.06018      5.10803      4.80522        -0.005959      0.006048     -0.000668
     -4.19949     -3.38008      7.78197         0.003402      0.004364      0.004943
     -3.33199     -0.86677      7.87645        -0.000437      0.008734      0.005471
     -1.70391      0.08039      9.78775         0.010465     -0.002077      0.000106
     -1.73093      1.32927      2.43224         0.009252      0.000341     -0.003688
     -1.68346      1.09501      7.33873         0.010256      0.000928      0.005303
     -1.07529      1.92453      4.89675        -0.005591      0.001257     -0.000226
     -0.78510      3.53229      6.97087        -0.006234      0.003507     -0.002164
     -0.73693     -1.36758      7.75858        -0.002547     -0.007582     -0.004227
     -0.52483     -1.06075     11.92895         0.002688     -0.001182      0.006798
     -4.73509      1.59231      9.77333         0.027145     -0.088089      0.070791
      0.77479     -3.49188      7.71692         0.018488      0.004748     -0.003336
      0.85587      5.55441      6.63995         0.006350     -0.009695     -0.009069
      0.77539      1.10163      3.14436         0.003948      0.003019      0.009758
      0.85837     -1.86029      9.83862        -0.007778     -0.000643      0.001257
      0.88541      1.44894      6.62855         0.006161      0.012223     -0.010703
      1.52501     -4.92643      9.81076         0.009840      0.001165     -0.003024
      1.92357     -1.10540      7.56781        -0.003284      0.014850      0.007349
      1.99555     -0.54424      4.84615        -0.002697     -0.006680      0.001167
     -2.09691      1.03068     12.22831        -0.007230     -0.003027     -0.007056
     -5.84316     -1.32818      7.22599         0.005178      0.004158     -0.005098
     -1.71366      6.00836      7.13500         0.010041      0.007850      0.003126
      3.40239      1.22286      3.46670         0.001184      0.010240      0.010052
      3.71511      0.90493      6.58500         0.006533      0.002164     -0.003628
      4.56030      3.38560      6.99329         0.010639     -0.000237      0.001423
     -4.59946     -1.83923      8.14055         0.002496      0.008739      0.002693
     -1.85721     -0.27124      8.19672         0.008440     -0.001654      0.001953
     -1.85543     -0.32205     11.36033         0.005759     -0.007538     -0.002412
     -0.65505      5.03182      6.36739         0.001528      0.005501     -0.003906
     -0.61761      1.97648      6.46746         0.002714      0.007833     -0.002917
     -0.57554      1.97844      3.35407         0.006262      0.005434      0.004082
      0.73183     -1.93868      8.22848         0.002156      0.005652      0.000793
      0.75747     -1.94383     11.44488         0.004644      0.001716      0.003479
      0.91940     -4.99141      8.31292         0.009121      0.006526     -0.003747
      2.12185      0.27008      3.35442         0.009743      0.006820      0.009737
      4.95796      1.88161      6.46028         0.015469      0.000883     -0.005886
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21336417 eV

  ML energy  without entropy=     -320.21336417  ML energy(sigma->0) =     -320.21336417

      MLFF:  cpu time      0.0100: real time      0.0147
     LOOP+:  cpu time      0.0100: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.31950445 E(eV): -.32021336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      734  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.08651   -13.36418   -12.40942     1.38324    -0.69705     0.17362
  in kB     -26.05955   -26.61247   -24.71123     2.75448    -1.38806     0.34573
  external pressure =      -25.79 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.79 kB
  Total+kin.   -26.059     -26.612     -24.711       2.755      -1.388       0.346
  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)
 -----------------------------------------------------------------------------------
      2.14226      0.27067      6.57176         0.005771      0.011887     -0.002454
     -4.11532      2.45208      9.34565        -0.102978     -0.040503     -0.073967
      1.33535     -1.87442      4.83884        -0.036836      0.011680     -0.000994
      0.31490     -1.75458      5.22578        -0.009114      0.008844     -0.001996
      1.31774     -2.26310      3.81918        -0.010325      0.002104     -0.000077
      1.92152     -2.52751      5.49238        -0.014333     -0.000495      0.001070
     -1.06022      5.10807      4.80521        -0.005947      0.006068     -0.000664
     -4.19946     -3.38005      7.78201         0.003396      0.004365      0.004954
     -3.33199     -0.86671      7.87649        -0.000430      0.008715      0.005447
     -1.70384      0.08038      9.78775         0.010415     -0.002043      0.000111
     -1.73086      1.32927      2.43221         0.009223      0.000363     -0.003695
     -1.68339      1.09502      7.33877         0.010238      0.000933      0.005286
     -1.07533      1.92454      4.89675        -0.005554      0.001207     -0.000238
     -0.78514      3.53232      6.97086        -0.006218      0.003489     -0.002191
     -0.73695     -1.36764      7.75855        -0.002540     -0.007540     -0.004191
     -0.52481     -1.06076     11.92900         0.002689     -0.001153      0.006764
     -4.73490      1.59166      9.77384         0.027471     -0.087711      0.070745
      0.77492     -3.49185      7.71689         0.018371      0.004730     -0.003317
      0.85592      5.55434      6.63988         0.006344     -0.009682     -0.009051
      0.77542      1.10166      3.14443         0.003942      0.003022      0.009669
      0.85831     -1.86030      9.83862        -0.007729     -0.000642      0.001256
      0.88545      1.44903      6.62848         0.006163      0.012198     -0.010666
      1.52508     -4.92642      9.81073         0.009810      0.001190     -0.003022
      1.92354     -1.10529      7.56786        -0.003287      0.014786      0.007303
      1.99553     -0.54429      4.84615        -0.002793     -0.006689      0.001160
     -2.09696      1.03066     12.22826        -0.007242     -0.003019     -0.007027
     -5.84312     -1.32815      7.22595         0.005164      0.004165     -0.005076
     -1.71359      6.00841      7.13502         0.010013      0.007794      0.003142
      3.40240      1.22293      3.46677         0.001165      0.010165      0.010092
      3.71516      0.90495      6.58498         0.006518      0.002142     -0.003645
      4.56037      3.38560      6.99330         0.010594     -0.000226      0.001416
     -4.59945     -1.83919      8.14056         0.002492      0.008742      0.002697
     -1.85718     -0.27125      8.19673         0.008413     -0.001619      0.001960
     -1.85540     -0.32208     11.36032         0.005733     -0.007498     -0.002402
     -0.65504      5.03184      6.36737         0.001536      0.005487     -0.003899
     -0.61760      1.97651      6.46744         0.002734      0.007795     -0.002931
     -0.57552      1.97846      3.35409         0.006253      0.005422      0.004043
      0.73184     -1.93866      8.22848         0.002133      0.005635      0.000804
      0.75749     -1.94382     11.44489         0.004638      0.001733      0.003473
      0.91944     -4.99138      8.31290         0.009032      0.006501     -0.003721
      2.12189      0.27011      3.35446         0.009667      0.006756      0.009722
      4.95802      1.88162      6.46025         0.015407      0.000900     -0.005892
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21369442 eV

  ML energy  without entropy=     -320.21369442  ML energy(sigma->0) =     -320.21369442

      MLFF:  cpu time      0.0100: real time      0.0198
     LOOP+:  cpu time      0.0100: real time      0.0198

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.32135041 E(eV): -.32021369E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      735  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.09093   -13.37198   -12.41087     1.38097    -0.69644     0.17446
  in kB     -26.06834   -26.62801   -24.71412     2.74996    -1.38684     0.34740
  external pressure =      -25.80 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.80 kB
  Total+kin.   -26.068     -26.628     -24.714       2.750      -1.387       0.348
  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)
 -----------------------------------------------------------------------------------
      2.14228      0.27073      6.57175         0.005752      0.011827     -0.002472
     -4.11632      2.45169      9.34493        -0.102648     -0.040569     -0.073863
      1.33499     -1.87431      4.83883        -0.036832      0.011644     -0.000984
      0.31455     -1.75424      5.22570        -0.009118      0.008829     -0.002007
      1.31734     -2.26301      3.81917        -0.010307      0.002085     -0.000072
      1.92097     -2.52753      5.49242        -0.014332     -0.000487      0.001087
     -1.06026      5.10811      4.80521        -0.005935      0.006088     -0.000660
     -4.19944     -3.38001      7.78204         0.003389      0.004367      0.004965
     -3.33200     -0.86664      7.87653        -0.000422      0.008697      0.005423
     -1.70376      0.08036      9.78775         0.010365     -0.002008      0.000116
     -1.73079      1.32927      2.43219         0.009193      0.000384     -0.003702
     -1.68331      1.09502      7.33881         0.010221      0.000938      0.005268
     -1.07537      1.92455      4.89675        -0.005516      0.001157     -0.000251
     -0.78519      3.53235      6.97084        -0.006203      0.003471     -0.002218
     -0.73696     -1.36769      7.75852        -0.002533     -0.007498     -0.004154
     -0.52479     -1.06077     11.92905         0.002689     -0.001124      0.006731
     -4.73470      1.59103      9.77435         0.027793     -0.087332      0.070697
      0.77506     -3.49181      7.71687         0.018254      0.004713     -0.003297
      0.85596      5.55427      6.63981         0.006339     -0.009669     -0.009033
      0.77545      1.10168      3.14450         0.003935      0.003025      0.009579
      0.85826     -1.86030      9.83863        -0.007679     -0.000641      0.001256
      0.88550      1.44912      6.62840         0.006166      0.012173     -0.010629
      1.52515     -4.92641      9.81071         0.009780      0.001216     -0.003019
      1.92352     -1.10518      7.56791        -0.003289      0.014721      0.007257
      1.99551     -0.54434      4.84616        -0.002889     -0.006698      0.001153
     -2.09702      1.03064     12.22821        -0.007255     -0.003010     -0.006997
     -5.84308     -1.32812      7.22591         0.005150      0.004173     -0.005053
     -1.71351      6.00847      7.13504         0.009986      0.007738      0.003159
      3.40240      1.22301      3.46684         0.001146      0.010091      0.010133
      3.71521      0.90496      6.58495         0.006504      0.002120     -0.003662
      4.56045      3.38560      6.99331         0.010549     -0.000215      0.001408
     -4.59944     -1.83915      8.14057         0.002488      0.008745      0.002701
     -1.85714     -0.27126      8.19674         0.008386     -0.001584      0.001967
     -1.85538     -0.32211     11.36031         0.005706     -0.007459     -0.002392
     -0.65503      5.03187      6.36736         0.001543      0.005473     -0.003891
     -0.61758      1.97654      6.46743         0.002754      0.007758     -0.002945
     -0.57549      1.97849      3.35411         0.006245      0.005411      0.004003
      0.73185     -1.93864      8.22848         0.002111      0.005617      0.000814
      0.75751     -1.94382     11.44491         0.004632      0.001750      0.003467
      0.91948     -4.99135      8.31289         0.008944      0.006475     -0.003694
      2.12193      0.27013      3.35450         0.009590      0.006693      0.009708
      4.95808      1.88162      6.46023         0.015346      0.000917     -0.005899
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21402378 eV

  ML energy  without entropy=     -320.21402378  ML energy(sigma->0) =     -320.21402378

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.32319574 E(eV): -.32021402E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      736  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.09534   -13.37978   -12.41231     1.37868    -0.69583     0.17529
  in kB     -26.07713   -26.64355   -24.71698     2.74541    -1.38562     0.34907
  external pressure =      -25.81 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.81 kB
  Total+kin.   -26.077     -26.643     -24.717       2.745      -1.386       0.349
  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)
 -----------------------------------------------------------------------------------
      2.14231      0.27078      6.57174         0.005733      0.011767     -0.002490
     -4.11731      2.45130      9.34422        -0.102316     -0.040634     -0.073758
      1.33464     -1.87419      4.83882        -0.036828      0.011608     -0.000974
      0.31420     -1.75389      5.22563        -0.009121      0.008815     -0.002019
      1.31694     -2.26293      3.81917        -0.010289      0.002066     -0.000067
      1.92042     -2.52755      5.49246        -0.014332     -0.000479      0.001104
     -1.06031      5.10816      4.80520        -0.005923      0.006107     -0.000656
     -4.19942     -3.37998      7.78208         0.003382      0.004369      0.004975
     -3.33200     -0.86658      7.87657        -0.000415      0.008678      0.005399
     -1.70369      0.08035      9.78775         0.010315     -0.001974      0.000120
     -1.73073      1.32927      2.43216         0.009164      0.000406     -0.003708
     -1.68324      1.09503      7.33884         0.010204      0.000943      0.005250
     -1.07541      1.92456      4.89675        -0.005479      0.001107     -0.000263
     -0.78523      3.53237      6.97083        -0.006187      0.003453     -0.002245
     -0.73698     -1.36775      7.75849        -0.002526     -0.007457     -0.004117
     -0.52477     -1.06078     11.92910         0.002690     -0.001095      0.006698
     -4.73451      1.59039      9.77486         0.028113     -0.086952      0.070646
      0.77519     -3.49178      7.71684         0.018137      0.004695     -0.003277
      0.85601      5.55420      6.63975         0.006333     -0.009657     -0.009015
      0.77548      1.10170      3.14457         0.003929      0.003028      0.009490
      0.85820     -1.86031      9.83864        -0.007629     -0.000640      0.001255
      0.88554      1.44920      6.62832         0.006168      0.012148     -0.010592
      1.52522     -4.92640      9.81069         0.009751      0.001242     -0.003017
      1.92350     -1.10508      7.56797        -0.003291      0.014658      0.007212
      1.99549     -0.54439      4.84617        -0.002984     -0.006707      0.001147
     -2.09707      1.03062     12.22815        -0.007267     -0.003002     -0.006968
     -5.84304     -1.32809      7.22588         0.005137      0.004180     -0.005031
     -1.71344      6.00853      7.13506         0.009958      0.007683      0.003175
      3.40241      1.22308      3.46691         0.001128      0.010017      0.010173
      3.71525      0.90498      6.58492         0.006489      0.002098     -0.003679
      4.56053      3.38560      6.99332         0.010503     -0.000204      0.001401
     -4.59943     -1.83912      8.14058         0.002484      0.008748      0.002705
     -1.85711     -0.27126      8.19675         0.008359     -0.001550      0.001974
     -1.85536     -0.32214     11.36030         0.005680     -0.007419     -0.002381
     -0.65503      5.03189      6.36734         0.001551      0.005459     -0.003883
     -0.61757      1.97658      6.46742         0.002774      0.007721     -0.002959
     -0.57547      1.97851      3.35412         0.006236      0.005399      0.003964
      0.73186     -1.93861      8.22849         0.002089      0.005599      0.000825
      0.75753     -1.94381     11.44492         0.004626      0.001766      0.003461
      0.91952     -4.99133      8.31287         0.008856      0.006449     -0.003667
      2.12197      0.27016      3.35454         0.009514      0.006629      0.009694
      4.95815      1.88162      6.46020         0.015284      0.000934     -0.005904
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21435224 eV

  ML energy  without entropy=     -320.21435224  ML energy(sigma->0) =     -320.21435224

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.32504044 E(eV): -.32021435E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      737  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.09976   -13.38758   -12.41373     1.37639    -0.69521     0.17613
  in kB     -26.08592   -26.65907   -24.71982     2.74084    -1.38439     0.35074
  external pressure =      -25.82 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.82 kB
  Total+kin.   -26.086     -26.659     -24.720       2.741      -1.384       0.351
  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)
 -----------------------------------------------------------------------------------
      2.14233      0.27083      6.57173         0.005713      0.011707     -0.002508
     -4.11831      2.45091      9.34351        -0.101983     -0.040698     -0.073652
      1.33428     -1.87408      4.83881        -0.036824      0.011573     -0.000965
      0.31385     -1.75355      5.22555        -0.009124      0.008800     -0.002030
      1.31655     -2.26285      3.81917        -0.010271      0.002048     -0.000061
      1.91986     -2.52757      5.49250        -0.014331     -0.000472      0.001120
     -1.06035      5.10820      4.80520        -0.005911      0.006126     -0.000652
     -4.19939     -3.37995      7.78212         0.003375      0.004370      0.004985
     -3.33200     -0.86652      7.87661        -0.000408      0.008659      0.005375
     -1.70361      0.08033      9.78775         0.010266     -0.001941      0.000125
     -1.73066      1.32928      2.43213         0.009134      0.000427     -0.003714
     -1.68317      1.09504      7.33888         0.010186      0.000948      0.005232
     -1.07545      1.92456      4.89675        -0.005442      0.001057     -0.000275
     -0.78528      3.53240      6.97081        -0.006172      0.003435     -0.002272
     -0.73700     -1.36780      7.75846        -0.002520     -0.007415     -0.004081
     -0.52475     -1.06079     11.92915         0.002690     -0.001067      0.006665
     -4.73431      1.58975      9.77537         0.028428     -0.086572      0.070593
      0.77532     -3.49174      7.71682         0.018020      0.004678     -0.003256
      0.85605      5.55413      6.63968         0.006327     -0.009643     -0.008997
      0.77551      1.10172      3.14464         0.003923      0.003030      0.009401
      0.85814     -1.86031      9.83865        -0.007579     -0.000639      0.001255
      0.88559      1.44929      6.62824         0.006170      0.012123     -0.010555
      1.52529     -4.92639      9.81067         0.009721      0.001267     -0.003015
      1.92347     -1.10497      7.56802        -0.003293      0.014594      0.007167
      1.99547     -0.54443      4.84618        -0.003078     -0.006716      0.001140
     -2.09712      1.03059     12.22810        -0.007279     -0.002994     -0.006938
     -5.84301     -1.32806      7.22584         0.005123      0.004187     -0.005009
     -1.71337      6.00859      7.13509         0.009931      0.007627      0.003192
      3.40242      1.22315      3.46699         0.001109      0.009943      0.010213
      3.71530      0.90500      6.58490         0.006475      0.002076     -0.003695
      4.56060      3.38559      6.99333         0.010458     -0.000194      0.001394
     -4.59942     -1.83908      8.14059         0.002479      0.008751      0.002709
     -1.85707     -0.27127      8.19676         0.008332     -0.001515      0.001981
     -1.85533     -0.32217     11.36029         0.005653     -0.007380     -0.002370
     -0.65502      5.03191      6.36732         0.001558      0.005445     -0.003875
     -0.61756      1.97661      6.46741         0.002793      0.007683     -0.002972
     -0.57544      1.97853      3.35414         0.006228      0.005387      0.003924
      0.73187     -1.93859      8.22849         0.002067      0.005582      0.000835
      0.75755     -1.94380     11.44494         0.004620      0.001783      0.003454
      0.91955     -4.99130      8.31286         0.008769      0.006423     -0.003640
      2.12201      0.27019      3.35458         0.009438      0.006566      0.009680
      4.95821      1.88163      6.46018         0.015223      0.000951     -0.005910
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21467981 eV

  ML energy  without entropy=     -320.21467981  ML energy(sigma->0) =     -320.21467981

      MLFF:  cpu time      0.0100: real time      0.0231
     LOOP+:  cpu time      0.0100: real time      0.0231

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.32688450 E(eV): -.32021468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      738  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.10418   -13.39537   -12.41514     1.37408    -0.69459     0.17698
  in kB     -26.09472   -26.67458   -24.72263     2.73625    -1.38315     0.35242
  external pressure =      -25.83 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.83 kB
  Total+kin.   -26.094     -26.674     -24.722       2.736      -1.383       0.353
  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)
 -----------------------------------------------------------------------------------
      2.14236      0.27088      6.57172         0.005694      0.011647     -0.002525
     -4.11930      2.45052      9.34279        -0.101649     -0.040761     -0.073545
      1.33393     -1.87397      4.83880        -0.036820      0.011537     -0.000955
      0.31349     -1.75321      5.22547        -0.009127      0.008785     -0.002041
      1.31615     -2.26277      3.81916        -0.010253      0.002030     -0.000056
      1.91931     -2.52759      5.49255        -0.014330     -0.000464      0.001137
     -1.06039      5.10824      4.80519        -0.005898      0.006144     -0.000648
     -4.19937     -3.37992      7.78215         0.003368      0.004371      0.004994
     -3.33200     -0.86645      7.87665        -0.000401      0.008641      0.005351
     -1.70354      0.08032      9.78775         0.010216     -0.001907      0.000129
     -1.73059      1.32928      2.43211         0.009104      0.000448     -0.003721
     -1.68309      1.09504      7.33892         0.010169      0.000952      0.005214
     -1.07549      1.92457      4.89674        -0.005404      0.001008     -0.000287
     -0.78532      3.53242      6.97080        -0.006156      0.003417     -0.002298
     -0.73702     -1.36786      7.75843        -0.002513     -0.007374     -0.004044
     -0.52473     -1.06080     11.92920         0.002691     -0.001039      0.006633
     -4.73411      1.58912      9.77589         0.028740     -0.086190      0.070537
      0.77546     -3.49171      7.71680         0.017904      0.004660     -0.003236
      0.85610      5.55406      6.63962         0.006321     -0.009630     -0.008978
      0.77554      1.10174      3.14471         0.003917      0.003033      0.009312
      0.85809     -1.86032      9.83866        -0.007529     -0.000637      0.001254
      0.88563      1.44938      6.62817         0.006172      0.012098     -0.010517
      1.52536     -4.92638      9.81065         0.009692      0.001293     -0.003012
      1.92345     -1.10486      7.56807        -0.003294      0.014530      0.007123
      1.99545     -0.54448      4.84619        -0.003172     -0.006724      0.001133
     -2.09717      1.03057     12.22805        -0.007291     -0.002986     -0.006909
     -5.84297     -1.32803      7.22580         0.005109      0.004195     -0.004986
     -1.71330      6.00864      7.13511         0.009903      0.007571      0.003208
      3.40243      1.22323      3.46706         0.001091      0.009869      0.010253
      3.71535      0.90501      6.58487         0.006460      0.002055     -0.003711
      4.56068      3.38559      6.99334         0.010414     -0.000183      0.001387
     -4.59941     -1.83905      8.14060         0.002475      0.008753      0.002713
     -1.85704     -0.27128      8.19676         0.008305     -0.001481      0.001987
     -1.85531     -0.32220     11.36028         0.005626     -0.007340     -0.002360
     -0.65501      5.03194      6.36731         0.001566      0.005430     -0.003867
     -0.61755      1.97664      6.46740         0.002813      0.007646     -0.002986
     -0.57541      1.97855      3.35416         0.006220      0.005375      0.003885
      0.73188     -1.93857      8.22849         0.002045      0.005564      0.000844
      0.75757     -1.94379     11.44495         0.004615      0.001799      0.003448
      0.91959     -4.99127      8.31284         0.008682      0.006396     -0.003613
      2.12205      0.27022      3.35462         0.009363      0.006502      0.009667
      4.95828      1.88163      6.46015         0.015161      0.000968     -0.005915
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21500648 eV

  ML energy  without entropy=     -320.21500648  ML energy(sigma->0) =     -320.21500648

      MLFF:  cpu time      0.0106: real time      0.0128
     LOOP+:  cpu time      0.0106: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.32872793 E(eV): -.32021501E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      739  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.10860   -13.40315   -12.41654     1.37176    -0.69396     0.17782
  in kB     -26.10352   -26.69008   -24.72541     2.73162    -1.38191     0.35410
  external pressure =      -25.84 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.84 kB
  Total+kin.   -26.103     -26.690     -24.725       2.732      -1.382       0.354
  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)
 -----------------------------------------------------------------------------------
      2.14238      0.27093      6.57170         0.005674      0.011587     -0.002543
     -4.12029      2.45012      9.34208        -0.101315     -0.040823     -0.073437
      1.33357     -1.87386      4.83879        -0.036816      0.011502     -0.000945
      0.31314     -1.75287      5.22539        -0.009130      0.008770     -0.002051
      1.31575     -2.26269      3.81916        -0.010235      0.002011     -0.000051
      1.91875     -2.52760      5.49259        -0.014328     -0.000456      0.001153
     -1.06044      5.10829      4.80519        -0.005886      0.006162     -0.000644
     -4.19934     -3.37989      7.78219         0.003361      0.004372      0.005003
     -3.33201     -0.86639      7.87669        -0.000393      0.008621      0.005327
     -1.70346      0.08030      9.78775         0.010167     -0.001874      0.000134
     -1.73053      1.32928      2.43208         0.009074      0.000469     -0.003726
     -1.68302      1.09505      7.33896         0.010151      0.000956      0.005195
     -1.07553      1.92458      4.89674        -0.005366      0.000959     -0.000300
     -0.78537      3.53245      6.97078        -0.006141      0.003399     -0.002324
     -0.73704     -1.36791      7.75840        -0.002506     -0.007333     -0.004008
     -0.52471     -1.06080     11.92925         0.002691     -0.001011      0.006600
     -4.73390      1.58849      9.77640         0.029049     -0.085808      0.070479
      0.77559     -3.49168      7.71677         0.017788      0.004642     -0.003216
      0.85615      5.55398      6.63955         0.006314     -0.009617     -0.008960
      0.77557      1.10177      3.14478         0.003911      0.003036      0.009223
      0.85803     -1.86032      9.83867        -0.007479     -0.000635      0.001254
      0.88568      1.44947      6.62809         0.006174      0.012073     -0.010479
      1.52543     -4.92637      9.81062         0.009663      0.001318     -0.003009
      1.92342     -1.10476      7.56813        -0.003296      0.014467      0.007079
      1.99543     -0.54453      4.84620        -0.003266     -0.006733      0.001126
     -2.09723      1.03055     12.22800        -0.007302     -0.002978     -0.006879
     -5.84293     -1.32800      7.22577         0.005095      0.004202     -0.004964
     -1.71322      6.00870      7.13513         0.009876      0.007515      0.003225
      3.40244      1.22330      3.46713         0.001073      0.009795      0.010293
      3.71539      0.90503      6.58484         0.006446      0.002033     -0.003727
      4.56076      3.38559      6.99335         0.010369     -0.000173      0.001379
     -4.59940     -1.83901      8.14061         0.002471      0.008754      0.002716
     -1.85700     -0.27128      8.19677         0.008278     -0.001448      0.001994
     -1.85529     -0.32224     11.36027         0.005600     -0.007301     -0.002349
     -0.65501      5.03196      6.36729         0.001573      0.005416     -0.003858
     -0.61754      1.97667      6.46738         0.002833      0.007608     -0.002999
     -0.57539      1.97858      3.35417         0.006212      0.005363      0.003845
      0.73189     -1.93854      8.22850         0.002024      0.005546      0.000854
      0.75759     -1.94379     11.44496         0.004609      0.001816      0.003442
      0.91963     -4.99124      8.31283         0.008596      0.006370     -0.003585
      2.12209      0.27025      3.35466         0.009288      0.006439      0.009653
      4.95834      1.88163      6.46013         0.015099      0.000984     -0.005920
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21533226 eV

  ML energy  without entropy=     -320.21533226  ML energy(sigma->0) =     -320.21533226

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.33057073 E(eV): -.32021533E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      740  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.11302   -13.41093   -12.41792     1.36943    -0.69333     0.17866
  in kB     -26.11233   -26.70557   -24.72816     2.72698    -1.38065     0.35578
  external pressure =      -25.85 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.85 kB
  Total+kin.   -26.112     -26.705     -24.728       2.727      -1.381       0.356
  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)
 -----------------------------------------------------------------------------------
      2.14241      0.27098      6.57169         0.005655      0.011528     -0.002561
     -4.12128      2.44973      9.34136        -0.100980     -0.040885     -0.073328
      1.33321     -1.87374      4.83878        -0.036811      0.011467     -0.000935
      0.31279     -1.75253      5.22532        -0.009133      0.008756     -0.002062
      1.31535     -2.26261      3.81916        -0.010218      0.001993     -0.000046
      1.91820     -2.52762      5.49263        -0.014327     -0.000448      0.001169
     -1.06048      5.10833      4.80518        -0.005873      0.006180     -0.000640
     -4.19932     -3.37986      7.78222         0.003353      0.004373      0.005012
     -3.33201     -0.86633      7.87673        -0.000386      0.008602      0.005303
     -1.70339      0.08029      9.78775         0.010118     -0.001841      0.000139
     -1.73046      1.32929      2.43205         0.009044      0.000490     -0.003732
     -1.68294      1.09506      7.33900         0.010133      0.000960      0.005177
     -1.07557      1.92459      4.89674        -0.005328      0.000910     -0.000312
     -0.78541      3.53247      6.97076        -0.006125      0.003381     -0.002350
     -0.73706     -1.36797      7.75837        -0.002499     -0.007292     -0.003971
     -0.52469     -1.06081     11.92930         0.002691     -0.000983      0.006567
     -4.73370      1.58786      9.77691         0.029355     -0.085424      0.070418
      0.77572     -3.49164      7.71675         0.017672      0.004624     -0.003195
      0.85619      5.55391      6.63949         0.006308     -0.009603     -0.008942
      0.77559      1.10179      3.14485         0.003905      0.003038      0.009134
      0.85798     -1.86032      9.83868        -0.007429     -0.000633      0.001253
      0.88572      1.44956      6.62801         0.006176      0.012048     -0.010442
      1.52550     -4.92636      9.81060         0.009634      0.001343     -0.003006
      1.92340     -1.10465      7.56818        -0.003297      0.014404      0.007036
      1.99541     -0.54458      4.84620        -0.003359     -0.006741      0.001119
     -2.09728      1.03053     12.22795        -0.007313     -0.002970     -0.006849
     -5.84290     -1.32797      7.22573         0.005081      0.004209     -0.004941
     -1.71315      6.00875      7.13515         0.009848      0.007460      0.003241
      3.40245      1.22337      3.46721         0.001055      0.009721      0.010332
      3.71544      0.90504      6.58482         0.006431      0.002012     -0.003743
      4.56083      3.38559      6.99336         0.010324     -0.000162      0.001372
     -4.59939     -1.83897      8.14062         0.002467      0.008755      0.002720
     -1.85697     -0.27129      8.19678         0.008251     -0.001414      0.002000
     -1.85526     -0.32227     11.36026         0.005573     -0.007262     -0.002338
     -0.65500      5.03198      6.36728         0.001581      0.005401     -0.003850
     -0.61753      1.97670      6.46737         0.002852      0.007571     -0.003013
     -0.57536      1.97860      3.35419         0.006204      0.005350      0.003806
      0.73190     -1.93852      8.22850         0.002003      0.005529      0.000863
      0.75761     -1.94378     11.44498         0.004602      0.001832      0.003436
      0.91966     -4.99122      8.31281         0.008510      0.006343     -0.003557
      2.12213      0.27027      3.35470         0.009213      0.006376      0.009639
      4.95840      1.88164      6.46011         0.015038      0.001000     -0.005924
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21565713 eV

  ML energy  without entropy=     -320.21565713  ML energy(sigma->0) =     -320.21565713

      MLFF:  cpu time      0.0100: real time      0.0178
     LOOP+:  cpu time      0.0100: real time      0.0178

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.33241288 E(eV): -.32021566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      741  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.11744   -13.41870   -12.41929     1.36708    -0.69270     0.17951
  in kB     -26.12114   -26.72105   -24.73089     2.72230    -1.37939     0.35747
  external pressure =      -25.86 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.86 kB
  Total+kin.   -26.121     -26.721     -24.731       2.722      -1.379       0.358
  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)
 -----------------------------------------------------------------------------------
      2.14243      0.27103      6.57168         0.005636      0.011469     -0.002578
     -4.12226      2.44933      9.34065        -0.100644     -0.040946     -0.073218
      1.33286     -1.87363      4.83877        -0.036806      0.011432     -0.000926
      0.31243     -1.75219      5.22524        -0.009135      0.008741     -0.002072
      1.31495     -2.26253      3.81916        -0.010201      0.001975     -0.000041
      1.91764     -2.52764      5.49268        -0.014325     -0.000441      0.001184
     -1.06052      5.10838      4.80518        -0.005860      0.006197     -0.000636
     -4.19929     -3.37982      7.78226         0.003346      0.004373      0.005020
     -3.33201     -0.86627      7.87676        -0.000379      0.008583      0.005279
     -1.70331      0.08027      9.78776         0.010069     -0.001808      0.000143
     -1.73039      1.32929      2.43203         0.009014      0.000510     -0.003737
     -1.68287      1.09507      7.33903         0.010115      0.000964      0.005158
     -1.07561      1.92460      4.89674        -0.005290      0.000862     -0.000324
     -0.78546      3.53250      6.97075        -0.006110      0.003362     -0.002376
     -0.73707     -1.36802      7.75834        -0.002492     -0.007252     -0.003935
     -0.52467     -1.06082     11.92934         0.002691     -0.000955      0.006535
     -4.73349      1.58723      9.77743         0.029657     -0.085038      0.070354
      0.77585     -3.49161      7.71673         0.017556      0.004606     -0.003175
      0.85624      5.55384      6.63942         0.006301     -0.009590     -0.008923
      0.77562      1.10181      3.14492         0.003899      0.003041      0.009046
      0.85792     -1.86033      9.83869        -0.007379     -0.000630      0.001253
      0.88577      1.44965      6.62794         0.006178      0.012022     -0.010404
      1.52558     -4.92636      9.81058         0.009605      0.001368     -0.003003
      1.92338     -1.10454      7.56823        -0.003298      0.014340      0.006994
      1.99539     -0.54463      4.84621        -0.003452     -0.006749      0.001112
     -2.09733      1.03051     12.22790        -0.007324     -0.002962     -0.006819
     -5.84286     -1.32794      7.22569         0.005067      0.004216     -0.004919
     -1.71308      6.00881      7.13518         0.009821      0.007405      0.003257
      3.40245      1.22345      3.46728         0.001037      0.009647      0.010372
      3.71549      0.90506      6.58479         0.006416      0.001991     -0.003759
      4.56091      3.38559      6.99337         0.010279     -0.000151      0.001365
     -4.59938     -1.83894      8.14063         0.002463      0.008756      0.002723
     -1.85694     -0.27129      8.19679         0.008223     -0.001380      0.002007
     -1.85524     -0.32230     11.36025         0.005546     -0.007223     -0.002327
     -0.65500      5.03200      6.36726         0.001588      0.005386     -0.003842
     -0.61752      1.97674      6.46736         0.002872      0.007533     -0.003026
     -0.57534      1.97862      3.35421         0.006195      0.005338      0.003766
      0.73190     -1.93850      8.22850         0.001983      0.005511      0.000872
      0.75763     -1.94377     11.44499         0.004596      0.001848      0.003430
      0.91970     -4.99119      8.31280         0.008425      0.006316     -0.003529
      2.12216      0.27030      3.35474         0.009138      0.006313      0.009625
      4.95846      1.88164      6.46008         0.014976      0.001017     -0.005928
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21598110 eV

  ML energy  without entropy=     -320.21598110  ML energy(sigma->0) =     -320.21598110

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.33425439 E(eV): -.32021598E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      742  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.12187   -13.42647   -12.42065     1.36472    -0.69206     0.18036
  in kB     -26.12995   -26.73651   -24.73359     2.71760    -1.37812     0.35916
  external pressure =      -25.87 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.87 kB
  Total+kin.   -26.130     -26.736     -24.733       2.718      -1.378       0.359
  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)
 -----------------------------------------------------------------------------------
      2.14246      0.27108      6.57167         0.005616      0.011409     -0.002596
     -4.12325      2.44894      9.33994        -0.100307     -0.041006     -0.073108
      1.33250     -1.87352      4.83876        -0.036802      0.011397     -0.000916
      0.31208     -1.75184      5.22516        -0.009138      0.008727     -0.002082
      1.31455     -2.26245      3.81915        -0.010184      0.001957     -0.000036
      1.91708     -2.52766      5.49272        -0.014324     -0.000433      0.001200
     -1.06056      5.10842      4.80517        -0.005847      0.006214     -0.000632
     -4.19927     -3.37979      7.78230         0.003339      0.004374      0.005028
     -3.33202     -0.86620      7.87680        -0.000372      0.008563      0.005255
     -1.70324      0.08026      9.78776         0.010020     -0.001776      0.000148
     -1.73033      1.32929      2.43200         0.008984      0.000530     -0.003742
     -1.68280      1.09507      7.33907         0.010098      0.000968      0.005140
     -1.07565      1.92460      4.89674        -0.005252      0.000814     -0.000336
     -0.78550      3.53252      6.97073        -0.006095      0.003344     -0.002401
     -0.73709     -1.36807      7.75831        -0.002484     -0.007211     -0.003899
     -0.52465     -1.06083     11.92939         0.002691     -0.000928      0.006503
     -4.73328      1.58660      9.77794         0.029957     -0.084652      0.070288
      0.77598     -3.49157      7.71670         0.017440      0.004588     -0.003154
      0.85628      5.55377      6.63936         0.006295     -0.009576     -0.008905
      0.77565      1.10183      3.14498         0.003894      0.003043      0.008957
      0.85787     -1.86033      9.83870        -0.007329     -0.000627      0.001252
      0.88581      1.44973      6.62786         0.006179      0.011997     -0.010366
      1.52565     -4.92635      9.81056         0.009576      0.001393     -0.002999
      1.92335     -1.10444      7.56828        -0.003299      0.014277      0.006952
      1.99536     -0.54468      4.84622        -0.003544     -0.006757      0.001105
     -2.09739      1.03048     12.22785        -0.007334     -0.002954     -0.006788
     -5.84282     -1.32791      7.22566         0.005054      0.004223     -0.004896
     -1.71301      6.00886      7.13520         0.009794      0.007349      0.003273
      3.40246      1.22352      3.46736         0.001020      0.009573      0.010411
      3.71554      0.90507      6.58476         0.006401      0.001970     -0.003774
      4.56099      3.38559      6.99338         0.010234     -0.000141      0.001358
     -4.59937     -1.83890      8.14065         0.002458      0.008757      0.002726
     -1.85690     -0.27130      8.19680         0.008196     -0.001347      0.002013
     -1.85522     -0.32233     11.36024         0.005520     -0.007184     -0.002316
     -0.65499      5.03203      6.36724         0.001596      0.005371     -0.003833
     -0.61750      1.97677      6.46735         0.002891      0.007496     -0.003039
     -0.57531      1.97864      3.35422         0.006187      0.005325      0.003727
      0.73191     -1.93847      8.22851         0.001963      0.005494      0.000881
      0.75765     -1.94376     11.44501         0.004590      0.001865      0.003424
      0.91974     -4.99117      8.31278         0.008339      0.006289     -0.003501
      2.12220      0.27033      3.35478         0.009064      0.006250      0.009611
      4.95853      1.88165      6.46006         0.014915      0.001033     -0.005932
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21630416 eV

  ML energy  without entropy=     -320.21630416  ML energy(sigma->0) =     -320.21630416

      MLFF:  cpu time      0.0100: real time      0.0215
     LOOP+:  cpu time      0.0100: real time      0.0215

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.33609526 E(eV): -.32021630E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      743  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.12629   -13.43423   -12.42199     1.36234    -0.69142     0.18121
  in kB     -26.13876   -26.75197   -24.73627     2.71288    -1.37684     0.36085
  external pressure =      -25.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.88 kB
  Total+kin.   -26.138     -26.752     -24.736       2.713      -1.377       0.361
  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)
 -----------------------------------------------------------------------------------
      2.14248      0.27113      6.57166         0.005597      0.011350     -0.002614
     -4.12423      2.44854      9.33922        -0.099970     -0.041065     -0.072996
      1.33214     -1.87341      4.83875        -0.036797      0.011362     -0.000906
      0.31172     -1.75150      5.22508        -0.009140      0.008712     -0.002092
      1.31415     -2.26237      3.81915        -0.010167      0.001940     -0.000031
      1.91652     -2.52768      5.49277        -0.014322     -0.000426      0.001215
     -1.06061      5.10847      4.80517        -0.005834      0.006230     -0.000628
     -4.19924     -3.37976      7.78233         0.003332      0.004374      0.005035
     -3.33202     -0.86614      7.87684        -0.000364      0.008543      0.005231
     -1.70316      0.08025      9.78776         0.009971     -0.001744      0.000153
     -1.73026      1.32930      2.43197         0.008954      0.000550     -0.003747
     -1.68272      1.09508      7.33911         0.010080      0.000971      0.005121
     -1.07569      1.92461      4.89673        -0.005214      0.000766     -0.000348
     -0.78555      3.53255      6.97071        -0.006079      0.003326     -0.002427
     -0.73711     -1.36813      7.75828        -0.002477     -0.007171     -0.003863
     -0.52463     -1.06083     11.92944         0.002691     -0.000900      0.006471
     -4.73306      1.58598      9.77846         0.030252     -0.084264      0.070220
      0.77611     -3.49154      7.71668         0.017325      0.004570     -0.003133
      0.85633      5.55370      6.63929         0.006288     -0.009562     -0.008886
      0.77568      1.10185      3.14505         0.003888      0.003046      0.008869
      0.85781     -1.86034      9.83871        -0.007279     -0.000625      0.001252
      0.88586      1.44982      6.62778         0.006181      0.011972     -0.010328
      1.52572     -4.92634      9.81054         0.009547      0.001418     -0.002995
      1.92333     -1.10433      7.56833        -0.003300      0.014214      0.006910
      1.99534     -0.54473      4.84623        -0.003636     -0.006766      0.001099
     -2.09744      1.03046     12.22780        -0.007345     -0.002946     -0.006758
     -5.84278     -1.32788      7.22562         0.005040      0.004230     -0.004873
     -1.71293      6.00892      7.13523         0.009766      0.007294      0.003289
      3.40247      1.22359      3.46743         0.001002      0.009500      0.010450
      3.71558      0.90509      6.58474         0.006386      0.001949     -0.003790
      4.56106      3.38559      6.99339         0.010190     -0.000130      0.001351
     -4.59936     -1.83886      8.14066         0.002454      0.008757      0.002729
     -1.85687     -0.27131      8.19681         0.008169     -0.001314      0.002020
     -1.85519     -0.32236     11.36023         0.005493     -0.007146     -0.002304
     -0.65498      5.03205      6.36723         0.001603      0.005356     -0.003825
     -0.61749      1.97680      6.46733         0.002910      0.007458     -0.003052
     -0.57528      1.97867      3.35424         0.006179      0.005313      0.003687
      0.73192     -1.93845      8.22851         0.001943      0.005477      0.000890
      0.75767     -1.94376     11.44502         0.004584      0.001881      0.003418
      0.91977     -4.99114      8.31277         0.008255      0.006261     -0.003472
      2.12224      0.27035      3.35482         0.008990      0.006188      0.009597
      4.95859      1.88165      6.46003         0.014853      0.001049     -0.005936
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21662631 eV

  ML energy  without entropy=     -320.21662631  ML energy(sigma->0) =     -320.21662631

      MLFF:  cpu time      0.0103: real time      0.0137
     LOOP+:  cpu time      0.0103: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.33793548 E(eV): -.32021663E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      744  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.13072   -13.44199   -12.42332     1.35996    -0.69077     0.18206
  in kB     -26.14757   -26.76742   -24.73891     2.70812    -1.37556     0.36255
  external pressure =      -25.88 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.88 kB
  Total+kin.   -26.147     -26.767     -24.739       2.708      -1.376       0.363
  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)
 -----------------------------------------------------------------------------------
      2.14250      0.27118      6.57165         0.005578      0.011291     -0.002631
     -4.12522      2.44814      9.33851        -0.099631     -0.041123     -0.072883
      1.33178     -1.87330      4.83874        -0.036792      0.011327     -0.000897
      0.31136     -1.75116      5.22500        -0.009143      0.008698     -0.002101
      1.31376     -2.26230      3.81915        -0.010151      0.001922     -0.000026
      1.91597     -2.52769      5.49281        -0.014319     -0.000418      0.001230
     -1.06065      5.10851      4.80516        -0.005820      0.006246     -0.000625
     -4.19922     -3.37973      7.78237         0.003324      0.004374      0.005042
     -3.33202     -0.86608      7.87688        -0.000357      0.008523      0.005208
     -1.70309      0.08023      9.78776         0.009923     -0.001712      0.000157
     -1.73019      1.32930      2.43194         0.008924      0.000570     -0.003752
     -1.68265      1.09509      7.33915         0.010062      0.000974      0.005102
     -1.07573      1.92462      4.89673        -0.005176      0.000718     -0.000360
     -0.78559      3.53257      6.97070        -0.006064      0.003308     -0.002452
     -0.73713     -1.36818      7.75825        -0.002470     -0.007131     -0.003827
     -0.52461     -1.06084     11.92949         0.002691     -0.000873      0.006439
     -4.73285      1.58535      9.77897         0.030545     -0.083876      0.070149
      0.77624     -3.49151      7.71666         0.017209      0.004552     -0.003112
      0.85638      5.55363      6.63922         0.006281     -0.009548     -0.008867
      0.77571      1.10188      3.14512         0.003883      0.003048      0.008781
      0.85776     -1.86034      9.83872        -0.007229     -0.000621      0.001251
      0.88590      1.44991      6.62771         0.006182      0.011946     -0.010290
      1.52579     -4.92633      9.81051         0.009518      0.001443     -0.002992
      1.92330     -1.10423      7.56838        -0.003300      0.014152      0.006869
      1.99531     -0.54478      4.84624        -0.003727     -0.006774      0.001092
     -2.09749      1.03044     12.22775        -0.007354     -0.002938     -0.006728
     -5.84275     -1.32785      7.22559         0.005026      0.004237     -0.004850
     -1.71286      6.00897      7.13525         0.009739      0.007239      0.003305
      3.40248      1.22366      3.46751         0.000985      0.009426      0.010489
      3.71563      0.90510      6.58471         0.006371      0.001929     -0.003805
      4.56114      3.38558      6.99340         0.010145     -0.000120      0.001344
     -4.59935     -1.83883      8.14067         0.002450      0.008756      0.002731
     -1.85683     -0.27131      8.19681         0.008142     -0.001282      0.002026
     -1.85517     -0.32239     11.36022         0.005467     -0.007107     -0.002293
     -0.65498      5.03207      6.36721         0.001610      0.005341     -0.003816
     -0.61748      1.97683      6.46732         0.002930      0.007420     -0.003065
     -0.57526      1.97869      3.35425         0.006171      0.005300      0.003647
      0.73193     -1.93843      8.22851         0.001923      0.005459      0.000899
      0.75768     -1.94375     11.44504         0.004578      0.001897      0.003412
      0.91981     -4.99111      8.31275         0.008171      0.006234     -0.003444
      2.12228      0.27038      3.35486         0.008917      0.006125      0.009583
      4.95865      1.88166      6.46001         0.014792      0.001065     -0.005939
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21694755 eV

  ML energy  without entropy=     -320.21694755  ML energy(sigma->0) =     -320.21694755

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.33977505 E(eV): -.32021695E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      745  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.13514   -13.44974   -12.42464     1.35756    -0.69012     0.18292
  in kB     -26.15639   -26.78286   -24.74154     2.70335    -1.37426     0.36425
  external pressure =      -25.89 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.89 kB
  Total+kin.   -26.156     -26.783     -24.741       2.703      -1.374       0.364
  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)
 -----------------------------------------------------------------------------------
      2.14253      0.27123      6.57164         0.005558      0.011232     -0.002648
     -4.12620      2.44774      9.33779        -0.099292     -0.041180     -0.072769
      1.33142     -1.87319      4.83873        -0.036787      0.011293     -0.000887
      0.31101     -1.75082      5.22491        -0.009145      0.008683     -0.002111
      1.31336     -2.26222      3.81915        -0.010134      0.001905     -0.000022
      1.91541     -2.52771      5.49286        -0.014317     -0.000411      0.001245
     -1.06069      5.10856      4.80516        -0.005807      0.006262     -0.000621
     -4.19919     -3.37970      7.78241         0.003317      0.004374      0.005049
     -3.33203     -0.86601      7.87692        -0.000350      0.008503      0.005184
     -1.70302      0.08022      9.78776         0.009874     -0.001680      0.000162
     -1.73013      1.32930      2.43192         0.008893      0.000590     -0.003756
     -1.68257      1.09509      7.33919         0.010043      0.000977      0.005083
     -1.07576      1.92462      4.89673        -0.005137      0.000671     -0.000372
     -0.78564      3.53260      6.97068        -0.006048      0.003289     -0.002477
     -0.73715     -1.36823      7.75822        -0.002463     -0.007091     -0.003791
     -0.52459     -1.06085     11.92954         0.002691     -0.000846      0.006407
     -4.73263      1.58473      9.77949         0.030834     -0.083486      0.070075
      0.77637     -3.49147      7.71663         0.017094      0.004534     -0.003091
      0.85642      5.55356      6.63916         0.006274     -0.009534     -0.008849
      0.77574      1.10190      3.14518         0.003877      0.003050      0.008693
      0.85771     -1.86035      9.83873        -0.007179     -0.000618      0.001251
      0.88595      1.45000      6.62763         0.006184      0.011920     -0.010251
      1.52586     -4.92632      9.81049         0.009489      0.001467     -0.002988
      1.92328     -1.10412      7.56844        -0.003300      0.014089      0.006828
      1.99529     -0.54483      4.84625        -0.003818     -0.006781      0.001085
     -2.09755      1.03042     12.22770        -0.007364     -0.002930     -0.006697
     -5.84271     -1.32782      7.22555         0.005012      0.004243     -0.004828
     -1.71279      6.00903      7.13527         0.009712      0.007184      0.003321
      3.40248      1.22373      3.46759         0.000968      0.009353      0.010528
      3.71568      0.90512      6.58468         0.006356      0.001908     -0.003820
      4.56121      3.38558      6.99341         0.010101     -0.000109      0.001337
     -4.59933     -1.83879      8.14068         0.002446      0.008756      0.002734
     -1.85680     -0.27132      8.19682         0.008115     -0.001249      0.002032
     -1.85515     -0.32242     11.36022         0.005440     -0.007069     -0.002282
     -0.65497      5.03209      6.36720         0.001617      0.005325     -0.003808
     -0.61747      1.97686      6.46731         0.002949      0.007383     -0.003078
     -0.57523      1.97871      3.35427         0.006164      0.005287      0.003608
      0.73194     -1.93841      8.22852         0.001904      0.005442      0.000907
      0.75770     -1.94374     11.44505         0.004572      0.001914      0.003405
      0.91984     -4.99109      8.31274         0.008087      0.006206     -0.003415
      2.12232      0.27041      3.35490         0.008843      0.006063      0.009569
      4.95871      1.88166      6.45998         0.014730      0.001081     -0.005942
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21726788 eV

  ML energy  without entropy=     -320.21726788  ML energy(sigma->0) =     -320.21726788

      MLFF:  cpu time      0.0139: real time      0.0230
     LOOP+:  cpu time      0.0139: real time      0.0230

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.34161398 E(eV): -.32021727E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      746  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.13957   -13.45749   -12.42594     1.35515    -0.68947     0.18377
  in kB     -26.16520   -26.79828   -24.74413     2.69854    -1.37296     0.36595
  external pressure =      -25.90 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.90 kB
  Total+kin.   -26.165     -26.798     -24.744       2.699      -1.373       0.366
  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)
 -----------------------------------------------------------------------------------
      2.14255      0.27128      6.57163         0.005539      0.011173     -0.002665
     -4.12717      2.44734      9.33708        -0.098952     -0.041237     -0.072655
      1.33106     -1.87307      4.83873        -0.036781      0.011258     -0.000877
      0.31065     -1.75048      5.22483        -0.009147      0.008669     -0.002120
      1.31296     -2.26214      3.81915        -0.010118      0.001888     -0.000017
      1.91484     -2.52773      5.49291        -0.014315     -0.000404      0.001259
     -1.06074      5.10860      4.80516        -0.005793      0.006277     -0.000617
     -4.19917     -3.37966      7.78244         0.003309      0.004374      0.005055
     -3.33203     -0.86595      7.87696        -0.000343      0.008483      0.005160
     -1.70294      0.08021      9.78776         0.009826     -0.001649      0.000167
     -1.73006      1.32931      2.43189         0.008863      0.000609     -0.003760
     -1.68250      1.09510      7.33922         0.010025      0.000980      0.005064
     -1.07580      1.92463      4.89673        -0.005099      0.000624     -0.000384
     -0.78568      3.53262      6.97066        -0.006033      0.003271     -0.002502
     -0.73717     -1.36828      7.75819        -0.002456     -0.007051     -0.003756
     -0.52457     -1.06086     11.92958         0.002690     -0.000819      0.006375
     -4.73241      1.58411      9.78000         0.031119     -0.083095      0.069998
      0.77649     -3.49144      7.71661         0.016980      0.004516     -0.003070
      0.85647      5.55349      6.63909         0.006267     -0.009520     -0.008830
      0.77577      1.10192      3.14525         0.003872      0.003053      0.008605
      0.85765     -1.86035      9.83873        -0.007129     -0.000614      0.001250
      0.88599      1.45009      6.62755         0.006185      0.011895     -0.010213
      1.52593     -4.92631      9.81047         0.009460      0.001491     -0.002983
      1.92326     -1.10402      7.56849        -0.003300      0.014027      0.006787
      1.99526     -0.54488      4.84625        -0.003909     -0.006789      0.001078
     -2.09760      1.03040     12.22765        -0.007373     -0.002923     -0.006667
     -5.84267     -1.32779      7.22551         0.004998      0.004250     -0.004805
     -1.71272      6.00908      7.13530         0.009685      0.007129      0.003337
      3.40249      1.22380      3.46766         0.000951      0.009279      0.010567
      3.71572      0.90513      6.58465         0.006340      0.001887     -0.003835
      4.56129      3.38558      6.99342         0.010056     -0.000098      0.001330
     -4.59932     -1.83875      8.14069         0.002442      0.008754      0.002736
     -1.85676     -0.27132      8.19683         0.008088     -0.001217      0.002038
     -1.85512     -0.32245     11.36021         0.005414     -0.007030     -0.002270
     -0.65496      5.03212      6.36718         0.001625      0.005309     -0.003799
     -0.61746      1.97689      6.46730         0.002968      0.007345     -0.003090
     -0.57521      1.97873      3.35428         0.006156      0.005274      0.003568
      0.73195     -1.93838      8.22852         0.001884      0.005425      0.000916
      0.75772     -1.94373     11.44507         0.004565      0.001930      0.003399
      0.91988     -4.99106      8.31272         0.008003      0.006179     -0.003386
      2.12236      0.27043      3.35494         0.008770      0.006000      0.009555
      4.95878      1.88166      6.45996         0.014669      0.001097     -0.005945
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21758729 eV

  ML energy  without entropy=     -320.21758729  ML energy(sigma->0) =     -320.21758729

      MLFF:  cpu time      0.0180: real time      0.0182
     LOOP+:  cpu time      0.0180: real time      0.0182

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.34345225 E(eV): -.32021759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      747  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.14400   -13.46523   -12.42723     1.35272    -0.68881     0.18463
  in kB     -26.17402   -26.81370   -24.74670     2.69372    -1.37165     0.36766
  external pressure =      -25.91 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.91 kB
  Total+kin.   -26.174     -26.814     -24.747       2.694      -1.372       0.368
  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)
 -----------------------------------------------------------------------------------
      2.14258      0.27133      6.57162         0.005519      0.011114     -0.002682
     -4.12815      2.44693      9.33636        -0.098611     -0.041292     -0.072539
      1.33070     -1.87296      4.83872        -0.036776      0.011224     -0.000868
      0.31029     -1.75014      5.22475        -0.009149      0.008655     -0.002128
      1.31256     -2.26207      3.81915        -0.010103      0.001871     -0.000012
      1.91428     -2.52774      5.49296        -0.014312     -0.000397      0.001273
     -1.06078      5.10865      4.80515        -0.005780      0.006291     -0.000613
     -4.19915     -3.37963      7.78248         0.003302      0.004374      0.005061
     -3.33203     -0.86589      7.87700        -0.000336      0.008463      0.005136
     -1.70287      0.08020      9.78776         0.009778     -0.001618      0.000171
     -1.73000      1.32931      2.43186         0.008832      0.000629     -0.003764
     -1.68243      1.09511      7.33926         0.010007      0.000983      0.005044
     -1.07584      1.92463      4.89672        -0.005060      0.000577     -0.000396
     -0.78573      3.53264      6.97064        -0.006017      0.003252     -0.002526
     -0.73718     -1.36834      7.75816        -0.002449     -0.007011     -0.003720
     -0.52455     -1.06086     11.92963         0.002690     -0.000793      0.006344
     -4.73218      1.58349      9.78052         0.031402     -0.082704      0.069919
      0.77662     -3.49141      7.71659         0.016865      0.004497     -0.003049
      0.85651      5.55342      6.63903         0.006260     -0.009505     -0.008811
      0.77579      1.10194      3.14531         0.003866      0.003055      0.008517
      0.85760     -1.86036      9.83874        -0.007079     -0.000611      0.001250
      0.88604      1.45017      6.62748         0.006186      0.011869     -0.010175
      1.52600     -4.92630      9.81045         0.009432      0.001516     -0.002979
      1.92323     -1.10391      7.56854        -0.003300      0.013965      0.006747
      1.99523     -0.54493      4.84626        -0.003999     -0.006797      0.001072
     -2.09765      1.03038     12.22760        -0.007382     -0.002915     -0.006636
     -5.84264     -1.32776      7.22548         0.004984      0.004257     -0.004782
     -1.71265      6.00913      7.13532         0.009657      0.007074      0.003353
      3.40250      1.22387      3.46774         0.000934      0.009206      0.010605
      3.71577      0.90514      6.58462         0.006325      0.001867     -0.003849
      4.56136      3.38558      6.99343         0.010012     -0.000088      0.001323
     -4.59931     -1.83872      8.14070         0.002437      0.008753      0.002738
     -1.85673     -0.27133      8.19684         0.008061     -0.001186      0.002044
     -1.85510     -0.32248     11.36020         0.005388     -0.006992     -0.002259
     -0.65496      5.03214      6.36716         0.001632      0.005294     -0.003790
     -0.61744      1.97692      6.46728         0.002987      0.007307     -0.003103
     -0.57518      1.97875      3.35430         0.006148      0.005261      0.003529
      0.73195     -1.93836      8.22852         0.001865      0.005408      0.000925
      0.75774     -1.94373     11.44508         0.004559      0.001946      0.003392
      0.91991     -4.99103      8.31271         0.007920      0.006151     -0.003356
      2.12239      0.27046      3.35498         0.008698      0.005938      0.009541
      4.95884      1.88167      6.45993         0.014607      0.001113     -0.005947
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21790577 eV

  ML energy  without entropy=     -320.21790577  ML energy(sigma->0) =     -320.21790577

      MLFF:  cpu time      0.0151: real time      0.0255
     LOOP+:  cpu time      0.0151: real time      0.0255

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.34528986 E(eV): -.32021791E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      748  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.14843   -13.47296   -12.42851     1.35029    -0.68815     0.18549
  in kB     -26.18284   -26.82910   -24.74924     2.68886    -1.37034     0.36937
  external pressure =      -25.92 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.92 kB
  Total+kin.   -26.183     -26.829     -24.749       2.689      -1.370       0.370
  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)
 -----------------------------------------------------------------------------------
      2.14260      0.27138      6.57160         0.005500      0.011055     -0.002699
     -4.12913      2.44653      9.33565        -0.098269     -0.041346     -0.072422
      1.33034     -1.87285      4.83871        -0.036770      0.011190     -0.000858
      0.30993     -1.74980      5.22467        -0.009151      0.008640     -0.002137
      1.31216     -2.26199      3.81915        -0.010087      0.001854     -0.000007
      1.91372     -2.52776      5.49300        -0.014309     -0.000390      0.001288
     -1.06082      5.10870      4.80515        -0.005766      0.006306     -0.000610
     -4.19912     -3.37960      7.78252         0.003294      0.004373      0.005067
     -3.33203     -0.86583      7.87703        -0.000329      0.008442      0.005113
     -1.70280      0.08018      9.78776         0.009730     -0.001587      0.000176
     -1.72993      1.32932      2.43183         0.008801      0.000648     -0.003768
     -1.68235      1.09512      7.33930         0.009989      0.000986      0.005025
     -1.07588      1.92464      4.89672        -0.005022      0.000530     -0.000408
     -0.78577      3.53267      6.97062        -0.006002      0.003234     -0.002551
     -0.73720     -1.36839      7.75814        -0.002442     -0.006972     -0.003685
     -0.52453     -1.06087     11.92968         0.002689     -0.000766      0.006312
     -4.73196      1.58288      9.78104         0.031681     -0.082311      0.069838
      0.77675     -3.49137      7.71656         0.016751      0.004479     -0.003028
      0.85656      5.55335      6.63896         0.006252     -0.009491     -0.008792
      0.77582      1.10197      3.14538         0.003861      0.003057      0.008429
      0.85755     -1.86036      9.83875        -0.007029     -0.000607      0.001249
      0.88608      1.45026      6.62740         0.006187      0.011843     -0.010136
      1.52607     -4.92628      9.81043         0.009403      0.001540     -0.002974
      1.92321     -1.10381      7.56859        -0.003300      0.013903      0.006707
      1.99521     -0.54498      4.84627        -0.004088     -0.006804      0.001065
     -2.09771      1.03035     12.22755        -0.007391     -0.002907     -0.006605
     -5.84260     -1.32773      7.22544         0.004970      0.004263     -0.004759
     -1.71258      6.00919      7.13535         0.009630      0.007019      0.003368
      3.40251      1.22394      3.46782         0.000918      0.009132      0.010643
      3.71582      0.90516      6.58460         0.006310      0.001847     -0.003864
      4.56144      3.38558      6.99344         0.009968     -0.000077      0.001316
     -4.59930     -1.83868      8.14071         0.002433      0.008751      0.002740
     -1.85670     -0.27133      8.19685         0.008033     -0.001154      0.002051
     -1.85508     -0.32251     11.36019         0.005362     -0.006954     -0.002247
     -0.65495      5.03216      6.36715         0.001639      0.005277     -0.003782
     -0.61743      1.97696      6.46727         0.003006      0.007270     -0.003115
     -0.57516      1.97878      3.35431         0.006140      0.005247      0.003489
      0.73196     -1.93834      8.22853         0.001846      0.005390      0.000934
      0.75776     -1.94372     11.44509         0.004553      0.001962      0.003386
      0.91994     -4.99101      8.31269         0.007838      0.006123     -0.003327
      2.12243      0.27048      3.35502         0.008625      0.005876      0.009527
      4.95890      1.88167      6.45991         0.014546      0.001129     -0.005949
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21822334 eV

  ML energy  without entropy=     -320.21822334  ML energy(sigma->0) =     -320.21822334

      MLFF:  cpu time      0.0172: real time      0.0181
     LOOP+:  cpu time      0.0172: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.34712682 E(eV): -.32021822E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      749  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.15286   -13.48072   -12.42977     1.34785    -0.68749     0.18635
  in kB     -26.19167   -26.84455   -24.75176     2.68401    -1.36901     0.37108
  external pressure =      -25.93 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.93 kB
  Total+kin.   -26.191     -26.844     -24.752       2.684      -1.369       0.371
  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)
 -----------------------------------------------------------------------------------
      2.14263      0.27143      6.57159         0.005481      0.010996     -0.002716
     -4.13010      2.44613      9.33494        -0.097926     -0.041399     -0.072303
      1.32998     -1.87274      4.83870        -0.036765      0.011156     -0.000849
      0.30957     -1.74946      5.22458        -0.009152      0.008626     -0.002145
      1.31176     -2.26192      3.81915        -0.010072      0.001837     -0.000003
      1.91316     -2.52778      5.49305        -0.014306     -0.000383      0.001301
     -1.06086      5.10874      4.80514        -0.005752      0.006319     -0.000606
     -4.19910     -3.37957      7.78256         0.003287      0.004372      0.005072
     -3.33204     -0.86576      7.87707        -0.000322      0.008422      0.005089
     -1.70272      0.08017      9.78776         0.009682     -0.001557      0.000181
     -1.72987      1.32932      2.43181         0.008770      0.000666     -0.003771
     -1.68228      1.09512      7.33934         0.009970      0.000988      0.005005
     -1.07592      1.92464      4.89672        -0.004983      0.000484     -0.000420
     -0.78582      3.53269      6.97061        -0.005986      0.003215     -0.002575
     -0.73722     -1.36844      7.75811        -0.002434     -0.006932     -0.003649
     -0.52451     -1.06087     11.92972         0.002688     -0.000740      0.006281
     -4.73173      1.58227      9.78155         0.031956     -0.081917      0.069753
      0.77687     -3.49134      7.71654         0.016637      0.004460     -0.003007
      0.85661      5.55328      6.63890         0.006245     -0.009476     -0.008773
      0.77585      1.10199      3.14544         0.003856      0.003059      0.008342
      0.85749     -1.86037      9.83876        -0.006979     -0.000602      0.001249
      0.88613      1.45035      6.62733         0.006188      0.011817     -0.010098
      1.52614     -4.92627      9.81040         0.009375      0.001563     -0.002970
      1.92318     -1.10371      7.56864        -0.003301      0.013846      0.006667
      1.99518     -0.54503      4.84628        -0.004178     -0.006812      0.001059
     -2.09776      1.03033     12.22750        -0.007400     -0.002900     -0.006574
     -5.84256     -1.32769      7.22541         0.004955      0.004269     -0.004736
     -1.71250      6.00924      7.13537         0.009605      0.006960      0.003384
      3.40251      1.22401      3.46790         0.000901      0.009059      0.010681
      3.71586      0.90517      6.58457         0.006294      0.001826     -0.003878
      4.56151      3.38558      6.99345         0.009923     -0.000067      0.001309
     -4.59929     -1.83864      8.14073         0.002429      0.008749      0.002742
     -1.85666     -0.27134      8.19686         0.008006     -0.001123      0.002057
     -1.85506     -0.32254     11.36018         0.005335     -0.006916     -0.002236
     -0.65494      5.03218      6.36713         0.001646      0.005261     -0.003773
     -0.61742      1.97699      6.46726         0.003024      0.007232     -0.003128
     -0.57513      1.97880      3.35433         0.006132      0.005234      0.003450
      0.73197     -1.93831      8.22853         0.001828      0.005373      0.000942
      0.75778     -1.94371     11.44511         0.004546      0.001978      0.003379
      0.91998     -4.99098      8.31268         0.007755      0.006095     -0.003297
      2.12247      0.27051      3.35506         0.008553      0.005814      0.009512
      4.95896      1.88168      6.45988         0.014484      0.001144     -0.005951
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21853997 eV

  ML energy  without entropy=     -320.21853997  ML energy(sigma->0) =     -320.21853997

      MLFF:  cpu time      0.0131: real time      0.0243
     LOOP+:  cpu time      0.0131: real time      0.0243

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.34896312 E(eV): -.32021854E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      750  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.15729   -13.48845   -12.43102     1.34539    -0.68682     0.18721
  in kB     -26.20050   -26.85993   -24.75425     2.67911    -1.36768     0.37280
  external pressure =      -25.94 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.94 kB
  Total+kin.   -26.200     -26.860     -24.754       2.679      -1.368       0.373
  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)
 -----------------------------------------------------------------------------------
      2.14265      0.27148      6.57158         0.005461      0.010938     -0.002732
     -4.13107      2.44572      9.33422        -0.097583     -0.041452     -0.072184
      1.32962     -1.87263      4.83869        -0.036759      0.011122     -0.000839
      0.30921     -1.74911      5.22450        -0.009154      0.008612     -0.002153
      1.31137     -2.26185      3.81915        -0.010057      0.001820      0.000002
      1.91259     -2.52779      5.49310        -0.014303     -0.000376      0.001315
     -1.06091      5.10879      4.80514        -0.005737      0.006333     -0.000602
     -4.19907     -3.37953      7.78259         0.003279      0.004372      0.005076
     -3.33204     -0.86570      7.87711        -0.000315      0.008401      0.005066
     -1.70265      0.08016      9.78777         0.009634     -0.001526      0.000185
     -1.72980      1.32933      2.43178         0.008740      0.000685     -0.003775
     -1.68220      1.09513      7.33937         0.009952      0.000990      0.004986
     -1.07595      1.92465      4.89671        -0.004944      0.000438     -0.000432
     -0.78586      3.53272      6.97059        -0.005971      0.003197     -0.002599
     -0.73724     -1.36849      7.75808        -0.002427     -0.006893     -0.003614
     -0.52449     -1.06088     11.92977         0.002688     -0.000714      0.006250
     -4.73149      1.58165      9.78207         0.032229     -0.081522      0.069666
      0.77700     -3.49131      7.71652         0.016523      0.004442     -0.002985
      0.85665      5.55321      6.63883         0.006237     -0.009461     -0.008754
      0.77588      1.10201      3.14550         0.003851      0.003062      0.008254
      0.85744     -1.86037      9.83877        -0.006930     -0.000598      0.001248
      0.88617      1.45044      6.62725         0.006189      0.011791     -0.010059
      1.52621     -4.92626      9.81038         0.009346      0.001587     -0.002965
      1.92316     -1.10360      7.56869        -0.003300      0.013784      0.006628
      1.99515     -0.54508      4.84629        -0.004266     -0.006819      0.001052
     -2.09782      1.03031     12.22745        -0.007408     -0.002892     -0.006543
     -5.84252     -1.32766      7.22537         0.004941      0.004276     -0.004713
     -1.71243      6.00929      7.13539         0.009577      0.006906      0.003400
      3.40252      1.22407      3.46797         0.000885      0.008986      0.010719
      3.71591      0.90519      6.58454         0.006279      0.001806     -0.003892
      4.56158      3.38558      6.99346         0.009879     -0.000056      0.001302
     -4.59928     -1.83861      8.14074         0.002425      0.008746      0.002743
     -1.85663     -0.27134      8.19686         0.007979     -0.001092      0.002063
     -1.85503     -0.32257     11.36017         0.005309     -0.006878     -0.002224
     -0.65493      5.03220      6.36712         0.001653      0.005244     -0.003764
     -0.61741      1.97702      6.46724         0.003043      0.007194     -0.003140
     -0.57510      1.97882      3.35434         0.006124      0.005220      0.003410
      0.73198     -1.93829      8.22854         0.001809      0.005356      0.000951
      0.75780     -1.94370     11.44512         0.004540      0.001994      0.003373
      0.92001     -4.99096      8.31267         0.007674      0.006067     -0.003267
      2.12250      0.27053      3.35510         0.008482      0.005752      0.009498
      4.95902      1.88168      6.45986         0.014423      0.001160     -0.005952
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21885568 eV

  ML energy  without entropy=     -320.21885568  ML energy(sigma->0) =     -320.21885568

      MLFF:  cpu time      0.0113: real time      0.0133
     LOOP+:  cpu time      0.0113: real time      0.0133

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.35079876 E(eV): -.32021886E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      751  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.16172   -13.49617   -12.43226     1.34291    -0.68615     0.18808
  in kB     -26.20932   -26.87530   -24.75672     2.67418    -1.36634     0.37452
  external pressure =      -25.95 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.95 kB
  Total+kin.   -26.209     -26.875     -24.757       2.674      -1.366       0.375
  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)
 -----------------------------------------------------------------------------------
      2.14267      0.27152      6.57157         0.005442      0.010879     -0.002749
     -4.13204      2.44531      9.33351        -0.097238     -0.041503     -0.072063
      1.32925     -1.87252      4.83868        -0.036753      0.011088     -0.000829
      0.30885     -1.74877      5.22442        -0.009156      0.008597     -0.002161
      1.31097     -2.26177      3.81915        -0.010042      0.001804      0.000006
      1.91203     -2.52781      5.49315        -0.014300     -0.000369      0.001328
     -1.06095      5.10884      4.80513        -0.005723      0.006346     -0.000599
     -4.19905     -3.37950      7.78263         0.003271      0.004371      0.005081
     -3.33204     -0.86564      7.87715        -0.000308      0.008380      0.005042
     -1.70258      0.08015      9.78777         0.009587     -0.001496      0.000190
     -1.72974      1.32933      2.43175         0.008709      0.000703     -0.003777
     -1.68213      1.09514      7.33941         0.009933      0.000992      0.004966
     -1.07599      1.92465      4.89671        -0.004905      0.000392     -0.000443
     -0.78590      3.53274      6.97057        -0.005955      0.003178     -0.002622
     -0.73726     -1.36855      7.75805        -0.002420     -0.006854     -0.003579
     -0.52447     -1.06089     11.92982         0.002687     -0.000688      0.006219
     -4.73126      1.58104      9.78259         0.032498     -0.081126      0.069576
      0.77712     -3.49127      7.71650         0.016410      0.004423     -0.002964
      0.85670      5.55314      6.63877         0.006230     -0.009446     -0.008734
      0.77591      1.10203      3.14557         0.003846      0.003064      0.008167
      0.85739     -1.86037      9.83878        -0.006880     -0.000593      0.001248
      0.88622      1.45052      6.62718         0.006190      0.011764     -0.010020
      1.52628     -4.92625      9.81036         0.009318      0.001611     -0.002960
      1.92313     -1.10350      7.56874        -0.003299      0.013723      0.006589
      1.99512     -0.54513      4.84629        -0.004354     -0.006826      0.001046
     -2.09787      1.03029     12.22741        -0.007416     -0.002885     -0.006512
     -5.84249     -1.32763      7.22534         0.004927      0.004282     -0.004690
     -1.71236      6.00934      7.13542         0.009550      0.006851      0.003416
      3.40253      1.22414      3.46805         0.000869      0.008913      0.010757
      3.71596      0.90520      6.58451         0.006263      0.001786     -0.003906
      4.56166      3.38558      6.99347         0.009835     -0.000046      0.001296
     -4.59927     -1.83857      8.14075         0.002421      0.008743      0.002745
     -1.85659     -0.27135      8.19687         0.007952     -0.001061      0.002068
     -1.85501     -0.32259     11.36016         0.005283     -0.006840     -0.002212
     -0.65493      5.03223      6.36710         0.001660      0.005227     -0.003755
     -0.61739      1.97705      6.46723         0.003062      0.007156     -0.003152
     -0.57508      1.97884      3.35436         0.006117      0.005207      0.003371
      0.73199     -1.93827      8.22854         0.001791      0.005339      0.000960
      0.75782     -1.94369     11.44514         0.004533      0.002010      0.003366
      0.92005     -4.99093      8.31265         0.007592      0.006039     -0.003237
      2.12254      0.27056      3.35514         0.008410      0.005690      0.009484
      4.95909      1.88169      6.45983         0.014362      0.001175     -0.005954
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21917045 eV

  ML energy  without entropy=     -320.21917045  ML energy(sigma->0) =     -320.21917045

      MLFF:  cpu time      0.0111: real time      0.0121
     LOOP+:  cpu time      0.0111: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.35263373 E(eV): -.32021917E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      752  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.16616   -13.50388   -12.43349     1.34042    -0.68547     0.18894
  in kB     -26.21814   -26.89066   -24.75916     2.66922    -1.36500     0.37624
  external pressure =      -25.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.96 kB
  Total+kin.   -26.218     -26.891     -24.759       2.669      -1.365       0.376
  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)
 -----------------------------------------------------------------------------------
      2.14270      0.27157      6.57156         0.005423      0.010821     -0.002765
     -4.13301      2.44490      9.33279        -0.096893     -0.041552     -0.071942
      1.32889     -1.87241      4.83867        -0.036747      0.011055     -0.000820
      0.30849     -1.74843      5.22433        -0.009157      0.008583     -0.002169
      1.31057     -2.26170      3.81914        -0.010027      0.001787      0.000011
      1.91146     -2.52782      5.49321        -0.014296     -0.000362      0.001342
     -1.06099      5.10888      4.80513        -0.005709      0.006358     -0.000595
     -4.19902     -3.37947      7.78267         0.003264      0.004369      0.005085
     -3.33204     -0.86558      7.87719        -0.000301      0.008359      0.005019
     -1.70251      0.08014      9.78777         0.009540     -0.001467      0.000195
     -1.72967      1.32933      2.43172         0.008678      0.000722     -0.003780
     -1.68206      1.09514      7.33945         0.009915      0.000994      0.004946
     -1.07603      1.92466      4.89671        -0.004866      0.000347     -0.000455
     -0.78595      3.53276      6.97055        -0.005940      0.003160     -0.002646
     -0.73727     -1.36860      7.75803        -0.002412     -0.006815     -0.003544
     -0.52445     -1.06089     11.92986         0.002686     -0.000663      0.006188
     -4.73102      1.58044      9.78310         0.032763     -0.080729      0.069484
      0.77724     -3.49124      7.71647         0.016296      0.004405     -0.002942
      0.85675      5.55307      6.63870         0.006222     -0.009431     -0.008715
      0.77594      1.10206      3.14563         0.003841      0.003066      0.008080
      0.85734     -1.86038      9.83879        -0.006830     -0.000589      0.001247
      0.88627      1.45061      6.62710         0.006191      0.011738     -0.009981
      1.52635     -4.92624      9.81034         0.009290      0.001634     -0.002955
      1.92311     -1.10340      7.56879        -0.003298      0.013661      0.006550
      1.99509     -0.54518      4.84630        -0.004442     -0.006833      0.001039
     -2.09793      1.03027     12.22736        -0.007424     -0.002877     -0.006480
     -5.84245     -1.32760      7.22530         0.004913      0.004288     -0.004667
     -1.71229      6.00939      7.13544         0.009523      0.006797      0.003431
      3.40253      1.22421      3.46813         0.000853      0.008839      0.010795
      3.71600      0.90521      6.58448         0.006247      0.001767     -0.003920
      4.56173      3.38558      6.99348         0.009791     -0.000035      0.001289
     -4.59926     -1.83853      8.14076         0.002416      0.008740      0.002746
     -1.85656     -0.27135      8.19688         0.007926     -0.001031      0.002074
     -1.85499     -0.32262     11.36015         0.005257     -0.006802     -0.002201
     -0.65492      5.03225      6.36708         0.001667      0.005210     -0.003746
     -0.61738      1.97708      6.46722         0.003080      0.007119     -0.003164
     -0.57505      1.97887      3.35437         0.006109      0.005193      0.003331
      0.73199     -1.93825      8.22854         0.001773      0.005321      0.000969
      0.75784     -1.94368     11.44515         0.004527      0.002026      0.003359
      0.92008     -4.99090      8.31264         0.007511      0.006010     -0.003207
      2.12258      0.27058      3.35519         0.008339      0.005628      0.009469
      4.95915      1.88169      6.45981         0.014300      0.001191     -0.005954
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21948429 eV

  ML energy  without entropy=     -320.21948429  ML energy(sigma->0) =     -320.21948429

      MLFF:  cpu time      0.0112: real time      0.0121
     LOOP+:  cpu time      0.0112: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.35446804 E(eV): -.32021948E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      753  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.17059   -13.51158   -12.43470     1.33792    -0.68479     0.18981
  in kB     -26.22697   -26.90600   -24.76157     2.66424    -1.36365     0.37797
  external pressure =      -25.96 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.96 kB
  Total+kin.   -26.227     -26.906     -24.761       2.664      -1.364       0.378
  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)
 -----------------------------------------------------------------------------------
      2.14272      0.27162      6.57155         0.005403      0.010762     -0.002781
     -4.13397      2.44449      9.33208        -0.096546     -0.041601     -0.071819
      1.32853     -1.87230      4.83867        -0.036741      0.011021     -0.000810
      0.30812     -1.74809      5.22425        -0.009158      0.008569     -0.002176
      1.31017     -2.26163      3.81914        -0.010013      0.001771      0.000015
      1.91090     -2.52784      5.49326        -0.014293     -0.000355      0.001355
     -1.06104      5.10893      4.80512        -0.005694      0.006370     -0.000592
     -4.19900     -3.37944      7.78271         0.003256      0.004368      0.005088
     -3.33205     -0.86551      7.87722        -0.000294      0.008338      0.004995
     -1.70244      0.08012      9.78777         0.009492     -0.001437      0.000199
     -1.72961      1.32934      2.43169         0.008646      0.000740     -0.003783
     -1.68198      1.09515      7.33948         0.009896      0.000996      0.004926
     -1.07607      1.92466      4.89671        -0.004826      0.000302     -0.000467
     -0.78599      3.53279      6.97053        -0.005924      0.003141     -0.002669
     -0.73729     -1.36865      7.75800        -0.002405     -0.006777     -0.003509
     -0.52443     -1.06090     11.92991         0.002685     -0.000637      0.006157
     -4.73079      1.57983      9.78362         0.033025     -0.080331      0.069389
      0.77737     -3.49121      7.71645         0.016183      0.004386     -0.002921
      0.85679      5.55300      6.63864         0.006214     -0.009416     -0.008696
      0.77597      1.10208      3.14569         0.003836      0.003067      0.007993
      0.85729     -1.86038      9.83880        -0.006781     -0.000584      0.001247
      0.88631      1.45070      6.62703         0.006192      0.011712     -0.009942
      1.52642     -4.92623      9.81032         0.009262      0.001657     -0.002949
      1.92308     -1.10329      7.56884        -0.003296      0.013600      0.006512
      1.99506     -0.54523      4.84631        -0.004530     -0.006840      0.001033
     -2.09798      1.03025     12.22731        -0.007431     -0.002870     -0.006449
     -5.84241     -1.32757      7.22527         0.004898      0.004294     -0.004644
     -1.71222      6.00945      7.13547         0.009495      0.006743      0.003447
      3.40254      1.22428      3.46821         0.000837      0.008766      0.010832
      3.71605      0.90523      6.58445         0.006232      0.001747     -0.003934
      4.56180      3.38558      6.99349         0.009747     -0.000025      0.001282
     -4.59925     -1.83850      8.14077         0.002412      0.008736      0.002747
     -1.85653     -0.27136      8.19689         0.007899     -0.001001      0.002080
     -1.85497     -0.32265     11.36014         0.005231     -0.006765     -0.002189
     -0.65491      5.03227      6.36707         0.001674      0.005193     -0.003737
     -0.61737      1.97711      6.46720         0.003099      0.007081     -0.003176
     -0.57503      1.97889      3.35439         0.006101      0.005179      0.003292
      0.73200     -1.93822      8.22855         0.001755      0.005304      0.000978
      0.75786     -1.94368     11.44517         0.004520      0.002042      0.003353
      0.92011     -4.99088      8.31262         0.007431      0.005982     -0.003176
      2.12261      0.27061      3.35523         0.008268      0.005566      0.009455
      4.95921      1.88170      6.45978         0.014239      0.001206     -0.005955
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.21979718 eV

  ML energy  without entropy=     -320.21979718  ML energy(sigma->0) =     -320.21979718

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.35630167 E(eV): -.32021980E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      754  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.17502   -13.51929   -12.43590     1.33541    -0.68411     0.19068
  in kB     -26.23579   -26.92134   -24.76396     2.65924    -1.36229     0.37970
  external pressure =      -25.97 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.97 kB
  Total+kin.   -26.236     -26.921     -24.764       2.659      -1.362       0.380
  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)
 -----------------------------------------------------------------------------------
      2.14275      0.27167      6.57153         0.005384      0.010704     -0.002797
     -4.13494      2.44408      9.33137        -0.096199     -0.041649     -0.071695
      1.32816     -1.87219      4.83866        -0.036734      0.010988     -0.000801
      0.30776     -1.74775      5.22416        -0.009159      0.008555     -0.002183
      1.30977     -2.26156      3.81915        -0.009998      0.001755      0.000020
      1.91033     -2.52785      5.49331        -0.014289     -0.000348      0.001367
     -1.06108      5.10898      4.80512        -0.005680      0.006382     -0.000588
     -4.19897     -3.37940      7.78274         0.003248      0.004366      0.005091
     -3.33205     -0.86545      7.87726        -0.000287      0.008317      0.004972
     -1.70236      0.08011      9.78777         0.009445     -0.001408      0.000204
     -1.72954      1.32935      2.43167         0.008615      0.000757     -0.003785
     -1.68191      1.09516      7.33952         0.009877      0.000997      0.004906
     -1.07610      1.92466      4.89670        -0.004787      0.000257     -0.000479
     -0.78604      3.53281      6.97051        -0.005908      0.003122     -0.002692
     -0.73731     -1.36870      7.75797        -0.002397     -0.006738     -0.003474
     -0.52441     -1.06090     11.92996         0.002684     -0.000612      0.006126
     -4.73054      1.57923      9.78414         0.033284     -0.079932      0.069291
      0.77749     -3.49117      7.71643         0.016071      0.004367     -0.002899
      0.85684      5.55293      6.63857         0.006206     -0.009401     -0.008676
      0.77599      1.10210      3.14575         0.003831      0.003069      0.007906
      0.85723     -1.86039      9.83881        -0.006731     -0.000579      0.001246
      0.88636      1.45079      6.62695         0.006192      0.011685     -0.009904
      1.52648     -4.92622      9.81029         0.009234      0.001680     -0.002944
      1.92306     -1.10319      7.56888        -0.003294      0.013539      0.006474
      1.99502     -0.54528      4.84632        -0.004617     -0.006847      0.001026
     -2.09804      1.03023     12.22726        -0.007438     -0.002863     -0.006417
     -5.84238     -1.32754      7.22523         0.004884      0.004299     -0.004621
     -1.71215      6.00950      7.13550         0.009468      0.006689      0.003462
      3.40255      1.22434      3.46829         0.000822      0.008693      0.010869
      3.71610      0.90524      6.58442         0.006216      0.001727     -0.003948
      4.56188      3.38558      6.99350         0.009703     -0.000014      0.001275
     -4.59924     -1.83846      8.14078         0.002408      0.008732      0.002748
     -1.85649     -0.27136      8.19690         0.007872     -0.000971      0.002086
     -1.85494     -0.32268     11.36013         0.005206     -0.006727     -0.002177
     -0.65491      5.03229      6.36705         0.001681      0.005176     -0.003728
     -0.61736      1.97714      6.46719         0.003117      0.007043     -0.003187
     -0.57500      1.97891      3.35440         0.006094      0.005165      0.003252
      0.73201     -1.93820      8.22855         0.001737      0.005287      0.000987
      0.75788     -1.94367     11.44518         0.004514      0.002058      0.003346
      0.92014     -4.99085      8.31261         0.007351      0.005953     -0.003146
      2.12265      0.27063      3.35527         0.008197      0.005505      0.009440
      4.95927      1.88170      6.45976         0.014178      0.001221     -0.005955
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22010914 eV

  ML energy  without entropy=     -320.22010914  ML energy(sigma->0) =     -320.22010914

      MLFF:  cpu time      0.0101: real time      0.0162
     LOOP+:  cpu time      0.0101: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.35813463 E(eV): -.32022011E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      755  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.17945   -13.52698   -12.43708     1.33288    -0.68343     0.19155
  in kB     -26.24462   -26.93666   -24.76632     2.65421    -1.36093     0.38143
  external pressure =      -25.98 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.98 kB
  Total+kin.   -26.244     -26.937     -24.766       2.654      -1.361       0.382
  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)
 -----------------------------------------------------------------------------------
      2.14277      0.27172      6.57152         0.005364      0.010646     -0.002812
     -4.13590      2.44367      9.33065        -0.095851     -0.041695     -0.071569
      1.32780     -1.87208      4.83865        -0.036728      0.010955     -0.000791
      0.30740     -1.74741      5.22407        -0.009160      0.008541     -0.002190
      1.30937     -2.26148      3.81915        -0.009984      0.001739      0.000024
      1.90976     -2.52787      5.49336        -0.014285     -0.000342      0.001380
     -1.06112      5.10902      4.80511        -0.005665      0.006393     -0.000585
     -4.19895     -3.37937      7.78278         0.003240      0.004365      0.005094
     -3.33205     -0.86539      7.87730        -0.000280      0.008295      0.004949
     -1.70229      0.08010      9.78777         0.009398     -0.001379      0.000209
     -1.72948      1.32935      2.43164         0.008584      0.000775     -0.003787
     -1.68183      1.09517      7.33956         0.009858      0.000998      0.004886
     -1.07614      1.92466      4.89670        -0.004747      0.000212     -0.000490
     -0.78608      3.53284      6.97049        -0.005893      0.003103     -0.002715
     -0.73733     -1.36875      7.75795        -0.002390     -0.006700     -0.003439
     -0.52439     -1.06091     11.93000         0.002683     -0.000587      0.006096
     -4.73030      1.57862      9.78465         0.033539     -0.079532      0.069190
      0.77761     -3.49114      7.71641         0.015958      0.004348     -0.002877
      0.85688      5.55286      6.63851         0.006198     -0.009385     -0.008657
      0.77602      1.10213      3.14581         0.003826      0.003071      0.007819
      0.85718     -1.86039      9.83882        -0.006681     -0.000574      0.001246
      0.88640      1.45087      6.62688         0.006193      0.011659     -0.009865
      1.52655     -4.92620      9.81027         0.009206      0.001703     -0.002938
      1.92304     -1.10309      7.56893        -0.003292      0.013477      0.006435
      1.99499     -0.54533      4.84632        -0.004703     -0.006854      0.001020
     -2.09809      1.03020     12.22721        -0.007445     -0.002856     -0.006386
     -5.84234     -1.32750      7.22520         0.004870      0.004305     -0.004598
     -1.71208      6.00955      7.13552         0.009440      0.006635      0.003477
      3.40255      1.22441      3.46837         0.000806      0.008620      0.010906
      3.71614      0.90525      6.58440         0.006200      0.001708     -0.003961
      4.56195      3.38558      6.99351         0.009659     -0.000004      0.001268
     -4.59923     -1.83842      8.14080         0.002404      0.008727      0.002749
     -1.85646     -0.27137      8.19691         0.007845     -0.000942      0.002091
     -1.85492     -0.32271     11.36012         0.005180     -0.006690     -0.002165
     -0.65490      5.03232      6.36704         0.001688      0.005158     -0.003719
     -0.61734      1.97717      6.46718         0.003136      0.007005     -0.003199
     -0.57497      1.97893      3.35442         0.006086      0.005151      0.003213
      0.73202     -1.93818      8.22856         0.001720      0.005270      0.000996
      0.75790     -1.94366     11.44519         0.004507      0.002074      0.003339
      0.92017     -4.99083      8.31260         0.007271      0.005925     -0.003115
      2.12268      0.27066      3.35531         0.008127      0.005443      0.009426
      4.95933      1.88171      6.45973         0.014117      0.001236     -0.005955
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22042014 eV

  ML energy  without entropy=     -320.22042014  ML energy(sigma->0) =     -320.22042014

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.35996692 E(eV): -.32022042E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      756  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.18388   -13.53467   -12.43826     1.33034    -0.68274     0.19242
  in kB     -26.25344   -26.95198   -24.76866     2.64915    -1.35955     0.38317
  external pressure =      -25.99 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -25.99 kB
  Total+kin.   -26.253     -26.952     -24.768       2.649      -1.360       0.383
  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)
 -----------------------------------------------------------------------------------
      2.14279      0.27176      6.57151         0.005345      0.010587     -0.002828
     -4.13686      2.44326      9.32994        -0.095502     -0.041740     -0.071443
      1.32743     -1.87197      4.83864        -0.036721      0.010922     -0.000782
      0.30703     -1.74707      5.22399        -0.009161      0.008527     -0.002197
      1.30898     -2.26141      3.81915        -0.009971      0.001724      0.000029
      1.90919     -2.52788      5.49342        -0.014281     -0.000335      0.001392
     -1.06116      5.10907      4.80511        -0.005650      0.006404     -0.000581
     -4.19893     -3.37934      7.78282         0.003233      0.004363      0.005097
     -3.33205     -0.86533      7.87734        -0.000273      0.008274      0.004925
     -1.70222      0.08009      9.78777         0.009352     -0.001350      0.000213
     -1.72941      1.32936      2.43161         0.008552      0.000792     -0.003789
     -1.68176      1.09517      7.33960         0.009840      0.000999      0.004866
     -1.07617      1.92467      4.89670        -0.004708      0.000168     -0.000502
     -0.78613      3.53286      6.97047        -0.005877      0.003084     -0.002738
     -0.73735     -1.36880      7.75792        -0.002382     -0.006661     -0.003405
     -0.52437     -1.06091     11.93005         0.002682     -0.000562      0.006065
     -4.73006      1.57802      9.78517         0.033791     -0.079132      0.069087
      0.77773     -3.49111      7.71639         0.015846      0.004330     -0.002855
      0.85693      5.55279      6.63844         0.006190     -0.009370     -0.008637
      0.77605      1.10215      3.14587         0.003821      0.003073      0.007733
      0.85713     -1.86040      9.83883        -0.006632     -0.000568      0.001245
      0.88645      1.45096      6.62680         0.006193      0.011632     -0.009825
      1.52662     -4.92619      9.81025         0.009178      0.001726     -0.002932
      1.92301     -1.10299      7.56898        -0.003290      0.013417      0.006398
      1.99496     -0.54538      4.84633        -0.004789     -0.006860      0.001014
     -2.09815      1.03018     12.22716        -0.007452     -0.002848     -0.006354
     -5.84230     -1.32747      7.22516         0.004855      0.004311     -0.004574
     -1.71201      6.00960      7.13555         0.009413      0.006581      0.003492
      3.40256      1.22447      3.46845         0.000791      0.008547      0.010943
      3.71619      0.90527      6.58437         0.006184      0.001688     -0.003974
      4.56202      3.38558      6.99352         0.009616      0.000006      0.001262
     -4.59922     -1.83839      8.14081         0.002400      0.008723      0.002750
     -1.85643     -0.27137      8.19692         0.007819     -0.000912      0.002097
     -1.85490     -0.32274     11.36011         0.005154     -0.006653     -0.002152
     -0.65489      5.03234      6.36702         0.001695      0.005140     -0.003709
     -0.61733      1.97720      6.46716         0.003154      0.006967     -0.003210
     -0.57495      1.97895      3.35443         0.006079      0.005137      0.003173
      0.73202     -1.93816      8.22856         0.001702      0.005253      0.001004
      0.75791     -1.94365     11.44521         0.004500      0.002090      0.003332
      0.92021     -4.99080      8.31258         0.007192      0.005896     -0.003084
      2.12272      0.27068      3.35535         0.008057      0.005382      0.009411
      4.95939      1.88171      6.45971         0.014056      0.001251     -0.005955
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22073020 eV

  ML energy  without entropy=     -320.22073020  ML energy(sigma->0) =     -320.22073020

      MLFF:  cpu time      0.0100: real time      0.0204
     LOOP+:  cpu time      0.0100: real time      0.0204

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.36179853 E(eV): -.32022073E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      757  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.18832   -13.54235   -12.43942     1.32779    -0.68204     0.19329
  in kB     -26.26227   -26.96727   -24.77097     2.64407    -1.35817     0.38491
  external pressure =      -26.00 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.00 kB
  Total+kin.   -26.262     -26.967     -24.771       2.644      -1.358       0.385
  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)
 -----------------------------------------------------------------------------------
      2.14282      0.27181      6.57150         0.005326      0.010529     -0.002843
     -4.13782      2.44284      9.32922        -0.095151     -0.041784     -0.071315
      1.32707     -1.87186      4.83863        -0.036715      0.010889     -0.000773
      0.30667     -1.74673      5.22390        -0.009162      0.008513     -0.002203
      1.30858     -2.26134      3.81915        -0.009957      0.001708      0.000033
      1.90862     -2.52789      5.49347        -0.014276     -0.000329      0.001404
     -1.06121      5.10912      4.80511        -0.005635      0.006415     -0.000578
     -4.19890     -3.37931      7.78286         0.003225      0.004361      0.005099
     -3.33205     -0.86526      7.87737        -0.000266      0.008252      0.004902
     -1.70215      0.08008      9.78778         0.009305     -0.001322      0.000218
     -1.72935      1.32936      2.43158         0.008521      0.000810     -0.003791
     -1.68169      1.09518      7.33963         0.009821      0.001000      0.004845
     -1.07621      1.92467      4.89669        -0.004668      0.000124     -0.000513
     -0.78617      3.53288      6.97045        -0.005862      0.003066     -0.002760
     -0.73736     -1.36885      7.75789        -0.002374     -0.006623     -0.003370
     -0.52435     -1.06092     11.93010         0.002681     -0.000538      0.006035
     -4.72981      1.57743      9.78569         0.034040     -0.078730      0.068981
      0.77785     -3.49107      7.71636         0.015734      0.004311     -0.002833
      0.85698      5.55272      6.63838         0.006181     -0.009354     -0.008617
      0.77608      1.10217      3.14593         0.003817      0.003075      0.007646
      0.85708     -1.86040      9.83884        -0.006583     -0.000563      0.001245
      0.88650      1.45105      6.62673         0.006194      0.011605     -0.009786
      1.52669     -4.92618      9.81023         0.009150      0.001749     -0.002926
      1.92299     -1.10289      7.56903        -0.003288      0.013356      0.006360
      1.99492     -0.54543      4.84634        -0.004875     -0.006867      0.001008
     -2.09820      1.03016     12.22712        -0.007458     -0.002841     -0.006322
     -5.84227     -1.32744      7.22513         0.004841      0.004316     -0.004551
     -1.71194      6.00965      7.13557         0.009386      0.006527      0.003507
      3.40257      1.22454      3.46853         0.000776      0.008474      0.010980
      3.71624      0.90528      6.58434         0.006168      0.001669     -0.003988
      4.56210      3.38558      6.99353         0.009572      0.000017      0.001255
     -4.59921     -1.83835      8.14082         0.002395      0.008717      0.002750
     -1.85639     -0.27138      8.19693         0.007792     -0.000884      0.002103
     -1.85488     -0.32277     11.36010         0.005128     -0.006616     -0.002140
     -0.65489      5.03236      6.36700         0.001701      0.005122     -0.003700
     -0.61732      1.97723      6.46715         0.003172      0.006929     -0.003222
     -0.57492      1.97898      3.35444         0.006071      0.005122      0.003134
      0.73203     -1.93813      8.22856         0.001685      0.005235      0.001013
      0.75793     -1.94364     11.44522         0.004494      0.002105      0.003326
      0.92024     -4.99078      8.31257         0.007113      0.005868     -0.003053
      2.12275      0.27070      3.35539         0.007987      0.005321      0.009397
      4.95945      1.88172      6.45968         0.013994      0.001266     -0.005954
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22103930 eV

  ML energy  without entropy=     -320.22103930  ML energy(sigma->0) =     -320.22103930

      MLFF:  cpu time      0.0100: real time      0.0156
     LOOP+:  cpu time      0.0100: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.36362946 E(eV): -.32022104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      758  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.19275   -13.55003   -12.44057     1.32523    -0.68135     0.19417
  in kB     -26.27110   -26.98256   -24.77326     2.63897    -1.35679     0.38665
  external pressure =      -26.01 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.01 kB
  Total+kin.   -26.271     -26.982     -24.773       2.639      -1.357       0.387
  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)
 -----------------------------------------------------------------------------------
      2.14284      0.27186      6.57148         0.005306      0.010471     -0.002858
     -4.13877      2.44243      9.32851        -0.094800     -0.041826     -0.071186
      1.32670     -1.87175      4.83862        -0.036708      0.010856     -0.000763
      0.30630     -1.74638      5.22381        -0.009163      0.008499     -0.002210
      1.30818     -2.26127      3.81915        -0.009944      0.001693      0.000037
      1.90805     -2.52791      5.49353        -0.014272     -0.000322      0.001416
     -1.06125      5.10917      4.80510        -0.005620      0.006425     -0.000574
     -4.19888     -3.37927      7.78290         0.003217      0.004359      0.005100
     -3.33206     -0.86520      7.87741        -0.000259      0.008230      0.004879
     -1.70208      0.08007      9.78778         0.009259     -0.001294      0.000222
     -1.72928      1.32937      2.43155         0.008489      0.000827     -0.003792
     -1.68161      1.09519      7.33967         0.009802      0.001001      0.004825
     -1.07625      1.92467      4.89669        -0.004628      0.000080     -0.000525
     -0.78621      3.53291      6.97043        -0.005846      0.003047     -0.002782
     -0.73738     -1.36890      7.75787        -0.002366     -0.006585     -0.003336
     -0.52433     -1.06092     11.93014         0.002679     -0.000513      0.006004
     -4.72956      1.57683      9.78621         0.034285     -0.078327      0.068872
      0.77797     -3.49104      7.71634         0.015622      0.004292     -0.002811
      0.85702      5.55265      6.63831         0.006173     -0.009338     -0.008598
      0.77611      1.10219      3.14599         0.003812      0.003077      0.007560
      0.85703     -1.86041      9.83885        -0.006533     -0.000557      0.001245
      0.88654      1.45114      6.62666         0.006194      0.011578     -0.009747
      1.52676     -4.92617      9.81021         0.009122      0.001771     -0.002920
      1.92296     -1.10279      7.56908        -0.003286      0.013295      0.006322
      1.99489     -0.54548      4.84635        -0.004960     -0.006873      0.001001
     -2.09826      1.03014     12.22707        -0.007464     -0.002834     -0.006290
     -5.84223     -1.32741      7.22509         0.004827      0.004322     -0.004528
     -1.71187      6.00970      7.13560         0.009359      0.006472      0.003522
      3.40257      1.22460      3.46861         0.000761      0.008401      0.011016
      3.71628      0.90529      6.58431         0.006152      0.001650     -0.004001
      4.56217      3.38558      6.99354         0.009528      0.000027      0.001248
     -4.59920     -1.83831      8.14083         0.002391      0.008712      0.002750
     -1.85636     -0.27138      8.19693         0.007765     -0.000855      0.002108
     -1.85485     -0.32280     11.36009         0.005103     -0.006579     -0.002128
     -0.65488      5.03238      6.36699         0.001708      0.005104     -0.003690
     -0.61730      1.97726      6.46714         0.003190      0.006891     -0.003233
     -0.57490      1.97900      3.35446         0.006064      0.005108      0.003094
      0.73204     -1.93811      8.22857         0.001668      0.005218      0.001022
      0.75795     -1.94363     11.44524         0.004487      0.002121      0.003319
      0.92027     -4.99075      8.31256         0.007034      0.005839     -0.003022
      2.12279      0.27073      3.35543         0.007918      0.005260      0.009383
      4.95951      1.88172      6.45966         0.013933      0.001281     -0.005953
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22134745 eV

  ML energy  without entropy=     -320.22134745  ML energy(sigma->0) =     -320.22134745

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.36545970 E(eV): -.32022135E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      759  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.19718   -13.55770   -12.44170     1.32265    -0.68065     0.19504
  in kB     -26.27992   -26.99784   -24.77552     2.63383    -1.35540     0.38840
  external pressure =      -26.02 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.02 kB
  Total+kin.   -26.280     -26.998     -24.775       2.634      -1.355       0.389
  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)
 -----------------------------------------------------------------------------------
      2.14287      0.27191      6.57147         0.005287      0.010412     -0.002873
     -4.13973      2.44201      9.32780        -0.094449     -0.041867     -0.071055
      1.32634     -1.87164      4.83862        -0.036701      0.010824     -0.000754
      0.30594     -1.74604      5.22373        -0.009164      0.008485     -0.002216
      1.30778     -2.26121      3.81915        -0.009930      0.001677      0.000041
      1.90748     -2.52792      5.49358        -0.014267     -0.000316      0.001428
     -1.06129      5.10922      4.80510        -0.005604      0.006434     -0.000571
     -4.19885     -3.37924      7.78293         0.003209      0.004356      0.005102
     -3.33206     -0.86514      7.87745        -0.000252      0.008209      0.004856
     -1.70201      0.08006      9.78778         0.009213     -0.001266      0.000227
     -1.72922      1.32937      2.43152         0.008458      0.000843     -0.003793
     -1.68154      1.09520      7.33971         0.009783      0.001002      0.004804
     -1.07628      1.92467      4.89668        -0.004589      0.000036     -0.000536
     -0.78626      3.53293      6.97041        -0.005830      0.003028     -0.002804
     -0.73740     -1.36895      7.75784        -0.002359     -0.006547     -0.003301
     -0.52431     -1.06092     11.93019         0.002678     -0.000489      0.005974
     -4.72930      1.57624      9.78673         0.034527     -0.077923      0.068760
      0.77809     -3.49101      7.71632         0.015511      0.004273     -0.002789
      0.85707      5.55258      6.63825         0.006164     -0.009322     -0.008578
      0.77614      1.10222      3.14605         0.003807      0.003078      0.007474
      0.85698     -1.86041      9.83886        -0.006484     -0.000551      0.001244
      0.88659      1.45122      6.62658         0.006194      0.011551     -0.009708
      1.52683     -4.92615      9.81018         0.009094      0.001793     -0.002914
      1.92294     -1.10269      7.56913        -0.003283      0.013235      0.006285
      1.99485     -0.54553      4.84636        -0.005045     -0.006879      0.000995
     -2.09832      1.03012     12.22702        -0.007470     -0.002827     -0.006258
     -5.84220     -1.32738      7.22506         0.004812      0.004327     -0.004505
     -1.71179      6.00975      7.13562         0.009332      0.006418      0.003536
      3.40258      1.22467      3.46870         0.000747      0.008329      0.011052
      3.71633      0.90530      6.58428         0.006136      0.001630     -0.004014
      4.56224      3.38558      6.99355         0.009485      0.000038      0.001241
     -4.59919     -1.83827      8.14084         0.002387      0.008706      0.002751
     -1.85633     -0.27138      8.19694         0.007739     -0.000827      0.002114
     -1.85483     -0.32283     11.36008         0.005077     -0.006542     -0.002116
     -0.65487      5.03240      6.36697         0.001714      0.005086     -0.003681
     -0.61729      1.97729      6.46712         0.003208      0.006852     -0.003244
     -0.57487      1.97902      3.35447         0.006056      0.005093      0.003055
      0.73205     -1.93809      8.22857         0.001651      0.005201      0.001031
      0.75797     -1.94362     11.44525         0.004480      0.002136      0.003312
      0.92030     -4.99073      8.31254         0.006956      0.005810     -0.002991
      2.12282      0.27075      3.35547         0.007849      0.005199      0.009368
      4.95957      1.88173      6.45963         0.013872      0.001296     -0.005952
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22165463 eV

  ML energy  without entropy=     -320.22165463  ML energy(sigma->0) =     -320.22165463

      MLFF:  cpu time      0.0101: real time      0.0205
     LOOP+:  cpu time      0.0101: real time      0.0205

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.36728926 E(eV): -.32022165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      760  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.20161   -13.56537   -12.44283     1.32006    -0.67995     0.19592
  in kB     -26.28875   -27.01310   -24.77776     2.62868    -1.35400     0.39015
  external pressure =      -26.03 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.03 kB
  Total+kin.   -26.288     -27.013     -24.778       2.629      -1.354       0.390
  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)
 -----------------------------------------------------------------------------------
      2.14289      0.27195      6.57146         0.005268      0.010354     -0.002888
     -4.14068      2.44159      9.32708        -0.094096     -0.041907     -0.070923
      1.32597     -1.87153      4.83861        -0.036694      0.010791     -0.000745
      0.30557     -1.74570      5.22364        -0.009164      0.008471     -0.002221
      1.30738     -2.26114      3.81915        -0.009917      0.001662      0.000045
      1.90691     -2.52793      5.49364        -0.014263     -0.000310      0.001439
     -1.06133      5.10926      4.80509        -0.005589      0.006444     -0.000567
     -4.19883     -3.37921      7.78297         0.003201      0.004354      0.005103
     -3.33206     -0.86508      7.87748        -0.000245      0.008187      0.004834
     -1.70194      0.08005      9.78778         0.009166     -0.001238      0.000232
     -1.72915      1.32938      2.43150         0.008426      0.000860     -0.003794
     -1.68146      1.09520      7.33974         0.009764      0.001002      0.004783
     -1.07632      1.92467      4.89668        -0.004549     -0.000007     -0.000548
     -0.78630      3.53295      6.97039        -0.005815      0.003009     -0.002826
     -0.73742     -1.36900      7.75782        -0.002351     -0.006510     -0.003267
     -0.52429     -1.06093     11.93023         0.002677     -0.000465      0.005944
     -4.72905      1.57564      9.78724         0.034765     -0.077519      0.068646
      0.77821     -3.49098      7.71630         0.015399      0.004254     -0.002767
      0.85712      5.55251      6.63818         0.006156     -0.009306     -0.008558
      0.77617      1.10224      3.14611         0.003803      0.003080      0.007388
      0.85693     -1.86041      9.83886        -0.006435     -0.000545      0.001244
      0.88664      1.45131      6.62651         0.006195      0.011524     -0.009668
      1.52690     -4.92614      9.81016         0.009066      0.001815     -0.002907
      1.92291     -1.10259      7.56917        -0.003280      0.013174      0.006248
      1.99482     -0.54559      4.84636        -0.005129     -0.006885      0.000989
     -2.09837      1.03010     12.22697        -0.007476     -0.002820     -0.006226
     -5.84216     -1.32734      7.22502         0.004798      0.004332     -0.004481
     -1.71172      6.00980      7.13565         0.009304      0.006364      0.003551
      3.40258      1.22473      3.46878         0.000732      0.008256      0.011088
      3.71638      0.90532      6.58425         0.006119      0.001611     -0.004026
      4.56231      3.38558      6.99356         0.009441      0.000048      0.001235
     -4.59918     -1.83824      8.14085         0.002383      0.008700      0.002751
     -1.85629     -0.27139      8.19695         0.007712     -0.000799      0.002119
     -1.85481     -0.32285     11.36007         0.005052     -0.006505     -0.002103
     -0.65486      5.03243      6.36696         0.001721      0.005067     -0.003671
     -0.61728      1.97732      6.46711         0.003226      0.006814     -0.003255
     -0.57484      1.97904      3.35449         0.006049      0.005078      0.003015
      0.73205     -1.93807      8.22858         0.001635      0.005184      0.001040
      0.75799     -1.94361     11.44526         0.004473      0.002152      0.003305
      0.92033     -4.99070      8.31253         0.006878      0.005782     -0.002959
      2.12286      0.27077      3.35551         0.007780      0.005138      0.009354
      4.95963      1.88173      6.45960         0.013811      0.001311     -0.005951
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22196085 eV

  ML energy  without entropy=     -320.22196085  ML energy(sigma->0) =     -320.22196085

      MLFF:  cpu time      0.0100: real time      0.0189
     LOOP+:  cpu time      0.0100: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.36911813 E(eV): -.32022196E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      761  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.20607   -13.57303   -12.44395     1.31747    -0.67923     0.19679
  in kB     -26.29762   -27.02837   -24.77999     2.62352    -1.35257     0.39187
  external pressure =      -26.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.04 kB
  Total+kin.   -26.297     -27.028     -24.780       2.624      -1.353       0.392
  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)
 -----------------------------------------------------------------------------------
      2.14291      0.27200      6.57145         0.005249      0.010296     -0.002902
     -4.14163      2.44117      9.32637        -0.093742     -0.041945     -0.070790
      1.32560     -1.87143      4.83860        -0.036687      0.010759     -0.000735
      0.30520     -1.74536      5.22355        -0.009164      0.008457     -0.002227
      1.30698     -2.26107      3.81915        -0.009905      0.001647      0.000050
      1.90634     -2.52795      5.49369        -0.014261     -0.000302      0.001448
     -1.06138      5.10931      4.80509        -0.005573      0.006452     -0.000564
     -4.19881     -3.37918      7.78301         0.003193      0.004351      0.005103
     -3.33206     -0.86502      7.87752        -0.000238      0.008164      0.004811
     -1.70187      0.08004      9.78778         0.009121     -0.001211      0.000236
     -1.72909      1.32939      2.43147         0.008394      0.000876     -0.003795
     -1.68139      1.09521      7.33978         0.009744      0.001002      0.004763
     -1.07635      1.92467      4.89668        -0.004509     -0.000050     -0.000559
     -0.78635      3.53297      6.97037        -0.005799      0.002990     -0.002847
     -0.73744     -1.36905      7.75779        -0.002343     -0.006472     -0.003233
     -0.52427     -1.06093     11.93028         0.002675     -0.000441      0.005914
     -4.72879      1.57505      9.78776         0.035000     -0.077114      0.068528
      0.77833     -3.49094      7.71628         0.015288      0.004235     -0.002744
      0.85716      5.55244      6.63812         0.006147     -0.009290     -0.008538
      0.77619      1.10226      3.14616         0.003798      0.003081      0.007302
      0.85688     -1.86042      9.83887        -0.006386     -0.000539      0.001244
      0.88668      1.45140      6.62644         0.006195      0.011497     -0.009629
      1.52697     -4.92613      9.81014         0.009039      0.001837     -0.002901
      1.92289     -1.10249      7.56922        -0.003277      0.013114      0.006211
      1.99478     -0.54564      4.84637        -0.005213     -0.006891      0.000983
     -2.09843      1.03008     12.22692        -0.007481     -0.002813     -0.006194
     -5.84212     -1.32731      7.22499         0.004783      0.004337     -0.004458
     -1.71165      6.00985      7.13568         0.009277      0.006310      0.003565
      3.40259      1.22479      3.46886         0.000718      0.008183      0.011124
      3.71642      0.90533      6.58422         0.006107      0.001590     -0.004037
      4.56238      3.38558      6.99357         0.009398      0.000058      0.001228
     -4.59917     -1.83820      8.14087         0.002379      0.008693      0.002750
     -1.85626     -0.27139      8.19696         0.007686     -0.000771      0.002124
     -1.85479     -0.32288     11.36006         0.005027     -0.006469     -0.002091
     -0.65486      5.03245      6.36694         0.001727      0.005049     -0.003661
     -0.61726      1.97735      6.46710         0.003244      0.006776     -0.003266
     -0.57482      1.97906      3.35450         0.006041      0.005063      0.002976
      0.73206     -1.93804      8.22858         0.001619      0.005166      0.001049
      0.75801     -1.94361     11.44528         0.004466      0.002167      0.003299
      0.92036     -4.99068      8.31252         0.006801      0.005753     -0.002928
      2.12289      0.27079      3.35555         0.007711      0.005077      0.009339
      4.95969      1.88174      6.45958         0.013750      0.001325     -0.005949
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22226610 eV

  ML energy  without entropy=     -320.22226610  ML energy(sigma->0) =     -320.22226610

      MLFF:  cpu time      0.0105: real time      0.0128
     LOOP+:  cpu time      0.0105: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.37094631 E(eV): -.32022227E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      762  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.21050   -13.58068   -12.44504     1.31486    -0.67852     0.19767
  in kB     -26.30645   -27.04360   -24.78217     2.61832    -1.35116     0.39363
  external pressure =      -26.04 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.04 kB
  Total+kin.   -26.306     -27.043     -24.782       2.618      -1.351       0.394
  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)
 -----------------------------------------------------------------------------------
      2.14294      0.27205      6.57143         0.005229      0.010238     -0.002916
     -4.14258      2.44075      9.32566        -0.093387     -0.041982     -0.070656
      1.32523     -1.87132      4.83859        -0.036680      0.010728     -0.000727
      0.30483     -1.74502      5.22346        -0.009165      0.008443     -0.002232
      1.30658     -2.26100      3.81915        -0.009892      0.001633      0.000054
      1.90576     -2.52796      5.49375        -0.014255     -0.000296      0.001460
     -1.06142      5.10936      4.80508        -0.005558      0.006461     -0.000560
     -4.19878     -3.37914      7.78305         0.003185      0.004349      0.005104
     -3.33206     -0.86495      7.87756        -0.000231      0.008142      0.004788
     -1.70180      0.08003      9.78778         0.009075     -0.001184      0.000241
     -1.72903      1.32939      2.43144         0.008362      0.000893     -0.003795
     -1.68132      1.09522      7.33981         0.009725      0.001002      0.004742
     -1.07639      1.92467      4.89667        -0.004468     -0.000093     -0.000571
     -0.78639      3.53300      6.97035        -0.005783      0.002971     -0.002868
     -0.73745     -1.36910      7.75777        -0.002335     -0.006435     -0.003199
     -0.52425     -1.06094     11.93032         0.002674     -0.000418      0.005885
     -4.72853      1.57447      9.78828         0.035232     -0.076707      0.068408
      0.77844     -3.49091      7.71626         0.015178      0.004216     -0.002722
      0.85721      5.55237      6.63805         0.006138     -0.009274     -0.008518
      0.77622      1.10229      3.14622         0.003794      0.003083      0.007216
      0.85683     -1.86042      9.83888        -0.006337     -0.000533      0.001243
      0.88673      1.45149      6.62636         0.006195      0.011470     -0.009590
      1.52704     -4.92611      9.81012         0.009011      0.001859     -0.002894
      1.92286     -1.10239      7.56927        -0.003274      0.013053      0.006174
      1.99474     -0.54569      4.84638        -0.005296     -0.006897      0.000977
     -2.09848      1.03005     12.22688        -0.007486     -0.002807     -0.006161
     -5.84209     -1.32728      7.22496         0.004769      0.004342     -0.004435
     -1.71158      6.00989      7.13570         0.009250      0.006256      0.003580
      3.40260      1.22486      3.46894         0.000704      0.008111      0.011159
      3.71647      0.90534      6.58419         0.006090      0.001571     -0.004049
      4.56246      3.38558      6.99358         0.009355      0.000068      0.001221
     -4.59916     -1.83816      8.14088         0.002374      0.008686      0.002750
     -1.85623     -0.27140      8.19697         0.007659     -0.000743      0.002130
     -1.85477     -0.32291     11.36006         0.005001     -0.006432     -0.002078
     -0.65485      5.03247      6.36692         0.001734      0.005030     -0.003651
     -0.61725      1.97738      6.46708         0.003262      0.006738     -0.003276
     -0.57479      1.97909      3.35451         0.006034      0.005048      0.002937
      0.73207     -1.93802      8.22859         0.001602      0.005149      0.001058
      0.75803     -1.94360     11.44529         0.004460      0.002182      0.003292
      0.92039     -4.99065      8.31250         0.006724      0.005724     -0.002896
      2.12292      0.27082      3.35559         0.007643      0.005017      0.009325
      4.95975      1.88174      6.45955         0.013689      0.001340     -0.005947
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22257038 eV

  ML energy  without entropy=     -320.22257038  ML energy(sigma->0) =     -320.22257038

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.37277379 E(eV): -.32022257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      763  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.21493   -13.58833   -12.44613     1.31223    -0.67781     0.19855
  in kB     -26.31527   -27.05883   -24.78433     2.61308    -1.34975     0.39539
  external pressure =      -26.05 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.05 kB
  Total+kin.   -26.315     -27.059     -24.784       2.613      -1.350       0.396
  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)
 -----------------------------------------------------------------------------------
      2.14296      0.27209      6.57142         0.005210      0.010180     -0.002930
     -4.14353      2.44033      9.32494        -0.093031     -0.042018     -0.070520
      1.32486     -1.87121      4.83859        -0.036674      0.010697     -0.000719
      0.30446     -1.74468      5.22337        -0.009165      0.008429     -0.002237
      1.30618     -2.26093      3.81915        -0.009880      0.001618      0.000057
      1.90519     -2.52797      5.49381        -0.014249     -0.000292      0.001472
     -1.06146      5.10941      4.80508        -0.005542      0.006469     -0.000557
     -4.19876     -3.37911      7.78309         0.003177      0.004346      0.005103
     -3.33207     -0.86489      7.87759        -0.000224      0.008120      0.004765
     -1.70173      0.08002      9.78779         0.009029     -0.001157      0.000245
     -1.72896      1.32940      2.43141         0.008331      0.000909     -0.003795
     -1.68124      1.09523      7.33985         0.009706      0.001002      0.004721
     -1.07642      1.92467      4.89667        -0.004428     -0.000135     -0.000582
     -0.78643      3.53302      6.97033        -0.005768      0.002951     -0.002889
     -0.73747     -1.36915      7.75774        -0.002327     -0.006398     -0.003165
     -0.52423     -1.06094     11.93037         0.002672     -0.000394      0.005855
     -4.72827      1.57388      9.78880         0.035460     -0.076300      0.068286
      0.77856     -3.49088      7.71624         0.015067      0.004197     -0.002700
      0.85726      5.55230      6.63799         0.006129     -0.009257     -0.008498
      0.77625      1.10231      3.14627         0.003790      0.003084      0.007131
      0.85679     -1.86043      9.83889        -0.006288     -0.000526      0.001243
      0.88678      1.45157      6.62629         0.006195      0.011442     -0.009550
      1.52710     -4.92610      9.81010         0.008984      0.001881     -0.002887
      1.92284     -1.10229      7.56932        -0.003271      0.012993      0.006137
      1.99470     -0.54574      4.84639        -0.005379     -0.006903      0.000971
     -2.09854      1.03003     12.22683        -0.007491     -0.002800     -0.006129
     -5.84205     -1.32725      7.22492         0.004754      0.004346     -0.004411
     -1.71151      6.00994      7.13573         0.009223      0.006202      0.003594
      3.40260      1.22492      3.46903         0.000690      0.008038      0.011195
      3.71652      0.90535      6.58416         0.006073      0.001552     -0.004062
      4.56253      3.38558      6.99359         0.009312      0.000079      0.001215
     -4.59915     -1.83812      8.14089         0.002370      0.008679      0.002750
     -1.85619     -0.27140      8.19698         0.007633     -0.000716      0.002135
     -1.85474     -0.32294     11.36005         0.004976     -0.006396     -0.002066
     -0.65484      5.03249      6.36691         0.001740      0.005010     -0.003642
     -0.61723      1.97741      6.46707         0.003279      0.006699     -0.003287
     -0.57477      1.97911      3.35452         0.006027      0.005033      0.002897
      0.73207     -1.93800      8.22859         0.001586      0.005132      0.001067
      0.75805     -1.94359     11.44531         0.004453      0.002198      0.003285
      0.92042     -4.99063      8.31249         0.006647      0.005695     -0.002864
      2.12296      0.27084      3.35563         0.007574      0.004956      0.009310
      4.95981      1.88175      6.45953         0.013629      0.001354     -0.005945
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22287368 eV

  ML energy  without entropy=     -320.22287368  ML energy(sigma->0) =     -320.22287368

      MLFF:  cpu time      0.0100: real time      0.0233
     LOOP+:  cpu time      0.0100: real time      0.0233

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.37460058 E(eV): -.32022287E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      764  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.21936   -13.59597   -12.44720     1.30959    -0.67710     0.19944
  in kB     -26.32410   -27.07404   -24.78647     2.60783    -1.34832     0.39715
  external pressure =      -26.06 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.06 kB
  Total+kin.   -26.324     -27.074     -24.786       2.608      -1.348       0.397
  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)
 -----------------------------------------------------------------------------------
      2.14298      0.27214      6.57141         0.005191      0.010122     -0.002944
     -4.14447      2.43991      9.32423        -0.092674     -0.042052     -0.070382
      1.32449     -1.87110      4.83858        -0.036667      0.010666     -0.000711
      0.30410     -1.74434      5.22328        -0.009165      0.008416     -0.002242
      1.30578     -2.26087      3.81916        -0.009867      0.001604      0.000061
      1.90461     -2.52798      5.49387        -0.014243     -0.000286      0.001484
     -1.06150      5.10946      4.80508        -0.005526      0.006476     -0.000554
     -4.19873     -3.37908      7.78313         0.003169      0.004343      0.005103
     -3.33207     -0.86483      7.87763        -0.000217      0.008097      0.004743
     -1.70166      0.08001      9.78779         0.008984     -0.001130      0.000250
     -1.72890      1.32940      2.43138         0.008299      0.000925     -0.003795
     -1.68117      1.09523      7.33989         0.009686      0.001001      0.004700
     -1.07645      1.92467      4.89666        -0.004388     -0.000178     -0.000593
     -0.78648      3.53304      6.97030        -0.005752      0.002932     -0.002910
     -0.73749     -1.36920      7.75772        -0.002319     -0.006361     -0.003132
     -0.52421     -1.06094     11.93041         0.002670     -0.000371      0.005825
     -4.72801      1.57330      9.78932         0.035685     -0.075892      0.068160
      0.77868     -3.49085      7.71622         0.014957      0.004177     -0.002677
      0.85730      5.55223      6.63793         0.006120     -0.009241     -0.008478
      0.77628      1.10233      3.14633         0.003785      0.003086      0.007045
      0.85674     -1.86043      9.83890        -0.006239     -0.000519      0.001243
      0.88682      1.45166      6.62622         0.006195      0.011414     -0.009511
      1.52717     -4.92609      9.81007         0.008956      0.001902     -0.002880
      1.92281     -1.10219      7.56936        -0.003268      0.012933      0.006100
      1.99466     -0.54579      4.84639        -0.005461     -0.006908      0.000965
     -2.09860      1.03001     12.22678        -0.007495     -0.002793     -0.006096
     -5.84201     -1.32721      7.22489         0.004739      0.004351     -0.004388
     -1.71144      6.00999      7.13576         0.009196      0.006148      0.003608
      3.40261      1.22498      3.46911         0.000676      0.007965      0.011230
      3.71656      0.90537      6.58413         0.006057      0.001534     -0.004074
      4.56260      3.38558      6.99360         0.009268      0.000089      0.001208
     -4.59914     -1.83809      8.14090         0.002366      0.008671      0.002749
     -1.85616     -0.27140      8.19699         0.007607     -0.000689      0.002140
     -1.85472     -0.32297     11.36004         0.004951     -0.006359     -0.002053
     -0.65483      5.03251      6.36689         0.001747      0.004991     -0.003632
     -0.61722      1.97744      6.46705         0.003297      0.006661     -0.003297
     -0.57474      1.97913      3.35454         0.006019      0.005018      0.002858
      0.73208     -1.93798      8.22860         0.001571      0.005115      0.001076
      0.75807     -1.94358     11.44532         0.004446      0.002213      0.003279
      0.92045     -4.99060      8.31248         0.006571      0.005666     -0.002832
      2.12299      0.27086      3.35567         0.007507      0.004896      0.009295
      4.95987      1.88176      6.45950         0.013568      0.001369     -0.005942
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22317600 eV

  ML energy  without entropy=     -320.22317600  ML energy(sigma->0) =     -320.22317600

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.37642667 E(eV): -.32022318E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      765  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.22380   -13.60360   -12.44826     1.30694    -0.67638     0.20032
  in kB     -26.33292   -27.08924   -24.78859     2.60255    -1.34689     0.39891
  external pressure =      -26.07 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.07 kB
  Total+kin.   -26.333     -27.089     -24.788       2.603      -1.347       0.399
  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)
 -----------------------------------------------------------------------------------
      2.14301      0.27219      6.57139         0.005172      0.010064     -0.002957
     -4.14542      2.43949      9.32352        -0.092317     -0.042084     -0.070244
      1.32412     -1.87099      4.83857        -0.036659      0.010635     -0.000701
      0.30372     -1.74400      5.22319        -0.009165      0.008402     -0.002247
      1.30538     -2.26080      3.81916        -0.009855      0.001589      0.000065
      1.90404     -2.52800      5.49393        -0.014237     -0.000280      0.001494
     -1.06154      5.10951      4.80507        -0.005510      0.006483     -0.000550
     -4.19871     -3.37904      7.78316         0.003161      0.004339      0.005102
     -3.33207     -0.86477      7.87767        -0.000210      0.008075      0.004720
     -1.70159      0.08000      9.78779         0.008939     -0.001104      0.000254
     -1.72884      1.32941      2.43135         0.008267      0.000940     -0.003795
     -1.68110      1.09524      7.33992         0.009667      0.001001      0.004678
     -1.07649      1.92467      4.89666        -0.004348     -0.000220     -0.000605
     -0.78652      3.53307      6.97028        -0.005736      0.002913     -0.002931
     -0.73751     -1.36925      7.75769        -0.002311     -0.006324     -0.003098
     -0.52419     -1.06095     11.93046         0.002668     -0.000348      0.005796
     -4.72774      1.57271      9.78984         0.035906     -0.075484      0.068032
      0.77879     -3.49082      7.71619         0.014847      0.004158     -0.002655
      0.85735      5.55216      6.63786         0.006111     -0.009224     -0.008457
      0.77631      1.10236      3.14638         0.003781      0.003087      0.006960
      0.85669     -1.86043      9.83891        -0.006190     -0.000513      0.001242
      0.88687      1.45175      6.62614         0.006194      0.011387     -0.009471
      1.52724     -4.92607      9.81005         0.008929      0.001924     -0.002873
      1.92279     -1.10209      7.56941        -0.003264      0.012873      0.006064
      1.99462     -0.54585      4.84640        -0.005543     -0.006913      0.000959
     -2.09865      1.02999     12.22674        -0.007499     -0.002786     -0.006064
     -5.84198     -1.32718      7.22486         0.004725      0.004355     -0.004365
     -1.71137      6.01004      7.13578         0.009169      0.006094      0.003622
      3.40261      1.22504      3.46920         0.000662      0.007893      0.011265
      3.71661      0.90538      6.58410         0.006040      0.001515     -0.004086
      4.56267      3.38558      6.99361         0.009225      0.000099      0.001202
     -4.59913     -1.83805      8.14091         0.002362      0.008663      0.002749
     -1.85613     -0.27141      8.19700         0.007581     -0.000662      0.002145
     -1.85470     -0.32299     11.36003         0.004926     -0.006323     -0.002040
     -0.65483      5.03253      6.36688         0.001753      0.004971     -0.003622
     -0.61721      1.97747      6.46704         0.003315      0.006623     -0.003307
     -0.57471      1.97915      3.35455         0.006012      0.005003      0.002819
      0.73209     -1.93795      8.22860         0.001555      0.005097      0.001085
      0.75809     -1.94357     11.44534         0.004439      0.002228      0.003272
      0.92048     -4.99058      8.31247         0.006495      0.005637     -0.002800
      2.12302      0.27088      3.35571         0.007439      0.004835      0.009281
      4.95993      1.88176      6.45948         0.013507      0.001383     -0.005939
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22347734 eV

  ML energy  without entropy=     -320.22347734  ML energy(sigma->0) =     -320.22347734

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.37825204 E(eV): -.32022348E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      766  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.22823   -13.61123   -12.44931     1.30428    -0.67565     0.20121
  in kB     -26.34175   -27.10442   -24.79068     2.59725    -1.34545     0.40067
  external pressure =      -26.08 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.08 kB
  Total+kin.   -26.341     -27.104     -24.791       2.597      -1.345       0.401
  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)
 -----------------------------------------------------------------------------------
      2.14303      0.27223      6.57138         0.005153      0.010006     -0.002971
     -4.14636      2.43906      9.32280        -0.091958     -0.042116     -0.070103
      1.32375     -1.87088      4.83856        -0.036651      0.010603     -0.000692
      0.30335     -1.74366      5.22310        -0.009165      0.008389     -0.002251
      1.30498     -2.26074      3.81916        -0.009844      0.001575      0.000069
      1.90346     -2.52801      5.49399        -0.014232     -0.000274      0.001503
     -1.06159      5.10956      4.80507        -0.005494      0.006490     -0.000547
     -4.19868     -3.37901      7.78320         0.003153      0.004336      0.005101
     -3.33207     -0.86471      7.87770        -0.000204      0.008052      0.004698
     -1.70153      0.07999      9.78779         0.008894     -0.001078      0.000259
     -1.72877      1.32942      2.43132         0.008234      0.000956     -0.003795
     -1.68102      1.09525      7.33996         0.009648      0.001000      0.004657
     -1.07652      1.92467      4.89666        -0.004307     -0.000261     -0.000616
     -0.78657      3.53309      6.97026        -0.005720      0.002894     -0.002951
     -0.73752     -1.36930      7.75767        -0.002302     -0.006287     -0.003064
     -0.52417     -1.06095     11.93050         0.002666     -0.000326      0.005767
     -4.72747      1.57214      9.79035         0.036124     -0.075074      0.067901
      0.77891     -3.49078      7.71617         0.014737      0.004139     -0.002632
      0.85740      5.55209      6.63780         0.006102     -0.009207     -0.008437
      0.77634      1.10238      3.14644         0.003777      0.003088      0.006875
      0.85664     -1.86044      9.83892        -0.006141     -0.000506      0.001242
      0.88692      1.45183      6.62607         0.006194      0.011359     -0.009431
      1.52731     -4.92606      9.81003         0.008902      0.001945     -0.002865
      1.92276     -1.10199      7.56946        -0.003261      0.012813      0.006028
      1.99458     -0.54590      4.84641        -0.005625     -0.006918      0.000953
     -2.09871      1.02997     12.22669        -0.007503     -0.002780     -0.006031
     -5.84194     -1.32715      7.22482         0.004710      0.004360     -0.004341
     -1.71130      6.01008      7.13581         0.009141      0.006041      0.003636
      3.40262      1.22510      3.46928         0.000649      0.007820      0.011300
      3.71665      0.90539      6.58406         0.006023      0.001496     -0.004098
      4.56274      3.38558      6.99362         0.009182      0.000109      0.001195
     -4.59912     -1.83801      8.14092         0.002358      0.008655      0.002748
     -1.85609     -0.27141      8.19701         0.007554     -0.000636      0.002150
     -1.85468     -0.32302     11.36002         0.004901     -0.006287     -0.002027
     -0.65482      5.03256      6.36686         0.001759      0.004952     -0.003612
     -0.61719      1.97749      6.46703         0.003332      0.006584     -0.003318
     -0.57469      1.97917      3.35456         0.006004      0.004988      0.002779
      0.73209     -1.93793      8.22860         0.001540      0.005080      0.001094
      0.75811     -1.94356     11.44535         0.004432      0.002242      0.003265
      0.92051     -4.99055      8.31245         0.006420      0.005607     -0.002768
      2.12306      0.27090      3.35575         0.007372      0.004775      0.009266
      4.95999      1.88177      6.45945         0.013447      0.001397     -0.005936
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22377769 eV

  ML energy  without entropy=     -320.22377769  ML energy(sigma->0) =     -320.22377769

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.38007672 E(eV): -.32022378E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      767  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.23266   -13.61885   -12.45035     1.30160    -0.67493     0.20210
  in kB     -26.35057   -27.11960   -24.79274     2.59192    -1.34401     0.40244
  external pressure =      -26.09 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.09 kB
  Total+kin.   -26.350     -27.119     -24.793       2.592      -1.344       0.403
  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)
 -----------------------------------------------------------------------------------
      2.14305      0.27228      6.57137         0.005134      0.009948     -0.002984
     -4.14730      2.43864      9.32209        -0.091598     -0.042145     -0.069962
      1.32338     -1.87078      4.83856        -0.036643      0.010571     -0.000682
      0.30298     -1.74331      5.22301        -0.009165      0.008375     -0.002256
      1.30458     -2.26067      3.81916        -0.009832      0.001561      0.000072
      1.90288     -2.52802      5.49405        -0.014226     -0.000268      0.001513
     -1.06163      5.10960      4.80506        -0.005478      0.006497     -0.000544
     -4.19866     -3.37898      7.78324         0.003144      0.004332      0.005100
     -3.33207     -0.86465      7.87774        -0.000197      0.008029      0.004676
     -1.70146      0.07999      9.78779         0.008849     -0.001052      0.000264
     -1.72871      1.32943      2.43130         0.008202      0.000971     -0.003794
     -1.68095      1.09526      7.33999         0.009628      0.000999      0.004636
     -1.07656      1.92467      4.89665        -0.004266     -0.000303     -0.000627
     -0.78661      3.53311      6.97024        -0.005705      0.002874     -0.002971
     -0.73754     -1.36934      7.75765        -0.002294     -0.006250     -0.003031
     -0.52415     -1.06095     11.93055         0.002664     -0.000303      0.005738
     -4.72720      1.57156      9.79087         0.036339     -0.074664      0.067767
      0.77902     -3.49075      7.71615         0.014628      0.004119     -0.002609
      0.85744      5.55202      6.63773         0.006092     -0.009190     -0.008417
      0.77637      1.10240      3.14649         0.003773      0.003089      0.006790
      0.85659     -1.86044      9.83893        -0.006092     -0.000499      0.001242
      0.88696      1.45192      6.62600         0.006194      0.011331     -0.009391
      1.52738     -4.92604      9.81001         0.008874      0.001966     -0.002858
      1.92274     -1.10189      7.56950        -0.003257      0.012753      0.005992
      1.99454     -0.54595      4.84642        -0.005706     -0.006923      0.000947
     -2.09877      1.02995     12.22664        -0.007507     -0.002773     -0.005998
     -5.84191     -1.32711      7.22479         0.004695      0.004364     -0.004318
     -1.71123      6.01013      7.13584         0.009114      0.005987      0.003650
      3.40262      1.22517      3.46937         0.000635      0.007748      0.011334
      3.71670      0.90540      6.58403         0.006006      0.001478     -0.004109
      4.56281      3.38558      6.99362         0.009139      0.000119      0.001189
     -4.59911     -1.83797      8.14094         0.002354      0.008646      0.002747
     -1.85606     -0.27141      8.19702         0.007528     -0.000610      0.002155
     -1.85466     -0.32305     11.36001         0.004876     -0.006251     -0.002015
     -0.65481      5.03258      6.36685         0.001765      0.004932     -0.003601
     -0.61718      1.97752      6.46701         0.003350      0.006546     -0.003328
     -0.57466      1.97919      3.35458         0.005997      0.004972      0.002740
      0.73210     -1.93791      8.22861         0.001524      0.005063      0.001103
      0.75813     -1.94355     11.44536         0.004425      0.002257      0.003258
      0.92054     -4.99053      8.31244         0.006345      0.005578     -0.002736
      2.12309      0.27093      3.35579         0.007305      0.004715      0.009251
      4.96005      1.88177      6.45943         0.013386      0.001411     -0.005933
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22407705 eV

  ML energy  without entropy=     -320.22407705  ML energy(sigma->0) =     -320.22407705

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.38190068 E(eV): -.32022408E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      768  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.23709   -13.62646   -12.45138     1.29891    -0.67420     0.20298
  in kB     -26.35940   -27.13476   -24.79479     2.58657    -1.34256     0.40421
  external pressure =      -26.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.10 kB
  Total+kin.   -26.359     -27.135     -24.795       2.587      -1.343       0.404
  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)
 -----------------------------------------------------------------------------------
      2.14308      0.27232      6.57135         0.005115      0.009890     -0.002997
     -4.14824      2.43821      9.32138        -0.091238     -0.042173     -0.069819
      1.32301     -1.87067      4.83855        -0.036634      0.010539     -0.000673
      0.30261     -1.74297      5.22292        -0.009165      0.008362     -0.002260
      1.30418     -2.26061      3.81917        -0.009821      0.001548      0.000076
      1.90231     -2.52803      5.49411        -0.014221     -0.000261      0.001522
     -1.06167      5.10965      4.80506        -0.005462      0.006503     -0.000540
     -4.19864     -3.37895      7.78328         0.003136      0.004329      0.005098
     -3.33207     -0.86458      7.87778        -0.000190      0.008007      0.004654
     -1.70139      0.07998      9.78779         0.008804     -0.001026      0.000268
     -1.72865      1.32943      2.43127         0.008170      0.000986     -0.003793
     -1.68088      1.09526      7.34003         0.009609      0.000998      0.004614
     -1.07659      1.92467      4.89665        -0.004226     -0.000344     -0.000638
     -0.78665      3.53313      6.97022        -0.005689      0.002855     -0.002991
     -0.73756     -1.36939      7.75762        -0.002286     -0.006214     -0.002998
     -0.52413     -1.06096     11.93059         0.002662     -0.000281      0.005709
     -4.72693      1.57098      9.79139         0.036550     -0.074253      0.067630
      0.77913     -3.49072      7.71613         0.014519      0.004100     -0.002586
      0.85749      5.55195      6.63767         0.006083     -0.009173     -0.008396
      0.77640      1.10243      3.14655         0.003769      0.003091      0.006705
      0.85655     -1.86045      9.83894        -0.006044     -0.000492      0.001242
      0.88701      1.45201      6.62593         0.006193      0.011303     -0.009352
      1.52745     -4.92603      9.80999         0.008847      0.001987     -0.002850
      1.92271     -1.10179      7.56955        -0.003253      0.012692      0.005956
      1.99450     -0.54600      4.84642        -0.005787     -0.006928      0.000941
     -2.09882      1.02993     12.22660        -0.007511     -0.002766     -0.005965
     -5.84187     -1.32708      7.22475         0.004681      0.004368     -0.004294
     -1.71116      6.01018      7.13587         0.009087      0.005934      0.003664
      3.40263      1.22523      3.46945         0.000622      0.007675      0.011368
      3.71675      0.90541      6.58400         0.005990      0.001459     -0.004121
      4.56288      3.38558      6.99363         0.009096      0.000129      0.001182
     -4.59910     -1.83794      8.14095         0.002349      0.008637      0.002746
     -1.85603     -0.27141      8.19703         0.007502     -0.000584      0.002160
     -1.85464     -0.32308     11.36000         0.004851     -0.006216     -0.002002
     -0.65480      5.03260      6.36683         0.001772      0.004911     -0.003591
     -0.61716      1.97755      6.46700         0.003367      0.006507     -0.003338
     -0.57464      1.97922      3.35459         0.005990      0.004957      0.002701
      0.73211     -1.93789      8.22861         0.001509      0.005045      0.001112
      0.75815     -1.94354     11.44538         0.004417      0.002272      0.003252
      0.92056     -4.99050      8.31243         0.006270      0.005549     -0.002704
      2.12312      0.27095      3.35583         0.007238      0.004655      0.009236
      4.96010      1.88178      6.45940         0.013325      0.001424     -0.005929
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22437541 eV

  ML energy  without entropy=     -320.22437541  ML energy(sigma->0) =     -320.22437541

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.38372393 E(eV): -.32022438E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      769  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.24152   -13.63406   -12.45239     1.29621    -0.67347     0.20387
  in kB     -26.36822   -27.14990   -24.79680     2.58119    -1.34110     0.40598
  external pressure =      -26.10 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.10 kB
  Total+kin.   -26.368     -27.150     -24.797       2.581      -1.341       0.406
  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)
 -----------------------------------------------------------------------------------
      2.14310      0.27237      6.57134         0.005096      0.009832     -0.003009
     -4.14917      2.43778      9.32066        -0.090876     -0.042200     -0.069674
      1.32264     -1.87056      4.83854        -0.036626      0.010509     -0.000664
      0.30224     -1.74263      5.22283        -0.009164      0.008348     -0.002263
      1.30378     -2.26054      3.81917        -0.009810      0.001534      0.000080
      1.90173     -2.52804      5.49417        -0.014215     -0.000256      0.001531
     -1.06171      5.10970      4.80505        -0.005445      0.006508     -0.000537
     -4.19861     -3.37891      7.78332         0.003128      0.004325      0.005096
     -3.33208     -0.86452      7.87781        -0.000183      0.007984      0.004632
     -1.70132      0.07997      9.78780         0.008760     -0.001001      0.000273
     -1.72858      1.32944      2.43124         0.008138      0.001001     -0.003792
     -1.68080      1.09527      7.34007         0.009589      0.000997      0.004593
     -1.07662      1.92467      4.89664        -0.004185     -0.000385     -0.000649
     -0.78670      3.53315      6.97019        -0.005673      0.002835     -0.003011
     -0.73758     -1.36944      7.75760        -0.002278     -0.006177     -0.002964
     -0.52411     -1.06096     11.93063         0.002660     -0.000258      0.005680
     -4.72665      1.57041      9.79191         0.036757     -0.073841      0.067490
      0.77925     -3.49069      7.71611         0.014410      0.004080     -0.002563
      0.85753      5.55188      6.63760         0.006073     -0.009156     -0.008375
      0.77642      1.10245      3.14660         0.003765      0.003092      0.006621
      0.85650     -1.86045      9.83895        -0.005995     -0.000484      0.001241
      0.88706      1.45209      6.62585         0.006193      0.011275     -0.009312
      1.52751     -4.92601      9.80997         0.008820      0.002007     -0.002843
      1.92269     -1.10169      7.56960        -0.003249      0.012632      0.005920
      1.99446     -0.54606      4.84643        -0.005867     -0.006932      0.000935
     -2.09888      1.02991     12.22655        -0.007514     -0.002760     -0.005932
     -5.84183     -1.32705      7.22472         0.004666      0.004372     -0.004271
     -1.71109      6.01022      7.13589         0.009060      0.005880      0.003678
      3.40263      1.22529      3.46954         0.000609      0.007603      0.011402
      3.71679      0.90542      6.58397         0.005973      0.001441     -0.004132
      4.56295      3.38558      6.99364         0.009054      0.000139      0.001176
     -4.59909     -1.83790      8.14096         0.002345      0.008628      0.002745
     -1.85599     -0.27142      8.19704         0.007476     -0.000559      0.002165
     -1.85462     -0.32310     11.35999         0.004826     -0.006180     -0.001989
     -0.65480      5.03262      6.36681         0.001778      0.004891     -0.003581
     -0.61715      1.97758      6.46698         0.003384      0.006468     -0.003347
     -0.57461      1.97924      3.35460         0.005983      0.004941      0.002662
      0.73212     -1.93787      8.22862         0.001495      0.005028      0.001121
      0.75816     -1.94353     11.44539         0.004410      0.002286      0.003245
      0.92059     -4.99048      8.31242         0.006196      0.005519     -0.002671
      2.12315      0.27097      3.35587         0.007172      0.004595      0.009221
      4.96016      1.88178      6.45937         0.013264      0.001438     -0.005926
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22467277 eV

  ML energy  without entropy=     -320.22467277  ML energy(sigma->0) =     -320.22467277

      MLFF:  cpu time      0.0100: real time      0.0166
     LOOP+:  cpu time      0.0099: real time      0.0165

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.38554646 E(eV): -.32022467E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      770  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.24595   -13.64166   -12.45339     1.29350    -0.67274     0.20477
  in kB     -26.37705   -27.16503   -24.79880     2.57579    -1.33964     0.40776
  external pressure =      -26.11 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.11 kB
  Total+kin.   -26.377     -27.165     -24.799       2.576      -1.340       0.408
  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)
 -----------------------------------------------------------------------------------
      2.14312      0.27241      6.57133         0.005077      0.009774     -0.003022
     -4.15010      2.43735      9.31995        -0.090513     -0.042225     -0.069528
      1.32226     -1.87045      4.83854        -0.036618      0.010479     -0.000655
      0.30186     -1.74229      5.22274        -0.009163      0.008335     -0.002267
      1.30338     -2.26048      3.81917        -0.009799      0.001521      0.000084
      1.90115     -2.52805      5.49423        -0.014208     -0.000250      0.001541
     -1.06175      5.10975      4.80505        -0.005429      0.006513     -0.000534
     -4.19859     -3.37888      7.78336         0.003120      0.004321      0.005093
     -3.33208     -0.86446      7.87785        -0.000177      0.007960      0.004610
     -1.70125      0.07996      9.78780         0.008715     -0.000975      0.000277
     -1.72852      1.32945      2.43121         0.008105      0.001015     -0.003791
     -1.68073      1.09528      7.34010         0.009569      0.000995      0.004571
     -1.07665      1.92467      4.89664        -0.004144     -0.000425     -0.000660
     -0.78674      3.53318      6.97017        -0.005657      0.002816     -0.003030
     -0.73759     -1.36949      7.75758        -0.002269     -0.006141     -0.002931
     -0.52409     -1.06096     11.93068         0.002658     -0.000236      0.005651
     -4.72638      1.56984      9.79243         0.036961     -0.073428      0.067348
      0.77936     -3.49066      7.71609         0.014301      0.004061     -0.002541
      0.85758      5.55181      6.63754         0.006064     -0.009138     -0.008355
      0.77645      1.10247      3.14665         0.003761      0.003093      0.006536
      0.85645     -1.86045      9.83896        -0.005947     -0.000477      0.001241
      0.88711      1.45218      6.62578         0.006192      0.011247     -0.009272
      1.52758     -4.92600      9.80994         0.008793      0.002028     -0.002835
      1.92266     -1.10160      7.56964        -0.003245      0.012572      0.005884
      1.99441     -0.54611      4.84644        -0.005947     -0.006937      0.000930
     -2.09894      1.02988     12.22651        -0.007517     -0.002753     -0.005899
     -5.84180     -1.32701      7.22469         0.004651      0.004376     -0.004247
     -1.71102      6.01027      7.13592         0.009032      0.005827      0.003692
      3.40264      1.22534      3.46963         0.000596      0.007531      0.011436
      3.71684      0.90544      6.58394         0.005957      0.001423     -0.004144
      4.56302      3.38558      6.99365         0.009011      0.000149      0.001169
     -4.59908     -1.83786      8.14097         0.002341      0.008618      0.002743
     -1.85596     -0.27142      8.19704         0.007450     -0.000533      0.002170
     -1.85459     -0.32313     11.35998         0.004801     -0.006144     -0.001976
     -0.65479      5.03264      6.36680         0.001784      0.004870     -0.003571
     -0.61713      1.97761      6.46697         0.003402      0.006430     -0.003357
     -0.57458      1.97926      3.35461         0.005976      0.004925      0.002623
      0.73212     -1.93784      8.22862         0.001480      0.005010      0.001130
      0.75818     -1.94352     11.44541         0.004403      0.002301      0.003238
      0.92062     -4.99045      8.31241         0.006122      0.005490     -0.002638
      2.12319      0.27099      3.35591         0.007106      0.004535      0.009207
      4.96022      1.88179      6.45935         0.013204      0.001452     -0.005921
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22496913 eV

  ML energy  without entropy=     -320.22496913  ML energy(sigma->0) =     -320.22496913

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.38736827 E(eV): -.32022497E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      771  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.25038   -13.64925   -12.45438     1.29078    -0.67200     0.20566
  in kB     -26.38587   -27.18015   -24.80077     2.57036    -1.33817     0.40953
  external pressure =      -26.12 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.12 kB
  Total+kin.   -26.386     -27.180     -24.801       2.570      -1.338       0.410
  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)
 -----------------------------------------------------------------------------------
      2.14315      0.27246      6.57131         0.005058      0.009717     -0.003034
     -4.15104      2.43692      9.31924        -0.090150     -0.042248     -0.069381
      1.32189     -1.87034      4.83853        -0.036610      0.010449     -0.000647
      0.30149     -1.74195      5.22264        -0.009162      0.008321     -0.002270
      1.30298     -2.26041      3.81917        -0.009788      0.001508      0.000088
      1.90057     -2.52806      5.49429        -0.014201     -0.000245      0.001550
     -1.06180      5.10980      4.80505        -0.005412      0.006518     -0.000531
     -4.19856     -3.37885      7.78340         0.003112      0.004317      0.005090
     -3.33208     -0.86440      7.87788        -0.000170      0.007937      0.004588
     -1.70119      0.07995      9.78780         0.008671     -0.000951      0.000282
     -1.72846      1.32945      2.43118         0.008073      0.001030     -0.003790
     -1.68065      1.09529      7.34014         0.009550      0.000993      0.004549
     -1.07669      1.92466      4.89663        -0.004103     -0.000466     -0.000671
     -0.78678      3.53320      6.97015        -0.005641      0.002796     -0.003049
     -0.73761     -1.36954      7.75755        -0.002261     -0.006105     -0.002898
     -0.52407     -1.06096     11.93072         0.002656     -0.000215      0.005622
     -4.72610      1.56927      9.79295         0.037162     -0.073015      0.067202
      0.77947     -3.49063      7.71607         0.014193      0.004041     -0.002518
      0.85763      5.55174      6.63747         0.006054     -0.009121     -0.008334
      0.77648      1.10250      3.14670         0.003757      0.003094      0.006452
      0.85641     -1.86046      9.83897        -0.005898     -0.000470      0.001241
      0.88715      1.45227      6.62571         0.006191      0.011218     -0.009232
      1.52765     -4.92598      9.80992         0.008766      0.002048     -0.002827
      1.92264     -1.10150      7.56969        -0.003241      0.012512      0.005848
      1.99437     -0.54616      4.84644        -0.006026     -0.006941      0.000924
     -2.09900      1.02986     12.22646        -0.007519     -0.002747     -0.005866
     -5.84176     -1.32698      7.22466         0.004637      0.004379     -0.004224
     -1.71095      6.01032      7.13595         0.009005      0.005773      0.003705
      3.40264      1.22540      3.46971         0.000584      0.007459      0.011469
      3.71688      0.90545      6.58391         0.005940      0.001404     -0.004155
      4.56309      3.38558      6.99366         0.008968      0.000159      0.001163
     -4.59907     -1.83782      8.14098         0.002337      0.008608      0.002742
     -1.85593     -0.27142      8.19705         0.007424     -0.000508      0.002175
     -1.85457     -0.32316     11.35998         0.004777     -0.006109     -0.001962
     -0.65478      5.03266      6.36678         0.001790      0.004849     -0.003560
     -0.61712      1.97764      6.46695         0.003419      0.006391     -0.003366
     -0.57456      1.97928      3.35462         0.005968      0.004909      0.002584
      0.73213     -1.93782      8.22863         0.001465      0.004993      0.001139
      0.75820     -1.94351     11.44542         0.004396      0.002315      0.003232
      0.92065     -4.99043      8.31239         0.006049      0.005460     -0.002606
      2.12322      0.27101      3.35595         0.007040      0.004475      0.009192
      4.96028      1.88180      6.45932         0.013143      0.001465     -0.005917
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22526448 eV

  ML energy  without entropy=     -320.22526448  ML energy(sigma->0) =     -320.22526448

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.38918935 E(eV): -.32022526E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      772  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.25481   -13.65684   -12.45536     1.28804    -0.67126     0.20655
  in kB     -26.39469   -27.19525   -24.80272     2.56491    -1.33669     0.41131
  external pressure =      -26.13 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.13 kB
  Total+kin.   -26.394     -27.195     -24.803       2.565      -1.337       0.411
  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)
 -----------------------------------------------------------------------------------
      2.14317      0.27250      6.57130         0.005039      0.009659     -0.003046
     -4.15197      2.43649      9.31853        -0.089785     -0.042269     -0.069231
      1.32152     -1.87024      4.83852        -0.036602      0.010419     -0.000638
      0.30111     -1.74161      5.22255        -0.009162      0.008308     -0.002273
      1.30258     -2.26035      3.81918        -0.009777      0.001495      0.000091
      1.89998     -2.52808      5.49435        -0.014195     -0.000239      0.001559
     -1.06184      5.10985      4.80504        -0.005395      0.006522     -0.000527
     -4.19854     -3.37881      7.78344         0.003103      0.004312      0.005087
     -3.33208     -0.86434      7.87792        -0.000163      0.007914      0.004566
     -1.70112      0.07994      9.78780         0.008627     -0.000926      0.000286
     -1.72840      1.32946      2.43115         0.008040      0.001044     -0.003788
     -1.68058      1.09529      7.34017         0.009530      0.000991      0.004528
     -1.07672      1.92466      4.89663        -0.004063     -0.000506     -0.000682
     -0.78683      3.53322      6.97013        -0.005625      0.002777     -0.003068
     -0.73763     -1.36958      7.75753        -0.002252     -0.006069     -0.002865
     -0.52405     -1.06096     11.93077         0.002653     -0.000193      0.005594
     -4.72581      1.56870      9.79346         0.037360     -0.072601      0.067054
      0.77958     -3.49060      7.71605         0.014085      0.004022     -0.002495
      0.85767      5.55167      6.63741         0.006044     -0.009103     -0.008313
      0.77651      1.10252      3.14675         0.003753      0.003095      0.006367
      0.85636     -1.86046      9.83898        -0.005850     -0.000462      0.001241
      0.88720      1.45235      6.62564         0.006191      0.011190     -0.009192
      1.52772     -4.92597      9.80990         0.008739      0.002068     -0.002819
      1.92261     -1.10140      7.56973        -0.003237      0.012452      0.005813
      1.99432     -0.54622      4.84645        -0.006105     -0.006945      0.000918
     -2.09905      1.02984     12.22641        -0.007522     -0.002741     -0.005833
     -5.84173     -1.32695      7.22462         0.004622      0.004383     -0.004200
     -1.71088      6.01036      7.13598         0.008978      0.005720      0.003719
      3.40265      1.22546      3.46980         0.000571      0.007386      0.011503
      3.71693      0.90546      6.58388         0.005923      0.001386     -0.004166
      4.56316      3.38558      6.99367         0.008926      0.000168      0.001157
     -4.59906     -1.83779      8.14100         0.002333      0.008597      0.002740
     -1.85590     -0.27142      8.19706         0.007399     -0.000484      0.002180
     -1.85455     -0.32319     11.35997         0.004752     -0.006074     -0.001949
     -0.65477      5.03269      6.36677         0.001796      0.004828     -0.003550
     -0.61711      1.97767      6.46694         0.003436      0.006352     -0.003376
     -0.57453      1.97930      3.35464         0.005961      0.004893      0.002545
      0.73213     -1.93780      8.22863         0.001451      0.004975      0.001148
      0.75822     -1.94350     11.44544         0.004388      0.002329      0.003225
      0.92067     -4.99041      8.31238         0.005975      0.005430     -0.002573
      2.12325      0.27103      3.35599         0.006974      0.004415      0.009177
      4.96034      1.88180      6.45930         0.013083      0.001478     -0.005913
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22555881 eV

  ML energy  without entropy=     -320.22555881  ML energy(sigma->0) =     -320.22555881

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.39100971 E(eV): -.32022556E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      773  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.25924   -13.66442   -12.45633     1.28529    -0.67051     0.20745
  in kB     -26.40351   -27.21034   -24.80464     2.55944    -1.33522     0.41310
  external pressure =      -26.14 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.14 kB
  Total+kin.   -26.403     -27.210     -24.804       2.559      -1.335       0.413
  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)
 -----------------------------------------------------------------------------------
      2.14319      0.27255      6.57129         0.005020      0.009601     -0.003058
     -4.15289      2.43606      9.31781        -0.089419     -0.042289     -0.069081
      1.32114     -1.87013      4.83852        -0.036593      0.010389     -0.000630
      0.30074     -1.74126      5.22246        -0.009161      0.008295     -0.002276
      1.30218     -2.26029      3.81918        -0.009767      0.001482      0.000094
      1.89940     -2.52809      5.49442        -0.014188     -0.000234      0.001567
     -1.06188      5.10990      4.80504        -0.005378      0.006526     -0.000524
     -4.19852     -3.37878      7.78348         0.003095      0.004308      0.005084
     -3.33208     -0.86428      7.87795        -0.000156      0.007890      0.004544
     -1.70105      0.07994      9.78780         0.008584     -0.000902      0.000291
     -1.72833      1.32947      2.43112         0.008007      0.001058     -0.003786
     -1.68051      1.09530      7.34021         0.009510      0.000989      0.004506
     -1.07675      1.92466      4.89662        -0.004022     -0.000545     -0.000693
     -0.78687      3.53324      6.97010        -0.005609      0.002757     -0.003087
     -0.73765     -1.36963      7.75751        -0.002244     -0.006033     -0.002832
     -0.52403     -1.06097     11.93081         0.002651     -0.000172      0.005565
     -4.72553      1.56813      9.79398         0.037553     -0.072187      0.066903
      0.77969     -3.49056      7.71603         0.013977      0.004002     -0.002472
      0.85772      5.55160      6.63735         0.006034     -0.009086     -0.008292
      0.77654      1.10254      3.14680         0.003749      0.003095      0.006283
      0.85631     -1.86047      9.83899        -0.005801     -0.000454      0.001241
      0.88725      1.45244      6.62557         0.006190      0.011161     -0.009152
      1.52778     -4.92595      9.80988         0.008712      0.002088     -0.002810
      1.92259     -1.10131      7.56978        -0.003232      0.012392      0.005778
      1.99428     -0.54627      4.84646        -0.006183     -0.006949      0.000913
     -2.09911      1.02982     12.22637        -0.007524     -0.002734     -0.005799
     -5.84169     -1.32691      7.22459         0.004607      0.004386     -0.004177
     -1.71081      6.01041      7.13601         0.008951      0.005667      0.003732
      3.40265      1.22552      3.46989         0.000559      0.007314      0.011536
      3.71698      0.90547      6.58385         0.005907      0.001368     -0.004177
      4.56323      3.38559      6.99368         0.008883      0.000178      0.001150
     -4.59905     -1.83775      8.14101         0.002329      0.008587      0.002739
     -1.85586     -0.27143      8.19707         0.007373     -0.000459      0.002185
     -1.85453     -0.32321     11.35996         0.004728     -0.006038     -0.001936
     -0.65477      5.03271      6.36675         0.001802      0.004807     -0.003539
     -0.61709      1.97769      6.46692         0.003453      0.006313     -0.003385
     -0.57451      1.97932      3.35465         0.005954      0.004877      0.002506
      0.73214     -1.93778      8.22864         0.001437      0.004958      0.001157
      0.75824     -1.94349     11.44545         0.004381      0.002344      0.003218
      0.92070     -4.99038      8.31237         0.005903      0.005401     -0.002540
      2.12328      0.27105      3.35603         0.006909      0.004356      0.009162
      4.96040      1.88181      6.45927         0.013022      0.001491     -0.005908
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22585213 eV

  ML energy  without entropy=     -320.22585213  ML energy(sigma->0) =     -320.22585213

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.39282934 E(eV): -.32022585E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      774  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.26367   -13.67199   -12.45728     1.28253    -0.66977     0.20834
  in kB     -26.41233   -27.22542   -24.80654     2.55395    -1.33373     0.41488
  external pressure =      -26.15 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.15 kB
  Total+kin.   -26.412     -27.225     -24.806       2.554      -1.334       0.415
  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)
 -----------------------------------------------------------------------------------
      2.14322      0.27259      6.57127         0.005001      0.009544     -0.003070
     -4.15382      2.43563      9.31710        -0.089053     -0.042308     -0.068929
      1.32077     -1.87002      4.83851        -0.036584      0.010360     -0.000621
      0.30036     -1.74092      5.22236        -0.009160      0.008282     -0.002279
      1.30177     -2.26023      3.81919        -0.009756      0.001469      0.000098
      1.89882     -2.52810      5.49448        -0.014181     -0.000228      0.001576
     -1.06192      5.10995      4.80503        -0.005362      0.006530     -0.000521
     -4.19849     -3.37875      7.78352         0.003087      0.004303      0.005080
     -3.33208     -0.86422      7.87799        -0.000150      0.007867      0.004523
     -1.70099      0.07993      9.78781         0.008540     -0.000877      0.000296
     -1.72827      1.32948      2.43109         0.007975      0.001072     -0.003784
     -1.68043      1.09531      7.34024         0.009490      0.000987      0.004484
     -1.07678      1.92465      4.89662        -0.003980     -0.000585     -0.000704
     -0.78691      3.53326      6.97008        -0.005593      0.002738     -0.003105
     -0.73766     -1.36968      7.75749        -0.002235     -0.005998     -0.002800
     -0.52401     -1.06097     11.93085         0.002648     -0.000151      0.005537
     -4.72525      1.56757      9.79450         0.037744     -0.071772      0.066750
      0.77980     -3.49053      7.71601         0.013869      0.003982     -0.002449
      0.85777      5.55153      6.63728         0.006024     -0.009068     -0.008272
      0.77657      1.10257      3.14685         0.003745      0.003096      0.006199
      0.85627     -1.86047      9.83900        -0.005753     -0.000446      0.001240
      0.88730      1.45253      6.62550         0.006189      0.011132     -0.009112
      1.52785     -4.92594      9.80986         0.008685      0.002108     -0.002802
      1.92256     -1.10121      7.56982        -0.003227      0.012332      0.005742
      1.99423     -0.54632      4.84647        -0.006261     -0.006952      0.000907
     -2.09917      1.02980     12.22632        -0.007526     -0.002728     -0.005766
     -5.84165     -1.32688      7.22456         0.004592      0.004389     -0.004153
     -1.71074      6.01045      7.13604         0.008923      0.005614      0.003745
      3.40266      1.22558      3.46998         0.000547      0.007242      0.011568
      3.71702      0.90548      6.58381         0.005890      0.001350     -0.004187
      4.56330      3.38559      6.99369         0.008841      0.000188      0.001144
     -4.59904     -1.83771      8.14102         0.002325      0.008576      0.002737
     -1.85583     -0.27143      8.19708         0.007347     -0.000435      0.002189
     -1.85451     -0.32324     11.35995         0.004703     -0.006003     -0.001923
     -0.65476      5.03273      6.36674         0.001808      0.004786     -0.003528
     -0.61708      1.97772      6.46691         0.003470      0.006274     -0.003394
     -0.57448      1.97935      3.35466         0.005947      0.004861      0.002467
      0.73215     -1.93776      8.22864         0.001422      0.004940      0.001166
      0.75826     -1.94348     11.44546         0.004374      0.002358      0.003212
      0.92073     -4.99036      8.31236         0.005830      0.005371     -0.002507
      2.12331      0.27107      3.35607         0.006844      0.004296      0.009147
      4.96045      1.88182      6.45924         0.012962      0.001504     -0.005903
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22614443 eV

  ML energy  without entropy=     -320.22614443  ML energy(sigma->0) =     -320.22614443

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.39464823 E(eV): -.32022614E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      775  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.26810   -13.67955   -12.45822     1.27976    -0.66902     0.20924
  in kB     -26.42114   -27.24048   -24.80842     2.54843    -1.33224     0.41667
  external pressure =      -26.16 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.16 kB
  Total+kin.   -26.421     -27.240     -24.808       2.548      -1.332       0.417
  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)
 -----------------------------------------------------------------------------------
      2.14324      0.27264      6.57126         0.004982      0.009486     -0.003081
     -4.15474      2.43519      9.31639        -0.088685     -0.042324     -0.068775
      1.32039     -1.86992      4.83850        -0.036575      0.010331     -0.000613
      0.29999     -1.74058      5.22227        -0.009159      0.008268     -0.002281
      1.30137     -2.26016      3.81919        -0.009746      0.001457      0.000101
      1.89824     -2.52811      5.49454        -0.014174     -0.000223      0.001584
     -1.06196      5.11000      4.80503        -0.005345      0.006533     -0.000517
     -4.19847     -3.37871      7.78355         0.003079      0.004299      0.005076
     -3.33208     -0.86416      7.87802        -0.000143      0.007843      0.004502
     -1.70092      0.07992      9.78781         0.008497     -0.000854      0.000300
     -1.72821      1.32949      2.43106         0.007942      0.001086     -0.003782
     -1.68036      1.09532      7.34028         0.009470      0.000985      0.004462
     -1.07681      1.92465      4.89661        -0.003939     -0.000624     -0.000715
     -0.78696      3.53328      6.97006        -0.005577      0.002718     -0.003124
     -0.73768     -1.36972      7.75746        -0.002226     -0.005962     -0.002767
     -0.52399     -1.06097     11.93090         0.002646     -0.000130      0.005509
     -4.72496      1.56701      9.79502         0.037931     -0.071356      0.066593
      0.77991     -3.49050      7.71600         0.013762      0.003962     -0.002425
      0.85781      5.55146      6.63722         0.006013     -0.009050     -0.008251
      0.77660      1.10259      3.14690         0.003742      0.003097      0.006116
      0.85622     -1.86047      9.83901        -0.005705     -0.000438      0.001240
      0.88734      1.45261      6.62543         0.006188      0.011104     -0.009072
      1.52792     -4.92592      9.80983         0.008658      0.002128     -0.002793
      1.92254     -1.10111      7.56987        -0.003223      0.012272      0.005707
      1.99419     -0.54638      4.84647        -0.006339     -0.006956      0.000902
     -2.09923      1.02978     12.22628        -0.007528     -0.002722     -0.005732
     -5.84162     -1.32685      7.22453         0.004578      0.004392     -0.004130
     -1.71068      6.01049      7.13606         0.008896      0.005561      0.003758
      3.40266      1.22564      3.47006         0.000535      0.007170      0.011601
      3.71707      0.90549      6.58378         0.005873      0.001332     -0.004198
      4.56337      3.38559      6.99370         0.008798      0.000197      0.001138
     -4.59903     -1.83767      8.14103         0.002321      0.008564      0.002735
     -1.85580     -0.27143      8.19709         0.007321     -0.000411      0.002194
     -1.85449     -0.32327     11.35994         0.004679     -0.005968     -0.001909
     -0.65475      5.03275      6.36672         0.001814      0.004764     -0.003518
     -0.61706      1.97775      6.46689         0.003487      0.006235     -0.003403
     -0.57445      1.97937      3.35467         0.005940      0.004845      0.002428
      0.73215     -1.93773      8.22865         0.001408      0.004922      0.001176
      0.75828     -1.94347     11.44548         0.004366      0.002371      0.003205
      0.92075     -4.99033      8.31235         0.005758      0.005341     -0.002474
      2.12334      0.27109      3.35611         0.006779      0.004237      0.009132
      4.96051      1.88182      6.45922         0.012901      0.001517     -0.005897
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22643571 eV

  ML energy  without entropy=     -320.22643571  ML energy(sigma->0) =     -320.22643571

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.39646639 E(eV): -.32022644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      776  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.27253   -13.68710   -12.45915     1.27698    -0.66827     0.21014
  in kB     -26.42996   -27.25551   -24.81026     2.54289    -1.33075     0.41845
  external pressure =      -26.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.17 kB
  Total+kin.   -26.430     -27.255     -24.810       2.543      -1.331       0.419
  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)
 -----------------------------------------------------------------------------------
      2.14326      0.27268      6.57124         0.004964      0.009428     -0.003093
     -4.15566      2.43476      9.31568        -0.088316     -0.042339     -0.068620
      1.32001     -1.86981      4.83850        -0.036566      0.010302     -0.000604
      0.29961     -1.74024      5.22218        -0.009157      0.008255     -0.002283
      1.30097     -2.26010      3.81919        -0.009736      0.001444      0.000104
      1.89765     -2.52812      5.49461        -0.014168     -0.000218      0.001592
     -1.06200      5.11005      4.80503        -0.005327      0.006536     -0.000514
     -4.19844     -3.37868      7.78359         0.003070      0.004294      0.005071
     -3.33209     -0.86409      7.87806        -0.000136      0.007819      0.004480
     -1.70085      0.07992      9.78781         0.008454     -0.000830      0.000305
     -1.72815      1.32949      2.43103         0.007909      0.001099     -0.003779
     -1.68029      1.09533      7.34031         0.009450      0.000982      0.004440
     -1.07685      1.92465      4.89661        -0.003898     -0.000663     -0.000725
     -0.78700      3.53331      6.97003        -0.005561      0.002698     -0.003142
     -0.73770     -1.36977      7.75744        -0.002218     -0.005927     -0.002735
     -0.52397     -1.06097     11.93094         0.002643     -0.000109      0.005481
     -4.72467      1.56645      9.79553         0.038115     -0.070939      0.066434
      0.78002     -3.49047      7.71598         0.013654      0.003943     -0.002402
      0.85786      5.55139      6.63715         0.006003     -0.009032     -0.008229
      0.77663      1.10262      3.14695         0.003738      0.003098      0.006032
      0.85618     -1.86048      9.83902        -0.005657     -0.000430      0.001240
      0.88739      1.45270      6.62536         0.006187      0.011075     -0.009031
      1.52799     -4.92591      9.80981         0.008631      0.002148     -0.002785
      1.92251     -1.10102      7.56991        -0.003218      0.012212      0.005672
      1.99414     -0.54643      4.84648        -0.006416     -0.006959      0.000896
     -2.09929      1.02976     12.22623        -0.007529     -0.002716     -0.005699
     -5.84158     -1.32681      7.22449         0.004563      0.004395     -0.004106
     -1.71061      6.01054      7.13609         0.008869      0.005508      0.003772
      3.40266      1.22569      3.47015         0.000523      0.007098      0.011633
      3.71711      0.90550      6.58375         0.005856      0.001314     -0.004208
      4.56344      3.38559      6.99371         0.008756      0.000207      0.001132
     -4.59902     -1.83763      8.14104         0.002317      0.008552      0.002733
     -1.85577     -0.27143      8.19710         0.007296     -0.000388      0.002199
     -1.85447     -0.32329     11.35993         0.004654     -0.005934     -0.001896
     -0.65474      5.03277      6.36670         0.001820      0.004742     -0.003507
     -0.61705      1.97778      6.46688         0.003504      0.006196     -0.003412
     -0.57443      1.97939      3.35468         0.005933      0.004828      0.002389
      0.73216     -1.93771      8.22865         0.001395      0.004905      0.001185
      0.75830     -1.94346     11.44549         0.004359      0.002385      0.003199
      0.92078     -4.99031      8.31234         0.005687      0.005311     -0.002441
      2.12337      0.27111      3.35615         0.006715      0.004178      0.009116
      4.96057      1.88183      6.45919         0.012841      0.001530     -0.005892
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22672595 eV

  ML energy  without entropy=     -320.22672595  ML energy(sigma->0) =     -320.22672595

      MLFF:  cpu time      0.0100: real time      0.0208
     LOOP+:  cpu time      0.0100: real time      0.0208

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.39828381 E(eV): -.32022673E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      777  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.27695   -13.69465   -12.46007     1.27418    -0.66752     0.21104
  in kB     -26.43877   -27.27054   -24.81210     2.53732    -1.32925     0.42024
  external pressure =      -26.17 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.17 kB
  Total+kin.   -26.439     -27.270     -24.812       2.537      -1.329       0.420
  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)
 -----------------------------------------------------------------------------------
      2.14329      0.27272      6.57123         0.004945      0.009371     -0.003104
     -4.15658      2.43432      9.31497        -0.087946     -0.042352     -0.068463
      1.31964     -1.86970      4.83849        -0.036557      0.010273     -0.000596
      0.29923     -1.73990      5.22208        -0.009156      0.008242     -0.002285
      1.30057     -2.26004      3.81920        -0.009727      0.001432      0.000108
      1.89707     -2.52812      5.49467        -0.014160     -0.000212      0.001600
     -1.06205      5.11010      4.80502        -0.005310      0.006538     -0.000511
     -4.19842     -3.37865      7.78363         0.003062      0.004289      0.005067
     -3.33209     -0.86403      7.87809        -0.000130      0.007796      0.004459
     -1.70079      0.07991      9.78781         0.008411     -0.000807      0.000309
     -1.72809      1.32950      2.43100         0.007876      0.001112     -0.003776
     -1.68021      1.09533      7.34035         0.009430      0.000979      0.004417
     -1.07688      1.92464      4.89660        -0.003857     -0.000702     -0.000736
     -0.78704      3.53333      6.97001        -0.005545      0.002678     -0.003159
     -0.73772     -1.36982      7.75742        -0.002209     -0.005891     -0.002702
     -0.52395     -1.06097     11.93098         0.002640     -0.000088      0.005453
     -4.72438      1.56589      9.79605         0.038295     -0.070522      0.066271
      0.78013     -3.49044      7.71596         0.013547      0.003923     -0.002379
      0.85791      5.55132      6.63709         0.005993     -0.009013     -0.008208
      0.77666      1.10264      3.14700         0.003734      0.003098      0.005949
      0.85613     -1.86048      9.83903        -0.005609     -0.000422      0.001240
      0.88744      1.45279      6.62528         0.006186      0.011046     -0.008991
      1.52805     -4.92589      9.80979         0.008604      0.002167     -0.002776
      1.92249     -1.10092      7.56996        -0.003213      0.012152      0.005637
      1.99409     -0.54648      4.84649        -0.006492     -0.006962      0.000891
     -2.09934      1.02974     12.22619        -0.007530     -0.002710     -0.005665
     -5.84155     -1.32678      7.22446         0.004548      0.004398     -0.004082
     -1.71054      6.01058      7.13612         0.008842      0.005455      0.003784
      3.40267      1.22575      3.47024         0.000511      0.007026      0.011665
      3.71716      0.90551      6.58372         0.005839      0.001296     -0.004219
      4.56351      3.38559      6.99371         0.008714      0.000216      0.001125
     -4.59901     -1.83760      8.14106         0.002313      0.008540      0.002731
     -1.85573     -0.27144      8.19711         0.007270     -0.000364      0.002203
     -1.85445     -0.32332     11.35992         0.004630     -0.005899     -0.001882
     -0.65473      5.03279      6.36669         0.001825      0.004720     -0.003496
     -0.61703      1.97781      6.46686         0.003521      0.006157     -0.003421
     -0.57440      1.97941      3.35469         0.005926      0.004812      0.002350
      0.73217     -1.93769      8.22866         0.001381      0.004887      0.001194
      0.75832     -1.94345     11.44551         0.004351      0.002399      0.003192
      0.92081     -4.99029      8.31232         0.005616      0.005281     -0.002407
      2.12340      0.27113      3.35619         0.006651      0.004119      0.009101
      4.96063      1.88184      6.45917         0.012781      0.001543     -0.005886
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22701516 eV

  ML energy  without entropy=     -320.22701516  ML energy(sigma->0) =     -320.22701516

      MLFF:  cpu time      0.0100: real time      0.0191
     LOOP+:  cpu time      0.0100: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.40010048 E(eV): -.32022702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      778  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.28138   -13.70219   -12.46098     1.27138    -0.66676     0.21194
  in kB     -26.44758   -27.28556   -24.81390     2.53173    -1.32774     0.42204
  external pressure =      -26.18 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.18 kB
  Total+kin.   -26.447     -27.285     -24.814       2.532      -1.328       0.422
  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)
 -----------------------------------------------------------------------------------
      2.14331      0.27277      6.57122         0.004926      0.009313     -0.003115
     -4.15750      2.43388      9.31426        -0.087576     -0.042364     -0.068305
      1.31926     -1.86959      4.83848        -0.036547      0.010244     -0.000587
      0.29885     -1.73955      5.22199        -0.009154      0.008229     -0.002287
      1.30016     -2.25998      3.81920        -0.009717      0.001420      0.000111
      1.89648     -2.52813      5.49474        -0.014153     -0.000207      0.001607
     -1.06209      5.11015      4.80502        -0.005293      0.006540     -0.000508
     -4.19840     -3.37861      7.78367         0.003054      0.004284      0.005062
     -3.33209     -0.86397      7.87813        -0.000123      0.007772      0.004438
     -1.70072      0.07990      9.78782         0.008368     -0.000783      0.000314
     -1.72802      1.32951      2.43098         0.007843      0.001126     -0.003773
     -1.68014      1.09534      7.34038         0.009410      0.000976      0.004395
     -1.07691      1.92464      4.89660        -0.003815     -0.000740     -0.000747
     -0.78709      3.53335      6.96998        -0.005529      0.002658     -0.003177
     -0.73773     -1.36986      7.75740        -0.002200     -0.005856     -0.002670
     -0.52393     -1.06097     11.93102         0.002638     -0.000068      0.005425
     -4.72408      1.56534      9.79657         0.038472     -0.070105      0.066106
      0.78023     -3.49041      7.71594         0.013441      0.003903     -0.002356
      0.85795      5.55125      6.63703         0.005982     -0.008995     -0.008187
      0.77669      1.10266      3.14705         0.003731      0.003099      0.005865
      0.85609     -1.86048      9.83904        -0.005561     -0.000414      0.001240
      0.88749      1.45287      6.62521         0.006185      0.011016     -0.008951
      1.52812     -4.92587      9.80977         0.008578      0.002186     -0.002767
      1.92246     -1.10083      7.57000        -0.003207      0.012092      0.005602
      1.99404     -0.54654      4.84649        -0.006568     -0.006965      0.000885
     -2.09940      1.02971     12.22614        -0.007531     -0.002704     -0.005632
     -5.84151     -1.32674      7.22443         0.004533      0.004400     -0.004059
     -1.71047      6.01063      7.13615         0.008814      0.005402      0.003797
      3.40267      1.22580      3.47033         0.000500      0.006954      0.011696
      3.71720      0.90552      6.58368         0.005822      0.001278     -0.004229
      4.56357      3.38559      6.99372         0.008671      0.000226      0.001119
     -4.59900     -1.83756      8.14107         0.002309      0.008528      0.002729
     -1.85570     -0.27144      8.19712         0.007245     -0.000341      0.002208
     -1.85443     -0.32335     11.35992         0.004606     -0.005864     -0.001869
     -0.65473      5.03281      6.36667         0.001831      0.004697     -0.003485
     -0.61701      1.97783      6.46685         0.003537      0.006118     -0.003429
     -0.57437      1.97943      3.35470         0.005919      0.004795      0.002311
      0.73217     -1.93767      8.22866         0.001368      0.004869      0.001203
      0.75834     -1.94344     11.44552         0.004344      0.002412      0.003186
      0.92083     -4.99026      8.31231         0.005545      0.005251     -0.002374
      2.12343      0.27114      3.35623         0.006587      0.004060      0.009086
      4.96068      1.88184      6.45914         0.012721      0.001556     -0.005880
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22730333 eV

  ML energy  without entropy=     -320.22730333  ML energy(sigma->0) =     -320.22730333

      MLFF:  cpu time      0.0147: real time      0.0150
     LOOP+:  cpu time      0.0147: real time      0.0150

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.40191640 E(eV): -.32022730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      779  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.28580   -13.70972   -12.46188     1.26856    -0.66600     0.21284
  in kB     -26.45639   -27.30055   -24.81569     2.52612    -1.32623     0.42383
  external pressure =      -26.19 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.19 kB
  Total+kin.   -26.456     -27.300     -24.816       2.526      -1.326       0.424
  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)
 -----------------------------------------------------------------------------------
      2.14333      0.27281      6.57120         0.004907      0.009256     -0.003125
     -4.15842      2.43345      9.31355        -0.087204     -0.042373     -0.068145
      1.31888     -1.86949      4.83848        -0.036538      0.010216     -0.000579
      0.29847     -1.73921      5.22189        -0.009153      0.008217     -0.002289
      1.29976     -2.25992      3.81920        -0.009708      0.001408      0.000114
      1.89589     -2.52814      5.49480        -0.014145     -0.000201      0.001614
     -1.06213      5.11021      4.80501        -0.005276      0.006542     -0.000504
     -4.19837     -3.37858      7.78371         0.003045      0.004278      0.005056
     -3.33209     -0.86391      7.87816        -0.000117      0.007748      0.004417
     -1.70065      0.07990      9.78782         0.008325     -0.000760      0.000318
     -1.72796      1.32952      2.43095         0.007810      0.001139     -0.003770
     -1.68007      1.09535      7.34042         0.009390      0.000973      0.004373
     -1.07694      1.92463      4.89659        -0.003774     -0.000778     -0.000757
     -0.78713      3.53337      6.96996        -0.005513      0.002638     -0.003194
     -0.73775     -1.36991      7.75738        -0.002191     -0.005821     -0.002638
     -0.52391     -1.06097     11.93107         0.002635     -0.000048      0.005397
     -4.72379      1.56479      9.79708         0.038645     -0.069686      0.065938
      0.78034     -3.49038      7.71592         0.013334      0.003882     -0.002332
      0.85800      5.55117      6.63696         0.005972     -0.008977     -0.008166
      0.77671      1.10269      3.14709         0.003727      0.003099      0.005782
      0.85605     -1.86049      9.83904        -0.005514     -0.000405      0.001240
      0.88753      1.45296      6.62514         0.006183      0.010987     -0.008910
      1.52819     -4.92586      9.80975         0.008551      0.002205     -0.002758
      1.92244     -1.10073      7.57005        -0.003202      0.012032      0.005567
      1.99399     -0.54659      4.84650        -0.006644     -0.006967      0.000880
     -2.09946      1.02969     12.22610        -0.007532     -0.002698     -0.005598
     -5.84148     -1.32671      7.22440         0.004518      0.004403     -0.004035
     -1.71040      6.01067      7.13618         0.008787      0.005349      0.003810
      3.40268      1.22586      3.47042         0.000488      0.006882      0.011728
      3.71725      0.90553      6.58365         0.005805      0.001261     -0.004239
      4.56364      3.38559      6.99373         0.008629      0.000235      0.001113
     -4.59899     -1.83752      8.14108         0.002305      0.008515      0.002727
     -1.85567     -0.27144      8.19713         0.007219     -0.000318      0.002213
     -1.85441     -0.32337     11.35991         0.004582     -0.005830     -0.001855
     -0.65472      5.03283      6.36666         0.001837      0.004675     -0.003474
     -0.61700      1.97786      6.46683         0.003554      0.006079     -0.003438
     -0.57435      1.97945      3.35471         0.005912      0.004779      0.002272
      0.73218     -1.93765      8.22867         0.001354      0.004851      0.001212
      0.75836     -1.94343     11.44553         0.004336      0.002425      0.003179
      0.92086     -4.99024      8.31230         0.005474      0.005221     -0.002341
      2.12346      0.27116      3.35627         0.006523      0.004001      0.009071
      4.96074      1.88185      6.45911         0.012661      0.001568     -0.005874
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22759047 eV

  ML energy  without entropy=     -320.22759047  ML energy(sigma->0) =     -320.22759047

      MLFF:  cpu time      0.0153: real time      0.0161
     LOOP+:  cpu time      0.0153: real time      0.0161

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.40373158 E(eV): -.32022759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      780  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.29022   -13.71724   -12.46276     1.26573    -0.66524     0.21374
  in kB     -26.46520   -27.31554   -24.81745     2.52048    -1.32471     0.42563
  external pressure =      -26.20 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.20 kB
  Total+kin.   -26.465     -27.315     -24.817       2.521      -1.325       0.426
  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)
 -----------------------------------------------------------------------------------
      2.14336      0.27286      6.57119         0.004889      0.009199     -0.003136
     -4.15933      2.43301      9.31283        -0.086831     -0.042381     -0.067983
      1.31850     -1.86938      4.83847        -0.036529      0.010188     -0.000571
      0.29809     -1.73887      5.22180        -0.009151      0.008204     -0.002290
      1.29936     -2.25986      3.81921        -0.009698      0.001397      0.000117
      1.89530     -2.52815      5.49487        -0.014138     -0.000196      0.001621
     -1.06217      5.11026      4.80501        -0.005258      0.006543     -0.000501
     -4.19835     -3.37855      7.78375         0.003037      0.004273      0.005051
     -3.33209     -0.86385      7.87820        -0.000110      0.007724      0.004396
     -1.70059      0.07989      9.78782         0.008283     -0.000738      0.000323
     -1.72790      1.32953      2.43092         0.007777      0.001151     -0.003767
     -1.67999      1.09536      7.34045         0.009370      0.000970      0.004350
     -1.07697      1.92463      4.89658        -0.003732     -0.000816     -0.000768
     -0.78717      3.53339      6.96993        -0.005496      0.002618     -0.003211
     -0.73777     -1.36996      7.75736        -0.002183     -0.005787     -0.002606
     -0.52388     -1.06097     11.93111         0.002632     -0.000028      0.005370
     -4.72349      1.56424      9.79760         0.038815     -0.069268      0.065767
      0.78044     -3.49035      7.71590         0.013228      0.003862     -0.002309
      0.85805      5.55110      6.63690         0.005961     -0.008958     -0.008144
      0.77674      1.10271      3.14714         0.003724      0.003100      0.005699
      0.85600     -1.86049      9.83905        -0.005466     -0.000397      0.001240
      0.88758      1.45304      6.62507         0.006182      0.010958     -0.008870
      1.52826     -4.92584      9.80973         0.008524      0.002224     -0.002749
      1.92241     -1.10064      7.57009        -0.003197      0.011972      0.005532
      1.99394     -0.54664      4.84651        -0.006719     -0.006970      0.000875
     -2.09952      1.02967     12.22606        -0.007532     -0.002692     -0.005564
     -5.84144     -1.32668      7.22436         0.004503      0.004405     -0.004012
     -1.71033      6.01071      7.13621         0.008760      0.005296      0.003823
      3.40268      1.22591      3.47051         0.000477      0.006811      0.011759
      3.71729      0.90554      6.58362         0.005788      0.001243     -0.004249
      4.56371      3.38560      6.99374         0.008587      0.000245      0.001107
     -4.59898     -1.83748      8.14109         0.002301      0.008502      0.002724
     -1.85564     -0.27144      8.19714         0.007194     -0.000296      0.002217
     -1.85439     -0.32340     11.35990         0.004558     -0.005796     -0.001842
     -0.65471      5.03285      6.36664         0.001843      0.004652     -0.003463
     -0.61698      1.97789      6.46682         0.003570      0.006040     -0.003446
     -0.57432      1.97947      3.35472         0.005904      0.004762      0.002234
      0.73219     -1.93762      8.22867         0.001341      0.004833      0.001221
      0.75838     -1.94342     11.44555         0.004328      0.002439      0.003173
      0.92088     -4.99022      8.31229         0.005404      0.005191     -0.002307
      2.12349      0.27118      3.35631         0.006460      0.003942      0.009055
      4.96080      1.88186      6.45909         0.012601      0.001580     -0.005867
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22787655 eV

  ML energy  without entropy=     -320.22787655  ML energy(sigma->0) =     -320.22787655

      MLFF:  cpu time      0.0101: real time      0.0166
     LOOP+:  cpu time      0.0101: real time      0.0166

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.40554600 E(eV): -.32022788E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      781  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.29464   -13.72476   -12.46363     1.26289    -0.66448     0.21464
  in kB     -26.47400   -27.33050   -24.81919     2.51482    -1.32319     0.42743
  external pressure =      -26.21 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.21 kB
  Total+kin.   -26.474     -27.330     -24.819       2.515      -1.323       0.428
  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)
 -----------------------------------------------------------------------------------
      2.14338      0.27290      6.57117         0.004870      0.009141     -0.003146
     -4.16024      2.43257      9.31212        -0.086457     -0.042387     -0.067820
      1.31812     -1.86927      4.83846        -0.036519      0.010160     -0.000563
      0.29771     -1.73853      5.22170        -0.009149      0.008191     -0.002291
      1.29895     -2.25980      3.81921        -0.009689      0.001386      0.000120
      1.89471     -2.52816      5.49494        -0.014130     -0.000191      0.001628
     -1.06221      5.11031      4.80501        -0.005241      0.006544     -0.000498
     -4.19832     -3.37851      7.78379         0.003029      0.004267      0.005045
     -3.33209     -0.86379      7.87823        -0.000103      0.007699      0.004376
     -1.70052      0.07988      9.78782         0.008241     -0.000715      0.000328
     -1.72784      1.32954      2.43089         0.007744      0.001164     -0.003763
     -1.67992      1.09536      7.34048         0.009349      0.000966      0.004328
     -1.07700      1.92462      4.89658        -0.003691     -0.000854     -0.000778
     -0.78722      3.53341      6.96991        -0.005480      0.002598     -0.003228
     -0.73779     -1.37000      7.75733        -0.002174     -0.005752     -0.002574
     -0.52386     -1.06098     11.93115         0.002629     -0.000008      0.005342
     -4.72319      1.56369      9.79812         0.038981     -0.068849      0.065594
      0.78055     -3.49032      7.71588         0.013122      0.003842     -0.002286
      0.85809      5.55103      6.63683         0.005950     -0.008940     -0.008123
      0.77677      1.10274      3.14719         0.003720      0.003100      0.005616
      0.85596     -1.86049      9.83906        -0.005418     -0.000388      0.001240
      0.88763      1.45313      6.62500         0.006180      0.010928     -0.008830
      1.52832     -4.92582      9.80970         0.008498      0.002243     -0.002740
      1.92239     -1.10054      7.57013        -0.003191      0.011912      0.005497
      1.99389     -0.54670      4.84651        -0.006794     -0.006972      0.000869
     -2.09958      1.02965     12.22601        -0.007532     -0.002686     -0.005530
     -5.84141     -1.32664      7.22433         0.004488      0.004407     -0.003988
     -1.71026      6.01075      7.13624         0.008732      0.005244      0.003835
      3.40268      1.22597      3.47060         0.000466      0.006739      0.011790
      3.71734      0.90555      6.58359         0.005771      0.001225     -0.004258
      4.56378      3.38560      6.99375         0.008545      0.000254      0.001101
     -4.59897     -1.83745      8.14111         0.002297      0.008489      0.002722
     -1.85560     -0.27144      8.19715         0.007169     -0.000274      0.002222
     -1.85436     -0.32342     11.35989         0.004534     -0.005762     -0.001828
     -0.65470      5.03288      6.36663         0.001848      0.004629     -0.003452
     -0.61697      1.97792      6.46680         0.003587      0.006001     -0.003454
     -0.57430      1.97950      3.35473         0.005897      0.004745      0.002195
      0.73219     -1.93760      8.22868         0.001328      0.004815      0.001230
      0.75840     -1.94341     11.44556         0.004321      0.002452      0.003166
      0.92091     -4.99019      8.31228         0.005335      0.005160     -0.002273
      2.12352      0.27120      3.35635         0.006396      0.003884      0.009040
      4.96085      1.88186      6.45906         0.012541      0.001593     -0.005860
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22816158 eV

  ML energy  without entropy=     -320.22816158  ML energy(sigma->0) =     -320.22816158

      MLFF:  cpu time      0.0100: real time      0.0188
     LOOP+:  cpu time      0.0100: real time      0.0188

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.40735966 E(eV): -.32022816E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      782  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.29906   -13.73226   -12.46450     1.26003    -0.66371     0.21555
  in kB     -26.48280   -27.34545   -24.82091     2.50914    -1.32166     0.42923
  external pressure =      -26.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.22 kB
  Total+kin.   -26.483     -27.345     -24.821       2.509      -1.322       0.429
  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)
 -----------------------------------------------------------------------------------
      2.14340      0.27294      6.57116         0.004851      0.009084     -0.003156
     -4.16115      2.43213      9.31141        -0.086082     -0.042391     -0.067655
      1.31774     -1.86917      4.83846        -0.036509      0.010133     -0.000555
      0.29733     -1.73818      5.22161        -0.009147      0.008178     -0.002292
      1.29855     -2.25974      3.81922        -0.009680      0.001374      0.000123
      1.89412     -2.52817      5.49500        -0.014121     -0.000186      0.001635
     -1.06225      5.11036      4.80500        -0.005223      0.006544     -0.000495
     -4.19830     -3.37848      7.78383         0.003020      0.004262      0.005038
     -3.33209     -0.86373      7.87827        -0.000097      0.007675      0.004355
     -1.70046      0.07988      9.78783         0.008199     -0.000693      0.000332
     -1.72778      1.32955      2.43086         0.007711      0.001176     -0.003760
     -1.67985      1.09537      7.34052         0.009329      0.000963      0.004305
     -1.07703      1.92461      4.89657        -0.003649     -0.000891     -0.000789
     -0.78726      3.53343      6.96988        -0.005464      0.002578     -0.003245
     -0.73780     -1.37005      7.75731        -0.002165     -0.005718     -0.002542
     -0.52384     -1.06098     11.93119         0.002626      0.000011      0.005315
     -4.72289      1.56314      9.79863         0.039144     -0.068430      0.065418
      0.78065     -3.49029      7.71586         0.013017      0.003822     -0.002262
      0.85814      5.55096      6.63677         0.005939     -0.008921     -0.008102
      0.77680      1.10276      3.14723         0.003717      0.003100      0.005534
      0.85592     -1.86050      9.83907        -0.005371     -0.000380      0.001240
      0.88768      1.45322      6.62493         0.006179      0.010898     -0.008789
      1.52839     -4.92580      9.80968         0.008471      0.002262     -0.002730
      1.92236     -1.10045      7.57018        -0.003185      0.011852      0.005463
      1.99384     -0.54675      4.84652        -0.006868     -0.006974      0.000864
     -2.09964      1.02963     12.22597        -0.007532     -0.002680     -0.005496
     -5.84137     -1.32661      7.22430         0.004474      0.004409     -0.003964
     -1.71019      6.01080      7.13627         0.008705      0.005191      0.003848
      3.40269      1.22602      3.47070         0.000456      0.006667      0.011820
      3.71739      0.90556      6.58355         0.005754      0.001208     -0.004268
      4.56384      3.38560      6.99376         0.008503      0.000263      0.001095
     -4.59896     -1.83741      8.14112         0.002293      0.008475      0.002719
     -1.85557     -0.27144      8.19716         0.007144     -0.000251      0.002226
     -1.85434     -0.32345     11.35988         0.004510     -0.005728     -0.001814
     -0.65469      5.03290      6.36661         0.001854      0.004606     -0.003440
     -0.61695      1.97794      6.46679         0.003603      0.005961     -0.003462
     -0.57427      1.97952      3.35474         0.005890      0.004728      0.002157
      0.73220     -1.93758      8.22868         0.001315      0.004797      0.001239
      0.75842     -1.94340     11.44558         0.004313      0.002465      0.003160
      0.92093     -4.99017      8.31227         0.005265      0.005130     -0.002240
      2.12355      0.27122      3.35639         0.006334      0.003825      0.009024
      4.96091      1.88187      6.45904         0.012481      0.001605     -0.005853
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22844556 eV

  ML energy  without entropy=     -320.22844556  ML energy(sigma->0) =     -320.22844556

      MLFF:  cpu time      0.0106: real time      0.0129
     LOOP+:  cpu time      0.0106: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.40917256 E(eV): -.32022845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      783  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.30348   -13.73976   -12.46535     1.25717    -0.66294     0.21646
  in kB     -26.49160   -27.36038   -24.82260     2.50343    -1.32013     0.43104
  external pressure =      -26.22 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.22 kB
  Total+kin.   -26.491     -27.360     -24.822       2.503      -1.320       0.431
  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)
 -----------------------------------------------------------------------------------
      2.14342      0.27298      6.57114         0.004833      0.009027     -0.003166
     -4.16206      2.43168      9.31070        -0.085707     -0.042394     -0.067489
      1.31736     -1.86906      4.83845        -0.036499      0.010106     -0.000547
      0.29695     -1.73784      5.22151        -0.009145      0.008166     -0.002293
      1.29814     -2.25969      3.81922        -0.009672      0.001363      0.000126
      1.89353     -2.52818      5.49507        -0.014113     -0.000181      0.001641
     -1.06229      5.11041      4.80500        -0.005205      0.006544     -0.000492
     -4.19828     -3.37845      7.78387         0.003012      0.004256      0.005032
     -3.33209     -0.86367      7.87830        -0.000090      0.007651      0.004335
     -1.70039      0.07987      9.78783         0.008157     -0.000671      0.000337
     -1.72772      1.32955      2.43083         0.007677      0.001188     -0.003756
     -1.67977      1.09538      7.34055         0.009309      0.000959      0.004282
     -1.07706      1.92461      4.89657        -0.003607     -0.000928     -0.000799
     -0.78730      3.53345      6.96986        -0.005447      0.002558     -0.003261
     -0.73782     -1.37009      7.75729        -0.002156     -0.005683     -0.002510
     -0.52382     -1.06098     11.93124         0.002623      0.000031      0.005288
     -4.72259      1.56260      9.79915         0.039303     -0.068010      0.065238
      0.78076     -3.49026      7.71585         0.012911      0.003801     -0.002239
      0.85819      5.55089      6.63671         0.005928     -0.008902     -0.008080
      0.77683      1.10279      3.14728         0.003713      0.003101      0.005451
      0.85587     -1.86050      9.83908        -0.005323     -0.000371      0.001240
      0.88773      1.45330      6.62486         0.006177      0.010868     -0.008748
      1.52846     -4.92579      9.80966         0.008445      0.002280     -0.002721
      1.92234     -1.10035      7.57022        -0.003180      0.011792      0.005428
      1.99379     -0.54681      4.84653        -0.006941     -0.006975      0.000859
     -2.09970      1.02961     12.22592        -0.007532     -0.002674     -0.005462
     -5.84133     -1.32657      7.22427         0.004459      0.004411     -0.003941
     -1.71012      6.01084      7.13630         0.008678      0.005139      0.003860
      3.40269      1.22608      3.47079         0.000445      0.006596      0.011850
      3.71743      0.90557      6.58352         0.005736      0.001190     -0.004278
      4.56391      3.38560      6.99377         0.008461      0.000272      0.001089
     -4.59894     -1.83737      8.14113         0.002289      0.008462      0.002716
     -1.85554     -0.27145      8.19717         0.007118     -0.000230      0.002231
     -1.85432     -0.32348     11.35987         0.004486     -0.005694     -0.001800
     -0.65469      5.03292      6.36660         0.001859      0.004582     -0.003429
     -0.61694      1.97797      6.46677         0.003620      0.005922     -0.003470
     -0.57424      1.97954      3.35475         0.005883      0.004711      0.002118
      0.73220     -1.93756      8.22869         0.001302      0.004778      0.001248
      0.75844     -1.94339     11.44559         0.004305      0.002477      0.003153
      0.92096     -4.99015      8.31226         0.005196      0.005100     -0.002206
      2.12358      0.27124      3.35643         0.006271      0.003767      0.009009
      4.96097      1.88188      6.45901         0.012421      0.001616     -0.005846
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22872848 eV

  ML energy  without entropy=     -320.22872848  ML energy(sigma->0) =     -320.22872848

      MLFF:  cpu time      0.0102: real time      0.0140
     LOOP+:  cpu time      0.0102: real time      0.0140

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.41098470 E(eV): -.32022873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      784  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.30789   -13.74725   -12.46619     1.25429    -0.66217     0.21736
  in kB     -26.50039   -27.37529   -24.82428     2.49770    -1.31860     0.43284
  external pressure =      -26.23 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.23 kB
  Total+kin.   -26.500     -27.375     -24.824       2.498      -1.319       0.433
  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)
 -----------------------------------------------------------------------------------
      2.14345      0.27303      6.57113         0.004814      0.008969     -0.003175
     -4.16296      2.43124      9.30999        -0.085330     -0.042394     -0.067321
      1.31698     -1.86895      4.83845        -0.036489      0.010079     -0.000539
      0.29656     -1.73750      5.22142        -0.009143      0.008153     -0.002294
      1.29773     -2.25963      3.81923        -0.009663      0.001353      0.000129
      1.89294     -2.52819      5.49514        -0.014104     -0.000176      0.001647
     -1.06234      5.11046      4.80499        -0.005187      0.006544     -0.000488
     -4.19825     -3.37841      7.78391         0.003004      0.004250      0.005025
     -3.33209     -0.86361      7.87834        -0.000084      0.007626      0.004314
     -1.70033      0.07987      9.78783         0.008115     -0.000649      0.000341
     -1.72766      1.32956      2.43080         0.007644      0.001200     -0.003751
     -1.67970      1.09539      7.34059         0.009288      0.000955      0.004259
     -1.07709      1.92460      4.89656        -0.003566     -0.000965     -0.000809
     -0.78735      3.53347      6.96983        -0.005431      0.002538     -0.003277
     -0.73784     -1.37014      7.75727        -0.002147     -0.005649     -0.002478
     -0.52380     -1.06098     11.93128         0.002619      0.000050      0.005261
     -4.72228      1.56206      9.79966         0.039459     -0.067589      0.065056
      0.78086     -3.49023      7.71583         0.012806      0.003781     -0.002216
      0.85823      5.55082      6.63664         0.005917     -0.008883     -0.008058
      0.77686      1.10281      3.14732         0.003710      0.003101      0.005369
      0.85583     -1.86050      9.83909        -0.005276     -0.000362      0.001240
      0.88778      1.45339      6.62479         0.006176      0.010838     -0.008708
      1.52852     -4.92577      9.80964         0.008418      0.002298     -0.002711
      1.92231     -1.10026      7.57026        -0.003174      0.011731      0.005394
      1.99373     -0.54686      4.84654        -0.007015     -0.006977      0.000854
     -2.09976      1.02959     12.22588        -0.007531     -0.002668     -0.005428
     -5.84130     -1.32654      7.22424         0.004444      0.004412     -0.003917
     -1.71006      6.01088      7.13633         0.008650      0.005086      0.003872
      3.40270      1.22613      3.47088         0.000434      0.006524      0.011880
      3.71748      0.90558      6.58349         0.005719      0.001173     -0.004287
      4.56398      3.38560      6.99378         0.008420      0.000281      0.001083
     -4.59893     -1.83733      8.14114         0.002285      0.008447      0.002714
     -1.85551     -0.27145      8.19718         0.007093     -0.000208      0.002235
     -1.85430     -0.32350     11.35987         0.004462     -0.005660     -0.001786
     -0.65468      5.03294      6.36658         0.001865      0.004559     -0.003417
     -0.61692      1.97800      6.46676         0.003636      0.005882     -0.003478
     -0.57422      1.97956      3.35476         0.005877      0.004694      0.002079
      0.73221     -1.93754      8.22870         0.001290      0.004760      0.001257
      0.75845     -1.94337     11.44561         0.004297      0.002490      0.003147
      0.92098     -4.99012      8.31225         0.005128      0.005069     -0.002172
      2.12361      0.27125      3.35647         0.006209      0.003709      0.008993
      4.96102      1.88188      6.45898         0.012361      0.001628     -0.005839
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22901033 eV

  ML energy  without entropy=     -320.22901033  ML energy(sigma->0) =     -320.22901033

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.41279606 E(eV): -.32022901E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      785  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.31231   -13.75473   -12.46702     1.25140    -0.66140     0.21827
  in kB     -26.50918   -27.39019   -24.82592     2.49195    -1.31706     0.43465
  external pressure =      -26.24 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.24 kB
  Total+kin.   -26.509     -27.390     -24.826       2.492      -1.317       0.435
  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)
 -----------------------------------------------------------------------------------
      2.14347      0.27307      6.57112         0.004796      0.008912     -0.003184
     -4.16387      2.43080      9.30929        -0.084952     -0.042393     -0.067151
      1.31659     -1.86885      4.83844        -0.036478      0.010052     -0.000531
      0.29618     -1.73716      5.22132        -0.009141      0.008141     -0.002294
      1.29733     -2.25957      3.81923        -0.009655      0.001342      0.000132
      1.89235     -2.52819      5.49521        -0.014096     -0.000171      0.001653
     -1.06238      5.11051      4.80499        -0.005169      0.006543     -0.000485
     -4.19823     -3.37838      7.78395         0.002995      0.004243      0.005018
     -3.33209     -0.86355      7.87837        -0.000077      0.007602      0.004294
     -1.70026      0.07986      9.78783         0.008074     -0.000628      0.000346
     -1.72760      1.32957      2.43077         0.007611      0.001212     -0.003747
     -1.67963      1.09539      7.34062         0.009268      0.000951      0.004236
     -1.07711      1.92459      4.89655        -0.003524     -0.001002     -0.000820
     -0.78739      3.53349      6.96981        -0.005415      0.002518     -0.003293
     -0.73785     -1.37018      7.75725        -0.002138     -0.005615     -0.002446
     -0.52378     -1.06098     11.93132         0.002616      0.000069      0.005234
     -4.72197      1.56152      9.80018         0.039612     -0.067169      0.064872
      0.78096     -3.49020      7.71581         0.012701      0.003760     -0.002192
      0.85828      5.55075      6.63658         0.005906     -0.008864     -0.008037
      0.77689      1.10283      3.14737         0.003706      0.003101      0.005287
      0.85579     -1.86051      9.83910        -0.005229     -0.000353      0.001240
      0.88783      1.45347      6.62473         0.006174      0.010808     -0.008667
      1.52859     -4.92575      9.80962         0.008392      0.002316     -0.002702
      1.92229     -1.10017      7.57031        -0.003168      0.011671      0.005359
      1.99368     -0.54692      4.84654        -0.007087     -0.006978      0.000849
     -2.09981      1.02957     12.22584        -0.007530     -0.002662     -0.005394
     -5.84126     -1.32650      7.22421         0.004429      0.004414     -0.003894
     -1.70999      6.01092      7.13636         0.008623      0.005034      0.003884
      3.40270      1.22618      3.47097         0.000424      0.006453      0.011910
      3.71752      0.90559      6.58345         0.005702      0.001155     -0.004296
      4.56405      3.38561      6.99378         0.008378      0.000290      0.001077
     -4.59892     -1.83729      8.14115         0.002281      0.008433      0.002711
     -1.85548     -0.27145      8.19719         0.007068     -0.000187      0.002240
     -1.85428     -0.32353     11.35986         0.004438     -0.005626     -0.001772
     -0.65467      5.03296      6.36657         0.001870      0.004535     -0.003406
     -0.61690      1.97802      6.46674         0.003652      0.005843     -0.003485
     -0.57419      1.97958      3.35477         0.005870      0.004677      0.002041
      0.73222     -1.93752      8.22870         0.001277      0.004742      0.001267
      0.75847     -1.94336     11.44562         0.004289      0.002502      0.003140
      0.92100     -4.99010      8.31224         0.005059      0.005038     -0.002138
      2.12364      0.27127      3.35651         0.006147      0.003651      0.008978
      4.96108      1.88189      6.45896         0.012301      0.001640     -0.005831
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22929112 eV

  ML energy  without entropy=     -320.22929112  ML energy(sigma->0) =     -320.22929112

      MLFF:  cpu time      0.0100: real time      0.0169
     LOOP+:  cpu time      0.0100: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.41460665 E(eV): -.32022929E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      786  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.31672   -13.76220   -12.46783     1.24850    -0.66062     0.21918
  in kB     -26.51796   -27.40507   -24.82755     2.48618    -1.31551     0.43646
  external pressure =      -26.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.25 kB
  Total+kin.   -26.518     -27.405     -24.827       2.486      -1.316       0.437
  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)
 -----------------------------------------------------------------------------------
      2.14349      0.27311      6.57110         0.004777      0.008855     -0.003193
     -4.16477      2.43035      9.30858        -0.084573     -0.042390     -0.066980
      1.31621     -1.86874      4.83843        -0.036467      0.010026     -0.000522
      0.29580     -1.73681      5.22123        -0.009138      0.008129     -0.002294
      1.29692     -2.25951      3.81924        -0.009647      0.001332      0.000135
      1.89176     -2.52820      5.49528        -0.014087     -0.000166      0.001659
     -1.06242      5.11056      4.80499        -0.005151      0.006542     -0.000482
     -4.19821     -3.37835      7.78399         0.002987      0.004237      0.005010
     -3.33210     -0.86349      7.87841        -0.000071      0.007577      0.004274
     -1.70020      0.07985      9.78784         0.008033     -0.000607      0.000350
     -1.72753      1.32958      2.43074         0.007577      0.001224     -0.003743
     -1.67955      1.09540      7.34065         0.009247      0.000946      0.004213
     -1.07714      1.92459      4.89655        -0.003482     -0.001038     -0.000830
     -0.78743      3.53351      6.96978        -0.005398      0.002497     -0.003309
     -0.73787     -1.37023      7.75723        -0.002129     -0.005581     -0.002415
     -0.52376     -1.06098     11.93136         0.002613      0.000087      0.005207
     -4.72166      1.56098      9.80069         0.039761     -0.066747      0.064684
      0.78107     -3.49017      7.71579         0.012596      0.003740     -0.002169
      0.85833      5.55068      6.63651         0.005894     -0.008844     -0.008015
      0.77692      1.10286      3.14741         0.003703      0.003101      0.005205
      0.85575     -1.86051      9.83911        -0.005182     -0.000344      0.001240
      0.88787      1.45356      6.62466         0.006172      0.010778     -0.008626
      1.52866     -4.92573      9.80960         0.008365      0.002334     -0.002692
      1.92226     -1.10007      7.57035        -0.003161      0.011611      0.005325
      1.99362     -0.54697      4.84655        -0.007159     -0.006979      0.000844
     -2.09987      1.02955     12.22579        -0.007529     -0.002657     -0.005360
     -5.84123     -1.32647      7.22418         0.004414      0.004415     -0.003870
     -1.70992      6.01096      7.13639         0.008596      0.004982      0.003896
      3.40270      1.22623      3.47107         0.000414      0.006381      0.011939
      3.71757      0.90560      6.58342         0.005684      0.001138     -0.004306
      4.56411      3.38561      6.99379         0.008336      0.000299      0.001071
     -4.59891     -1.83726      8.14117         0.002277      0.008418      0.002708
     -1.85544     -0.27145      8.19720         0.007043     -0.000166      0.002244
     -1.85426     -0.32355     11.35985         0.004415     -0.005593     -0.001758
     -0.65466      5.03298      6.36655         0.001875      0.004511     -0.003394
     -0.61689      1.97805      6.46673         0.003669      0.005803     -0.003493
     -0.57416      1.97960      3.35478         0.005863      0.004660      0.002003
      0.73222     -1.93749      8.22871         0.001265      0.004723      0.001276
      0.75849     -1.94335     11.44563         0.004281      0.002515      0.003134
      0.92103     -4.99008      8.31223         0.004992      0.005008     -0.002105
      2.12367      0.27129      3.35656         0.006085      0.003593      0.008962
      4.96113      1.88190      6.45893         0.012241      0.001651     -0.005823
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22957083 eV

  ML energy  without entropy=     -320.22957083  ML energy(sigma->0) =     -320.22957083

      MLFF:  cpu time      0.0111: real time      0.0121
     LOOP+:  cpu time      0.0111: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.41641647 E(eV): -.32022957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      787  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.32113   -13.76967   -12.46864     1.24559    -0.65984     0.22009
  in kB     -26.52674   -27.41993   -24.82916     2.48038    -1.31397     0.43828
  external pressure =      -26.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.26 kB
  Total+kin.   -26.526     -27.420     -24.829       2.480      -1.314       0.438
  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)
 -----------------------------------------------------------------------------------
      2.14351      0.27315      6.57109         0.004759      0.008797     -0.003202
     -4.16567      2.42991      9.30787        -0.084193     -0.042384     -0.066807
      1.31583     -1.86864      4.83843        -0.036457      0.009999     -0.000515
      0.29541     -1.73647      5.22113        -0.009136      0.008116     -0.002294
      1.29651     -2.25945      3.81924        -0.009638      0.001321      0.000138
      1.89116     -2.52821      5.49535        -0.014078     -0.000161      0.001664
     -1.06246      5.11062      4.80498        -0.005133      0.006541     -0.000479
     -4.19818     -3.37831      7.78403         0.002978      0.004231      0.005002
     -3.33210     -0.86343      7.87844        -0.000065      0.007552      0.004254
     -1.70013      0.07985      9.78784         0.007992     -0.000586      0.000355
     -1.72747      1.32959      2.43071         0.007544      0.001235     -0.003738
     -1.67948      1.09541      7.34069         0.009227      0.000942      0.004190
     -1.07717      1.92458      4.89654        -0.003440     -0.001074     -0.000840
     -0.78748      3.53353      6.96976        -0.005381      0.002477     -0.003324
     -0.73789     -1.37027      7.75721        -0.002119     -0.005547     -0.002383
     -0.52374     -1.06098     11.93140         0.002609      0.000106      0.005180
     -4.72135      1.56045      9.80121         0.039907     -0.066326      0.064494
      0.78117     -3.49014      7.71577         0.012492      0.003719     -0.002145
      0.85838      5.55061      6.63645         0.005883     -0.008825     -0.007993
      0.77695      1.10288      3.14745         0.003700      0.003101      0.005123
      0.85570     -1.86051      9.83912        -0.005135     -0.000335      0.001240
      0.88792      1.45364      6.62459         0.006170      0.010748     -0.008586
      1.52872     -4.92572      9.80958         0.008339      0.002352     -0.002682
      1.92224     -1.09998      7.57039        -0.003155      0.011551      0.005291
      1.99357     -0.54703      4.84656        -0.007231     -0.006979      0.000839
     -2.09993      1.02953     12.22575        -0.007528     -0.002651     -0.005326
     -5.84119     -1.32643      7.22415         0.004399      0.004416     -0.003847
     -1.70985      6.01100      7.13642         0.008568      0.004929      0.003908
      3.40271      1.22629      3.47116         0.000404      0.006310      0.011968
      3.71761      0.90561      6.58338         0.005666      0.001121     -0.004315
      4.56418      3.38561      6.99380         0.008295      0.000308      0.001065
     -4.59890     -1.83722      8.14118         0.002273      0.008403      0.002705
     -1.85541     -0.27145      8.19721         0.007018     -0.000145      0.002248
     -1.85424     -0.32358     11.35984         0.004391     -0.005559     -0.001744
     -0.65465      5.03300      6.36653         0.001881      0.004486     -0.003383
     -0.61687      1.97808      6.46671         0.003685      0.005764     -0.003500
     -0.57414      1.97962      3.35479         0.005856      0.004642      0.001964
      0.73223     -1.93747      8.22871         0.001253      0.004705      0.001285
      0.75851     -1.94334     11.44565         0.004273      0.002527      0.003127
      0.92105     -4.99005      8.31222         0.004924      0.004977     -0.002071
      2.12369      0.27130      3.35660         0.006023      0.003535      0.008946
      4.96119      1.88191      6.45890         0.012181      0.001663     -0.005815
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.22984947 eV

  ML energy  without entropy=     -320.22984947  ML energy(sigma->0) =     -320.22984947

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.41822551 E(eV): -.32022985E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      788  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.32553   -13.77712   -12.46943     1.24267    -0.65906     0.22100
  in kB     -26.53552   -27.43477   -24.83074     2.47456    -1.31241     0.44009
  external pressure =      -26.27 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.27 kB
  Total+kin.   -26.535     -27.435     -24.831       2.475      -1.312       0.440
  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)
 -----------------------------------------------------------------------------------
      2.14354      0.27320      6.57107         0.004740      0.008740     -0.003211
     -4.16656      2.42946      9.30716        -0.083812     -0.042377     -0.066632
      1.31544     -1.86853      4.83842        -0.036445      0.009974     -0.000507
      0.29503     -1.73612      5.22103        -0.009133      0.008104     -0.002293
      1.29611     -2.25940      3.81925        -0.009631      0.001311      0.000140
      1.89057     -2.52822      5.49542        -0.014069     -0.000156      0.001670
     -1.06250      5.11067      4.80498        -0.005115      0.006539     -0.000475
     -4.19816     -3.37828      7.78407         0.002970      0.004224      0.004994
     -3.33210     -0.86337      7.87847        -0.000058      0.007527      0.004234
     -1.70007      0.07984      9.78784         0.007951     -0.000565      0.000360
     -1.72741      1.32960      2.43068         0.007510      0.001246     -0.003733
     -1.67941      1.09542      7.34072         0.009206      0.000937      0.004167
     -1.07720      1.92457      4.89654        -0.003398     -0.001110     -0.000850
     -0.78752      3.53355      6.96973        -0.005365      0.002456     -0.003339
     -0.73790     -1.37032      7.75719        -0.002110     -0.005514     -0.002352
     -0.52372     -1.06098     11.93144         0.002606      0.000124      0.005153
     -4.72104      1.55991      9.80172         0.040049     -0.065904      0.064300
      0.78127     -3.49011      7.71576         0.012387      0.003699     -0.002122
      0.85842      5.55054      6.63639         0.005871     -0.008806     -0.007971
      0.77698      1.10291      3.14749         0.003696      0.003101      0.005041
      0.85566     -1.86051      9.83913        -0.005088     -0.000326      0.001240
      0.88797      1.45373      6.62452         0.006168      0.010717     -0.008545
      1.52879     -4.92570      9.80955         0.008312      0.002370     -0.002672
      1.92221     -1.09989      7.57044        -0.003149      0.011490      0.005256
      1.99351     -0.54708      4.84656        -0.007302     -0.006979      0.000834
     -2.09999      1.02950     12.22571        -0.007526     -0.002645     -0.005291
     -5.84116     -1.32640      7.22411         0.004384      0.004416     -0.003823
     -1.70978      6.01104      7.13645         0.008541      0.004877      0.003920
      3.40271      1.22634      3.47125         0.000394      0.006238      0.011997
      3.71766      0.90562      6.58335         0.005649      0.001104     -0.004324
      4.56425      3.38561      6.99381         0.008253      0.000317      0.001060
     -4.59889     -1.83718      8.14119         0.002269      0.008387      0.002702
     -1.85538     -0.27145      8.19722         0.006993     -0.000125      0.002253
     -1.85422     -0.32360     11.35983         0.004368     -0.005526     -0.001730
     -0.65464      5.03302      6.36652         0.001886      0.004462     -0.003371
     -0.61686      1.97810      6.46670         0.003701      0.005724     -0.003507
     -0.57411      1.97964      3.35480         0.005849      0.004625      0.001926
      0.73223     -1.93745      8.22872         0.001240      0.004686      0.001294
      0.75853     -1.94333     11.44566         0.004265      0.002539      0.003121
      0.92107     -4.99003      8.31221         0.004857      0.004946     -0.002037
      2.12372      0.27132      3.35664         0.005962      0.003478      0.008930
      4.96125      1.88191      6.45888         0.012122      0.001674     -0.005806
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23012703 eV

  ML energy  without entropy=     -320.23012703  ML energy(sigma->0) =     -320.23012703

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.42003376 E(eV): -.32023013E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      789  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.32994   -13.78456   -12.47022     1.23973    -0.65828     0.22192
  in kB     -26.54429   -27.44960   -24.83230     2.46872    -1.31086     0.44191
  external pressure =      -26.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.28 kB
  Total+kin.   -26.544     -27.449     -24.832       2.469      -1.311       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)
 -----------------------------------------------------------------------------------
      2.14356      0.27324      6.57106         0.004722      0.008683     -0.003219
     -4.16746      2.42901      9.30645        -0.083430     -0.042368     -0.066456
      1.31506     -1.86842      4.83842        -0.036434      0.009948     -0.000499
      0.29464     -1.73578      5.22094        -0.009130      0.008092     -0.002293
      1.29570     -2.25934      3.81926        -0.009623      0.001302      0.000143
      1.88997     -2.52822      5.49549        -0.014060     -0.000151      0.001675
     -1.06254      5.11072      4.80497        -0.005097      0.006537     -0.000472
     -4.19813     -3.37824      7.78411         0.002962      0.004218      0.004986
     -3.33210     -0.86331      7.87851        -0.000052      0.007503      0.004215
     -1.70001      0.07984      9.78784         0.007910     -0.000544      0.000364
     -1.72735      1.32961      2.43065         0.007477      0.001257     -0.003728
     -1.67933      1.09542      7.34076         0.009186      0.000932      0.004144
     -1.07723      1.92456      4.89653        -0.003356     -0.001145     -0.000860
     -0.78756      3.53357      6.96971        -0.005348      0.002436     -0.003354
     -0.73792     -1.37036      7.75717        -0.002101     -0.005480     -0.002321
     -0.52370     -1.06097     11.93149         0.002602      0.000142      0.005127
     -4.72073      1.55938      9.80223         0.040188     -0.065482      0.064104
      0.78137     -3.49008      7.71574         0.012283      0.003678     -0.002098
      0.85847      5.55047      6.63632         0.005860     -0.008786     -0.007949
      0.77701      1.10293      3.14754         0.003693      0.003101      0.004960
      0.85562     -1.86052      9.83914        -0.005041     -0.000317      0.001240
      0.88802      1.45382      6.62445         0.006166      0.010687     -0.008504
      1.52886     -4.92568      9.80953         0.008286      0.002387     -0.002662
      1.92219     -1.09980      7.57048        -0.003142      0.011430      0.005222
      1.99346     -0.54714      4.84657        -0.007373     -0.006979      0.000829
     -2.10005      1.02948     12.22567        -0.007524     -0.002640     -0.005257
     -5.84112     -1.32636      7.22408         0.004369      0.004417     -0.003799
     -1.70971      6.01108      7.13648         0.008514      0.004825      0.003932
      3.40271      1.22639      3.47135         0.000384      0.006167      0.012025
      3.71770      0.90563      6.58332         0.005631      0.001087     -0.004333
      4.56431      3.38561      6.99382         0.008212      0.000325      0.001054
     -4.59888     -1.83714      8.14120         0.002265      0.008372      0.002698
     -1.85535     -0.27145      8.19723         0.006969     -0.000104      0.002257
     -1.85420     -0.32363     11.35983         0.004344     -0.005493     -0.001716
     -0.65464      5.03304      6.36650         0.001891      0.004437     -0.003359
     -0.61684      1.97813      6.46668         0.003717      0.005684     -0.003515
     -0.57408      1.97967      3.35481         0.005842      0.004607      0.001888
      0.73224     -1.93743      8.22872         0.001229      0.004667      0.001303
      0.75855     -1.94332     11.44568         0.004257      0.002551      0.003115
      0.92110     -4.99001      8.31220         0.004790      0.004915     -0.002003
      2.12375      0.27134      3.35668         0.005901      0.003420      0.008914
      4.96130      1.88192      6.45885         0.012062      0.001685     -0.005798
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23040350 eV

  ML energy  without entropy=     -320.23040350  ML energy(sigma->0) =     -320.23040350

      MLFF:  cpu time      0.0100: real time      0.0194
     LOOP+:  cpu time      0.0100: real time      0.0194

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.42184123 E(eV): -.32023040E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      790  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.33434   -13.79200   -12.47099     1.23679    -0.65750     0.22283
  in kB     -26.55306   -27.46440   -24.83384     2.46286    -1.30930     0.44373
  external pressure =      -26.28 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.28 kB
  Total+kin.   -26.553     -27.464     -24.834       2.463      -1.309       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)
 -----------------------------------------------------------------------------------
      2.14358      0.27328      6.57104         0.004704      0.008626     -0.003228
     -4.16835      2.42856      9.30574        -0.083047     -0.042357     -0.066277
      1.31467     -1.86832      4.83841        -0.036423      0.009923     -0.000491
      0.29425     -1.73544      5.22084        -0.009127      0.008080     -0.002292
      1.29529     -2.25929      3.81926        -0.009615      0.001292      0.000146
      1.88938     -2.52823      5.49556        -0.014050     -0.000146      0.001680
     -1.06258      5.11077      4.80497        -0.005079      0.006534     -0.000469
     -4.19811     -3.37821      7.78415         0.002953      0.004211      0.004978
     -3.33210     -0.86325      7.87854        -0.000045      0.007478      0.004195
     -1.69994      0.07983      9.78785         0.007870     -0.000524      0.000369
     -1.72729      1.32962      2.43062         0.007443      0.001268     -0.003723
     -1.67926      1.09543      7.34079         0.009165      0.000927      0.004121
     -1.07725      1.92456      4.89652        -0.003314     -0.001181     -0.000870
     -0.78760      3.53359      6.96968        -0.005331      0.002415     -0.003369
     -0.73794     -1.37041      7.75716        -0.002092     -0.005447     -0.002290
     -0.52368     -1.06097     11.93153         0.002599      0.000160      0.005101
     -4.72041      1.55886      9.80275         0.040323     -0.065060      0.063906
      0.78147     -3.49005      7.71572         0.012180      0.003657     -0.002075
      0.85852      5.55040      6.63626         0.005848     -0.008766     -0.007927
      0.77704      1.10296      3.14758         0.003690      0.003100      0.004878
      0.85558     -1.86052      9.83915        -0.004994     -0.000307      0.001240
      0.88807      1.45390      6.62438         0.006164      0.010656     -0.008463
      1.52892     -4.92566      9.80951         0.008260      0.002404     -0.002652
      1.92216     -1.09970      7.57052        -0.003136      0.011370      0.005188
      1.99340     -0.54719      4.84658        -0.007443     -0.006979      0.000824
     -2.10011      1.02946     12.22562        -0.007522     -0.002634     -0.005223
     -5.84109     -1.32633      7.22405         0.004354      0.004418     -0.003776
     -1.70965      6.01112      7.13651         0.008486      0.004773      0.003943
      3.40272      1.22644      3.47144         0.000375      0.006096      0.012053
      3.71775      0.90564      6.58328         0.005613      0.001070     -0.004342
      4.56438      3.38562      6.99383         0.008170      0.000334      0.001048
     -4.59887     -1.83710      8.14122         0.002261      0.008356      0.002695
     -1.85532     -0.27145      8.19724         0.006944     -0.000084      0.002261
     -1.85418     -0.32366     11.35982         0.004321     -0.005460     -0.001702
     -0.65463      5.03306      6.36649         0.001896      0.004412     -0.003347
     -0.61682      1.97816      6.46666         0.003733      0.005644     -0.003521
     -0.57406      1.97969      3.35482         0.005835      0.004589      0.001850
      0.73224     -1.93741      8.22873         0.001217      0.004648      0.001312
      0.75857     -1.94331     11.44569         0.004249      0.002562      0.003108
      0.92112     -4.98999      8.31219         0.004724      0.004884     -0.001968
      2.12378      0.27135      3.35672         0.005840      0.003363      0.008898
      4.96136      1.88193      6.45883         0.012002      0.001696     -0.005789
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23067887 eV

  ML energy  without entropy=     -320.23067887  ML energy(sigma->0) =     -320.23067887

      MLFF:  cpu time      0.0099: real time      0.0155
     LOOP+:  cpu time      0.0099: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.42364790 E(eV): -.32023068E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      791  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.33874   -13.79942   -12.47175     1.23383    -0.65671     0.22375
  in kB     -26.56182   -27.47919   -24.83536     2.45697    -1.30773     0.44555
  external pressure =      -26.29 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.29 kB
  Total+kin.   -26.562     -27.479     -24.835       2.457      -1.308       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)
 -----------------------------------------------------------------------------------
      2.14360      0.27332      6.57103         0.004685      0.008569     -0.003236
     -4.16924      2.42811      9.30504        -0.082663     -0.042344     -0.066098
      1.31429     -1.86821      4.83841        -0.036411      0.009898     -0.000483
      0.29386     -1.73509      5.22074        -0.009124      0.008068     -0.002291
      1.29488     -2.25923      3.81927        -0.009608      0.001283      0.000148
      1.88878     -2.52824      5.49563        -0.014041     -0.000142      0.001685
     -1.06262      5.11082      4.80497        -0.005060      0.006531     -0.000466
     -4.19809     -3.37818      7.78419         0.002945      0.004204      0.004969
     -3.33210     -0.86319      7.87858        -0.000039      0.007452      0.004176
     -1.69988      0.07983      9.78785         0.007830     -0.000504      0.000374
     -1.72723      1.32963      2.43059         0.007409      0.001279     -0.003717
     -1.67919      1.09544      7.34082         0.009144      0.000922      0.004098
     -1.07728      1.92455      4.89652        -0.003272     -0.001216     -0.000880
     -0.78765      3.53361      6.96965        -0.005315      0.002395     -0.003383
     -0.73796     -1.37045      7.75714        -0.002083     -0.005414     -0.002259
     -0.52366     -1.06097     11.93157         0.002595      0.000178      0.005074
     -4.72009      1.55833      9.80326         0.040455     -0.064638      0.063704
      0.78157     -3.49002      7.71571         0.012076      0.003636     -0.002051
      0.85856      5.55033      6.63620         0.005836     -0.008746     -0.007905
      0.77707      1.10298      3.14762         0.003687      0.003100      0.004797
      0.85554     -1.86052      9.83916        -0.004947     -0.000298      0.001240
      0.88812      1.45399      6.62431         0.006162      0.010625     -0.008422
      1.52899     -4.92564      9.80949         0.008234      0.002421     -0.002641
      1.92214     -1.09961      7.57056        -0.003129      0.011309      0.005154
      1.99334     -0.54725      4.84658        -0.007512     -0.006979      0.000820
     -2.10017      1.02944     12.22558        -0.007520     -0.002629     -0.005188
     -5.84105     -1.32629      7.22402         0.004339      0.004418     -0.003752
     -1.70958      6.01116      7.13654         0.008459      0.004721      0.003955
      3.40272      1.22649      3.47154         0.000366      0.006025      0.012081
      3.71779      0.90565      6.58325         0.005596      0.001053     -0.004350
      4.56444      3.38562      6.99384         0.008129      0.000342      0.001042
     -4.59886     -1.83707      8.14123         0.002257      0.008339      0.002692
     -1.85528     -0.27145      8.19725         0.006919     -0.000065      0.002266
     -1.85416     -0.32368     11.35981         0.004297     -0.005427     -0.001688
     -0.65462      5.03308      6.36647         0.001901      0.004387     -0.003335
     -0.61681      1.97818      6.46665         0.003749      0.005604     -0.003528
     -0.57403      1.97971      3.35483         0.005828      0.004572      0.001812
      0.73225     -1.93739      8.22874         0.001205      0.004629      0.001321
      0.75859     -1.94330     11.44570         0.004241      0.002574      0.003102
      0.92114     -4.98996      8.31218         0.004658      0.004853     -0.001934
      2.12380      0.27137      3.35676         0.005780      0.003306      0.008882
      4.96141      1.88194      6.45880         0.011943      0.001706     -0.005780
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23095316 eV

  ML energy  without entropy=     -320.23095316  ML energy(sigma->0) =     -320.23095316

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.42545378 E(eV): -.32023095E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      792  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.34314   -13.80684   -12.47250     1.23087    -0.65593     0.22466
  in kB     -26.57058   -27.49395   -24.83685     2.45106    -1.30616     0.44738
  external pressure =      -26.30 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.30 kB
  Total+kin.   -26.570     -27.494     -24.837       2.451      -1.306       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)
 -----------------------------------------------------------------------------------
      2.14363      0.27336      6.57101         0.004667      0.008512     -0.003243
     -4.17013      2.42766      9.30433        -0.082278     -0.042330     -0.065916
      1.31390     -1.86811      4.83840        -0.036399      0.009873     -0.000476
      0.29348     -1.73475      5.22064        -0.009121      0.008056     -0.002290
      1.29447     -2.25917      3.81927        -0.009600      0.001274      0.000151
      1.88818     -2.52824      5.49570        -0.014031     -0.000137      0.001689
     -1.06266      5.11088      4.80496        -0.005042      0.006528     -0.000462
     -4.19806     -3.37814      7.78423         0.002936      0.004197      0.004960
     -3.33210     -0.86313      7.87861        -0.000033      0.007427      0.004156
     -1.69982      0.07983      9.78785         0.007790     -0.000484      0.000378
     -1.72717      1.32964      2.43056         0.007375      0.001289     -0.003711
     -1.67911      1.09545      7.34085         0.009123      0.000916      0.004074
     -1.07731      1.92454      4.89651        -0.003230     -0.001250     -0.000890
     -0.78769      3.53363      6.96963        -0.005298      0.002374     -0.003397
     -0.73797     -1.37049      7.75712        -0.002073     -0.005381     -0.002228
     -0.52364     -1.06097     11.93161         0.002591      0.000195      0.005048
     -4.71977      1.55781      9.80377         0.040584     -0.064215      0.063500
      0.78167     -3.48999      7.71569         0.011973      0.003615     -0.002028
      0.85861      5.55026      6.63613         0.005824     -0.008727     -0.007883
      0.77709      1.10301      3.14766         0.003684      0.003100      0.004716
      0.85550     -1.86052      9.83917        -0.004901     -0.000288      0.001240
      0.88817      1.45407      6.62425         0.006159      0.010594     -0.008381
      1.52905     -4.92562      9.80947         0.008207      0.002438     -0.002631
      1.92211     -1.09952      7.57060        -0.003122      0.011249      0.005120
      1.99328     -0.54731      4.84659        -0.007582     -0.006978      0.000815
     -2.10023      1.02942     12.22554        -0.007517     -0.002623     -0.005154
     -5.84102     -1.32626      7.22399         0.004324      0.004418     -0.003729
     -1.70951      6.01120      7.13658         0.008431      0.004670      0.003966
      3.40272      1.22654      3.47164         0.000356      0.005954      0.012108
      3.71784      0.90566      6.58321         0.005578      0.001037     -0.004359
      4.56451      3.38562      6.99384         0.008087      0.000351      0.001037
     -4.59885     -1.83703      8.14124         0.002253      0.008323      0.002688
     -1.85525     -0.27145      8.19726         0.006895     -0.000045      0.002270
     -1.85414     -0.32371     11.35980         0.004274     -0.005394     -0.001674
     -0.65461      5.03310      6.36646         0.001906      0.004362     -0.003323
     -0.61679      1.97821      6.46663         0.003764      0.005564     -0.003535
     -0.57400      1.97973      3.35484         0.005821      0.004554      0.001773
      0.73226     -1.93737      8.22874         0.001193      0.004610      0.001330
      0.75861     -1.94328     11.44572         0.004232      0.002585      0.003096
      0.92116     -4.98994      8.31217         0.004592      0.004822     -0.001900
      2.12383      0.27138      3.35680         0.005720      0.003249      0.008866
      4.96147      1.88194      6.45877         0.011883      0.001717     -0.005771
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23122634 eV

  ML energy  without entropy=     -320.23122634  ML energy(sigma->0) =     -320.23122634

      MLFF:  cpu time      0.0102: real time      0.0216
     LOOP+:  cpu time      0.0102: real time      0.0216

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.42725886 E(eV): -.32023123E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      793  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.34754   -13.81425   -12.47324     1.22789    -0.65514     0.22558
  in kB     -26.57933   -27.50870   -24.83833     2.44513    -1.30459     0.44920
  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.   -26.579     -27.509     -24.838       2.445      -1.305       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)
 -----------------------------------------------------------------------------------
      2.14365      0.27340      6.57099         0.004649      0.008455     -0.003251
     -4.17102      2.42721      9.30362        -0.081892     -0.042313     -0.065733
      1.31351     -1.86800      4.83840        -0.036387      0.009849     -0.000468
      0.29309     -1.73440      5.22055        -0.009117      0.008044     -0.002288
      1.29406     -2.25912      3.81928        -0.009593      0.001265      0.000153
      1.88758     -2.52825      5.49577        -0.014021     -0.000132      0.001693
     -1.06270      5.11093      4.80496        -0.005024      0.006525     -0.000459
     -4.19804     -3.37811      7.78427         0.002928      0.004190      0.004950
     -3.33210     -0.86307      7.87864        -0.000027      0.007402      0.004137
     -1.69975      0.07982      9.78786         0.007750     -0.000464      0.000383
     -1.72711      1.32965      2.43053         0.007342      0.001300     -0.003705
     -1.67904      1.09545      7.34089         0.009103      0.000911      0.004051
     -1.07733      1.92453      4.89650        -0.003187     -0.001285     -0.000900
     -0.78773      3.53365      6.96960        -0.005281      0.002354     -0.003411
     -0.73799     -1.37054      7.75710        -0.002064     -0.005348     -0.002197
     -0.52362     -1.06097     11.93165         0.002588      0.000212      0.005022
     -4.71945      1.55728      9.80428         0.040709     -0.063792      0.063293
      0.78176     -3.48996      7.71567         0.011870      0.003594     -0.002004
      0.85866      5.55019      6.63607         0.005812     -0.008706     -0.007861
      0.77712      1.10303      3.14770         0.003680      0.003099      0.004635
      0.85546     -1.86053      9.83918        -0.004854     -0.000279      0.001240
      0.88822      1.45416      6.62418         0.006157      0.010563     -0.008340
      1.52912     -4.92560      9.80945         0.008181      0.002455     -0.002621
      1.92209     -1.09943      7.57065        -0.003115      0.011188      0.005086
      1.99322     -0.54736      4.84660        -0.007650     -0.006976      0.000810
     -2.10029      1.02940     12.22550        -0.007515     -0.002618     -0.005119
     -5.84098     -1.32622      7.22396         0.004309      0.004418     -0.003705
     -1.70944      6.01124      7.13661         0.008404      0.004618      0.003977
      3.40273      1.22659      3.47173         0.000347      0.005883      0.012135
      3.71788      0.90566      6.58318         0.005560      0.001020     -0.004368
      4.56458      3.38562      6.99385         0.008046      0.000359      0.001031
     -4.59884     -1.83699      8.14125         0.002250      0.008306      0.002685
     -1.85522     -0.27145      8.19727         0.006870     -0.000026      0.002274
     -1.85412     -0.32373     11.35979         0.004251     -0.005362     -0.001659
     -0.65460      5.03312      6.36644         0.001911      0.004336     -0.003311
     -0.61677      1.97823      6.46662         0.003780      0.005524     -0.003541
     -0.57398      1.97975      3.35485         0.005814      0.004536      0.001736
      0.73226     -1.93735      8.22875         0.001182      0.004591      0.001339
      0.75863     -1.94327     11.44573         0.004224      0.002596      0.003089
      0.92118     -4.98992      8.31216         0.004527      0.004791     -0.001866
      2.12386      0.27140      3.35684         0.005660      0.003192      0.008849
      4.96152      1.88195      6.45875         0.011824      0.001727     -0.005761
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23149843 eV

  ML energy  without entropy=     -320.23149843  ML energy(sigma->0) =     -320.23149843

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.42906314 E(eV): -.32023150E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      794  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35193   -13.82164   -12.47397     1.22490    -0.65435     0.22650
  in kB     -26.58808   -27.52343   -24.83978     2.43918    -1.30302     0.45103
  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.   -26.588     -27.523     -24.840       2.439      -1.303       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)
 -----------------------------------------------------------------------------------
      2.14367      0.27344      6.57098         0.004630      0.008398     -0.003258
     -4.17190      2.42676      9.30292        -0.081505     -0.042294     -0.065549
      1.31312     -1.86790      4.83839        -0.036375      0.009825     -0.000460
      0.29270     -1.73406      5.22045        -0.009114      0.008032     -0.002287
      1.29365     -2.25906      3.81929        -0.009586      0.001256      0.000156
      1.88698     -2.52826      5.49584        -0.014011     -0.000127      0.001698
     -1.06274      5.11098      4.80496        -0.005005      0.006521     -0.000456
     -4.19802     -3.37808      7.78431         0.002919      0.004182      0.004941
     -3.33210     -0.86301      7.87868        -0.000020      0.007377      0.004118
     -1.69969      0.07982      9.78786         0.007710     -0.000445      0.000387
     -1.72706      1.32966      2.43050         0.007308      0.001310     -0.003699
     -1.67897      1.09546      7.34092         0.009082      0.000905      0.004027
     -1.07736      1.92452      4.89649        -0.003145     -0.001319     -0.000910
     -0.78778      3.53367      6.96957        -0.005264      0.002333     -0.003425
     -0.73801     -1.37058      7.75708        -0.002055     -0.005315     -0.002166
     -0.52360     -1.06097     11.93169         0.002584      0.000230      0.004996
     -4.71913      1.55676      9.80479         0.040830     -0.063369      0.063083
      0.78186     -3.48993      7.71566         0.011767      0.003573     -0.001981
      0.85870      5.55012      6.63601         0.005800     -0.008686     -0.007838
      0.77715      1.10306      3.14773         0.003677      0.003099      0.004555
      0.85542     -1.86053      9.83919        -0.004808     -0.000269      0.001240
      0.88827      1.45424      6.62411         0.006155      0.010532     -0.008299
      1.52919     -4.92558      9.80943         0.008155      0.002472     -0.002610
      1.92206     -1.09934      7.57069        -0.003108      0.011127      0.005052
      1.99316     -0.54742      4.84660        -0.007718     -0.006975      0.000806
     -2.10035      1.02938     12.22546        -0.007511     -0.002613     -0.005085
     -5.84095     -1.32619      7.22393         0.004294      0.004417     -0.003682
     -1.70937      6.01127      7.13664         0.008376      0.004566      0.003989
      3.40273      1.22664      3.47183         0.000339      0.005812      0.012162
      3.71793      0.90567      6.58314         0.005542      0.001004     -0.004376
      4.56464      3.38563      6.99386         0.008005      0.000367      0.001026
     -4.59883     -1.83695      8.14126         0.002246      0.008289      0.002681
     -1.85519     -0.27145      8.19728         0.006845     -0.000007      0.002279
     -1.85410     -0.32375     11.35979         0.004228     -0.005329     -0.001645
     -0.65459      5.03314      6.36643         0.001916      0.004310     -0.003298
     -0.61675      1.97826      6.46660         0.003796      0.005484     -0.003548
     -0.57395      1.97977      3.35485         0.005807      0.004518      0.001698
      0.73227     -1.93732      8.22875         0.001171      0.004572      0.001347
      0.75865     -1.94326     11.44575         0.004216      0.002607      0.003083
      0.92121     -4.98990      8.31216         0.004462      0.004759     -0.001832
      2.12388      0.27142      3.35688         0.005600      0.003135      0.008833
      4.96158      1.88196      6.45872         0.011765      0.001737     -0.005752
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23176940 eV

  ML energy  without entropy=     -320.23176940  ML energy(sigma->0) =     -320.23176940

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.43086662 E(eV): -.32023177E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      795  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.35632   -13.82903   -12.47469     1.22190    -0.65355     0.22742
  in kB     -26.59682   -27.53814   -24.84121     2.43321    -1.30144     0.45286
  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.   -26.597     -27.538     -24.841       2.433      -1.301       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)
 -----------------------------------------------------------------------------------
      2.14369      0.27348      6.57096         0.004612      0.008340     -0.003265
     -4.17278      2.42631      9.30221        -0.081117     -0.042273     -0.065362
      1.31273     -1.86779      4.83839        -0.036362      0.009801     -0.000453
      0.29231     -1.73371      5.22035        -0.009110      0.008021     -0.002285
      1.29324     -2.25901      3.81929        -0.009579      0.001247      0.000158
      1.88638     -2.52826      5.49591        -0.014001     -0.000122      0.001701
     -1.06278      5.11103      4.80495        -0.004986      0.006516     -0.000452
     -4.19799     -3.37804      7.78435         0.002911      0.004175      0.004931
     -3.33210     -0.86295      7.87871        -0.000014      0.007352      0.004100
     -1.69963      0.07981      9.78786         0.007671     -0.000425      0.000392
     -1.72700      1.32967      2.43047         0.007274      0.001320     -0.003693
     -1.67889      1.09547      7.34095         0.009061      0.000899      0.004004
     -1.07739      1.92451      4.89649        -0.003103     -0.001353     -0.000920
     -0.78782      3.53369      6.96954        -0.005247      0.002312     -0.003439
     -0.73802     -1.37062      7.75706        -0.002045     -0.005282     -0.002135
     -0.52357     -1.06097     11.93173         0.002580      0.000246      0.004971
     -4.71880      1.55625      9.80530         0.040948     -0.062946      0.062871
      0.78196     -3.48990      7.71564         0.011664      0.003551     -0.001957
      0.85875      5.55005      6.63594         0.005787     -0.008666     -0.007816
      0.77718      1.10308      3.14777         0.003674      0.003098      0.004474
      0.85538     -1.86053      9.83920        -0.004762     -0.000260      0.001240
      0.88832      1.45433      6.62404         0.006152      0.010500     -0.008257
      1.52925     -4.92557      9.80941         0.008129      0.002488     -0.002599
      1.92204     -1.09925      7.57073        -0.003101      0.011067      0.005018
      1.99310     -0.54747      4.84661        -0.007786     -0.006973      0.000801
     -2.10041      1.02936     12.22541        -0.007508     -0.002607     -0.005050
     -5.84091     -1.32615      7.22390         0.004279      0.004417     -0.003658
     -1.70931      6.01131      7.13667         0.008349      0.004515      0.004000
      3.40273      1.22668      3.47193         0.000330      0.005741      0.012188
      3.71797      0.90568      6.58311         0.005524      0.000987     -0.004384
      4.56471      3.38563      6.99387         0.007964      0.000376      0.001020
     -4.59882     -1.83691      8.14128         0.002242      0.008271      0.002677
     -1.85516     -0.27145      8.19729         0.006821      0.000012      0.002283
     -1.85408     -0.32378     11.35978         0.004205     -0.005297     -0.001631
     -0.65458      5.03316      6.36641         0.001921      0.004284     -0.003286
     -0.61674      1.97828      6.46658         0.003811      0.005444     -0.003554
     -0.57392      1.97979      3.35486         0.005801      0.004500      0.001660
      0.73227     -1.93730      8.22876         0.001159      0.004552      0.001356
      0.75867     -1.94325     11.44576         0.004207      0.002618      0.003077
      0.92123     -4.98987      8.31215         0.004397      0.004728     -0.001797
      2.12391      0.27143      3.35692         0.005541      0.003079      0.008816
      4.96163      1.88197      6.45869         0.011705      0.001748     -0.005742
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23203926 eV

  ML energy  without entropy=     -320.23203926  ML energy(sigma->0) =     -320.23203926

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.43266928 E(eV): -.32023204E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      796  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36070   -13.83639   -12.47537     1.21890    -0.65274     0.22835
  in kB     -26.60554   -27.55279   -24.84256     2.42724    -1.29981     0.45472
  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.   -26.605     -27.553     -24.842       2.427      -1.300       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)
 -----------------------------------------------------------------------------------
      2.14372      0.27352      6.57095         0.004594      0.008283     -0.003272
     -4.17366      2.42585      9.30151        -0.080725     -0.042247     -0.065169
      1.31234     -1.86768      4.83838        -0.036350      0.009778     -0.000445
      0.29191     -1.73337      5.22025        -0.009107      0.008009     -0.002283
      1.29283     -2.25895      3.81930        -0.009572      0.001239      0.000160
      1.88578     -2.52827      5.49599        -0.013990     -0.000118      0.001705
     -1.06282      5.11109      4.80495        -0.004968      0.006512     -0.000449
     -4.19797     -3.37801      7.78439         0.002903      0.004167      0.004920
     -3.33210     -0.86289      7.87874        -0.000008      0.007326      0.004081
     -1.69957      0.07981      9.78786         0.007632     -0.000406      0.000397
     -1.72694      1.32968      2.43044         0.007240      0.001330     -0.003687
     -1.67882      1.09548      7.34099         0.009040      0.000893      0.003980
     -1.07741      1.92450      4.89648        -0.003060     -0.001387     -0.000929
     -0.78786      3.53371      6.96952        -0.005230      0.002291     -0.003452
     -0.73804     -1.37067      7.75705        -0.002036     -0.005250     -0.002105
     -0.52355     -1.06097     11.93177         0.002576      0.000263      0.004945
     -4.71847      1.55573      9.80581         0.041063     -0.062522      0.062656
      0.78205     -3.48987      7.71562         0.011562      0.003530     -0.001934
      0.85880      5.54998      6.63588         0.005775     -0.008646     -0.007794
      0.77721      1.10311      3.14781         0.003671      0.003098      0.004394
      0.85534     -1.86053      9.83921        -0.004715     -0.000250      0.001240
      0.88837      1.45441      6.62398         0.006149      0.010469     -0.008216
      1.52932     -4.92555      9.80938         0.008103      0.002504     -0.002588
      1.92201     -1.09916      7.57077        -0.003093      0.011006      0.004984
      1.99304     -0.54753      4.84662        -0.007853     -0.006971      0.000797
     -2.10047      1.02934     12.22537        -0.007505     -0.002602     -0.005016
     -5.84088     -1.32612      7.22387         0.004264      0.004416     -0.003635
     -1.70924      6.01135      7.13670         0.008322      0.004464      0.004010
      3.40273      1.22673      3.47202         0.000321      0.005671      0.012214
      3.71802      0.90569      6.58307         0.005506      0.000971     -0.004392
      4.56477      3.38563      6.99388         0.007923      0.000384      0.001014
     -4.59881     -1.83687      8.14129         0.002238      0.008253      0.002674
     -1.85513     -0.27145      8.19730         0.006797      0.000030      0.002287
     -1.85406     -0.32380     11.35977         0.004182     -0.005265     -0.001616
     -0.65458      5.03318      6.36640         0.001926      0.004258     -0.003274
     -0.61672      1.97831      6.46657         0.003827      0.005404     -0.003560
     -0.57390      1.97981      3.35487         0.005794      0.004482      0.001622
      0.73228     -1.93728      8.22877         0.001146      0.004529      0.001360
      0.75869     -1.94324     11.44578         0.004199      0.002628      0.003070
      0.92125     -4.98985      8.31214         0.004333      0.004696     -0.001763
      2.12394      0.27145      3.35696         0.005482      0.003023      0.008800
      4.96168      1.88197      6.45867         0.011646      0.001758     -0.005732
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23230800 eV

  ML energy  without entropy=     -320.23230800  ML energy(sigma->0) =     -320.23230800

      MLFF:  cpu time      0.0113: real time      0.0118
     LOOP+:  cpu time      0.0113: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.43447113 E(eV): -.32023231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      797  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36508   -13.84375   -12.47607     1.21588    -0.65194     0.22927
  in kB     -26.61427   -27.56746   -24.84395     2.42122    -1.29822     0.45656
  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.   -26.614     -27.567     -24.844       2.421      -1.298       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)
 -----------------------------------------------------------------------------------
      2.14374      0.27356      6.57093         0.004576      0.008226     -0.003279
     -4.17454      2.42540      9.30080        -0.080335     -0.042222     -0.064978
      1.31195     -1.86758      4.83838        -0.036337      0.009755     -0.000437
      0.29152     -1.73302      5.22015        -0.009103      0.007998     -0.002281
      1.29242     -2.25890      3.81931        -0.009565      0.001231      0.000163
      1.88517     -2.52827      5.49606        -0.013979     -0.000113      0.001709
     -1.06287      5.11114      4.80494        -0.004949      0.006507     -0.000446
     -4.19795     -3.37798      7.78443         0.002894      0.004159      0.004910
     -3.33210     -0.86283      7.87878        -0.000002      0.007301      0.004062
     -1.69950      0.07981      9.78787         0.007593     -0.000388      0.000401
     -1.72688      1.32969      2.43041         0.007206      0.001339     -0.003680
     -1.67875      1.09548      7.34102         0.009019      0.000887      0.003956
     -1.07744      1.92449      4.89647        -0.003018     -0.001420     -0.000939
     -0.78790      3.53373      6.96949        -0.005212      0.002270     -0.003465
     -0.73806     -1.37071      7.75703        -0.002026     -0.005218     -0.002074
     -0.52353     -1.06096     11.93181         0.002572      0.000280      0.004919
     -4.71814      1.55522      9.80632         0.041175     -0.062098      0.062438
      0.78215     -3.48984      7.71561         0.011459      0.003509     -0.001910
      0.85884      5.54991      6.63582         0.005763     -0.008625     -0.007771
      0.77724      1.10313      3.14785         0.003668      0.003097      0.004313
      0.85530     -1.86054      9.83922        -0.004669     -0.000240      0.001240
      0.88842      1.45450      6.62391         0.006147      0.010437     -0.008175
      1.52938     -4.92553      9.80936         0.008077      0.002520     -0.002578
      1.92199     -1.09907      7.57081        -0.003086      0.010945      0.004951
      1.99298     -0.54759      4.84662        -0.007919     -0.006969      0.000792
     -2.10053      1.02931     12.22533        -0.007501     -0.002597     -0.004981
     -5.84085     -1.32608      7.22384         0.004249      0.004415     -0.003611
     -1.70917      6.01139      7.13673         0.008294      0.004412      0.004021
      3.40274      1.22678      3.47212         0.000313      0.005600      0.012240
      3.71806      0.90570      6.58304         0.005488      0.000954     -0.004400
      4.56484      3.38564      6.99389         0.007882      0.000392      0.001009
     -4.59880     -1.83684      8.14130         0.002234      0.008235      0.002670
     -1.85509     -0.27145      8.19731         0.006772      0.000048      0.002291
     -1.85405     -0.32383     11.35976         0.004159     -0.005233     -0.001602
     -0.65457      5.03320      6.36638         0.001931      0.004232     -0.003261
     -0.61670      1.97834      6.46655         0.003842      0.005364     -0.003566
     -0.57387      1.97983      3.35488         0.005787      0.004464      0.001584
      0.73228     -1.93726      8.22877         0.001135      0.004509      0.001369
      0.75871     -1.94323     11.44579         0.004190      0.002639      0.003064
      0.92127     -4.98983      8.31213         0.004269      0.004665     -0.001729
      2.12396      0.27146      3.35700         0.005423      0.002967      0.008783
      4.96174      1.88198      6.45864         0.011587      0.001767     -0.005721
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23257562 eV

  ML energy  without entropy=     -320.23257562  ML energy(sigma->0) =     -320.23257562

      MLFF:  cpu time      0.0100: real time      0.0197
     LOOP+:  cpu time      0.0100: real time      0.0197

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.43627216 E(eV): -.32023258E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      798  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.36946   -13.85114   -12.47676     1.21285    -0.65116     0.23019
  in kB     -26.62299   -27.58216   -24.84533     2.41518    -1.29667     0.45839
  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.   -26.623     -27.582     -24.845       2.415      -1.297       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)
 -----------------------------------------------------------------------------------
      2.14376      0.27360      6.57092         0.004558      0.008169     -0.003285
     -4.17541      2.42494      9.30010        -0.079944     -0.042195     -0.064785
      1.31156     -1.86747      4.83837        -0.036323      0.009733     -0.000430
      0.29113     -1.73268      5.22005        -0.009099      0.007986     -0.002278
      1.29200     -2.25885      3.81931        -0.009559      0.001223      0.000165
      1.88457     -2.52828      5.49613        -0.013969     -0.000108      0.001712
     -1.06291      5.11119      4.80494        -0.004930      0.006501     -0.000443
     -4.19792     -3.37794      7.78447         0.002886      0.004152      0.004899
     -3.33210     -0.86277      7.87881         0.000004      0.007275      0.004044
     -1.69944      0.07980      9.78787         0.007554     -0.000369      0.000406
     -1.72682      1.32970      2.43038         0.007172      0.001348     -0.003673
     -1.67867      1.09549      7.34105         0.008998      0.000886      0.003936
     -1.07746      1.92448      4.89647        -0.002975     -0.001453     -0.000948
     -0.78795      3.53375      6.96946        -0.005195      0.002250     -0.003478
     -0.73807     -1.37075      7.75701        -0.002017     -0.005186     -0.002044
     -0.52351     -1.06096     11.93185         0.002568      0.000296      0.004894
     -4.71781      1.55471      9.80683         0.041283     -0.061674      0.062217
      0.78224     -3.48981      7.71559         0.011357      0.003487     -0.001887
      0.85889      5.54984      6.63575         0.005750     -0.008605     -0.007749
      0.77727      1.10316      3.14788         0.003665      0.003096      0.004233
      0.85526     -1.86054      9.83923        -0.004623     -0.000231      0.001239
      0.88846      1.45458      6.62384         0.006144      0.010405     -0.008133
      1.52945     -4.92551      9.80934         0.008051      0.002536     -0.002567
      1.92196     -1.09898      7.57085        -0.003078      0.010884      0.004917
      1.99292     -0.54764      4.84663        -0.007985     -0.006966      0.000788
     -2.10059      1.02929     12.22529        -0.007497     -0.002592     -0.004946
     -5.84081     -1.32605      7.22381         0.004234      0.004414     -0.003588
     -1.70910      6.01142      7.13677         0.008267      0.004361      0.004032
      3.40274      1.22682      3.47222         0.000305      0.005529      0.012265
      3.71811      0.90571      6.58300         0.005468      0.000933     -0.004412
      4.56490      3.38564      6.99389         0.007841      0.000400      0.001004
     -4.59879     -1.83680      8.14131         0.002230      0.008217      0.002666
     -1.85506     -0.27145      8.19732         0.006748      0.000066      0.002296
     -1.85403     -0.32385     11.35976         0.004136     -0.005201     -0.001587
     -0.65456      5.03322      6.36637         0.001936      0.004205     -0.003249
     -0.61668      1.97836      6.46653         0.003858      0.005323     -0.003572
     -0.57384      1.97985      3.35489         0.005780      0.004445      0.001547
      0.73229     -1.93724      8.22878         0.001124      0.004489      0.001377
      0.75873     -1.94321     11.44580         0.004182      0.002649      0.003057
      0.92129     -4.98981      8.31212         0.004206      0.004633     -0.001694
      2.12399      0.27147      3.35704         0.005364      0.002911      0.008766
      4.96179      1.88199      6.45861         0.011527      0.001777     -0.005711
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23284211 eV

  ML energy  without entropy=     -320.23284211  ML energy(sigma->0) =     -320.23284211

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.43807236 E(eV): -.32023284E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      799  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37387   -13.85848   -12.47754     1.20981    -0.65035     0.23118
  in kB     -26.63178   -27.59678   -24.84688     2.40913    -1.29507     0.46036
  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.   -26.632     -27.597     -24.847       2.409      -1.295       0.461
  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)
 -----------------------------------------------------------------------------------
      2.14378      0.27364      6.57090         0.004539      0.008112     -0.003291
     -4.17629      2.42449      9.29939        -0.079552     -0.042165     -0.064591
      1.31117     -1.86737      4.83837        -0.036310      0.009710     -0.000423
      0.29074     -1.73233      5.21996        -0.009095      0.007975     -0.002275
      1.29159     -2.25879      3.81932        -0.009552      0.001215      0.000167
      1.88397     -2.52828      5.49621        -0.013958     -0.000104      0.001715
     -1.06295      5.11124      4.80494        -0.004911      0.006495     -0.000439
     -4.19790     -3.37791      7.78451         0.002877      0.004144      0.004888
     -3.33210     -0.86271      7.87884         0.000011      0.007249      0.004026
     -1.69938      0.07980      9.78787         0.007516     -0.000351      0.000411
     -1.72676      1.32971      2.43035         0.007138      0.001358     -0.003666
     -1.67860      1.09550      7.34108         0.008977      0.000879      0.003912
     -1.07749      1.92447      4.89646        -0.002933     -0.001486     -0.000958
     -0.78799      3.53377      6.96943        -0.005178      0.002229     -0.003490
     -0.73809     -1.37080      7.75699        -0.002008     -0.005154     -0.002014
     -0.52349     -1.06096     11.93189         0.002578      0.000312      0.004843
     -4.71748      1.55420      9.80734         0.041387     -0.061251      0.061994
      0.78234     -3.48979      7.71558         0.011256      0.003465     -0.001864
      0.85894      5.54977      6.63569         0.005738     -0.008584     -0.007726
      0.77730      1.10318      3.14792         0.003662      0.003095      0.004153
      0.85522     -1.86054      9.83924        -0.004578     -0.000221      0.001239
      0.88851      1.45467      6.62378         0.006141      0.010373     -0.008092
      1.52952     -4.92549      9.80932         0.008025      0.002552     -0.002556
      1.92194     -1.09889      7.57089        -0.003085      0.010823      0.004908
      1.99285     -0.54770      4.84663        -0.008050     -0.006963      0.000783
     -2.10066      1.02927     12.22525        -0.007492     -0.002587     -0.004912
     -5.84078     -1.32601      7.22378         0.004219      0.004412     -0.003564
     -1.70904      6.01146      7.13680         0.008239      0.004310      0.004042
      3.40274      1.22687      3.47232         0.000297      0.005459      0.012290
      3.71815      0.90571      6.58297         0.005451      0.000917     -0.004419
      4.56496      3.38564      6.99390         0.007800      0.000407      0.000998
     -4.59878     -1.83676      8.14133         0.002227      0.008199      0.002662
     -1.85503     -0.27145      8.19733         0.006724      0.000084      0.002300
     -1.85401     -0.32388     11.35975         0.004114     -0.005169     -0.001573
     -0.65455      5.03324      6.36635         0.001940      0.004178     -0.003236
     -0.61667      1.97839      6.46652         0.003873      0.005283     -0.003577
     -0.57382      1.97987      3.35489         0.005773      0.004427      0.001509
      0.73229     -1.93722      8.22878         0.001112      0.004469      0.001385
      0.75874     -1.94320     11.44582         0.004173      0.002659      0.003051
      0.92131     -4.98979      8.31211         0.004143      0.004601     -0.001660
      2.12401      0.27149      3.35708         0.005306      0.002855      0.008749
      4.96185      1.88200      6.45859         0.011468      0.001786     -0.005700
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23310747 eV

  ML energy  without entropy=     -320.23310747  ML energy(sigma->0) =     -320.23310747

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.43987174 E(eV): -.32023311E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      800  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.37828   -13.86613   -12.47842     1.20665    -0.64981     0.23201
  in kB     -26.64056   -27.61202   -24.84863     2.40283    -1.29399     0.46201
  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.   -26.640     -27.612     -24.848       2.403      -1.294       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)
 -----------------------------------------------------------------------------------
      2.14380      0.27368      6.57089         0.004521      0.008055     -0.003297
     -4.17716      2.42403      9.29869        -0.079158     -0.042133     -0.064394
      1.31077     -1.86726      4.83836        -0.036296      0.009688     -0.000415
      0.29034     -1.73198      5.21986        -0.009090      0.007964     -0.002272
      1.29117     -2.25874      3.81933        -0.009546      0.001208      0.000169
      1.88336     -2.52829      5.49628        -0.013947     -0.000099      0.001718
     -1.06299      5.11130      4.80493        -0.004892      0.006489     -0.000436
     -4.19787     -3.37787      7.78455         0.002869      0.004135      0.004877
     -3.33210     -0.86265      7.87888         0.000017      0.007224      0.004008
     -1.69932      0.07980      9.78788         0.007477     -0.000333      0.000415
     -1.72670      1.32972      2.43032         0.007104      0.001367     -0.003659
     -1.67853      1.09550      7.34112         0.008956      0.000872      0.003888
     -1.07751      1.92445      4.89645        -0.002890     -0.001519     -0.000967
     -0.78803      3.53378      6.96941        -0.005160      0.002208     -0.003503
     -0.73811     -1.37084      7.75698        -0.001999     -0.005122     -0.001984
     -0.52347     -1.06096     11.93193         0.002572      0.000328      0.004819
     -4.71715      1.55370      9.80785         0.041488     -0.060827      0.061768
      0.78243     -3.48976      7.71556         0.011154      0.003443     -0.001841
      0.85898      5.54970      6.63563         0.005725     -0.008563     -0.007703
      0.77733      1.10321      3.14795         0.003659      0.003094      0.004074
      0.85519     -1.86054      9.83925        -0.004532     -0.000211      0.001239
      0.88856      1.45475      6.62371         0.006138      0.010341     -0.008050
      1.52958     -4.92546      9.80930         0.007998      0.002567     -0.002544
      1.92191     -1.09880      7.57093        -0.003076      0.010764      0.004873
      1.99279     -0.54775      4.84664        -0.008115     -0.006959      0.000779
     -2.10072      1.02925     12.22521        -0.007488     -0.002582     -0.004877
     -5.84074     -1.32597      7.22375         0.004204      0.004411     -0.003541
     -1.70897      6.01149      7.13683         0.008212      0.004259      0.004053
      3.40275      1.22692      3.47242         0.000320      0.005476      0.012387
      3.71820      0.90572      6.58293         0.005433      0.000901     -0.004427
      4.56503      3.38564      6.99391         0.007759      0.000415      0.000993
     -4.59877     -1.83672      8.14134         0.002223      0.008180      0.002658
     -1.85500     -0.27145      8.19734         0.006700      0.000102      0.002304
     -1.85399     -0.32390     11.35974         0.004091     -0.005138     -0.001559
     -0.65454      5.03326      6.36634         0.001945      0.004151     -0.003223
     -0.61665      1.97841      6.46650         0.003889      0.005243     -0.003583
     -0.57379      1.97990      3.35490         0.005766      0.004409      0.001472
      0.73230     -1.93720      8.22879         0.001100      0.004447      0.001393
      0.75876     -1.94319     11.44583         0.004134      0.002581      0.002971
      0.92133     -4.98976      8.31211         0.004080      0.004569     -0.001626
      2.12404      0.27150      3.35712         0.005248      0.002799      0.008732
      4.96190      1.88201      6.45856         0.011409      0.001796     -0.005689
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23337170 eV

  ML energy  without entropy=     -320.23337170  ML energy(sigma->0) =     -320.23337170

      MLFF:  cpu time      0.0100: real time      0.0182
     LOOP+:  cpu time      0.0100: real time      0.0182

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.44167029 E(eV): -.32023337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      801  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38266   -13.87344   -12.47906     1.20359    -0.64900     0.23294
  in kB     -26.64928   -27.62658   -24.84991     2.39674    -1.29238     0.46387
  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.   -26.649     -27.626     -24.850       2.397      -1.292       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)
 -----------------------------------------------------------------------------------
      2.14383      0.27372      6.57087         0.004503      0.007997     -0.003302
     -4.17803      2.42357      9.29798        -0.078763     -0.042099     -0.064195
      1.31038     -1.86716      4.83836        -0.036284      0.009667     -0.000407
      0.28995     -1.73164      5.21976        -0.009086      0.007953     -0.002269
      1.29076     -2.25869      3.81933        -0.009540      0.001200      0.000171
      1.88275     -2.52829      5.49635        -0.013935     -0.000095      0.001721
     -1.06303      5.11135      4.80493        -0.004872      0.006483     -0.000433
     -4.19785     -3.37784      7.78459         0.002860      0.004127      0.004866
     -3.33210     -0.86259      7.87891         0.000023      0.007198      0.003990
     -1.69926      0.07979      9.78788         0.007439     -0.000315      0.000420
     -1.72664      1.32973      2.43029         0.007069      0.001376     -0.003652
     -1.67845      1.09551      7.34115         0.008934      0.000864      0.003864
     -1.07754      1.92444      4.89644        -0.002847     -0.001552     -0.000977
     -0.78807      3.53380      6.96938        -0.005143      0.002187     -0.003515
     -0.73812     -1.37088      7.75696        -0.001989     -0.005090     -0.001954
     -0.52345     -1.06096     11.93197         0.002566      0.000344      0.004794
     -4.71681      1.55319      9.80836         0.041586     -0.060403      0.061539
      0.78252     -3.48973      7.71554         0.011053      0.003421     -0.001818
      0.85903      5.54963      6.63556         0.005712     -0.008542     -0.007680
      0.77736      1.10323      3.14799         0.003656      0.003093      0.003994
      0.85515     -1.86054      9.83926        -0.004486     -0.000202      0.001236
      0.88861      1.45484      6.62364         0.006135      0.010309     -0.008009
      1.52965     -4.92544      9.80928         0.007973      0.002583     -0.002532
      1.92189     -1.09871      7.57097        -0.003066      0.010705      0.004837
      1.99273     -0.54781      4.84665        -0.008179     -0.006955      0.000775
     -2.10078      1.02923     12.22517        -0.007483     -0.002577     -0.004842
     -5.84071     -1.32594      7.22372         0.004187      0.004408     -0.003518
     -1.70890      6.01153      7.13686         0.008184      0.004209      0.004063
      3.40275      1.22696      3.47252         0.000303      0.005399      0.012410
      3.71824      0.90573      6.58290         0.005415      0.000885     -0.004435
      4.56509      3.38565      6.99392         0.007718      0.000420      0.000988
     -4.59876     -1.83668      8.14135         0.002218      0.008161      0.002654
     -1.85497     -0.27145      8.19736         0.006675      0.000119      0.002308
     -1.85397     -0.32393     11.35973         0.004069     -0.005107     -0.001544
     -0.65453      5.03328      6.36632         0.001950      0.004124     -0.003211
     -0.61663      1.97844      6.46649         0.003904      0.005202     -0.003588
     -0.57376      1.97992      3.35491         0.005759      0.004391      0.001434
      0.73230     -1.93718      8.22880         0.001087      0.004425      0.001401
      0.75878     -1.94318     11.44585         0.004128      0.002595      0.002968
      0.92135     -4.98974      8.31210         0.004020      0.004539     -0.001591
      2.12406      0.27152      3.35716         0.005194      0.002748      0.008716
      4.96195      1.88201      6.45854         0.011350      0.001804     -0.005678
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23363479 eV

  ML energy  without entropy=     -320.23363479  ML energy(sigma->0) =     -320.23363479

      MLFF:  cpu time      0.0101: real time      0.0145
     LOOP+:  cpu time      0.0101: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.44346802 E(eV): -.32023363E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      802  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.38703   -13.88074   -12.47969     1.20052    -0.64819     0.23387
  in kB     -26.65798   -27.64112   -24.85116     2.39062    -1.29076     0.46571
  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.   -26.658     -27.641     -24.851       2.391      -1.291       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)
 -----------------------------------------------------------------------------------
      2.14385      0.27376      6.57085         0.004484      0.007939     -0.003306
     -4.17889      2.42312      9.29728        -0.078367     -0.042062     -0.063994
      1.30999     -1.86705      4.83835        -0.036270      0.009646     -0.000400
      0.28955     -1.73129      5.21966        -0.009082      0.007942     -0.002266
      1.29034     -2.25863      3.81934        -0.009534      0.001193      0.000174
      1.88215     -2.52830      5.49643        -0.013924     -0.000090      0.001723
     -1.06307      5.11140      4.80493        -0.004853      0.006476     -0.000429
     -4.19783     -3.37781      7.78463         0.002852      0.004118      0.004854
     -3.33210     -0.86253      7.87894         0.000029      0.007172      0.003972
     -1.69919      0.07979      9.78788         0.007401     -0.000297      0.000424
     -1.72658      1.32975      2.43026         0.007035      0.001384     -0.003644
     -1.67838      1.09552      7.34118         0.008913      0.000857      0.003840
     -1.07756      1.92443      4.89644        -0.002805     -0.001584     -0.000986
     -0.78811      3.53382      6.96935        -0.005125      0.002166     -0.003526
     -0.73814     -1.37092      7.75694        -0.001980     -0.005059     -0.001924
     -0.52343     -1.06095     11.93201         0.002561      0.000359      0.004770
     -4.71648      1.55269      9.80886         0.041680     -0.059980      0.061308
      0.78262     -3.48970      7.71553         0.010952      0.003400     -0.001795
      0.85908      5.54956      6.63550         0.005699     -0.008521     -0.007657
      0.77739      1.10326      3.14802         0.003654      0.003092      0.003915
      0.85511     -1.86055      9.83927        -0.004441     -0.000192      0.001232
      0.88866      1.45492      6.62358         0.006132      0.010276     -0.007967
      1.52971     -4.92542      9.80926         0.007948      0.002599     -0.002520
      1.92186     -1.09862      7.57101        -0.003056      0.010647      0.004801
      1.99266     -0.54787      4.84665        -0.008242     -0.006951      0.000771
     -2.10084      1.02921     12.22513        -0.007478     -0.002572     -0.004808
     -5.84067     -1.32590      7.22369         0.004168      0.004403     -0.003497
     -1.70883      6.01157      7.13690         0.008157      0.004160      0.004074
      3.40275      1.22701      3.47262         0.000282      0.005319      0.012432
      3.71829      0.90574      6.58286         0.005397      0.000870     -0.004442
      4.56516      3.38565      6.99393         0.007676      0.000424      0.000983
     -4.59875     -1.83665      8.14136         0.002213      0.008142      0.002648
     -1.85494     -0.27145      8.19737         0.006651      0.000136      0.002312
     -1.85395     -0.32395     11.35973         0.004048     -0.005076     -0.001530
     -0.65452      5.03330      6.36631         0.001955      0.004096     -0.003199
     -0.61661      1.97846      6.46647         0.003919      0.005161     -0.003593
     -0.57374      1.97994      3.35492         0.005752      0.004372      0.001397
      0.73231     -1.93716      8.22880         0.001074      0.004402      0.001408
      0.75880     -1.94316     11.44586         0.004124      0.002612      0.002968
      0.92137     -4.98972      8.31209         0.003962      0.004509     -0.001556
      2.12409      0.27153      3.35720         0.005143      0.002698      0.008700
      4.96201      1.88202      6.45851         0.011291      0.001811     -0.005668
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23389674 eV

  ML energy  without entropy=     -320.23389674  ML energy(sigma->0) =     -320.23389674

      MLFF:  cpu time      0.0102: real time      0.0222
     LOOP+:  cpu time      0.0102: real time      0.0222

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.44526490 E(eV): -.32023390E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      803  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39140   -13.88803   -12.48030     1.19744    -0.64738     0.23480
  in kB     -26.66668   -27.65564   -24.85237     2.38449    -1.28914     0.46756
  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.   -26.666     -27.656     -24.852       2.385      -1.289       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)
 -----------------------------------------------------------------------------------
      2.14387      0.27380      6.57084         0.004466      0.007882     -0.003311
     -4.17976      2.42266      9.29658        -0.077970     -0.042023     -0.063790
      1.30959     -1.86694      4.83835        -0.036255      0.009625     -0.000393
      0.28916     -1.73094      5.21956        -0.009077      0.007931     -0.002262
      1.28993     -2.25858      3.81935        -0.009528      0.001187      0.000176
      1.88154     -2.52830      5.49650        -0.013913     -0.000085      0.001725
     -1.06311      5.11145      4.80492        -0.004834      0.006469     -0.000425
     -4.19780     -3.37777      7.78467         0.002844      0.004109      0.004843
     -3.33210     -0.86247      7.87897         0.000035      0.007147      0.003955
     -1.69913      0.07979      9.78789         0.007363     -0.000279      0.000429
     -1.72653      1.32976      2.43023         0.007001      0.001393     -0.003636
     -1.67831      1.09553      7.34121         0.008891      0.000849      0.003816
     -1.07759      1.92442      4.89643        -0.002762     -0.001616     -0.000995
     -0.78816      3.53384      6.96932        -0.005108      0.002145     -0.003538
     -0.73815     -1.37097      7.75693        -0.001971     -0.005027     -0.001894
     -0.52341     -1.06095     11.93205         0.002556      0.000374      0.004745
     -4.71614      1.55219      9.80937         0.041771     -0.059556      0.061074
      0.78271     -3.48967      7.71551         0.010852      0.003379     -0.001772
      0.85912      5.54949      6.63544         0.005686     -0.008500     -0.007634
      0.77742      1.10328      3.14806         0.003652      0.003091      0.003835
      0.85507     -1.86055      9.83928        -0.004395     -0.000183      0.001229
      0.88871      1.45501      6.62351         0.006129      0.010244     -0.007926
      1.52978     -4.92540      9.80924         0.007923      0.002614     -0.002508
      1.92184     -1.09853      7.57105        -0.003045      0.010588      0.004765
      1.99259     -0.54792      4.84666        -0.008305     -0.006947      0.000766
     -2.10090      1.02919     12.22509        -0.007473     -0.002567     -0.004773
     -5.84064     -1.32587      7.22367         0.004150      0.004398     -0.003475
     -1.70877      6.01160      7.13693         0.008130      0.004110      0.004085
      3.40275      1.22705      3.47272         0.000260      0.005238      0.012453
      3.71833      0.90574      6.58282         0.005380      0.000854     -0.004449
      4.56522      3.38565      6.99394         0.007634      0.000428      0.000979
     -4.59874     -1.83661      8.14138         0.002208      0.008123      0.002643
     -1.85491     -0.27145      8.19738         0.006627      0.000153      0.002316
     -1.85393     -0.32397     11.35972         0.004026     -0.005045     -0.001515
     -0.65451      5.03332      6.36629         0.001960      0.004068     -0.003187
     -0.61660      1.97848      6.46645         0.003934      0.005121     -0.003598
     -0.57371      1.97996      3.35492         0.005745      0.004354      0.001360
      0.73231     -1.93714      8.22881         0.001061      0.004378      0.001414
      0.75882     -1.94315     11.44587         0.004120      0.002630      0.002969
      0.92139     -4.98970      8.31208         0.003904      0.004480     -0.001521
      2.12411      0.27154      3.35725         0.005093      0.002649      0.008684
      4.96206      1.88203      6.45848         0.011232      0.001818     -0.005657
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23415754 eV

  ML energy  without entropy=     -320.23415754  ML energy(sigma->0) =     -320.23415754

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.44706095 E(eV): -.32023416E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      804  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.39579   -13.89531   -12.48091     1.19435    -0.64657     0.23574
  in kB     -26.67542   -27.67013   -24.85359     2.37835    -1.28753     0.46944
  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.   -26.675     -27.670     -24.853       2.378      -1.288       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)
 -----------------------------------------------------------------------------------
      2.14389      0.27384      6.57082         0.004448      0.007824     -0.003315
     -4.18062      2.42220      9.29588        -0.077572     -0.041982     -0.063586
      1.30919     -1.86684      4.83834        -0.036240      0.009605     -0.000386
      0.28876     -1.73059      5.21946        -0.009072      0.007920     -0.002259
      1.28951     -2.25853      3.81935        -0.009522      0.001180      0.000178
      1.88093     -2.52831      5.49658        -0.013901     -0.000081      0.001728
     -1.06315      5.11151      4.80492        -0.004814      0.006462     -0.000421
     -4.19778     -3.37774      7.78471         0.002836      0.004100      0.004830
     -3.33210     -0.86241      7.87901         0.000037      0.007122      0.003940
     -1.69907      0.07978      9.78789         0.007326     -0.000262      0.000433
     -1.72647      1.32977      2.43020         0.006970      0.001400     -0.003631
     -1.67823      1.09553      7.34124         0.008870      0.000842      0.003792
     -1.07761      1.92441      4.89642        -0.002719     -0.001648     -0.001005
     -0.78820      3.53386      6.96929        -0.005090      0.002124     -0.003549
     -0.73817     -1.37101      7.75691        -0.001962     -0.004996     -0.001865
     -0.52339     -1.06095     11.93209         0.002551      0.000388      0.004720
     -4.71580      1.55170      9.80987         0.041859     -0.059133      0.060838
      0.78280     -3.48964      7.71550         0.010752      0.003357     -0.001750
      0.85917      5.54942      6.63537         0.005673     -0.008479     -0.007611
      0.77745      1.10331      3.14809         0.003649      0.003089      0.003756
      0.85504     -1.86055      9.83929        -0.004350     -0.000174      0.001225
      0.88877      1.45509      6.62344         0.006126      0.010211     -0.007884
      1.52984     -4.92538      9.80922         0.007898      0.002630     -0.002495
      1.92181     -1.09845      7.57109        -0.003036      0.010528      0.004729
      1.99253     -0.54798      4.84667        -0.008367     -0.006942      0.000762
     -2.10096      1.02917     12.22505        -0.007468     -0.002563     -0.004738
     -5.84060     -1.32583      7.22364         0.004132      0.004393     -0.003454
     -1.70870      6.01164      7.13696         0.008104      0.004061      0.004096
      3.40276      1.22710      3.47282         0.000240      0.005159      0.012474
      3.71837      0.90575      6.58279         0.005361      0.000838     -0.004456
      4.56528      3.38566      6.99394         0.007593      0.000432      0.000974
     -4.59873     -1.83657      8.14139         0.002203      0.008103      0.002638
     -1.85487     -0.27145      8.19739         0.006603      0.000170      0.002320
     -1.85391     -0.32400     11.35971         0.004005     -0.005014     -0.001501
     -0.65450      5.03334      6.36628         0.001965      0.004040     -0.003174
     -0.61658      1.97851      6.46644         0.003949      0.005080     -0.003603
     -0.57368      1.97998      3.35493         0.005738      0.004336      0.001322
      0.73232     -1.93712      8.22882         0.001049      0.004356      0.001420
      0.75884     -1.94314     11.44589         0.004116      0.002648      0.002969
      0.92141     -4.98968      8.31207         0.003846      0.004449     -0.001486
      2.12414      0.27155      3.35729         0.005041      0.002599      0.008668
      4.96211      1.88204      6.45846         0.011174      0.001825     -0.005646
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23441719 eV

  ML energy  without entropy=     -320.23441719  ML energy(sigma->0) =     -320.23441719

      MLFF:  cpu time      0.0101: real time      0.0182
     LOOP+:  cpu time      0.0101: real time      0.0182

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.44885614 E(eV): -.32023442E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      805  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40015   -13.90258   -12.48150     1.19126    -0.64575     0.23667
  in kB     -26.68411   -27.68460   -24.85477     2.37218    -1.28590     0.47130
  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.   -26.684     -27.684     -24.855       2.372      -1.286       0.471
  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)
 -----------------------------------------------------------------------------------
      2.14391      0.27388      6.57081         0.004430      0.007767     -0.003319
     -4.18148      2.42174      9.29518        -0.077173     -0.041939     -0.063379
      1.30880     -1.86673      4.83834        -0.036225      0.009585     -0.000378
      0.28836     -1.73025      5.21936        -0.009068      0.007909     -0.002255
      1.28909     -2.25847      3.81936        -0.009516      0.001174      0.000180
      1.88032     -2.52831      5.49665        -0.013889     -0.000076      0.001729
     -1.06319      5.11156      4.80492        -0.004795      0.006454     -0.000418
     -4.19776     -3.37770      7.78475         0.002828      0.004092      0.004818
     -3.33210     -0.86235      7.87904         0.000043      0.007096      0.003923
     -1.69901      0.07978      9.78789         0.007288     -0.000244      0.000438
     -1.72641      1.32978      2.43017         0.006936      0.001408     -0.003623
     -1.67816      1.09554      7.34128         0.008848      0.000834      0.003768
     -1.07763      1.92439      4.89641        -0.002676     -0.001679     -0.001014
     -0.78824      3.53387      6.96926        -0.005073      0.002103     -0.003560
     -0.73819     -1.37105      7.75689        -0.001953     -0.004965     -0.001835
     -0.52336     -1.06095     11.93213         0.002545      0.000402      0.004696
     -4.71546      1.55120      9.81038         0.041943     -0.058709      0.060599
      0.78289     -3.48962      7.71548         0.010652      0.003335     -0.001727
      0.85922      5.54935      6.63531         0.005660     -0.008457     -0.007588
      0.77748      1.10333      3.14812         0.003647      0.003088      0.003677
      0.85500     -1.86055      9.83930        -0.004305     -0.000165      0.001223
      0.88882      1.45518      6.62338         0.006122      0.010178     -0.007842
      1.52991     -4.92536      9.80920         0.007874      0.002645     -0.002484
      1.92179     -1.09836      7.57113        -0.003026      0.010467      0.004694
      1.99246     -0.54804      4.84667        -0.008429     -0.006936      0.000758
     -2.10102      1.02915     12.22501        -0.007462     -0.002558     -0.004703
     -5.84057     -1.32579      7.22361         0.004115      0.004388     -0.003432
     -1.70863      6.01167      7.13700         0.008077      0.004012      0.004106
      3.40276      1.22714      3.47292         0.000225      0.005082      0.012494
      3.71842      0.90576      6.58275         0.005343      0.000822     -0.004463
      4.56535      3.38566      6.99395         0.007551      0.000437      0.000969
     -4.59872     -1.83653      8.14140         0.002197      0.008083      0.002632
     -1.85484     -0.27145      8.19740         0.006578      0.000186      0.002324
     -1.85389     -0.32402     11.35970         0.003983     -0.004984     -0.001487
     -0.65449      5.03336      6.36626         0.001970      0.004012     -0.003161
     -0.61656      1.97853      6.46642         0.003964      0.005039     -0.003608
     -0.57366      1.98000      3.35494         0.005732      0.004317      0.001285
      0.73232     -1.93709      8.22882         0.001038      0.004334      0.001425
      0.75886     -1.94313     11.44590         0.004111      0.002665      0.002970
      0.92142     -4.98966      8.31207         0.003787      0.004418     -0.001450
      2.12416      0.27157      3.35733         0.004988      0.002549      0.008651
      4.96217      1.88205      6.45843         0.011115      0.001831     -0.005634
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23467567 eV

  ML energy  without entropy=     -320.23467567  ML energy(sigma->0) =     -320.23467567

      MLFF:  cpu time      0.0102: real time      0.0137
     LOOP+:  cpu time      0.0102: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.45065049 E(eV): -.32023468E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      806  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40451   -13.90983   -12.48208     1.18815    -0.64493     0.23761
  in kB     -26.69279   -27.69905   -24.85593     2.36599    -1.28427     0.47315
  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.   -26.693     -27.699     -24.856       2.366      -1.284       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)
 -----------------------------------------------------------------------------------
      2.14394      0.27392      6.57079         0.004413      0.007711     -0.003324
     -4.18234      2.42128      9.29448        -0.076773     -0.041894     -0.063171
      1.30840     -1.86663      4.83833        -0.036210      0.009566     -0.000371
      0.28796     -1.72990      5.21926        -0.009062      0.007899     -0.002251
      1.28867     -2.25842      3.81937        -0.009511      0.001168      0.000181
      1.87971     -2.52831      5.49673        -0.013877     -0.000072      0.001731
     -1.06323      5.11161      4.80491        -0.004776      0.006446     -0.000414
     -4.19773     -3.37767      7.78479         0.002819      0.004083      0.004806
     -3.33210     -0.86230      7.87907         0.000049      0.007070      0.003905
     -1.69895      0.07978      9.78790         0.007251     -0.000227      0.000442
     -1.72635      1.32979      2.43014         0.006901      0.001416     -0.003615
     -1.67809      1.09555      7.34131         0.008827      0.000826      0.003743
     -1.07766      1.92438      4.89640        -0.002634     -0.001710     -0.001023
     -0.78828      3.53389      6.96923        -0.005055      0.002082     -0.003571
     -0.73820     -1.37109      7.75688        -0.001944     -0.004934     -0.001806
     -0.52334     -1.06094     11.93217         0.002540      0.000416      0.004671
     -4.71511      1.55071      9.81088         0.042024     -0.058286      0.060357
      0.78298     -3.48959      7.71547         0.010552      0.003312     -0.001705
      0.85926      5.54928      6.63525         0.005646     -0.008435     -0.007565
      0.77751      1.10336      3.14815         0.003644      0.003087      0.003598
      0.85496     -1.86055      9.83931        -0.004260     -0.000156      0.001221
      0.88887      1.45526      6.62331         0.006119      0.010146     -0.007800
      1.52997     -4.92534      9.80918         0.007849      0.002660     -0.002472
      1.92176     -1.09827      7.57117        -0.003017      0.010406      0.004660
      1.99239     -0.54810      4.84668        -0.008490     -0.006931      0.000754
     -2.10108      1.02912     12.22497        -0.007457     -0.002553     -0.004668
     -5.84054     -1.32576      7.22358         0.004098      0.004383     -0.003410
     -1.70856      6.01170      7.13703         0.008051      0.003963      0.004116
      3.40276      1.22718      3.47302         0.000214      0.005007      0.012514
      3.71846      0.90577      6.58271         0.005324      0.000806     -0.004469
      4.56541      3.38566      6.99396         0.007510      0.000443      0.000964
     -4.59871     -1.83649      8.14141         0.002192      0.008063      0.002627
     -1.85481     -0.27145      8.19741         0.006554      0.000203      0.002329
     -1.85387     -0.32405     11.35970         0.003962     -0.004954     -0.001473
     -0.65449      5.03338      6.36625         0.001974      0.003984     -0.003148
     -0.61654      1.97856      6.46640         0.003979      0.004998     -0.003612
     -0.57363      1.98002      3.35494         0.005726      0.004297      0.001248
      0.73233     -1.93707      8.22883         0.001027      0.004313      0.001431
      0.75888     -1.94312     11.44592         0.004105      0.002680      0.002969
      0.92144     -4.98964      8.31206         0.003727      0.004387     -0.001415
      2.12419      0.27158      3.35737         0.004932      0.002496      0.008634
      4.96222      1.88206      6.45840         0.011057      0.001838     -0.005622
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23493299 eV

  ML energy  without entropy=     -320.23493299  ML energy(sigma->0) =     -320.23493299

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.45244398 E(eV): -.32023493E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      807  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.40887   -13.91707   -12.48266     1.18503    -0.64411     0.23854
  in kB     -26.70147   -27.71347   -24.85708     2.35979    -1.28264     0.47501
  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.   -26.701     -27.713     -24.857       2.360      -1.283       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)
 -----------------------------------------------------------------------------------
      2.14396      0.27396      6.57077         0.004395      0.007654     -0.003328
     -4.18319      2.42081      9.29378        -0.076372     -0.041847     -0.062961
      1.30800     -1.86652      4.83833        -0.036194      0.009547     -0.000364
      0.28756     -1.72955      5.21916        -0.009057      0.007888     -0.002246
      1.28826     -2.25837      3.81938        -0.009505      0.001162      0.000183
      1.87910     -2.52832      5.49681        -0.013865     -0.000067      0.001733
     -1.06327      5.11167      4.80491        -0.004757      0.006438     -0.000412
     -4.19771     -3.37764      7.78483         0.002811      0.004075      0.004793
     -3.33210     -0.86224      7.87911         0.000055      0.007044      0.003888
     -1.69889      0.07978      9.78790         0.007214     -0.000211      0.000447
     -1.72629      1.32980      2.43011         0.006866      0.001424     -0.003606
     -1.67801      1.09555      7.34134         0.008805      0.000818      0.003719
     -1.07768      1.92437      4.89640        -0.002591     -0.001741     -0.001031
     -0.78833      3.53391      6.96920        -0.005037      0.002060     -0.003582
     -0.73822     -1.37113      7.75686        -0.001935     -0.004904     -0.001777
     -0.52332     -1.06094     11.93221         0.002535      0.000430      0.004647
     -4.71477      1.55022      9.81138         0.042101     -0.057863      0.060113
      0.78307     -3.48956      7.71546         0.010452      0.003289     -0.001683
      0.85931      5.54921      6.63519         0.005633     -0.008414     -0.007542
      0.77754      1.10338      3.14819         0.003640      0.003085      0.003520
      0.85493     -1.86055      9.83932        -0.004215     -0.000147      0.001221
      0.88892      1.45534      6.62325         0.006115      0.010113     -0.007758
      1.53004     -4.92532      9.80915         0.007824      0.002675     -0.002461
      1.92174     -1.09818      7.57121        -0.003009      0.010344      0.004626
      1.99232     -0.54815      4.84669        -0.008550     -0.006925      0.000751
     -2.10115      1.02910     12.22493        -0.007452     -0.002548     -0.004633
     -5.84050     -1.32572      7.22355         0.004083      0.004378     -0.003387
     -1.70850      6.01174      7.13706         0.008025      0.003914      0.004126
      3.40276      1.22723      3.47313         0.000207      0.004936      0.012534
      3.71851      0.90577      6.58268         0.005306      0.000789     -0.004476
      4.56547      3.38567      6.99397         0.007469      0.000450      0.000959
     -4.59870     -1.83646      8.14142         0.002187      0.008043      0.002622
     -1.85478     -0.27145      8.19742         0.006530      0.000219      0.002333
     -1.85385     -0.32407     11.35969         0.003940     -0.004924     -0.001459
     -0.65448      5.03340      6.36623         0.001978      0.003956     -0.003134
     -0.61652      1.97858      6.46638         0.003994      0.004957     -0.003617
     -0.57360      1.98004      3.35495         0.005719      0.004278      0.001211
      0.73233     -1.93705      8.22884         0.001017      0.004293      0.001436
      0.75890     -1.94310     11.44593         0.004098      0.002694      0.002967
      0.92146     -4.98962      8.31205         0.003666      0.004354     -0.001379
      2.12421      0.27159      3.35741         0.004875      0.002442      0.008617
      4.96227      1.88207      6.45838         0.010999      0.001844     -0.005610
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23518915 eV

  ML energy  without entropy=     -320.23518915  ML energy(sigma->0) =     -320.23518915

      MLFF:  cpu time      0.0101: real time      0.0212
     LOOP+:  cpu time      0.0101: real time      0.0212

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.45423661 E(eV): -.32023519E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      808  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41322   -13.92430   -12.48323     1.18191    -0.64329     0.23948
  in kB     -26.71013   -27.72787   -24.85820     2.35356    -1.28101     0.47687
  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.   -26.710     -27.728     -24.858       2.354      -1.281       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)
 -----------------------------------------------------------------------------------
      2.14398      0.27400      6.57076         0.004377      0.007598     -0.003332
     -4.18404      2.42035      9.29308        -0.075971     -0.041798     -0.062750
      1.30760     -1.86642      4.83833        -0.036179      0.009529     -0.000357
      0.28716     -1.72920      5.21906        -0.009052      0.007878     -0.002242
      1.28784     -2.25832      3.81939        -0.009500      0.001156      0.000185
      1.87848     -2.52832      5.49688        -0.013852     -0.000063      0.001734
     -1.06331      5.11172      4.80491        -0.004737      0.006429     -0.000409
     -4.19769     -3.37760      7.78487         0.002802      0.004067      0.004780
     -3.33210     -0.86218      7.87914         0.000061      0.007018      0.003871
     -1.69883      0.07978      9.78790         0.007177     -0.000194      0.000452
     -1.72624      1.32981      2.43008         0.006832      0.001432     -0.003598
     -1.67794      1.09556      7.34137         0.008783      0.000810      0.003694
     -1.07770      1.92435      4.89639        -0.002548     -0.001772     -0.001040
     -0.78837      3.53393      6.96918        -0.005019      0.002039     -0.003592
     -0.73824     -1.37117      7.75685        -0.001926     -0.004874     -0.001748
     -0.52330     -1.06094     11.93225         0.002530      0.000443      0.004623
     -4.71442      1.54973      9.81189         0.042175     -0.057440      0.059866
      0.78316     -3.48953      7.71544         0.010353      0.003265     -0.001661
      0.85936      5.54914      6.63512         0.005620     -0.008392     -0.007518
      0.77757      1.10341      3.14822         0.003637      0.003084      0.003441
      0.85489     -1.86056      9.83933        -0.004170     -0.000138      0.001221
      0.88897      1.45543      6.62318         0.006112      0.010079     -0.007716
      1.53011     -4.92530      9.80913         0.007799      0.002689     -0.002450
      1.92171     -1.09810      7.57125        -0.003001      0.010282      0.004592
      1.99225     -0.54821      4.84669        -0.008611     -0.006919      0.000747
     -2.10121      1.02908     12.22489        -0.007446     -0.002544     -0.004597
     -5.84047     -1.32569      7.22352         0.004068      0.004374     -0.003363
     -1.70843      6.01177      7.13710         0.007999      0.003864      0.004136
      3.40276      1.22727      3.47323         0.000203      0.004866      0.012554
      3.71855      0.90578      6.58264         0.005287      0.000773     -0.004482
      4.56553      3.38567      6.99398         0.007428      0.000457      0.000954
     -4.59869     -1.83642      8.14144         0.002182      0.008022      0.002617
     -1.85475     -0.27145      8.19743         0.006506      0.000234      0.002337
     -1.85384     -0.32409     11.35968         0.003918     -0.004894     -0.001445
     -0.65447      5.03341      6.36622         0.001982      0.003928     -0.003120
     -0.61650      1.97860      6.46637         0.004009      0.004916     -0.003621
     -0.57358      1.98006      3.35495         0.005713      0.004258      0.001174
      0.73234     -1.93703      8.22884         0.001007      0.004273      0.001441
      0.75892     -1.94309     11.44594         0.004090      0.002706      0.002963
      0.92148     -4.98960      8.31205         0.003604      0.004321     -0.001344
      2.12423      0.27160      3.35745         0.004817      0.002388      0.008600
      4.96232      1.88207      6.45835         0.010941      0.001850     -0.005597
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23544414 eV

  ML energy  without entropy=     -320.23544414  ML energy(sigma->0) =     -320.23544414

      MLFF:  cpu time      0.0112: real time      0.0120
     LOOP+:  cpu time      0.0112: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.45602839 E(eV): -.32023544E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      809  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.41760   -13.93152   -12.48379     1.17878    -0.64247     0.24042
  in kB     -26.71884   -27.74224   -24.85932     2.34733    -1.27938     0.47875
  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.   -26.719     -27.742     -24.859       2.347      -1.279       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)
 -----------------------------------------------------------------------------------
      2.14400      0.27403      6.57074         0.004360      0.007542     -0.003337
     -4.18489      2.41989      9.29238        -0.075568     -0.041747     -0.062538
      1.30720     -1.86631      4.83832        -0.036163      0.009511     -0.000351
      0.28676     -1.72885      5.21896        -0.009046      0.007867     -0.002237
      1.28741     -2.25827      3.81939        -0.009494      0.001151      0.000187
      1.87787     -2.52833      5.49696        -0.013844     -0.000057      0.001736
     -1.06335      5.11177      4.80490        -0.004718      0.006420     -0.000406
     -4.19766     -3.37757      7.78491         0.002794      0.004058      0.004767
     -3.33210     -0.86212      7.87917         0.000066      0.006992      0.003854
     -1.69877      0.07977      9.78791         0.007141     -0.000178      0.000456
     -1.72618      1.32983      2.43005         0.006797      0.001439     -0.003589
     -1.67787      1.09557      7.34140         0.008762      0.000802      0.003670
     -1.07772      1.92434      4.89638        -0.002505     -0.001802     -0.001049
     -0.78841      3.53394      6.96915        -0.005001      0.002017     -0.003602
     -0.73825     -1.37121      7.75683        -0.001917     -0.004843     -0.001719
     -0.52328     -1.06093     11.93229         0.002525      0.000457      0.004600
     -4.71407      1.54925      9.81239         0.042246     -0.057018      0.059617
      0.78324     -3.48950      7.71543         0.010253      0.003242     -0.001639
      0.85941      5.54907      6.63506         0.005607     -0.008370     -0.007495
      0.77760      1.10343      3.14825         0.003633      0.003083      0.003363
      0.85486     -1.86056      9.83934        -0.004126     -0.000129      0.001222
      0.88902      1.45551      6.62312         0.006108      0.010046     -0.007674
      1.53017     -4.92527      9.80911         0.007773      0.002703     -0.002439
      1.92169     -1.09801      7.57129        -0.002992      0.010219      0.004558
      1.99218     -0.54827      4.84670        -0.008670     -0.006912      0.000744
     -2.10127      1.02906     12.22485        -0.007440     -0.002539     -0.004562
     -5.84043     -1.32565      7.22349         0.004058      0.004369     -0.003341
     -1.70836      6.01180      7.13713         0.007972      0.003815      0.004145
      3.40277      1.22731      3.47333         0.000201      0.004797      0.012573
      3.71860      0.90579      6.58260         0.005268      0.000757     -0.004489
      4.56560      3.38568      6.99398         0.007387      0.000465      0.000949
     -4.59868     -1.83638      8.14145         0.002177      0.008000      0.002612
     -1.85472     -0.27145      8.19744         0.006481      0.000250      0.002341
     -1.85382     -0.32412     11.35968         0.003896     -0.004865     -0.001430
     -0.65446      5.03343      6.36620         0.001986      0.003900     -0.003106
     -0.61648      1.97863      6.46635         0.004024      0.004875     -0.003625
     -0.57355      1.98008      3.35496         0.005707      0.004239      0.001137
      0.73234     -1.93701      8.22885         0.000998      0.004252      0.001447
      0.75894     -1.94308     11.44596         0.004081      0.002716      0.002959
      0.92150     -4.98957      8.31204         0.003542      0.004287     -0.001308
      2.12426      0.27162      3.35749         0.004758      0.002333      0.008582
      4.96238      1.88208      6.45832         0.010883      0.001857     -0.005584
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23569795 eV

  ML energy  without entropy=     -320.23569795  ML energy(sigma->0) =     -320.23569795

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.45781930 E(eV): -.32023570E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      810  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42194   -13.93873   -12.48434     1.17563    -0.64165     0.24135
  in kB     -26.72749   -27.75659   -24.86042     2.34107    -1.27774     0.48062
  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.   -26.727     -27.756     -24.860       2.341      -1.278       0.481
  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)
 -----------------------------------------------------------------------------------
      2.14402      0.27407      6.57072         0.004343      0.007486     -0.003340
     -4.18574      2.41943      9.29168        -0.075165     -0.041694     -0.062324
      1.30680     -1.86620      4.83832        -0.036147      0.009494     -0.000344
      0.28636     -1.72850      5.21886        -0.009041      0.007857     -0.002232
      1.28699     -2.25821      3.81940        -0.009489      0.001146      0.000188
      1.87725     -2.52833      5.49703        -0.013831     -0.000053      0.001737
     -1.06339      5.11183      4.80490        -0.004699      0.006411     -0.000403
     -4.19764     -3.37754      7.78495         0.002785      0.004049      0.004753
     -3.33210     -0.86206      7.87920         0.000072      0.006965      0.003838
     -1.69871      0.07977      9.78791         0.007104     -0.000161      0.000461
     -1.72612      1.32984      2.43002         0.006763      0.001446     -0.003580
     -1.67779      1.09558      7.34143         0.008740      0.000794      0.003645
     -1.07774      1.92432      4.89637        -0.002462     -0.001833     -0.001058
     -0.78845      3.53396      6.96912        -0.004983      0.001996     -0.003612
     -0.73827     -1.37125      7.75682        -0.001908     -0.004813     -0.001690
     -0.52326     -1.06093     11.93233         0.002520      0.000470      0.004576
     -4.71372      1.54876      9.81289         0.042313     -0.056596      0.059366
      0.78333     -3.48948      7.71541         0.010154      0.003218     -0.001617
      0.85945      5.54900      6.63500         0.005593     -0.008348     -0.007472
      0.77763      1.10346      3.14828         0.003630      0.003081      0.003285
      0.85482     -1.86056      9.83935        -0.004081     -0.000120      0.001223
      0.88907      1.45560      6.62305         0.006104      0.010013     -0.007632
      1.53024     -4.92525      9.80909         0.007748      0.002717     -0.002427
      1.92166     -1.09793      7.57133        -0.002984      0.010156      0.004524
      1.99211     -0.54833      4.84670        -0.008729     -0.006905      0.000740
     -2.10133      1.02904     12.22481        -0.007434     -0.002535     -0.004527
     -5.84040     -1.32561      7.22347         0.004044      0.004365     -0.003317
     -1.70830      6.01184      7.13717         0.007946      0.003765      0.004154
      3.40277      1.22735      3.47344         0.000199      0.004729      0.012593
      3.71864      0.90579      6.58257         0.005250      0.000740     -0.004495
      4.56566      3.38568      6.99399         0.007346      0.000474      0.000943
     -4.59867     -1.83634      8.14146         0.002173      0.007979      0.002607
     -1.85469     -0.27145      8.19745         0.006457      0.000265      0.002345
     -1.85380     -0.32414     11.35967         0.003874     -0.004835     -0.001416
     -0.65445      5.03345      6.36619         0.001990      0.003871     -0.003092
     -0.61647      1.97865      6.46633         0.004038      0.004834     -0.003629
     -0.57352      1.98010      3.35497         0.005701      0.004219      0.001100
      0.73235     -1.93699      8.22886         0.000988      0.004232      0.001453
      0.75896     -1.94307     11.44597         0.004072      0.002725      0.002953
      0.92151     -4.98955      8.31203         0.003480      0.004254     -0.001273
      2.12428      0.27163      3.35753         0.004700      0.002278      0.008565
      4.96243      1.88209      6.45830         0.010824      0.001863     -0.005571
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23595059 eV

  ML energy  without entropy=     -320.23595059  ML energy(sigma->0) =     -320.23595059

      MLFF:  cpu time      0.0100: real time      0.0183
     LOOP+:  cpu time      0.0100: real time      0.0183

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.45960935 E(eV): -.32023595E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      811  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.42627   -13.94593   -12.48488     1.17248    -0.64083     0.24229
  in kB     -26.73612   -27.77092   -24.86150     2.33479    -1.27610     0.48248
  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.   -26.736     -27.771     -24.861       2.335      -1.276       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)
 -----------------------------------------------------------------------------------
      2.14404      0.27411      6.57071         0.004325      0.007429     -0.003344
     -4.18659      2.41896      9.29098        -0.074760     -0.041639     -0.062108
      1.30640     -1.86610      4.83831        -0.036131      0.009477     -0.000338
      0.28596     -1.72815      5.21876        -0.009035      0.007848     -0.002227
      1.28657     -2.25816      3.81941        -0.009484      0.001141      0.000190
      1.87664     -2.52833      5.49711        -0.013817     -0.000049      0.001738
     -1.06342      5.11188      4.80489        -0.004679      0.006401     -0.000400
     -4.19762     -3.37750      7.78499         0.002777      0.004040      0.004740
     -3.33210     -0.86200      7.87924         0.000077      0.006939      0.003821
     -1.69865      0.07977      9.78792         0.007068     -0.000145      0.000466
     -1.72607      1.32985      2.42999         0.006728      0.001453     -0.003570
     -1.67772      1.09558      7.34146         0.008718      0.000785      0.003620
     -1.07777      1.92431      4.89636        -0.002419     -0.001862     -0.001067
     -0.78849      3.53398      6.96909        -0.004965      0.001974     -0.003622
     -0.73828     -1.37130      7.75680        -0.001899     -0.004783     -0.001662
     -0.52324     -1.06093     11.93236         0.002514      0.000484      0.004553
     -4.71337      1.54828      9.81339         0.042377     -0.056174      0.059112
      0.78342     -3.48945      7.71540         0.010055      0.003195     -0.001595
      0.85950      5.54893      6.63493         0.005580     -0.008326     -0.007448
      0.77766      1.10349      3.14831         0.003627      0.003080      0.003207
      0.85479     -1.86056      9.83936        -0.004037     -0.000111      0.001224
      0.88912      1.45568      6.62299         0.006100      0.009979     -0.007590
      1.53030     -4.92523      9.80907         0.007723      0.002731     -0.002416
      1.92164     -1.09784      7.57136        -0.002975      0.010094      0.004490
      1.99204     -0.54838      4.84671        -0.008787     -0.006898      0.000737
     -2.10139      1.02902     12.22478        -0.007427     -0.002531     -0.004492
     -5.84036     -1.32558      7.22344         0.004030      0.004360     -0.003293
     -1.70823      6.01187      7.13720         0.007919      0.003716      0.004163
      3.40277      1.22739      3.47354         0.000198      0.004661      0.012612
      3.71868      0.90580      6.58253         0.005231      0.000724     -0.004502
      4.56572      3.38568      6.99400         0.007305      0.000482      0.000938
     -4.59866     -1.83630      8.14147         0.002169      0.007957      0.002603
     -1.85466     -0.27145      8.19746         0.006433      0.000280      0.002349
     -1.85378     -0.32416     11.35966         0.003852     -0.004805     -0.001402
     -0.65444      5.03347      6.36617         0.001994      0.003843     -0.003078
     -0.61645      1.97868      6.46632         0.004053      0.004793     -0.003633
     -0.57349      1.98012      3.35497         0.005694      0.004200      0.001063
      0.73235     -1.93697      8.22886         0.000979      0.004211      0.001460
      0.75898     -1.94305     11.44599         0.004062      0.002734      0.002947
      0.92153     -4.98953      8.31203         0.003419      0.004220     -0.001238
      2.12430      0.27164      3.35757         0.004642      0.002223      0.008547
      4.96248      1.88210      6.45827         0.010766      0.001870     -0.005557
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23620204 eV

  ML energy  without entropy=     -320.23620204  ML energy(sigma->0) =     -320.23620204

      MLFF:  cpu time      0.0138: real time      0.0249
     LOOP+:  cpu time      0.0138: real time      0.0249

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.46139853 E(eV): -.32023620E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      812  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43060   -13.95311   -12.48541     1.16931    -0.64001     0.24323
  in kB     -26.74475   -27.78523   -24.86256     2.32849    -1.27447     0.48435
  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.   -26.744     -27.785     -24.862       2.329      -1.274       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)
 -----------------------------------------------------------------------------------
      2.14407      0.27415      6.57069         0.004308      0.007373     -0.003347
     -4.18743      2.41850      9.29029        -0.074355     -0.041582     -0.061890
      1.30600     -1.86599      4.83831        -0.036115      0.009461     -0.000331
      0.28555     -1.72780      5.21866        -0.009029      0.007838     -0.002222
      1.28615     -2.25811      3.81942        -0.009479      0.001136      0.000192
      1.87602     -2.52833      5.49719        -0.013804     -0.000045      0.001739
     -1.06346      5.11194      4.80489        -0.004660      0.006391     -0.000397
     -4.19759     -3.37747      7.78502         0.002768      0.004030      0.004726
     -3.33210     -0.86194      7.87927         0.000082      0.006913      0.003805
     -1.69859      0.07977      9.78792         0.007033     -0.000129      0.000470
     -1.72601      1.32986      2.42996         0.006694      0.001460     -0.003561
     -1.67765      1.09559      7.34149         0.008696      0.000777      0.003596
     -1.07779      1.92430      4.89635        -0.002376     -0.001892     -0.001076
     -0.78854      3.53400      6.96906        -0.004947      0.001953     -0.003631
     -0.73830     -1.37134      7.75679        -0.001889     -0.004754     -0.001633
     -0.52322     -1.06092     11.93240         0.002509      0.000497      0.004530
     -4.71302      1.54781      9.81389         0.042437     -0.055753      0.058856
      0.78350     -3.48942      7.71538         0.009956      0.003172     -0.001573
      0.85955      5.54886      6.63487         0.005566     -0.008304     -0.007425
      0.77769      1.10351      3.14833         0.003624      0.003078      0.003129
      0.85475     -1.86056      9.83937        -0.003993     -0.000102      0.001225
      0.88917      1.45577      6.62292         0.006096      0.009945     -0.007547
      1.53037     -4.92521      9.80905         0.007697      0.002745     -0.002403
      1.92161     -1.09775      7.57140        -0.002967      0.010031      0.004456
      1.99197     -0.54844      4.84672        -0.008845     -0.006890      0.000734
     -2.10146      1.02900     12.22474        -0.007420     -0.002527     -0.004457
     -5.84033     -1.32554      7.22341         0.004016      0.004356     -0.003270
     -1.70816      6.01190      7.13724         0.007893      0.003667      0.004172
      3.40277      1.22743      3.47365         0.000195      0.004593      0.012631
      3.71873      0.90581      6.58249         0.005212      0.000708     -0.004508
      4.56578      3.38569      6.99401         0.007264      0.000490      0.000932
     -4.59865     -1.83626      8.14149         0.002166      0.007935      0.002599
     -1.85463     -0.27145      8.19747         0.006409      0.000294      0.002353
     -1.85376     -0.32419     11.35966         0.003830     -0.004775     -0.001387
     -0.65443      5.03349      6.36616         0.001998      0.003814     -0.003064
     -0.61643      1.97870      6.46630         0.004067      0.004752     -0.003636
     -0.57347      1.98014      3.35498         0.005688      0.004181      0.001027
      0.73236     -1.93695      8.22887         0.000970      0.004189      0.001467
      0.75900     -1.94304     11.44600         0.004053      0.002741      0.002941
      0.92155     -4.98951      8.31202         0.003359      0.004186     -0.001203
      2.12433      0.27165      3.35761         0.004585      0.002169      0.008528
      4.96253      1.88211      6.45824         0.010708      0.001878     -0.005544
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23645231 eV

  ML energy  without entropy=     -320.23645231  ML energy(sigma->0) =     -320.23645231

      MLFF:  cpu time      0.0171: real time      0.0174
     LOOP+:  cpu time      0.0171: real time      0.0174

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.46318684 E(eV): -.32023645E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      813  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43493   -13.96028   -12.48594     1.16614    -0.63918     0.24417
  in kB     -26.75336   -27.79951   -24.86361     2.32217    -1.27283     0.48622
  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.   -26.753     -27.799     -24.863       2.322      -1.273       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)
 -----------------------------------------------------------------------------------
      2.14409      0.27418      6.57068         0.004290      0.007317     -0.003350
     -4.18827      2.41803      9.28959        -0.073949     -0.041522     -0.061671
      1.30559     -1.86589      4.83831        -0.036099      0.009444     -0.000324
      0.28515     -1.72745      5.21856        -0.009024      0.007828     -0.002217
      1.28572     -2.25806      3.81943        -0.009474      0.001131      0.000193
      1.87540     -2.52834      5.49727        -0.013791     -0.000040      0.001739
     -1.06350      5.11199      4.80489        -0.004641      0.006381     -0.000393
     -4.19757     -3.37743      7.78506         0.002760      0.004020      0.004712
     -3.33210     -0.86188      7.87930         0.000088      0.006886      0.003789
     -1.69853      0.07977      9.78792         0.006997     -0.000114      0.000475
     -1.72595      1.32987      2.42993         0.006660      0.001466     -0.003551
     -1.67757      1.09560      7.34152         0.008674      0.000768      0.003571
     -1.07781      1.92428      4.89634        -0.002333     -0.001922     -0.001084
     -0.78858      3.53401      6.96903        -0.004928      0.001932     -0.003641
     -0.73832     -1.37138      7.75677        -0.001880     -0.004724     -0.001605
     -0.52320     -1.06092     11.93244         0.002504      0.000510      0.004507
     -4.71267      1.54733      9.81438         0.042494     -0.055332      0.058597
      0.78359     -3.48940      7.71537         0.009857      0.003149     -0.001551
      0.85959      5.54879      6.63481         0.005552     -0.008282     -0.007401
      0.77772      1.10354      3.14836         0.003621      0.003076      0.003052
      0.85472     -1.86056      9.83938        -0.003949     -0.000092      0.001225
      0.88922      1.45585      6.62286         0.006092      0.009911     -0.007505
      1.53043     -4.92518      9.80903         0.007672      0.002758     -0.002391
      1.92159     -1.09767      7.57144        -0.002958      0.009969      0.004422
      1.99190     -0.54850      4.84672        -0.008901     -0.006881      0.000730
     -2.10152      1.02898     12.22470        -0.007413     -0.002523     -0.004422
     -5.84030     -1.32550      7.22338         0.004002      0.004352     -0.003247
     -1.70810      6.01193      7.13727         0.007866      0.003618      0.004181
      3.40277      1.22747      3.47375         0.000191      0.004524      0.012649
      3.71877      0.90581      6.58245         0.005194      0.000691     -0.004514
      4.56585      3.38569      6.99402         0.007224      0.000497      0.000927
     -4.59864     -1.83623      8.14150         0.002163      0.007912      0.002594
     -1.85460     -0.27144      8.19749         0.006385      0.000309      0.002357
     -1.85374     -0.32421     11.35965         0.003808     -0.004745     -0.001372
     -0.65442      5.03351      6.36614         0.002002      0.003785     -0.003051
     -0.61641      1.97872      6.46628         0.004081      0.004711     -0.003640
     -0.57344      1.98016      3.35498         0.005681      0.004162      0.000990
      0.73236     -1.93693      8.22888         0.000960      0.004167      0.001474
      0.75902     -1.94303     11.44601         0.004043      0.002748      0.002934
      0.92157     -4.98949      8.31201         0.003300      0.004153     -0.001169
      2.12435      0.27166      3.35765         0.004529      0.002116      0.008510
      4.96258      1.88212      6.45822         0.010650      0.001885     -0.005530
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23670139 eV

  ML energy  without entropy=     -320.23670139  ML energy(sigma->0) =     -320.23670139

      MLFF:  cpu time      0.0160: real time      0.0307
     LOOP+:  cpu time      0.0160: real time      0.0307

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.46497427 E(eV): -.32023670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      814  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.43925   -13.96744   -12.48645     1.16296    -0.63836     0.24511
  in kB     -26.76197   -27.81376   -24.86463     2.31584    -1.27119     0.48809
  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.   -26.762     -27.814     -24.864       2.316      -1.271       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)
 -----------------------------------------------------------------------------------
      2.14411      0.27422      6.57066         0.004273      0.007261     -0.003353
     -4.18911      2.41757      9.28889        -0.073542     -0.041461     -0.061450
      1.30519     -1.86578      4.83830        -0.036082      0.009428     -0.000317
      0.28475     -1.72710      5.21847        -0.009018      0.007819     -0.002212
      1.28530     -2.25801      3.81943        -0.009469      0.001127      0.000195
      1.87479     -2.52834      5.49734        -0.013778     -0.000035      0.001739
     -1.06354      5.11204      4.80488        -0.004621      0.006370     -0.000389
     -4.19755     -3.37740      7.78510         0.002751      0.004010      0.004698
     -3.33210     -0.86183      7.87933         0.000093      0.006860      0.003773
     -1.69847      0.07977      9.78793         0.006962     -0.000098      0.000479
     -1.72590      1.32989      2.42990         0.006625      0.001472     -0.003541
     -1.67750      1.09560      7.34155         0.008652      0.000759      0.003546
     -1.07783      1.92426      4.89633        -0.002290     -0.001951     -0.001093
     -0.78862      3.53403      6.96900        -0.004910      0.001910     -0.003650
     -0.73833     -1.37142      7.75676        -0.001871     -0.004695     -0.001577
     -0.52318     -1.06091     11.93248         0.002498      0.000523      0.004484
     -4.71231      1.54686      9.81488         0.042548     -0.054911      0.058336
      0.78367     -3.48937      7.71536         0.009759      0.003126     -0.001529
      0.85964      5.54872      6.63475         0.005538     -0.008260     -0.007378
      0.77775      1.10356      3.14839         0.003618      0.003074      0.002974
      0.85468     -1.86056      9.83939        -0.003905     -0.000083      0.001225
      0.88927      1.45593      6.62280         0.006088      0.009877     -0.007463
      1.53050     -4.92516      9.80901         0.007647      0.002771     -0.002378
      1.92156     -1.09758      7.57148        -0.002948      0.009906      0.004388
      1.99182     -0.54856      4.84673        -0.008958     -0.006872      0.000727
     -2.10158      1.02895     12.22466        -0.007406     -0.002519     -0.004387
     -5.84026     -1.32547      7.22335         0.003988      0.004348     -0.003224
     -1.70803      6.01196      7.13731         0.007839      0.003569      0.004190
      3.40277      1.22751      3.47386         0.000186      0.004455      0.012667
      3.71882      0.90582      6.58242         0.005175      0.000675     -0.004520
      4.56591      3.38569      6.99402         0.007184      0.000504      0.000922
     -4.59862     -1.83619      8.14151         0.002160      0.007890      0.002590
     -1.85456     -0.27144      8.19750         0.006361      0.000323      0.002361
     -1.85372     -0.32423     11.35964         0.003786     -0.004715     -0.001357
     -0.65441      5.03353      6.36613         0.002006      0.003756     -0.003037
     -0.61639      1.97875      6.46626         0.004095      0.004670     -0.003643
     -0.57341      1.98018      3.35499         0.005674      0.004143      0.000954
      0.73237     -1.93691      8.22888         0.000951      0.004144      0.001482
      0.75904     -1.94301     11.44603         0.004033      0.002755      0.002928
      0.92158     -4.98947      8.31201         0.003242      0.004120     -0.001134
      2.12437      0.27167      3.35769         0.004474      0.002063      0.008492
      4.96264      1.88213      6.45819         0.010592      0.001892     -0.005517
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23694928 eV

  ML energy  without entropy=     -320.23694928  ML energy(sigma->0) =     -320.23694928

      MLFF:  cpu time      0.0154: real time      0.0211
     LOOP+:  cpu time      0.0154: real time      0.0211

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.46676082 E(eV): -.32023695E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      815  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44357   -13.97459   -12.48696     1.15977    -0.63754     0.24605
  in kB     -26.77057   -27.82799   -24.86564     2.30949    -1.26954     0.48997
  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.   -26.770     -27.828     -24.865       2.310      -1.270       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)
 -----------------------------------------------------------------------------------
      2.14413      0.27426      6.57064         0.004255      0.007205     -0.003355
     -4.18995      2.41710      9.28820        -0.073135     -0.041397     -0.061228
      1.30479     -1.86567      4.83830        -0.036064      0.009412     -0.000310
      0.28434     -1.72674      5.21837        -0.009012      0.007809     -0.002206
      1.28487     -2.25796      3.81944        -0.009464      0.001123      0.000196
      1.87417     -2.52834      5.49742        -0.013764     -0.000030      0.001739
     -1.06358      5.11210      4.80488        -0.004602      0.006359     -0.000385
     -4.19752     -3.37737      7.78514         0.002743      0.004000      0.004683
     -3.33210     -0.86177      7.87936         0.000099      0.006834      0.003757
     -1.69841      0.07976      9.78793         0.006927     -0.000083      0.000484
     -1.72584      1.32990      2.42987         0.006591      0.001479     -0.003531
     -1.67743      1.09561      7.34158         0.008630      0.000750      0.003521
     -1.07785      1.92425      4.89633        -0.002247     -0.001980     -0.001102
     -0.78866      3.53405      6.96897        -0.004892      0.001889     -0.003659
     -0.73835     -1.37146      7.75675        -0.001861     -0.004666     -0.001548
     -0.52315     -1.06091     11.93252         0.002493      0.000536      0.004461
     -4.71195      1.54638      9.81538         0.042598     -0.054491      0.058072
      0.78376     -3.48934      7.71534         0.009660      0.003104     -0.001507
      0.85969      5.54865      6.63468         0.005524     -0.008238     -0.007355
      0.77778      1.10359      3.14842         0.003615      0.003072      0.002897
      0.85465     -1.86056      9.83940        -0.003861     -0.000073      0.001225
      0.88932      1.45602      6.62273         0.006084      0.009843     -0.007420
      1.53056     -4.92514      9.80899         0.007621      0.002784     -0.002366
      1.92154     -1.09750      7.57152        -0.002939      0.009844      0.004354
      1.99175     -0.54862      4.84674        -0.009013     -0.006862      0.000724
     -2.10164      1.02893     12.22462        -0.007398     -0.002515     -0.004352
     -5.84023     -1.32543      7.22333         0.003973      0.004343     -0.003201
     -1.70796      6.01200      7.13734         0.007812      0.003520      0.004198
      3.40278      1.22755      3.47396         0.000180      0.004385      0.012685
      3.71886      0.90582      6.58238         0.005157      0.000659     -0.004525
      4.56597      3.38570      6.99403         0.007143      0.000511      0.000917
     -4.59861     -1.83615      8.14152         0.002157      0.007867      0.002586
     -1.85453     -0.27144      8.19751         0.006337      0.000336      0.002365
     -1.85370     -0.32426     11.35964         0.003764     -0.004686     -0.001342
     -0.65440      5.03355      6.36611         0.002010      0.003726     -0.003024
     -0.61637      1.97877      6.46625         0.004109      0.004629     -0.003646
     -0.57339      1.98020      3.35499         0.005666      0.004124      0.000918
      0.73237     -1.93689      8.22889         0.000941      0.004122      0.001489
      0.75906     -1.94300     11.44604         0.004023      0.002761      0.002921
      0.92160     -4.98945      8.31200         0.003185      0.004086     -0.001100
      2.12439      0.27168      3.35774         0.004420      0.002011      0.008473
      4.96269      1.88214      6.45816         0.010534      0.001900     -0.005503
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23719597 eV

  ML energy  without entropy=     -320.23719597  ML energy(sigma->0) =     -320.23719597

      MLFF:  cpu time      0.0127: real time      0.0226
     LOOP+:  cpu time      0.0127: real time      0.0226

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.46854649 E(eV): -.32023720E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      816  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.44789   -13.98172   -12.48746     1.15657    -0.63671     0.24699
  in kB     -26.77916   -27.84220   -24.86663     2.30312    -1.26790     0.49184
  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.   -26.779     -27.842     -24.866       2.303      -1.268       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)
 -----------------------------------------------------------------------------------
      2.14415      0.27430      6.57063         0.004238      0.007149     -0.003357
     -4.19078      2.41663      9.28750        -0.072726     -0.041331     -0.061003
      1.30438     -1.86557      4.83829        -0.036047      0.009396     -0.000303
      0.28393     -1.72639      5.21827        -0.009005      0.007800     -0.002200
      1.28445     -2.25791      3.81945        -0.009459      0.001120      0.000197
      1.87354     -2.52834      5.49750        -0.013751     -0.000026      0.001739
     -1.06362      5.11215      4.80488        -0.004582      0.006348     -0.000381
     -4.19750     -3.37733      7.78518         0.002735      0.003990      0.004669
     -3.33209     -0.86171      7.87940         0.000104      0.006807      0.003741
     -1.69835      0.07976      9.78794         0.006892     -0.000068      0.000489
     -1.72578      1.32991      2.42984         0.006556      0.001485     -0.003521
     -1.67735      1.09562      7.34161         0.008607      0.000741      0.003496
     -1.07787      1.92423      4.89632        -0.002203     -0.002009     -0.001110
     -0.78870      3.53406      6.96893        -0.004873      0.001867     -0.003667
     -0.73836     -1.37150      7.75673        -0.001852     -0.004636     -0.001520
     -0.52313     -1.06091     11.93256         0.002488      0.000549      0.004438
     -4.71160      1.54592      9.81587         0.042645     -0.054071      0.057806
      0.78384     -3.48932      7.71533         0.009562      0.003081     -0.001485
      0.85973      5.54858      6.63462         0.005509     -0.008216     -0.007331
      0.77781      1.10361      3.14844         0.003612      0.003070      0.002820
      0.85462     -1.86056      9.83941        -0.003817     -0.000064      0.001224
      0.88938      1.45610      6.62267         0.006080      0.009808     -0.007377
      1.53063     -4.92511      9.80897         0.007596      0.002797     -0.002353
      1.92151     -1.09741      7.57155        -0.002930      0.009782      0.004320
      1.99167     -0.54867      4.84674        -0.009068     -0.006852      0.000721
     -2.10170      1.02891     12.22459        -0.007390     -0.002511     -0.004317
     -5.84020     -1.32539      7.22330         0.003959      0.004338     -0.003179
     -1.70790      6.01203      7.13738         0.007785      0.003471      0.004207
      3.40278      1.22759      3.47407         0.000174      0.004315      0.012702
      3.71890      0.90583      6.58234         0.005139      0.000644     -0.004531
      4.56603      3.38570      6.99404         0.007103      0.000517      0.000911
     -4.59860     -1.83611      8.14154         0.002154      0.007844      0.002582
     -1.85450     -0.27144      8.19752         0.006313      0.000350      0.002368
     -1.85369     -0.32428     11.35963         0.003742     -0.004656     -0.001327
     -0.65439      5.03356      6.36610         0.002014      0.003696     -0.003010
     -0.61635      1.97879      6.46623         0.004123      0.004587     -0.003649
     -0.57336      1.98022      3.35500         0.005659      0.004105      0.000882
      0.73238     -1.93687      8.22890         0.000932      0.004098      0.001497
      0.75907     -1.94299     11.44606         0.004013      0.002767      0.002914
      0.92161     -4.98943      8.31200         0.003128      0.004053     -0.001066
      2.12441      0.27169      3.35778         0.004367      0.001960      0.008454
      4.96274      1.88214      6.45814         0.010476      0.001907     -0.005489
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23744147 eV

  ML energy  without entropy=     -320.23744147  ML energy(sigma->0) =     -320.23744147

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.47033127 E(eV): -.32023744E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      817  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45220   -13.98884   -12.48795     1.15337    -0.63589     0.24793
  in kB     -26.78775   -27.85637   -24.86760     2.29673    -1.26626     0.49371
  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.   -26.787     -27.856     -24.867       2.297      -1.266       0.494
  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)
 -----------------------------------------------------------------------------------
      2.14417      0.27433      6.57061         0.004221      0.007093     -0.003359
     -4.19161      2.41617      9.28681        -0.072316     -0.041263     -0.060778
      1.30397     -1.86546      4.83829        -0.036030      0.009382     -0.000296
      0.28353     -1.72604      5.21817        -0.008999      0.007791     -0.002194
      1.28402     -2.25786      3.81946        -0.009454      0.001116      0.000199
      1.87292     -2.52834      5.49758        -0.013738     -0.000021      0.001738
     -1.06366      5.11220      4.80487        -0.004562      0.006337     -0.000377
     -4.19748     -3.37730      7.78522         0.002726      0.003979      0.004654
     -3.33209     -0.86165      7.87943         0.000109      0.006781      0.003725
     -1.69829      0.07976      9.78794         0.006857     -0.000054      0.000493
     -1.72573      1.32992      2.42981         0.006521      0.001491     -0.003511
     -1.67728      1.09562      7.34165         0.008585      0.000732      0.003471
     -1.07789      1.92422      4.89631        -0.002160     -0.002037     -0.001118
     -0.78874      3.53408      6.96890        -0.004855      0.001846     -0.003676
     -0.73838     -1.37154      7.75672        -0.001842     -0.004607     -0.001492
     -0.52311     -1.06090     11.93259         0.002483      0.000561      0.004415
     -4.71124      1.54545      9.81637         0.042689     -0.053652      0.057538
      0.78392     -3.48929      7.71532         0.009464      0.003058     -0.001463
      0.85978      5.54851      6.63456         0.005495     -0.008194     -0.007307
      0.77785      1.10364      3.14847         0.003609      0.003067      0.002743
      0.85458     -1.86057      9.83942        -0.003774     -0.000054      0.001223
      0.88943      1.45618      6.62261         0.006075      0.009774     -0.007335
      1.53069     -4.92509      9.80895         0.007570      0.002810     -0.002340
      1.92149     -1.09733      7.57159        -0.002920      0.009719      0.004286
      1.99160     -0.54873      4.84675        -0.009123     -0.006842      0.000718
     -2.10177      1.02889     12.22455        -0.007382     -0.002507     -0.004282
     -5.84016     -1.32536      7.22327         0.003944      0.004333     -0.003157
     -1.70783      6.01206      7.13741         0.007758      0.003423      0.004215
      3.40278      1.22763      3.47418         0.000168      0.004246      0.012719
      3.71895      0.90584      6.58230         0.005121      0.000628     -0.004536
      4.56609      3.38571      6.99405         0.007063      0.000523      0.000906
     -4.59859     -1.83607      8.14155         0.002150      0.007820      0.002578
     -1.85447     -0.27144      8.19753         0.006289      0.000363      0.002372
     -1.85367     -0.32430     11.35962         0.003721     -0.004627     -0.001312
     -0.65438      5.03358      6.36608         0.002018      0.003666     -0.002996
     -0.61633      1.97881      6.46621         0.004137      0.004546     -0.003652
     -0.57333      1.98024      3.35500         0.005652      0.004085      0.000846
      0.73238     -1.93685      8.22890         0.000922      0.004075      0.001504
      0.75909     -1.94297     11.44607         0.004003      0.002773      0.002907
      0.92163     -4.98941      8.31199         0.003072      0.004020     -0.001032
      2.12444      0.27170      3.35782         0.004314      0.001909      0.008435
      4.96279      1.88215      6.45811         0.010418      0.001914     -0.005474
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23768576 eV

  ML energy  without entropy=     -320.23768576  ML energy(sigma->0) =     -320.23768576

      MLFF:  cpu time      0.0100: real time      0.0158
     LOOP+:  cpu time      0.0100: real time      0.0158

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.47211517 E(eV): -.32023769E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      818  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.45651   -13.99594   -12.48842     1.15015    -0.63506     0.24887
  in kB     -26.79633   -27.87052   -24.86856     2.29033    -1.26461     0.49558
  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.   -26.796     -27.870     -24.868       2.290      -1.265       0.496
  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)
 -----------------------------------------------------------------------------------
      2.14420      0.27437      6.57059         0.004203      0.007036     -0.003360
     -4.19244      2.41570      9.28612        -0.071906     -0.041193     -0.060550
      1.30357     -1.86535      4.83829        -0.036012      0.009368     -0.000290
      0.28312     -1.72568      5.21807        -0.008992      0.007782     -0.002188
      1.28359     -2.25780      3.81947        -0.009450      0.001113      0.000200
      1.87230     -2.52835      5.49766        -0.013724     -0.000016      0.001738
     -1.06370      5.11226      4.80487        -0.004543      0.006325     -0.000374
     -4.19745     -3.37726      7.78526         0.002718      0.003969      0.004639
     -3.33209     -0.86159      7.87946         0.000115      0.006754      0.003710
     -1.69823      0.07976      9.78794         0.006823     -0.000039      0.000498
     -1.72567      1.32994      2.42978         0.006487      0.001496     -0.003501
     -1.67721      1.09563      7.34168         0.008563      0.000722      0.003446
     -1.07791      1.92420      4.89630        -0.002117     -0.002066     -0.001127
     -0.78879      3.53409      6.96887        -0.004836      0.001824     -0.003684
     -0.73840     -1.37158      7.75671        -0.001833     -0.004579     -0.001464
     -0.52309     -1.06090     11.93263         0.002477      0.000573      0.004392
     -4.71088      1.54499      9.81686         0.042730     -0.053234      0.057267
      0.78401     -3.48926      7.71531         0.009367      0.003034     -0.001441
      0.85983      5.54844      6.63450         0.005481     -0.008171     -0.007284
      0.77788      1.10367      3.14849         0.003606      0.003065      0.002667
      0.85455     -1.86057      9.83944        -0.003730     -0.000044      0.001222
      0.88948      1.45627      6.62254         0.006071      0.009739     -0.007292
      1.53075     -4.92507      9.80893         0.007544      0.002822     -0.002328
      1.92146     -1.09725      7.57163        -0.002910      0.009657      0.004253
      1.99152     -0.54879      4.84675        -0.009177     -0.006831      0.000715
     -2.10183      1.02887     12.22451        -0.007373     -0.002503     -0.004247
     -5.84013     -1.32532      7.22324         0.003929      0.004327     -0.003134
     -1.70776      6.01209      7.13745         0.007730      0.003374      0.004223
      3.40278      1.22767      3.47429         0.000161      0.004176      0.012736
      3.71899      0.90584      6.58226         0.005102      0.000612     -0.004542
      4.56615      3.38571      6.99405         0.007023      0.000529      0.000901
     -4.59858     -1.83604      8.14156         0.002147      0.007797      0.002574
     -1.85444     -0.27144      8.19754         0.006266      0.000376      0.002376
     -1.85365     -0.32432     11.35962         0.003699     -0.004598     -0.001297
     -0.65437      5.03360      6.36607         0.002022      0.003636     -0.002982
     -0.61631      1.97884      6.46619         0.004151      0.004505     -0.003654
     -0.57330      1.98026      3.35501         0.005645      0.004066      0.000810
      0.73239     -1.93683      8.22891         0.000913      0.004052      0.001512
      0.75911     -1.94296     11.44609         0.003993      0.002779      0.002900
      0.92165     -4.98939      8.31198         0.003016      0.003987     -0.000998
      2.12446      0.27171      3.35786         0.004262      0.001858      0.008416
      4.96284      1.88216      6.45808         0.010360      0.001921     -0.005460
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23792884 eV

  ML energy  without entropy=     -320.23792884  ML energy(sigma->0) =     -320.23792884

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.47389817 E(eV): -.32023793E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      819  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46081   -14.00303   -12.48889     1.14693    -0.63423     0.24981
  in kB     -26.80490   -27.88463   -24.86949     2.28391    -1.26297     0.49746
  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.   -26.805     -27.885     -24.869       2.284      -1.263       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)
 -----------------------------------------------------------------------------------
      2.14422      0.27440      6.57057         0.004186      0.006980     -0.003362
     -4.19327      2.41523      9.28542        -0.071495     -0.041121     -0.060321
      1.30316     -1.86525      4.83828        -0.035994      0.009354     -0.000284
      0.28271     -1.72533      5.21797        -0.008986      0.007773     -0.002181
      1.28316     -2.25775      3.81948        -0.009445      0.001110      0.000202
      1.87168     -2.52835      5.49774        -0.013711     -0.000012      0.001738
     -1.06374      5.11231      4.80487        -0.004523      0.006313     -0.000370
     -4.19743     -3.37723      7.78530         0.002710      0.003959      0.004624
     -3.33209     -0.86154      7.87949         0.000120      0.006728      0.003695
     -1.69817      0.07976      9.78795         0.006789     -0.000025      0.000502
     -1.72561      1.32995      2.42975         0.006452      0.001502     -0.003491
     -1.67713      1.09563      7.34170         0.008540      0.000712      0.003421
     -1.07793      1.92418      4.89629        -0.002073     -0.002094     -0.001135
     -0.78883      3.53411      6.96884        -0.004817      0.001803     -0.003692
     -0.73841     -1.37162      7.75669        -0.001823     -0.004550     -0.001436
     -0.52307     -1.06089     11.93267         0.002472      0.000585      0.004369
     -4.71051      1.54452      9.81735         0.042767     -0.052816      0.056995
      0.78409     -3.48924      7.71529         0.009269      0.003011     -0.001419
      0.85987      5.54837      6.63443         0.005466     -0.008149     -0.007260
      0.77791      1.10369      3.14852         0.003603      0.003063      0.002590
      0.85452     -1.86057      9.83945        -0.003687     -0.000035      0.001221
      0.88953      1.45635      6.62248         0.006066      0.009705     -0.007249
      1.53082     -4.92504      9.80891         0.007519      0.002834     -0.002315
      1.92144     -1.09716      7.57167        -0.002901      0.009594      0.004219
      1.99145     -0.54885      4.84676        -0.009230     -0.006820      0.000712
     -2.10189      1.02885     12.22448        -0.007364     -0.002499     -0.004212
     -5.84009     -1.32528      7.22322         0.003915      0.004321     -0.003112
     -1.70770      6.01212      7.13748         0.007703      0.003326      0.004231
      3.40278      1.22770      3.47439         0.000156      0.004108      0.012753
      3.71904      0.90585      6.58223         0.005084      0.000596     -0.004547
      4.56621      3.38572      6.99406         0.006983      0.000534      0.000896
     -4.59857     -1.83600      8.14157         0.002144      0.007773      0.002570
     -1.85441     -0.27144      8.19755         0.006242      0.000389      0.002380
     -1.85363     -0.32435     11.35961         0.003678     -0.004569     -0.001282
     -0.65436      5.03362      6.36605         0.002025      0.003605     -0.002968
     -0.61629      1.97886      6.46618         0.004165      0.004463     -0.003657
     -0.57328      1.98028      3.35501         0.005638      0.004047      0.000774
      0.73239     -1.93681      8.22892         0.000903      0.004028      0.001519
      0.75913     -1.94295     11.44610         0.003983      0.002784      0.002893
      0.92166     -4.98937      8.31198         0.002961      0.003954     -0.000964
      2.12448      0.27172      3.35790         0.004209      0.001807      0.008396
      4.96289      1.88217      6.45806         0.010302      0.001927     -0.005445
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23817072 eV

  ML energy  without entropy=     -320.23817072  ML energy(sigma->0) =     -320.23817072

      MLFF:  cpu time      0.0100: real time      0.0205
     LOOP+:  cpu time      0.0100: real time      0.0205

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.47568028 E(eV): -.32023817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      820  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46511   -14.01011   -12.48936     1.14370    -0.63341     0.25075
  in kB     -26.81346   -27.89872   -24.87041     2.27748    -1.26132     0.49933
  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.   -26.813     -27.899     -24.870       2.277      -1.261       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)
 -----------------------------------------------------------------------------------
      2.14424      0.27444      6.57056         0.004169      0.006924     -0.003362
     -4.19409      2.41476      9.28473        -0.071083     -0.041047     -0.060091
      1.30275     -1.86514      4.83828        -0.035976      0.009342     -0.000277
      0.28230     -1.72498      5.21787        -0.008979      0.007764     -0.002175
      1.28273     -2.25770      3.81949        -0.009441      0.001107      0.000203
      1.87105     -2.52835      5.49782        -0.013697     -0.000007      0.001737
     -1.06378      5.11237      4.80487        -0.004503      0.006300     -0.000366
     -4.19741     -3.37720      7.78534         0.002701      0.003948      0.004608
     -3.33209     -0.86148      7.87952         0.000125      0.006701      0.003680
     -1.69812      0.07976      9.78795         0.006755     -0.000010      0.000507
     -1.72556      1.32996      2.42972         0.006417      0.001508     -0.003480
     -1.67706      1.09564      7.34173         0.008518      0.000703      0.003396
     -1.07794      1.92417      4.89628        -0.002030     -0.002122     -0.001143
     -0.78887      3.53413      6.96881        -0.004798      0.001781     -0.003699
     -0.73843     -1.37166      7.75668        -0.001814     -0.004522     -0.001408
     -0.52305     -1.06089     11.93271         0.002467      0.000597      0.004347
     -4.71015      1.54406      9.81785         0.042800     -0.052398      0.056720
      0.78417     -3.48921      7.71528         0.009172      0.002987     -0.001397
      0.85992      5.54830      6.63437         0.005452     -0.008126     -0.007237
      0.77794      1.10372      3.14854         0.003600      0.003060      0.002514
      0.85448     -1.86057      9.83946        -0.003644     -0.000025      0.001220
      0.88958      1.45644      6.62242         0.006061      0.009670     -0.007206
      1.53088     -4.92502      9.80889         0.007493      0.002846     -0.002303
      1.92141     -1.09708      7.57170        -0.002891      0.009531      0.004185
      1.99137     -0.54891      4.84677        -0.009282     -0.006809      0.000709
     -2.10196      1.02883     12.22444        -0.007355     -0.002495     -0.004177
     -5.84006     -1.32525      7.22319         0.003900      0.004315     -0.003090
     -1.70763      6.01215      7.13752         0.007676      0.003277      0.004239
      3.40278      1.22774      3.47450         0.000151      0.004039      0.012769
      3.71908      0.90585      6.58219         0.005066      0.000581     -0.004552
      4.56627      3.38572      6.99407         0.006943      0.000540      0.000891
     -4.59856     -1.83596      8.14159         0.002141      0.007749      0.002566
     -1.85438     -0.27143      8.19757         0.006219      0.000402      0.002384
     -1.85361     -0.32437     11.35960         0.003656     -0.004541     -0.001267
     -0.65435      5.03364      6.36604         0.002029      0.003575     -0.002954
     -0.61627      1.97888      6.46616         0.004179      0.004422     -0.003659
     -0.57325      1.98030      3.35502         0.005630      0.004027      0.000738
      0.73240     -1.93679      8.22893         0.000894      0.004005      0.001526
      0.75915     -1.94293     11.44611         0.003974      0.002790      0.002886
      0.92168     -4.98935      8.31197         0.002906      0.003921     -0.000930
      2.12450      0.27173      3.35794         0.004157      0.001756      0.008377
      4.96294      1.88218      6.45803         0.010244      0.001934     -0.005430
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23841138 eV

  ML energy  without entropy=     -320.23841138  ML energy(sigma->0) =     -320.23841138

      MLFF:  cpu time      0.0104: real time      0.0127
     LOOP+:  cpu time      0.0104: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.47746149 E(eV): -.32023841E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      821  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.46941   -14.01717   -12.48981     1.14046    -0.63258     0.25170
  in kB     -26.82202   -27.91278   -24.87131     2.27103    -1.25967     0.50121
  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.   -26.822     -27.913     -24.871       2.271      -1.260       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)
 -----------------------------------------------------------------------------------
      2.14426      0.27448      6.57054         0.004152      0.006868     -0.003363
     -4.19491      2.41429      9.28404        -0.070671     -0.040970     -0.059859
      1.30234     -1.86503      4.83828        -0.035957      0.009329     -0.000271
      0.28189     -1.72462      5.21777        -0.008972      0.007755     -0.002168
      1.28230     -2.25765      3.81950        -0.009437      0.001105      0.000204
      1.87043     -2.52835      5.49789        -0.013683     -0.000003      0.001737
     -1.06382      5.11242      4.80486        -0.004483      0.006288     -0.000363
     -4.19738     -3.37716      7.78538         0.002693      0.003938      0.004593
     -3.33209     -0.86142      7.87956         0.000131      0.006674      0.003665
     -1.69806      0.07976      9.78796         0.006721      0.000004      0.000512
     -1.72550      1.32997      2.42969         0.006382      0.001513     -0.003469
     -1.67699      1.09565      7.34176         0.008495      0.000693      0.003371
     -1.07796      1.92415      4.89627        -0.001987     -0.002149     -0.001151
     -0.78891      3.53414      6.96878        -0.004779      0.001759     -0.003707
     -0.73844     -1.37169      7.75667        -0.001804     -0.004493     -0.001380
     -0.52303     -1.06088     11.93275         0.002461      0.000609      0.004324
     -4.70979      1.54361      9.81834         0.042831     -0.051982      0.056442
      0.78425     -3.48918      7.71527         0.009075      0.002964     -0.001375
      0.85997      5.54823      6.63431         0.005438     -0.008103     -0.007213
      0.77797      1.10375      3.14856         0.003596      0.003058      0.002438
      0.85445     -1.86057      9.83947        -0.003601     -0.000016      0.001220
      0.88963      1.45652      6.62235         0.006057      0.009635     -0.007163
      1.53095     -4.92500      9.80887         0.007467      0.002858     -0.002290
      1.92139     -1.09700      7.57174        -0.002882      0.009468      0.004152
      1.99129     -0.54896      4.84677        -0.009334     -0.006797      0.000706
     -2.10202      1.02880     12.22440        -0.007346     -0.002491     -0.004142
     -5.84003     -1.32521      7.22316         0.003885      0.004309     -0.003068
     -1.70757      6.01217      7.13755         0.007648      0.003229      0.004247
      3.40279      1.22778      3.47461         0.000146      0.003971      0.012785
      3.71912      0.90586      6.58215         0.005047      0.000565     -0.004557
      4.56633      3.38572      6.99408         0.006903      0.000545      0.000887
     -4.59855     -1.83592      8.14160         0.002137      0.007725      0.002561
     -1.85435     -0.27143      8.19758         0.006195      0.000414      0.002387
     -1.85360     -0.32439     11.35960         0.003635     -0.004512     -0.001252
     -0.65434      5.03365      6.36602         0.002033      0.003544     -0.002940
     -0.61625      1.97890      6.46614         0.004193      0.004380     -0.003661
     -0.57322      1.98032      3.35502         0.005623      0.004007      0.000703
      0.73240     -1.93677      8.22893         0.000885      0.003981      0.001533
      0.75917     -1.94292     11.44613         0.003964      0.002795      0.002879
      0.92169     -4.98933      8.31197         0.002851      0.003887     -0.000896
      2.12452      0.27174      3.35798         0.004105      0.001706      0.008357
      4.96299      1.88219      6.45800         0.010186      0.001940     -0.005415
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23865083 eV

  ML energy  without entropy=     -320.23865083  ML energy(sigma->0) =     -320.23865083

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.47924180 E(eV): -.32023865E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      822  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47370   -14.02421   -12.49025     1.13721    -0.63175     0.25264
  in kB     -26.83056   -27.92681   -24.87219     2.26457    -1.25802     0.50308
  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.   -26.830     -27.927     -24.872       2.265      -1.258       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)
 -----------------------------------------------------------------------------------
      2.14428      0.27451      6.57052         0.004136      0.006812     -0.003363
     -4.19573      2.41382      9.28335        -0.070257     -0.040892     -0.059625
      1.30193     -1.86493      4.83827        -0.035938      0.009317     -0.000264
      0.28148     -1.72427      5.21767        -0.008965      0.007747     -0.002161
      1.28187     -2.25760      3.81951        -0.009432      0.001102      0.000205
      1.86980     -2.52835      5.49797        -0.013669      0.000002      0.001735
     -1.06386      5.11247      4.80486        -0.004464      0.006275     -0.000359
     -4.19736     -3.37713      7.78542         0.002685      0.003927      0.004577
     -3.33209     -0.86136      7.87959         0.000136      0.006648      0.003651
     -1.69800      0.07976      9.78796         0.006687      0.000017      0.000517
     -1.72545      1.32999      2.42966         0.006347      0.001518     -0.003458
     -1.67691      1.09565      7.34179         0.008472      0.000683      0.003346
     -1.07798      1.92413      4.89626        -0.001943     -0.002177     -0.001159
     -0.78895      3.53416      6.96875        -0.004760      0.001737     -0.003714
     -0.73846     -1.37173      7.75666        -0.001795     -0.004465     -0.001352
     -0.52301     -1.06088     11.93278         0.002456      0.000620      0.004301
     -4.70942      1.54315      9.81883         0.042858     -0.051566      0.056163
      0.78433     -3.48916      7.71526         0.008978      0.002940     -0.001353
      0.86001      5.54816      6.63425         0.005423     -0.008081     -0.007189
      0.77800      1.10377      3.14859         0.003593      0.003056      0.002362
      0.85442     -1.86057      9.83948        -0.003558     -0.000006      0.001219
      0.88969      1.45660      6.62229         0.006052      0.009600     -0.007120
      1.53101     -4.92497      9.80885         0.007442      0.002870     -0.002277
      1.92136     -1.09691      7.57177        -0.002872      0.009405      0.004118
      1.99121     -0.54902      4.84678        -0.009385     -0.006784      0.000703
     -2.10208      1.02878     12.22437        -0.007337     -0.002487     -0.004107
     -5.83999     -1.32517      7.22314         0.003871      0.004302     -0.003046
     -1.70750      6.01220      7.13759         0.007621      0.003181      0.004254
      3.40279      1.22781      3.47472         0.000142      0.003904      0.012800
      3.71917      0.90586      6.58211         0.005029      0.000550     -0.004561
      4.56639      3.38573      6.99409         0.006862      0.000551      0.000882
     -4.59854     -1.83588      8.14161         0.002134      0.007701      0.002557
     -1.85432     -0.27143      8.19759         0.006172      0.000426      0.002391
     -1.85358     -0.32441     11.35959         0.003614     -0.004484     -0.001237
     -0.65433      5.03367      6.36601         0.002036      0.003513     -0.002925
     -0.61623      1.97892      6.46612         0.004206      0.004339     -0.003663
     -0.57319      1.98034      3.35502         0.005616      0.003987      0.000667
      0.73241     -1.93675      8.22894         0.000876      0.003957      0.001540
      0.75919     -1.94291     11.44614         0.003954      0.002800      0.002871
      0.92171     -4.98931      8.31196         0.002796      0.003854     -0.000862
      2.12454      0.27175      3.35802         0.004053      0.001656      0.008337
      4.96304      1.88220      6.45798         0.010129      0.001946     -0.005399
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23888906 eV

  ML energy  without entropy=     -320.23888906  ML energy(sigma->0) =     -320.23888906

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.48102120 E(eV): -.32023889E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      823  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.47799   -14.03124   -12.49068     1.13396    -0.63092     0.25358
  in kB     -26.83910   -27.94081   -24.87306     2.25809    -1.25637     0.50496
  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.   -26.839     -27.941     -24.873       2.258      -1.256       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)
 -----------------------------------------------------------------------------------
      2.14430      0.27455      6.57051         0.004119      0.006756     -0.003363
     -4.19655      2.41335      9.28266        -0.069843     -0.040812     -0.059390
      1.30151     -1.86482      4.83827        -0.035919      0.009306     -0.000258
      0.28107     -1.72391      5.21757        -0.008958      0.007739     -0.002154
      1.28144     -2.25755      3.81951        -0.009428      0.001100      0.000206
      1.86917     -2.52835      5.49805        -0.013655      0.000007      0.001734
     -1.06389      5.11253      4.80486        -0.004444      0.006261     -0.000355
     -4.19734     -3.37709      7.78546         0.002677      0.003917      0.004561
     -3.33209     -0.86130      7.87962         0.000141      0.006621      0.003636
     -1.69794      0.07976      9.78796         0.006654      0.000031      0.000521
     -1.72539      1.33000      2.42963         0.006312      0.001523     -0.003447
     -1.67684      1.09566      7.34182         0.008450      0.000673      0.003321
     -1.07800      1.92411      4.89625        -0.001900     -0.002204     -0.001166
     -0.78899      3.53417      6.96872        -0.004741      0.001715     -0.003721
     -0.73847     -1.37177      7.75664        -0.001785     -0.004437     -0.001324
     -0.52298     -1.06087     11.93282         0.002451      0.000631      0.004279
     -4.70905      1.54270      9.81932         0.042882     -0.051150      0.055881
      0.78441     -3.48913      7.71524         0.008881      0.002916     -0.001331
      0.86006      5.54809      6.63418         0.005408     -0.008058     -0.007165
      0.77803      1.10380      3.14861         0.003590      0.003053      0.002286
      0.85439     -1.86057      9.83949        -0.003515      0.000004      0.001218
      0.88974      1.45669      6.62223         0.006047      0.009564     -0.007077
      1.53108     -4.92495      9.80883         0.007416      0.002882     -0.002265
      1.92134     -1.09683      7.57181        -0.002862      0.009342      0.004085
      1.99113     -0.54908      4.84679        -0.009436     -0.006771      0.000700
     -2.10215      1.02876     12.22433        -0.007327     -0.002483     -0.004072
     -5.83996     -1.32513      7.22311         0.003856      0.004295     -0.003025
     -1.70743      6.01223      7.13763         0.007593      0.003132      0.004261
      3.40279      1.22785      3.47483         0.000138      0.003836      0.012815
      3.71921      0.90587      6.58207         0.005010      0.000534     -0.004566
      4.56645      3.38573      6.99409         0.006822      0.000556      0.000877
     -4.59853     -1.83585      8.14162         0.002130      0.007676      0.002552
     -1.85429     -0.27143      8.19760         0.006149      0.000438      0.002395
     -1.85356     -0.32444     11.35958         0.003593     -0.004456     -0.001222
     -0.65432      5.03369      6.36600         0.002040      0.003482     -0.002911
     -0.61621      1.97895      6.46611         0.004220      0.004297     -0.003665
     -0.57317      1.98036      3.35503         0.005609      0.003967      0.000632
      0.73241     -1.93673      8.22895         0.000867      0.003933      0.001547
      0.75921     -1.94289     11.44616         0.003944      0.002804      0.002864
      0.92172     -4.98929      8.31196         0.002742      0.003821     -0.000829
      2.12456      0.27176      3.35806         0.004001      0.001606      0.008316
      4.96309      1.88221      6.45795         0.010071      0.001951     -0.005384
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23912607 eV

  ML energy  without entropy=     -320.23912607  ML energy(sigma->0) =     -320.23912607

      MLFF:  cpu time      0.0100: real time      0.0228
     LOOP+:  cpu time      0.0100: real time      0.0228

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.48279971 E(eV): -.32023913E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      824  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48227   -14.03826   -12.49111     1.13070    -0.63009     0.25452
  in kB     -26.84762   -27.95478   -24.87391     2.25159    -1.25472     0.50683
  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.   -26.847     -27.955     -24.874       2.252      -1.255       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)
 -----------------------------------------------------------------------------------
      2.14432      0.27458      6.57049         0.004102      0.006701     -0.003363
     -4.19736      2.41288      9.28197        -0.069428     -0.040729     -0.059154
      1.30110     -1.86471      4.83827        -0.035900      0.009295     -0.000252
      0.28066     -1.72355      5.21747        -0.008951      0.007730     -0.002147
      1.28100     -2.25750      3.81952        -0.009424      0.001099      0.000207
      1.86854     -2.52835      5.49813        -0.013641      0.000011      0.001733
     -1.06393      5.11258      4.80485        -0.004424      0.006248     -0.000352
     -4.19731     -3.37706      7.78550         0.002669      0.003906      0.004545
     -3.33209     -0.86125      7.87965         0.000146      0.006594      0.003622
     -1.69788      0.07976      9.78797         0.006621      0.000044      0.000526
     -1.72534      1.33001      2.42960         0.006277      0.001528     -0.003436
     -1.67677      1.09567      7.34185         0.008427      0.000662      0.003296
     -1.07802      1.92409      4.89624        -0.001857     -0.002231     -0.001174
     -0.78903      3.53419      6.96868        -0.004722      0.001694     -0.003728
     -0.73849     -1.37181      7.75663        -0.001775     -0.004409     -0.001297
     -0.52296     -1.06087     11.93286         0.002445      0.000642      0.004256
     -4.70868      1.54225      9.81980         0.042903     -0.050736      0.055598
      0.78449     -3.48911      7.71523         0.008785      0.002892     -0.001309
      0.86011      5.54802      6.63412         0.005394     -0.008035     -0.007141
      0.77806      1.10382      3.14863         0.003587      0.003050      0.002211
      0.85436     -1.86057      9.83950        -0.003473      0.000013      0.001218
      0.88979      1.45677      6.62217         0.006041      0.009529     -0.007033
      1.53114     -4.92492      9.80881         0.007390      0.002893     -0.002252
      1.92131     -1.09675      7.57185        -0.002853      0.009279      0.004052
      1.99105     -0.54914      4.84679        -0.009486     -0.006758      0.000698
     -2.10221      1.02874     12.22429        -0.007317     -0.002479     -0.004037
     -5.83993     -1.32510      7.22308         0.003841      0.004287     -0.003003
     -1.70737      6.01226      7.13766         0.007566      0.003084      0.004269
      3.40279      1.22788      3.47494         0.000134      0.003770      0.012830
      3.71925      0.90587      6.58203         0.004992      0.000518     -0.004570
      4.56651      3.38574      6.99410         0.006782      0.000561      0.000872
     -4.59852     -1.83581      8.14164         0.002126      0.007652      0.002548
     -1.85426     -0.27143      8.19761         0.006126      0.000450      0.002399
     -1.85354     -0.32446     11.35958         0.003573     -0.004429     -0.001207
     -0.65431      5.03371      6.36598         0.002043      0.003451     -0.002896
     -0.61619      1.97897      6.46609         0.004233      0.004256     -0.003666
     -0.57314      1.98038      3.35503         0.005602      0.003947      0.000596
      0.73241     -1.93671      8.22896         0.000858      0.003909      0.001553
      0.75923     -1.94288     11.44617         0.003934      0.002809      0.002857
      0.92173     -4.98928      8.31196         0.002688      0.003787     -0.000795
      2.12458      0.27177      3.35810         0.003950      0.001557      0.008296
      4.96314      1.88222      6.45792         0.010014      0.001956     -0.005368
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23936185 eV

  ML energy  without entropy=     -320.23936185  ML energy(sigma->0) =     -320.23936185

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.48457730 E(eV): -.32023936E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      825  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.48654   -14.04526   -12.49153     1.12743    -0.62926     0.25546
  in kB     -26.85613   -27.96872   -24.87473     2.24508    -1.25307     0.50871
  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.   -26.856     -27.969     -24.875       2.245      -1.253       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)
 -----------------------------------------------------------------------------------
      2.14434      0.27462      6.57047         0.004086      0.006645     -0.003362
     -4.19817      2.41241      9.28129        -0.069012     -0.040644     -0.058916
      1.30069     -1.86461      4.83826        -0.035880      0.009285     -0.000245
      0.28024     -1.72320      5.21737        -0.008943      0.007722     -0.002140
      1.28057     -2.25745      3.81953        -0.009420      0.001097      0.000209
      1.86791     -2.52835      5.49821        -0.013626      0.000016      0.001731
     -1.06397      5.11264      4.80485        -0.004404      0.006234     -0.000348
     -4.19729     -3.37703      7.78554         0.002660      0.003895      0.004529
     -3.33209     -0.86119      7.87968         0.000151      0.006567      0.003608
     -1.69782      0.07976      9.78797         0.006588      0.000057      0.000531
     -1.72528      1.33003      2.42957         0.006242      0.001533     -0.003425
     -1.67669      1.09567      7.34188         0.008404      0.000652      0.003270
     -1.07803      1.92408      4.89623        -0.001813     -0.002257     -0.001182
     -0.78907      3.53420      6.96865        -0.004702      0.001672     -0.003735
     -0.73851     -1.37185      7.75662        -0.001766     -0.004382     -0.001269
     -0.52294     -1.06086     11.93290         0.002440      0.000653      0.004234
     -4.70831      1.54180      9.82029         0.042920     -0.050322      0.055312
      0.78457     -3.48908      7.71522         0.008689      0.002868     -0.001287
      0.86016      5.54795      6.63406         0.005379     -0.008012     -0.007117
      0.77809      1.10385      3.14865         0.003584      0.003047      0.002136
      0.85433     -1.86057      9.83951        -0.003430      0.000023      0.001217
      0.88984      1.45685      6.62211         0.006036      0.009493     -0.006990
      1.53121     -4.92490      9.80879         0.007364      0.002904     -0.002239
      1.92129     -1.09667      7.57188        -0.002843      0.009216      0.004018
      1.99097     -0.54920      4.84680        -0.009535     -0.006744      0.000695
     -2.10227      1.02872     12.22426        -0.007306     -0.002475     -0.004002
     -5.83989     -1.32506      7.22306         0.003826      0.004280     -0.002981
     -1.70730      6.01229      7.13770         0.007539      0.003037      0.004276
      3.40279      1.22791      3.47505         0.000130      0.003703      0.012844
      3.71930      0.90588      6.58199         0.004973      0.000503     -0.004575
      4.56657      3.38574      6.99411         0.006742      0.000567      0.000868
     -4.59851     -1.83577      8.14165         0.002123      0.007627      0.002543
     -1.85423     -0.27142      8.19762         0.006103      0.000461      0.002402
     -1.85352     -0.32448     11.35957         0.003552     -0.004401     -0.001192
     -0.65430      5.03372      6.36597         0.002046      0.003420     -0.002882
     -0.61617      1.97899      6.46607         0.004246      0.004214     -0.003668
     -0.57311      1.98040      3.35503         0.005595      0.003927      0.000561
      0.73242     -1.93669      8.22896         0.000850      0.003885      0.001560
      0.75925     -1.94287     11.44618         0.003923      0.002813      0.002850
      0.92175     -4.98926      8.31195         0.002635      0.003753     -0.000761
      2.12460      0.27178      3.35815         0.003899      0.001508      0.008275
      4.96319      1.88223      6.45790         0.009956      0.001961     -0.005353
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23959641 eV

  ML energy  without entropy=     -320.23959641  ML energy(sigma->0) =     -320.23959641

      MLFF:  cpu time      0.0099: real time      0.0179
     LOOP+:  cpu time      0.0099: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.48635398 E(eV): -.32023960E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      826  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49081   -14.05224   -12.49193     1.12415    -0.62844     0.25640
  in kB     -26.86463   -27.98263   -24.87555     2.23856    -1.25142     0.51058
  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.   -26.864     -27.983     -24.875       2.239      -1.251       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)
 -----------------------------------------------------------------------------------
      2.14437      0.27465      6.57045         0.004069      0.006589     -0.003361
     -4.19898      2.41194      9.28060        -0.068596     -0.040558     -0.058676
      1.30027     -1.86450      4.83826        -0.035860      0.009275     -0.000239
      0.27983     -1.72284      5.21727        -0.008936      0.007715     -0.002132
      1.28013     -2.25740      3.81954        -0.009416      0.001096      0.000210
      1.86728     -2.52835      5.49829        -0.013612      0.000021      0.001730
     -1.06401      5.11269      4.80485        -0.004384      0.006220     -0.000344
     -4.19727     -3.37699      7.78558         0.002652      0.003884      0.004513
     -3.33208     -0.86113      7.87971         0.000156      0.006540      0.003594
     -1.69777      0.07976      9.78798         0.006555      0.000070      0.000535
     -1.72523      1.33004      2.42954         0.006207      0.001538     -0.003413
     -1.67662      1.09568      7.34191         0.008381      0.000641      0.003245
     -1.07805      1.92406      4.89622        -0.001770     -0.002284     -0.001190
     -0.78912      3.53422      6.96862        -0.004683      0.001650     -0.003741
     -0.73852     -1.37189      7.75661        -0.001756     -0.004354     -0.001242
     -0.52292     -1.06086     11.93293         0.002434      0.000664      0.004211
     -4.70794      1.54136      9.82078         0.042935     -0.049909      0.055024
      0.78464     -3.48906      7.71521         0.008593      0.002844     -0.001266
      0.86020      5.54788      6.63400         0.005364     -0.007989     -0.007093
      0.77812      1.10388      3.14867         0.003580      0.003044      0.002060
      0.85430     -1.86057      9.83952        -0.003388      0.000032      0.001216
      0.88990      1.45693      6.62205         0.006031      0.009457     -0.006946
      1.53127     -4.92487      9.80877         0.007338      0.002915     -0.002226
      1.92126     -1.09659      7.57192        -0.002833      0.009153      0.003985
      1.99089     -0.54926      4.84680        -0.009583     -0.006730      0.000693
     -2.10234      1.02870     12.22422        -0.007296     -0.002471     -0.003967
     -5.83986     -1.32502      7.22303         0.003811      0.004272     -0.002959
     -1.70724      6.01232      7.13774         0.007511      0.002989      0.004283
      3.40279      1.22795      3.47516         0.000126      0.003636      0.012858
      3.71934      0.90588      6.58195         0.004954      0.000487     -0.004579
      4.56663      3.38575      6.99412         0.006702      0.000572      0.000863
     -4.59850     -1.83573      8.14166         0.002119      0.007602      0.002538
     -1.85420     -0.27142      8.19764         0.006080      0.000472      0.002406
     -1.85351     -0.32450     11.35957         0.003532     -0.004374     -0.001176
     -0.65429      5.03374      6.36595         0.002050      0.003388     -0.002867
     -0.61615      1.97901      6.46605         0.004260      0.004172     -0.003669
     -0.57308      1.98042      3.35504         0.005587      0.003907      0.000526
      0.73242     -1.93667      8.22897         0.000841      0.003861      0.001566
      0.75927     -1.94285     11.44620         0.003913      0.002817      0.002842
      0.92176     -4.98924      8.31195         0.002581      0.003720     -0.000728
      2.12462      0.27178      3.35819         0.003848      0.001459      0.008254
      4.96324      1.88224      6.45787         0.009899      0.001966     -0.005337
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.23982973 eV

  ML energy  without entropy=     -320.23982973  ML energy(sigma->0) =     -320.23982973

      MLFF:  cpu time      0.0099: real time      0.0155
     LOOP+:  cpu time      0.0099: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.48812975 E(eV): -.32023983E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      827  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49507   -14.05921   -12.49233     1.12087    -0.62761     0.25734
  in kB     -26.87312   -27.99651   -24.87634     2.23202    -1.24977     0.51245
  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.   -26.873     -27.996     -24.876       2.232      -1.250       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)
 -----------------------------------------------------------------------------------
      2.14439      0.27469      6.57044         0.004053      0.006533     -0.003360
     -4.19979      2.41147      9.27991        -0.068179     -0.040469     -0.058435
      1.29986     -1.86439      4.83826        -0.035840      0.009265     -0.000233
      0.27942     -1.72248      5.21717        -0.008928      0.007707     -0.002124
      1.27970     -2.25735      3.81955        -0.009412      0.001095      0.000211
      1.86665     -2.52835      5.49837        -0.013597      0.000026      0.001728
     -1.06405      5.11275      4.80484        -0.004364      0.006205     -0.000340
     -4.19724     -3.37696      7.78562         0.002644      0.003873      0.004496
     -3.33208     -0.86107      7.87975         0.000161      0.006514      0.003580
     -1.69771      0.07976      9.78798         0.006523      0.000083      0.000540
     -1.72517      1.33005      2.42951         0.006173      0.001542     -0.003402
     -1.67655      1.09568      7.34194         0.008358      0.000631      0.003220
     -1.07807      1.92404      4.89621        -0.001726     -0.002310     -0.001197
     -0.78916      3.53423      6.96859        -0.004664      0.001628     -0.003747
     -0.73854     -1.37193      7.75660        -0.001747     -0.004327     -0.001214
     -0.52290     -1.06085     11.93297         0.002429      0.000674      0.004189
     -4.70757      1.54091      9.82126         0.042946     -0.049497      0.054734
      0.78472     -3.48903      7.71520         0.008497      0.002820     -0.001244
      0.86025      5.54781      6.63394         0.005349     -0.007965     -0.007069
      0.77815      1.10390      3.14869         0.003577      0.003041      0.001985
      0.85427     -1.86057      9.83953        -0.003346      0.000042      0.001215
      0.88995      1.45702      6.62198         0.006026      0.009421     -0.006903
      1.53134     -4.92485      9.80875         0.007312      0.002926     -0.002213
      1.92124     -1.09651      7.57195        -0.002823      0.009090      0.003952
      1.99081     -0.54932      4.84681        -0.009631     -0.006715      0.000690
     -2.10240      1.02868     12.22419        -0.007285     -0.002468     -0.003933
     -5.83983     -1.32499      7.22300         0.003796      0.004263     -0.002937
     -1.70717      6.01234      7.13777         0.007484      0.002941      0.004290
      3.40279      1.22798      3.47527         0.000123      0.003570      0.012871
      3.71938      0.90589      6.58191         0.004936      0.000472     -0.004583
      4.56669      3.38575      6.99412         0.006662      0.000577      0.000859
     -4.59849     -1.83569      8.14167         0.002115      0.007577      0.002533
     -1.85417     -0.27142      8.19765         0.006058      0.000483      0.002410
     -1.85349     -0.32452     11.35956         0.003511     -0.004346     -0.001161
     -0.65428      5.03376      6.36594         0.002053      0.003357     -0.002852
     -0.61613      1.97903      6.46603         0.004273      0.004130     -0.003670
     -0.57306      1.98044      3.35504         0.005580      0.003887      0.000491
      0.73243     -1.93665      8.22898         0.000832      0.003836      0.001572
      0.75929     -1.94284     11.44621         0.003903      0.002820      0.002835
      0.92178     -4.98922      8.31194         0.002529      0.003686     -0.000694
      2.12464      0.27179      3.35823         0.003798      0.001410      0.008233
      4.96329      1.88225      6.45784         0.009842      0.001971     -0.005321
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24006182 eV

  ML energy  without entropy=     -320.24006182  ML energy(sigma->0) =     -320.24006182

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.48990460 E(eV): -.32024006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      828  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.49933   -14.06616   -12.49272     1.11758    -0.62678     0.25828
  in kB     -26.88160   -28.01035   -24.87712     2.22546    -1.24812     0.51433
  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.   -26.881     -28.010     -24.877       2.225      -1.248       0.514
  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)
 -----------------------------------------------------------------------------------
      2.14441      0.27472      6.57042         0.004037      0.006478     -0.003359
     -4.20059      2.41099      9.27923        -0.067761     -0.040378     -0.058193
      1.29944     -1.86428      4.83826        -0.035820      0.009256     -0.000227
      0.27900     -1.72212      5.21707        -0.008920      0.007699     -0.002116
      1.27926     -2.25730      3.81956        -0.009408      0.001094      0.000212
      1.86601     -2.52835      5.49845        -0.013581      0.000031      0.001725
     -1.06409      5.11280      4.80484        -0.004344      0.006191     -0.000337
     -4.19722     -3.37692      7.78566         0.002636      0.003862      0.004480
     -3.33208     -0.86102      7.87978         0.000166      0.006487      0.003566
     -1.69765      0.07976      9.78799         0.006490      0.000096      0.000545
     -1.72512      1.33006      2.42948         0.006138      0.001547     -0.003390
     -1.67647      1.09569      7.34197         0.008335      0.000620      0.003194
     -1.07808      1.92402      4.89620        -0.001683     -0.002336     -0.001205
     -0.78920      3.53425      6.96855        -0.004644      0.001606     -0.003753
     -0.73855     -1.37197      7.75658        -0.001737     -0.004300     -0.001187
     -0.52288     -1.06085     11.93301         0.002423      0.000684      0.004166
     -4.70720      1.54047      9.82174         0.042953     -0.049085      0.054443
      0.78480     -3.48901      7.71518         0.008401      0.002796     -0.001223
      0.86030      5.54774      6.63387         0.005334     -0.007942     -0.007045
      0.77819      1.10393      3.14871         0.003574      0.003038      0.001911
      0.85423     -1.86057      9.83954        -0.003304      0.000051      0.001215
      0.89000      1.45710      6.62192         0.006020      0.009385     -0.006859
      1.53140     -4.92482      9.80873         0.007287      0.002937     -0.002200
      1.92121     -1.09643      7.57199        -0.002812      0.009026      0.003919
      1.99072     -0.54938      4.84682        -0.009678     -0.006700      0.000688
     -2.10246      1.02865     12.22415        -0.007274     -0.002464     -0.003898
     -5.83979     -1.32495      7.22298         0.003781      0.004255     -0.002916
     -1.70710      6.01237      7.13781         0.007456      0.002894      0.004296
      3.40279      1.22801      3.47538         0.000119      0.003504      0.012884
      3.71943      0.90589      6.58187         0.004917      0.000456     -0.004586
      4.56675      3.38576      6.99413         0.006623      0.000582      0.000854
     -4.59848     -1.83566      8.14169         0.002111      0.007552      0.002528
     -1.85414     -0.27142      8.19766         0.006035      0.000494      0.002414
     -1.85347     -0.32455     11.35955         0.003491     -0.004319     -0.001146
     -0.65427      5.03377      6.36592         0.002056      0.003325     -0.002838
     -0.61611      1.97905      6.46602         0.004286      0.004088     -0.003671
     -0.57303      1.98046      3.35504         0.005573      0.003867      0.000456
      0.73243     -1.93663      8.22899         0.000824      0.003812      0.001579
      0.75931     -1.94282     11.44623         0.003893      0.002823      0.002827
      0.92179     -4.98920      8.31194         0.002476      0.003652     -0.000661
      2.12466      0.27180      3.35827         0.003748      0.001363      0.008211
      4.96334      1.88226      6.45782         0.009785      0.001975     -0.005305
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24029268 eV

  ML energy  without entropy=     -320.24029268  ML energy(sigma->0) =     -320.24029268

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.49167853 E(eV): -.32024029E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      829  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.50358   -14.07310   -12.49310     1.11428    -0.62595     0.25922
  in kB     -26.89006   -28.02416   -24.87787     2.21889    -1.24647     0.51620
  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.   -26.890     -28.024     -24.878       2.219      -1.246       0.516
  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)
 -----------------------------------------------------------------------------------
      2.14443      0.27476      6.57040         0.004020      0.006422     -0.003357
     -4.20139      2.41052      9.27854        -0.067343     -0.040285     -0.057949
      1.29902     -1.86418      4.83825        -0.035799      0.009248     -0.000220
      0.27858     -1.72176      5.21697        -0.008913      0.007692     -0.002108
      1.27882     -2.25724      3.81957        -0.009404      0.001093      0.000213
      1.86538     -2.52835      5.49853        -0.013566      0.000036      0.001723
     -1.06413      5.11285      4.80484        -0.004324      0.006176     -0.000333
     -4.19720     -3.37689      7.78570         0.002628      0.003851      0.004463
     -3.33208     -0.86096      7.87981         0.000171      0.006460      0.003553
     -1.69759      0.07976      9.78799         0.006458      0.000108      0.000549
     -1.72506      1.33008      2.42945         0.006103      0.001551     -0.003378
     -1.67640      1.09569      7.34200         0.008312      0.000609      0.003169
     -1.07810      1.92400      4.89619        -0.001640     -0.002362     -0.001212
     -0.78924      3.53426      6.96852        -0.004624      0.001584     -0.003759
     -0.73857     -1.37200      7.75657        -0.001728     -0.004273     -0.001160
     -0.52286     -1.06084     11.93304         0.002418      0.000694      0.004144
     -4.70682      1.54003      9.82223         0.042958     -0.048675      0.054149
      0.78487     -3.48898      7.71517         0.008306      0.002771     -0.001201
      0.86034      5.54767      6.63381         0.005319     -0.007919     -0.007021
      0.77822      1.10396      3.14873         0.003571      0.003035      0.001836
      0.85421     -1.86057      9.83955        -0.003262      0.000061      0.001214
      0.89005      1.45718      6.62186         0.006015      0.009349     -0.006815
      1.53146     -4.92480      9.80871         0.007261      0.002947     -0.002187
      1.92119     -1.09635      7.57202        -0.002802      0.008963      0.003885
      1.99064     -0.54943      4.84682        -0.009724     -0.006684      0.000685
     -2.10253      1.02863     12.22412        -0.007262     -0.002460     -0.003863
     -5.83976     -1.32491      7.22295         0.003766      0.004246     -0.002894
     -1.70704      6.01240      7.13785         0.007429      0.002847      0.004303
      3.40280      1.22805      3.47550         0.000116      0.003438      0.012896
      3.71947      0.90590      6.58183         0.004898      0.000441     -0.004590
      4.56681      3.38576      6.99414         0.006583      0.000586      0.000850
     -4.59847     -1.83562      8.14170         0.002107      0.007526      0.002523
     -1.85411     -0.27142      8.19767         0.006012      0.000504      0.002417
     -1.85345     -0.32457     11.35955         0.003471     -0.004292     -0.001131
     -0.65426      5.03379      6.36591         0.002059      0.003293     -0.002823
     -0.61608      1.97907      6.46600         0.004299      0.004046     -0.003671
     -0.57300      1.98048      3.35505         0.005566      0.003847      0.000421
      0.73244     -1.93662      8.22899         0.000815      0.003787      0.001585
      0.75933     -1.94281     11.44624         0.003882      0.002826      0.002820
      0.92180     -4.98918      8.31194         0.002424      0.003618     -0.000627
      2.12468      0.27181      3.35831         0.003698      0.001315      0.008190
      4.96339      1.88227      6.45779         0.009728      0.001980     -0.005288
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24052230 eV

  ML energy  without entropy=     -320.24052230  ML energy(sigma->0) =     -320.24052230

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.49345154 E(eV): -.32024052E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      830  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.50782   -14.08002   -12.49348     1.11097    -0.62512     0.26016
  in kB     -26.89851   -28.03794   -24.87862     2.21231    -1.24481     0.51807
  external pressure =      -26.61 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.60 kB
  Total+kin.   -26.898     -28.038     -24.878       2.212      -1.245       0.518
  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)
 -----------------------------------------------------------------------------------
      2.14445      0.27479      6.57039         0.004004      0.006367     -0.003355
     -4.20219      2.41005      9.27786        -0.066924     -0.040191     -0.057704
      1.29861     -1.86407      4.83825        -0.035778      0.009240     -0.000214
      0.27817     -1.72140      5.21687        -0.008904      0.007685     -0.002100
      1.27838     -2.25719      3.81958        -0.009401      0.001093      0.000213
      1.86474     -2.52835      5.49862        -0.013551      0.000040      0.001720
     -1.06416      5.11291      4.80483        -0.004304      0.006160     -0.000329
     -4.19717     -3.37686      7.78574         0.002620      0.003839      0.004446
     -3.33208     -0.86090      7.87984         0.000175      0.006433      0.003540
     -1.69754      0.07976      9.78800         0.006426      0.000121      0.000554
     -1.72501      1.33009      2.42942         0.006068      0.001555     -0.003366
     -1.67633      1.09570      7.34202         0.008289      0.000598      0.003144
     -1.07811      1.92398      4.89618        -0.001596     -0.002387     -0.001219
     -0.78928      3.53428      6.96849        -0.004604      0.001562     -0.003764
     -0.73858     -1.37204      7.75656        -0.001718     -0.004246     -0.001133
     -0.52284     -1.06083     11.93308         0.002412      0.000704      0.004122
     -4.70645      1.53960      9.82271         0.042960     -0.048265      0.053853
      0.78495     -3.48896      7.71516         0.008211      0.002747     -0.001180
      0.86039      5.54760      6.63375         0.005304     -0.007895     -0.006997
      0.77825      1.10398      3.14875         0.003567      0.003032      0.001762
      0.85418     -1.86057      9.83956        -0.003220      0.000070      0.001213
      0.89011      1.45727      6.62180         0.006009      0.009313     -0.006771
      1.53153     -4.92477      9.80869         0.007235      0.002958     -0.002174
      1.92116     -1.09627      7.57206        -0.002792      0.008900      0.003852
      1.99056     -0.54949      4.84683        -0.009770     -0.006667      0.000683
     -2.10259      1.02861     12.22408        -0.007251     -0.002456     -0.003828
     -5.83973     -1.32487      7.22293         0.003751      0.004237     -0.002872
     -1.70697      6.01242      7.13789         0.007401      0.002800      0.004309
      3.40280      1.22808      3.47561         0.000112      0.003372      0.012908
      3.71951      0.90590      6.58179         0.004880      0.000425     -0.004594
      4.56687      3.38577      6.99415         0.006543      0.000591      0.000845
     -4.59846     -1.83558      8.14171         0.002103      0.007501      0.002518
     -1.85408     -0.27141      8.19768         0.005989      0.000515      0.002421
     -1.85344     -0.32459     11.35954         0.003451     -0.004265     -0.001116
     -0.65425      5.03381      6.36590         0.002063      0.003261     -0.002808
     -0.61606      1.97909      6.46598         0.004312      0.004004     -0.003672
     -0.57297      1.98050      3.35505         0.005558      0.003827      0.000387
      0.73244     -1.93660      8.22900         0.000807      0.003762      0.001591
      0.75935     -1.94280     11.44625         0.003872      0.002829      0.002812
      0.92181     -4.98916      8.31193         0.002373      0.003584     -0.000594
      2.12470      0.27181      3.35835         0.003649      0.001268      0.008168
      4.96344      1.88228      6.45776         0.009671      0.001984     -0.005272
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24075068 eV

  ML energy  without entropy=     -320.24075068  ML energy(sigma->0) =     -320.24075068

      MLFF:  cpu time      0.0099: real time      0.0206
     LOOP+:  cpu time      0.0099: real time      0.0206

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.49522362 E(eV): -.32024075E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      831  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.51206   -14.08692   -12.49384     1.10766    -0.62429     0.26110
  in kB     -26.90695   -28.05169   -24.87934     2.20572    -1.24316     0.51994
  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.   -26.907     -28.052     -24.879       2.206      -1.243       0.520
  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)
 -----------------------------------------------------------------------------------
      2.14447      0.27482      6.57037         0.003988      0.006311     -0.003352
     -4.20299      2.40958      9.27718        -0.066505     -0.040094     -0.057457
      1.29819     -1.86396      4.83825        -0.035757      0.009233     -0.000208
      0.27775     -1.72104      5.21677        -0.008896      0.007677     -0.002092
      1.27794     -2.25714      3.81959        -0.009397      0.001093      0.000214
      1.86411     -2.52835      5.49870        -0.013535      0.000045      0.001718
     -1.06420      5.11296      4.80483        -0.004284      0.006145     -0.000325
     -4.19715     -3.37682      7.78578         0.002611      0.003828      0.004429
     -3.33208     -0.86085      7.87987         0.000180      0.006406      0.003527
     -1.69748      0.07976      9.78800         0.006395      0.000133      0.000559
     -1.72495      1.33011      2.42939         0.006033      0.001559     -0.003354
     -1.67625      1.09571      7.34205         0.008265      0.000587      0.003118
     -1.07813      1.92396      4.89617        -0.001553     -0.002413     -0.001227
     -0.78932      3.53429      6.96846        -0.004585      0.001540     -0.003769
     -0.73860     -1.37208      7.75655        -0.001709     -0.004219     -0.001106
     -0.52281     -1.06083     11.93312         0.002406      0.000713      0.004100
     -4.70607      1.53916      9.82319         0.042958     -0.047857      0.053555
      0.78502     -3.48893      7.71515         0.008116      0.002723     -0.001159
      0.86044      5.54753      6.63369         0.005288     -0.007872     -0.006972
      0.77828      1.10401      3.14876         0.003564      0.003029      0.001687
      0.85415     -1.86057      9.83957        -0.003179      0.000079      0.001212
      0.89016      1.45735      6.62174         0.006004      0.009276     -0.006727
      1.53159     -4.92475      9.80867         0.007209      0.002968     -0.002161
      1.92114     -1.09619      7.57209        -0.002781      0.008836      0.003819
      1.99047     -0.54955      4.84683        -0.009815     -0.006651      0.000681
     -2.10265      1.02859     12.22405        -0.007239     -0.002453     -0.003794
     -5.83969     -1.32484      7.22290         0.003736      0.004228     -0.002851
     -1.70691      6.01245      7.13792         0.007374      0.002753      0.004316
      3.40280      1.22811      3.47572         0.000109      0.003306      0.012920
      3.71956      0.90590      6.58175         0.004861      0.000410     -0.004597
      4.56692      3.38577      6.99415         0.006503      0.000595      0.000841
     -4.59845     -1.83554      8.14173         0.002099      0.007475      0.002513
     -1.85405     -0.27141      8.19770         0.005967      0.000525      0.002425
     -1.85342     -0.32461     11.35954         0.003431     -0.004239     -0.001101
     -0.65424      5.03383      6.36588         0.002066      0.003228     -0.002793
     -0.61604      1.97912      6.46596         0.004325      0.003962     -0.003672
     -0.57294      1.98052      3.35505         0.005551      0.003807      0.000352
      0.73244     -1.93658      8.22901         0.000798      0.003736      0.001597
      0.75937     -1.94278     11.44627         0.003861      0.002831      0.002805
      0.92183     -4.98914      8.31193         0.002322      0.003550     -0.000561
      2.12472      0.27182      3.35839         0.003600      0.001221      0.008146
      4.96349      1.88229      6.45774         0.009613      0.001988     -0.005255
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24097781 eV

  ML energy  without entropy=     -320.24097781  ML energy(sigma->0) =     -320.24097781

      MLFF:  cpu time      0.0099: real time      0.0189
     LOOP+:  cpu time      0.0099: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.49699478 E(eV): -.32024098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      832  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.51629   -14.09381   -12.49419     1.10434    -0.62346     0.26204
  in kB     -26.91537   -28.06540   -24.88005     2.19911    -1.24151     0.52181
  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.   -26.915     -28.065     -24.880       2.199      -1.242       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)
 -----------------------------------------------------------------------------------
      2.14449      0.27486      6.57035         0.003972      0.006256     -0.003350
     -4.20378      2.40910      9.27650        -0.066084     -0.039995     -0.057209
      1.29777     -1.86385      4.83824        -0.035735      0.009226     -0.000202
      0.27733     -1.72068      5.21667        -0.008888      0.007670     -0.002083
      1.27750     -2.25709      3.81960        -0.009393      0.001093      0.000215
      1.86347     -2.52834      5.49878        -0.013519      0.000050      0.001715
     -1.06424      5.11302      4.80483        -0.004264      0.006129     -0.000321
     -4.19713     -3.37679      7.78582         0.002603      0.003816      0.004412
     -3.33208     -0.86079      7.87990         0.000185      0.006379      0.003514
     -1.69742      0.07976      9.78801         0.006363      0.000145      0.000563
     -1.72490      1.33012      2.42936         0.005998      0.001563     -0.003341
     -1.67618      1.09571      7.34208         0.008242      0.000575      0.003093
     -1.07814      1.92394      4.89616        -0.001509     -0.002438     -0.001234
     -0.78936      3.53431      6.96842        -0.004565      0.001518     -0.003774
     -0.73861     -1.37212      7.75654        -0.001699     -0.004193     -0.001079
     -0.52279     -1.06082     11.93315         0.002401      0.000723      0.004078
     -4.70569      1.53873      9.82367         0.042953     -0.047449      0.053256
      0.78510     -3.48891      7.71514         0.008022      0.002698     -0.001138
      0.86048      5.54746      6.63362         0.005273     -0.007848     -0.006948
      0.77831      1.10404      3.14878         0.003561      0.003025      0.001613
      0.85412     -1.86057      9.83958        -0.003137      0.000088      0.001211
      0.89021      1.45743      6.62168         0.005998      0.009239     -0.006683
      1.53166     -4.92472      9.80865         0.007183      0.002978     -0.002147
      1.92111     -1.09611      7.57213        -0.002770      0.008773      0.003786
      1.99039     -0.54961      4.84684        -0.009859     -0.006633      0.000679
     -2.10272      1.02857     12.22401        -0.007227     -0.002449     -0.003759
     -5.83966     -1.32480      7.22287         0.003721      0.004218     -0.002829
     -1.70684      6.01247      7.13796         0.007346      0.002706      0.004322
      3.40280      1.22814      3.47584         0.000105      0.003241      0.012930
      3.71960      0.90591      6.58171         0.004843      0.000395     -0.004600
      4.56698      3.38578      6.99416         0.006463      0.000600      0.000837
     -4.59844     -1.83550      8.14174         0.002095      0.007449      0.002508
     -1.85402     -0.27141      8.19771         0.005944      0.000535      0.002429
     -1.85340     -0.32463     11.35953         0.003411     -0.004212     -0.001086
     -0.65423      5.03384      6.36587         0.002069      0.003196     -0.002779
     -0.61602      1.97914      6.46594         0.004338      0.003920     -0.003672
     -0.57292      1.98054      3.35505         0.005544      0.003787      0.000318
      0.73245     -1.93656      8.22902         0.000790      0.003711      0.001602
      0.75939     -1.94277     11.44628         0.003851      0.002833      0.002797
      0.92184     -4.98913      8.31192         0.002271      0.003517     -0.000528
      2.12474      0.27183      3.35843         0.003551      0.001174      0.008124
      4.96354      1.88230      6.45771         0.009557      0.001991     -0.005238
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24120371 eV

  ML energy  without entropy=     -320.24120371  ML energy(sigma->0) =     -320.24120371

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.49876501 E(eV): -.32024120E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      833  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.52051   -14.10068   -12.49454     1.10102    -0.62263     0.26298
  in kB     -26.92378   -28.07908   -24.88073     2.19249    -1.23986     0.52368
  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.   -26.924     -28.079     -24.881       2.193      -1.240       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)
 -----------------------------------------------------------------------------------
      2.14451      0.27489      6.57033         0.003956      0.006201     -0.003346
     -4.20457      2.40863      9.27581        -0.065664     -0.039894     -0.056960
      1.29735     -1.86374      4.83824        -0.035713      0.009220     -0.000196
      0.27691     -1.72032      5.21657        -0.008879      0.007664     -0.002074
      1.27705     -2.25704      3.81961        -0.009390      0.001093      0.000216
      1.86283     -2.52834      5.49886        -0.013503      0.000055      0.001712
     -1.06428      5.11307      4.80483        -0.004244      0.006113     -0.000317
     -4.19711     -3.37675      7.78586         0.002595      0.003805      0.004395
     -3.33208     -0.86073      7.87993         0.000190      0.006352      0.003501
     -1.69737      0.07976      9.78801         0.006332      0.000157      0.000568
     -1.72485      1.33013      2.42933         0.005963      0.001566     -0.003329
     -1.67611      1.09572      7.34211         0.008218      0.000564      0.003068
     -1.07816      1.92392      4.89615        -0.001466     -0.002463     -0.001241
     -0.78940      3.53432      6.96839        -0.004545      0.001496     -0.003779
     -0.73863     -1.37216      7.75653        -0.001690     -0.004166     -0.001053
     -0.52277     -1.06082     11.93319         0.002395      0.000732      0.004056
     -4.70531      1.53830      9.82414         0.042945     -0.047043      0.052955
      0.78517     -3.48888      7.71513         0.007927      0.002674     -0.001117
      0.86053      5.54739      6.63356         0.005258     -0.007824     -0.006924
      0.77834      1.10406      3.14880         0.003557      0.003022      0.001539
      0.85409     -1.86057      9.83959        -0.003096      0.000098      0.001210
      0.89026      1.45751      6.62162         0.005992      0.009203     -0.006639
      1.53172     -4.92469      9.80864         0.007157      0.002987     -0.002134
      1.92109     -1.09603      7.57216        -0.002760      0.008709      0.003753
      1.99030     -0.54967      4.84685        -0.009903     -0.006615      0.000676
     -2.10278      1.02855     12.22398        -0.007214     -0.002446     -0.003725
     -5.83963     -1.32476      7.22285         0.003705      0.004209     -0.002808
     -1.70678      6.01250      7.13800         0.007319      0.002659      0.004328
      3.40280      1.22817      3.47595         0.000102      0.003176      0.012941
      3.71964      0.90591      6.58167         0.004824      0.000379     -0.004603
      4.56704      3.38578      6.99417         0.006423      0.000604      0.000832
     -4.59843     -1.83547      8.14175         0.002091      0.007423      0.002503
     -1.85399     -0.27141      8.19772         0.005921      0.000544      0.002433
     -1.85338     -0.32466     11.35952         0.003391     -0.004186     -0.001072
     -0.65422      5.03386      6.36585         0.002072      0.003163     -0.002764
     -0.61600      1.97916      6.46592         0.004350      0.003878     -0.003672
     -0.57289      1.98056      3.35506         0.005537      0.003766      0.000284
      0.73245     -1.93654      8.22903         0.000782      0.003685      0.001608
      0.75941     -1.94275     11.44630         0.003840      0.002835      0.002789
      0.92185     -4.98911      8.31192         0.002221      0.003483     -0.000495
      2.12476      0.27184      3.35847         0.003503      0.001128      0.008101
      4.96359      1.88231      6.45768         0.009500      0.001995     -0.005221
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24142835 eV

  ML energy  without entropy=     -320.24142835  ML energy(sigma->0) =     -320.24142835

      MLFF:  cpu time      0.0100: real time      0.0206
     LOOP+:  cpu time      0.0099: real time      0.0206

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.50053430 E(eV): -.32024143E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      834  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.52473   -14.10753   -12.49488     1.09769    -0.62180     0.26392
  in kB     -26.93217   -28.09272   -24.88141     2.18586    -1.23821     0.52554
  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.   -26.932     -28.093     -24.881       2.186      -1.238       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)
 -----------------------------------------------------------------------------------
      2.14453      0.27492      6.57032         0.003940      0.006146     -0.003343
     -4.20536      2.40816      9.27513        -0.065242     -0.039791     -0.056709
      1.29692     -1.86363      4.83824        -0.035690      0.009214     -0.000190
      0.27649     -1.71995      5.21647        -0.008871      0.007657     -0.002065
      1.27661     -2.25699      3.81962        -0.009386      0.001094      0.000217
      1.86219     -2.52834      5.49894        -0.013487      0.000060      0.001708
     -1.06432      5.11313      4.80482        -0.004224      0.006097     -0.000313
     -4.19708     -3.37672      7.78590         0.002587      0.003793      0.004378
     -3.33207     -0.86067      7.87997         0.000194      0.006325      0.003488
     -1.69731      0.07976      9.78802         0.006301      0.000168      0.000573
     -1.72479      1.33015      2.42930         0.005928      0.001570     -0.003316
     -1.67603      1.09572      7.34214         0.008195      0.000552      0.003042
     -1.07817      1.92389      4.89614        -0.001422     -0.002487     -0.001248
     -0.78944      3.53433      6.96836        -0.004524      0.001474     -0.003783
     -0.73864     -1.37219      7.75652        -0.001680     -0.004140     -0.001026
     -0.52275     -1.06081     11.93323         0.002389      0.000741      0.004034
     -4.70493      1.53788      9.82462         0.042934     -0.046637      0.052651
      0.78524     -3.48886      7.71512         0.007833      0.002649     -0.001096
      0.86058      5.54732      6.63350         0.005242     -0.007800     -0.006899
      0.77837      1.10409      3.14881         0.003554      0.003018      0.001466
      0.85406     -1.86057      9.83960        -0.003055      0.000107      0.001208
      0.89032      1.45760      6.62156         0.005986      0.009166     -0.006594
      1.53178     -4.92467      9.80862         0.007132      0.002997     -0.002121
      1.92106     -1.09595      7.57220        -0.002749      0.008646      0.003720
      1.99021     -0.54973      4.84685        -0.009946     -0.006597      0.000674
     -2.10285      1.02852     12.22395        -0.007202     -0.002442     -0.003690
     -5.83959     -1.32472      7.22282         0.003690      0.004199     -0.002786
     -1.70671      6.01252      7.13804         0.007291      0.002613      0.004333
      3.40280      1.22820      3.47606         0.000099      0.003111      0.012951
      3.71969      0.90592      6.58163         0.004805      0.000364     -0.004605
      4.56710      3.38579      6.99418         0.006383      0.000608      0.000828
     -4.59841     -1.83543      8.14176         0.002087      0.007396      0.002498
     -1.85396     -0.27140      8.19773         0.005899      0.000554      0.002436
     -1.85337     -0.32468     11.35952         0.003372     -0.004160     -0.001057
     -0.65421      5.03388      6.36584         0.002074      0.003131     -0.002749
     -0.61598      1.97918      6.46590         0.004363      0.003836     -0.003672
     -0.57286      1.98057      3.35506         0.005530      0.003746      0.000249
      0.73246     -1.93652      8.22903         0.000773      0.003660      0.001614
      0.75943     -1.94274     11.44631         0.003829      0.002836      0.002782
      0.92186     -4.98909      8.31192         0.002171      0.003448     -0.000463
      2.12477      0.27184      3.35852         0.003455      0.001082      0.008079
      4.96364      1.88232      6.45766         0.009443      0.001998     -0.005204
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24165174 eV

  ML energy  without entropy=     -320.24165174  ML energy(sigma->0) =     -320.24165174

      MLFF:  cpu time      0.0099: real time      0.0156
     LOOP+:  cpu time      0.0099: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.50230266 E(eV): -.32024165E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      835  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.52893   -14.11436   -12.49521     1.09435    -0.62097     0.26485
  in kB     -26.94055   -28.10633   -24.88206     2.17921    -1.23656     0.52741
  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.   -26.940     -28.106     -24.882       2.179      -1.237       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)
 -----------------------------------------------------------------------------------
      2.14456      0.27496      6.57030         0.003924      0.006091     -0.003340
     -4.20615      2.40768      9.27446        -0.064820     -0.039686     -0.056457
      1.29650     -1.86352      4.83824        -0.035667      0.009209     -0.000184
      0.27607     -1.71959      5.21637        -0.008862      0.007650     -0.002056
      1.27617     -2.25694      3.81963        -0.009383      0.001095      0.000217
      1.86155     -2.52834      5.49902        -0.013471      0.000065      0.001705
     -1.06435      5.11318      4.80482        -0.004204      0.006081     -0.000309
     -4.19706     -3.37669      7.78594         0.002579      0.003781      0.004360
     -3.33207     -0.86062      7.88000         0.000199      0.006298      0.003476
     -1.69725      0.07977      9.78802         0.006270      0.000180      0.000577
     -1.72474      1.33016      2.42927         0.005893      0.001573     -0.003304
     -1.67596      1.09573      7.34216         0.008171      0.000541      0.003017
     -1.07818      1.92387      4.89613        -0.001379     -0.002512     -0.001255
     -0.78948      3.53435      6.96832        -0.004504      0.001452     -0.003788
     -0.73866     -1.37223      7.75651        -0.001671     -0.004114     -0.001000
     -0.52273     -1.06080     11.93326         0.002384      0.000750      0.004012
     -4.70455      1.53745      9.82509         0.042920     -0.046233      0.052346
      0.78531     -3.48883      7.71511         0.007739      0.002625     -0.001075
      0.86062      5.54725      6.63344         0.005226     -0.007776     -0.006875
      0.77841      1.10412      3.14883         0.003551      0.003014      0.001392
      0.85403     -1.86056      9.83962        -0.003014      0.000116      0.001207
      0.89037      1.45768      6.62150         0.005980      0.009128     -0.006550
      1.53185     -4.92464      9.80860         0.007106      0.003006     -0.002107
      1.92104     -1.09587      7.57223        -0.002738      0.008582      0.003687
      1.99013     -0.54979      4.84686        -0.009988     -0.006578      0.000672
     -2.10291      1.02850     12.22391        -0.007189     -0.002438     -0.003656
     -5.83956     -1.32469      7.22280         0.003675      0.004188     -0.002765
     -1.70664      6.01255      7.13808         0.007264      0.002567      0.004339
      3.40280      1.22823      3.47618         0.000096      0.003046      0.012961
      3.71973      0.90592      6.58159         0.004787      0.000348     -0.004608
      4.56716      3.38579      6.99418         0.006343      0.000612      0.000824
     -4.59840     -1.83539      8.14178         0.002082      0.007370      0.002493
     -1.85393     -0.27140      8.19774         0.005876      0.000563      0.002440
     -1.85335     -0.32470     11.35951         0.003352     -0.004134     -0.001042
     -0.65420      5.03389      6.36582         0.002077      0.003098     -0.002734
     -0.61596      1.97920      6.46589         0.004375      0.003793     -0.003671
     -0.57283      1.98059      3.35506         0.005522      0.003726      0.000215
      0.73246     -1.93650      8.22904         0.000765      0.003634      0.001619
      0.75944     -1.94272     11.44633         0.003818      0.002837      0.002774
      0.92187     -4.98907      8.31192         0.002121      0.003414     -0.000430
      2.12479      0.27185      3.35856         0.003407      0.001037      0.008056
      4.96369      1.88233      6.45763         0.009386      0.002001     -0.005187
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24187389 eV

  ML energy  without entropy=     -320.24187389  ML energy(sigma->0) =     -320.24187389

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.50407008 E(eV): -.32024187E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      836  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.53314   -14.12118   -12.49553     1.09101    -0.62014     0.26579
  in kB     -26.94892   -28.11990   -24.88270     2.17255    -1.23491     0.52927
  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.   -26.949     -28.120     -24.883       2.173      -1.235       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)
 -----------------------------------------------------------------------------------
      2.14458      0.27499      6.57028         0.003908      0.006036     -0.003336
     -4.20693      2.40721      9.27378        -0.064398     -0.039580     -0.056204
      1.29608     -1.86341      4.83823        -0.035644      0.009205     -0.000178
      0.27565     -1.71923      5.21627        -0.008853      0.007644     -0.002047
      1.27572     -2.25688      3.81964        -0.009379      0.001096      0.000218
      1.86091     -2.52834      5.49910        -0.013455      0.000070      0.001701
     -1.06439      5.11324      4.80482        -0.004184      0.006064     -0.000305
     -4.19704     -3.37665      7.78598         0.002571      0.003769      0.004342
     -3.33207     -0.86056      7.88003         0.000203      0.006270      0.003464
     -1.69719      0.07977      9.78803         0.006239      0.000191      0.000582
     -1.72469      1.33017      2.42925         0.005858      0.001576     -0.003291
     -1.67589      1.09573      7.34219         0.008147      0.000529      0.002991
     -1.07820      1.92385      4.89611        -0.001335     -0.002536     -0.001261
     -0.78952      3.53436      6.96829        -0.004484      0.001430     -0.003792
     -0.73867     -1.37227      7.75650        -0.001661     -0.004088     -0.000973
     -0.52271     -1.06080     11.93330         0.002378      0.000758      0.003990
     -4.70417      1.53703      9.82557         0.042902     -0.045829      0.052040
      0.78539     -3.48881      7.71510         0.007646      0.002600     -0.001054
      0.86067      5.54718      6.63338         0.005211     -0.007752     -0.006850
      0.77844      1.10414      3.14884         0.003547      0.003011      0.001319
      0.85400     -1.86056      9.83963        -0.002973      0.000125      0.001206
      0.89042      1.45776      6.62144         0.005973      0.009091     -0.006505
      1.53191     -4.92462      9.80858         0.007080      0.003016     -0.002094
      1.92102     -1.09579      7.57226        -0.002727      0.008518      0.003654
      1.99004     -0.54985      4.84686        -0.010029     -0.006559      0.000670
     -2.10298      1.02848     12.22388        -0.007176     -0.002435     -0.003621
     -5.83953     -1.32465      7.22277         0.003660      0.004178     -0.002743
     -1.70658      6.01257      7.13811         0.007236      0.002521      0.004345
      3.40280      1.22826      3.47629         0.000094      0.002982      0.012970
      3.71977      0.90592      6.58155         0.004768      0.000333     -0.004610
      4.56721      3.38580      6.99419         0.006304      0.000616      0.000819
     -4.59839     -1.83535      8.14179         0.002078      0.007343      0.002488
     -1.85389     -0.27140      8.19776         0.005853      0.000572      0.002444
     -1.85333     -0.32472     11.35951         0.003333     -0.004108     -0.001027
     -0.65419      5.03391      6.36581         0.002080      0.003065     -0.002718
     -0.61593      1.97922      6.46587         0.004388      0.003751     -0.003670
     -0.57280      1.98061      3.35506         0.005515      0.003705      0.000181
      0.73246     -1.93648      8.22905         0.000757      0.003608      0.001624
      0.75946     -1.94271     11.44634         0.003807      0.002838      0.002766
      0.92189     -4.98905      8.31191         0.002072      0.003380     -0.000397
      2.12481      0.27185      3.35860         0.003360      0.000992      0.008033
      4.96374      1.88234      6.45760         0.009330      0.002004     -0.005169
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24209478 eV

  ML energy  without entropy=     -320.24209478  ML energy(sigma->0) =     -320.24209478

      MLFF:  cpu time      0.0112: real time      0.0114
     LOOP+:  cpu time      0.0112: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.50583657 E(eV): -.32024209E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      837  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.53733   -14.12797   -12.49584     1.08766    -0.61931     0.26673
  in kB     -26.95728   -28.13344   -24.88332     2.16588    -1.23326     0.53114
  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.   -26.957     -28.133     -24.883       2.166      -1.233       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)
 -----------------------------------------------------------------------------------
      2.14460      0.27502      6.57026         0.003893      0.005981     -0.003331
     -4.20771      2.40673      9.27310        -0.063975     -0.039471     -0.055949
      1.29565     -1.86330      4.83823        -0.035621      0.009201     -0.000172
      0.27522     -1.71886      5.21618        -0.008844      0.007637     -0.002038
      1.27527     -2.25683      3.81965        -0.009376      0.001098      0.000219
      1.86027     -2.52833      5.49918        -0.013438      0.000075      0.001698
     -1.06443      5.11329      4.80481        -0.004164      0.006047     -0.000301
     -4.19701     -3.37662      7.78601         0.002563      0.003758      0.004325
     -3.33207     -0.86050      7.88006         0.000207      0.006243      0.003452
     -1.69714      0.07977      9.78803         0.006209      0.000202      0.000587
     -1.72463      1.33019      2.42922         0.005823      0.001579     -0.003278
     -1.67581      1.09574      7.34222         0.008124      0.000517      0.002966
     -1.07821      1.92383      4.89610        -0.001292     -0.002560     -0.001268
     -0.78957      3.53437      6.96826        -0.004463      0.001407     -0.003796
     -0.73869     -1.37231      7.75649        -0.001652     -0.004062     -0.000947
     -0.52269     -1.06079     11.93334         0.002372      0.000767      0.003969
     -4.70378      1.53661      9.82604         0.042882     -0.045427      0.051731
      0.78546     -3.48879      7.71509         0.007552      0.002575     -0.001034
      0.86072      5.54711      6.63332         0.005195     -0.007728     -0.006826
      0.77847      1.10417      3.14885         0.003544      0.003007      0.001246
      0.85398     -1.86056      9.83964        -0.002932      0.000134      0.001205
      0.89048      1.45784      6.62138         0.005967      0.009054     -0.006460
      1.53198     -4.92459      9.80856         0.007054      0.003025     -0.002080
      1.92099     -1.09571      7.57230        -0.002716      0.008455      0.003621
      1.98995     -0.54991      4.84687        -0.010069     -0.006539      0.000668
     -2.10304      1.02846     12.22385        -0.007163     -0.002431     -0.003587
     -5.83949     -1.32461      7.22275         0.003645      0.004167     -0.002722
     -1.70651      6.01259      7.13815         0.007209      0.002475      0.004350
      3.40280      1.22829      3.47641         0.000091      0.002918      0.012978
      3.71982      0.90593      6.58151         0.004750      0.000318     -0.004613
      4.56727      3.38580      6.99420         0.006264      0.000619      0.000815
     -4.59838     -1.83532      8.14180         0.002074      0.007316      0.002483
     -1.85386     -0.27140      8.19777         0.005831      0.000581      0.002448
     -1.85331     -0.32474     11.35950         0.003313     -0.004083     -0.001012
     -0.65418      5.03392      6.36580         0.002083      0.003032     -0.002703
     -0.61591      1.97924      6.46585         0.004400      0.003709     -0.003670
     -0.57278      1.98063      3.35506         0.005508      0.003685      0.000148
      0.73247     -1.93646      8.22906         0.000749      0.003582      0.001630
      0.75948     -1.94270     11.44635         0.003796      0.002839      0.002758
      0.92190     -4.98904      8.31191         0.002023      0.003346     -0.000365
      2.12483      0.27186      3.35864         0.003313      0.000947      0.008010
      4.96378      1.88235      6.45758         0.009273      0.002007     -0.005151
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24231441 eV

  ML energy  without entropy=     -320.24231441  ML energy(sigma->0) =     -320.24231441

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.50760211 E(eV): -.32024231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      838  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.54152   -14.13475   -12.49614     1.08430    -0.61849     0.26766
  in kB     -26.96561   -28.14694   -24.88392     2.15920    -1.23161     0.53300
  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.   -26.965     -28.147     -24.884       2.159      -1.232       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)
 -----------------------------------------------------------------------------------
      2.14462      0.27506      6.57024         0.003877      0.005926     -0.003327
     -4.20849      2.40626      9.27242        -0.063552     -0.039360     -0.055694
      1.29523     -1.86319      4.83823        -0.035597      0.009197     -0.000167
      0.27480     -1.71849      5.21608        -0.008834      0.007631     -0.002028
      1.27482     -2.25678      3.81966        -0.009373      0.001099      0.000219
      1.85962     -2.52833      5.49927        -0.013422      0.000080      0.001694
     -1.06447      5.11335      4.80481        -0.004144      0.006030     -0.000297
     -4.19699     -3.37658      7.78605         0.002554      0.003746      0.004307
     -3.33207     -0.86045      7.88009         0.000212      0.006216      0.003440
     -1.69708      0.07977      9.78804         0.006179      0.000213      0.000591
     -1.72458      1.33020      2.42919         0.005788      0.001582     -0.003264
     -1.67574      1.09574      7.34225         0.008100      0.000505      0.002940
     -1.07822      1.92381      4.89609        -0.001248     -0.002584     -0.001275
     -0.78961      3.53439      6.96822        -0.004443      0.001385     -0.003799
     -0.73870     -1.37234      7.75648        -0.001642     -0.004037     -0.000921
     -0.52266     -1.06078     11.93337         0.002366      0.000775      0.003947
     -4.70340      1.53619      9.82651         0.042859     -0.045026      0.051421
      0.78553     -3.48876      7.71508         0.007459      0.002550     -0.001013
      0.86077      5.54704      6.63325         0.005179     -0.007704     -0.006801
      0.77850      1.10420      3.14887         0.003540      0.003003      0.001173
      0.85395     -1.86056      9.83965        -0.002892      0.000143      0.001203
      0.89053      1.45793      6.62132         0.005961      0.009016     -0.006416
      1.53204     -4.92456      9.80854         0.007028      0.003033     -0.002067
      1.92097     -1.09564      7.57233        -0.002705      0.008391      0.003588
      1.98986     -0.54996      4.84688        -0.010109     -0.006518      0.000666
     -2.10310      1.02844     12.22381        -0.007149     -0.002428     -0.003552
     -5.83946     -1.32457      7.22272         0.003629      0.004156     -0.002701
     -1.70645      6.01262      7.13819         0.007181      0.002429      0.004355
      3.40280      1.22831      3.47653         0.000089      0.002854      0.012986
      3.71986      0.90593      6.58147         0.004731      0.000302     -0.004615
      4.56733      3.38581      6.99421         0.006224      0.000623      0.000811
     -4.59837     -1.83528      8.14181         0.002070      0.007289      0.002478
     -1.85383     -0.27139      8.19778         0.005808      0.000590      0.002451
     -1.85330     -0.32476     11.35950         0.003294     -0.004057     -0.000997
     -0.65417      5.03394      6.36578         0.002085      0.002999     -0.002688
     -0.61589      1.97926      6.46583         0.004412      0.003666     -0.003668
     -0.57275      1.98065      3.35506         0.005501      0.003665      0.000114
      0.73247     -1.93644      8.22907         0.000741      0.003555      0.001635
      0.75950     -1.94268     11.44637         0.003785      0.002839      0.002750
      0.92191     -4.98902      8.31191         0.001975      0.003312     -0.000333
      2.12485      0.27186      3.35868         0.003266      0.000903      0.007986
      4.96383      1.88236      6.45755         0.009217      0.002009     -0.005134
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24253279 eV

  ML energy  without entropy=     -320.24253279  ML energy(sigma->0) =     -320.24253279

      MLFF:  cpu time      0.0113: real time      0.0114
     LOOP+:  cpu time      0.0113: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.50936671 E(eV): -.32024253E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      839  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.54570   -14.14151   -12.49643     1.08094    -0.61766     0.26860
  in kB     -26.97394   -28.16040   -24.88451     2.15251    -1.22996     0.53486
  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.   -26.974     -28.160     -24.884       2.153      -1.230       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)
 -----------------------------------------------------------------------------------
      2.14464      0.27509      6.57023         0.003862      0.005871     -0.003322
     -4.20926      2.40578      9.27175        -0.063128     -0.039248     -0.055437
      1.29480     -1.86308      4.83823        -0.035572      0.009194     -0.000161
      0.27437     -1.71813      5.21598        -0.008825      0.007625     -0.002018
      1.27437     -2.25673      3.81967        -0.009369      0.001101      0.000220
      1.85898     -2.52833      5.49935        -0.013405      0.000086      0.001690
     -1.06451      5.11340      4.80481        -0.004124      0.006012     -0.000293
     -4.19697     -3.37655      7.78609         0.002546      0.003733      0.004289
     -3.33207     -0.86039      7.88012         0.000216      0.006189      0.003428
     -1.69703      0.07977      9.78804         0.006149      0.000224      0.000596
     -1.72453      1.33022      2.42916         0.005754      0.001585     -0.003251
     -1.67567      1.09575      7.34227         0.008076      0.000493      0.002914
     -1.07824      1.92378      4.89608        -0.001204     -0.002608     -0.001281
     -0.78965      3.53440      6.96819        -0.004422      0.001363     -0.003803
     -0.73872     -1.37238      7.75648        -0.001633     -0.004011     -0.000895
     -0.52264     -1.06078     11.93341         0.002360      0.000783      0.003925
     -4.70301      1.53578      9.82698         0.042832     -0.044626      0.051110
      0.78560     -3.48874      7.71507         0.007366      0.002525     -0.000993
      0.86081      5.54697      6.63319         0.005163     -0.007680     -0.006777
      0.77853      1.10423      3.14888         0.003536      0.002999      0.001100
      0.85392     -1.86056      9.83966        -0.002851      0.000151      0.001202
      0.89059      1.45801      6.62126         0.005954      0.008978     -0.006371
      1.53210     -4.92453      9.80852         0.007002      0.003042     -0.002053
      1.92094     -1.09556      7.57236        -0.002694      0.008327      0.003556
      1.98977     -0.55002      4.84688        -0.010148     -0.006497      0.000664
     -2.10317      1.02842     12.22378        -0.007136     -0.002425     -0.003518
     -5.83943     -1.32454      7.22270         0.003614      0.004145     -0.002680
     -1.70638      6.01264      7.13823         0.007154      0.002384      0.004360
      3.40281      1.22834      3.47664         0.000087      0.002791      0.012993
      3.71990      0.90593      6.58143         0.004712      0.000287     -0.004616
      4.56739      3.38582      6.99421         0.006184      0.000626      0.000807
     -4.59836     -1.83524      8.14183         0.002066      0.007262      0.002473
     -1.85380     -0.27139      8.19779         0.005786      0.000598      0.002455
     -1.85328     -0.32478     11.35949         0.003275     -0.004032     -0.000982
     -0.65416      5.03396      6.36577         0.002088      0.002966     -0.002673
     -0.61587      1.97927      6.46581         0.004425      0.003624     -0.003667
     -0.57272      1.98067      3.35506         0.005493      0.003644      0.000080
      0.73248     -1.93643      8.22908         0.000733      0.003529      0.001640
      0.75952     -1.94267     11.44638         0.003774      0.002839      0.002742
      0.92192     -4.98900      8.31191         0.001927      0.003278     -0.000300
      2.12486      0.27187      3.35872         0.003220      0.000859      0.007962
      4.96388      1.88237      6.45752         0.009160      0.002012     -0.005116
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24274991 eV

  ML energy  without entropy=     -320.24274991  ML energy(sigma->0) =     -320.24274991

      MLFF:  cpu time      0.0099: real time      0.0274
     LOOP+:  cpu time      0.0099: real time      0.0274

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.51113037 E(eV): -.32024275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      840  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.54987   -14.14826   -12.49672     1.07758    -0.61683     0.26953
  in kB     -26.98225   -28.17383   -24.88508     2.14581    -1.22831     0.53672
  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.   -26.982     -28.174     -24.885       2.146      -1.228       0.537
  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)
 -----------------------------------------------------------------------------------
      2.14466      0.27512      6.57021         0.003846      0.005816     -0.003317
     -4.21003      2.40531      9.27107        -0.062704     -0.039133     -0.055179
      1.29437     -1.86297      4.83823        -0.035548      0.009192     -0.000155
      0.27395     -1.71776      5.21588        -0.008816      0.007619     -0.002008
      1.27392     -2.25667      3.81968        -0.009366      0.001104      0.000220
      1.85833     -2.52832      5.49943        -0.013388      0.000091      0.001686
     -5.03898     -1.77032      9.70605        -0.004105      0.005994     -0.000289
     -4.19694     -3.37652      7.78613         0.002538      0.003721      0.004271
     -3.33206     -0.86033      7.88015         0.000220      0.006162      0.003416
     -1.69697      0.07977      9.78805         0.006119      0.000235      0.000600
     -1.72447      1.33023      2.42913         0.005719      0.001588     -0.003238
     -1.67559      1.09575      7.34230         0.008052      0.000481      0.002889
     -1.07825      1.92376      4.89607        -0.001161     -0.002631     -0.001288
     -0.78969      3.53441      6.96815        -0.004401      0.001341     -0.003806
     -0.73873     -1.37242      7.75647        -0.001624     -0.003986     -0.000869
     -0.52262     -1.06077     11.93344         0.002354      0.000791      0.003904
     -4.70263      1.53537      9.82745         0.042803     -0.044227      0.050796
      0.78566     -3.48871      7.71506         0.007274      0.002500     -0.000973
      0.86086      5.54690      6.63313         0.005147     -0.007655     -0.006752
      0.77857      1.10425      3.14889         0.003533      0.002995      0.001028
      0.85390     -1.86056      9.83967        -0.002811      0.000160      0.001201
      0.89064      1.45809      6.62121         0.005948      0.008941     -0.006325
      1.53217     -4.92451      9.80850         0.006976      0.003050     -0.002040
      1.92092     -1.09548      7.57240        -0.002683      0.008263      0.003523
      1.98968     -0.55008      4.84689        -0.010187     -0.006476      0.000663
     -2.10323      1.02839     12.22375        -0.007122     -0.002421     -0.003484
     -5.83939     -1.32450      7.22267         0.003599      0.004133     -0.002659
     -1.70632      6.01266      7.13827         0.007126      0.002338      0.004365
      3.40281      1.22837      3.47676         0.000085      0.002728      0.013000
      3.71995      0.90594      6.58138         0.004694      0.000272     -0.004618
      4.56744      3.38582      6.99422         0.006145      0.000629      0.000802
     -4.59835     -1.83520      8.14184         0.002061      0.007235      0.002469
     -1.85377     -0.27139      8.19781         0.005763      0.000606      0.002459
     -1.85326     -0.32480     11.35949         0.003256     -0.004007     -0.000968
     -0.65415      5.03397      6.36575         0.002090      0.002933     -0.002658
     -0.61584      1.97929      6.46579         0.004437      0.003581     -0.003666
     -0.57269      1.98069      3.35507         0.005486      0.003624      0.000047
      0.73248     -1.93641      8.22908         0.000725      0.003502      0.001645
      0.75954     -1.94265     11.44640         0.003763      0.002839      0.002734
      0.92193     -4.98898      8.31190         0.001880      0.003244     -0.000268
      2.12488      0.27188      3.35876         0.003174      0.000815      0.007938
      4.96393      1.88238      6.45750         0.009104      0.002014     -0.005097
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24296577 eV

  ML energy  without entropy=     -320.24296577  ML energy(sigma->0) =     -320.24296577

      MLFF:  cpu time      0.0099: real time      0.0222
     LOOP+:  cpu time      0.0099: real time      0.0222

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.51289308 E(eV): -.32024297E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      841  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.55404   -14.15498   -12.49700     1.07420    -0.61601     0.27046
  in kB     -26.99054   -28.18721   -24.88563     2.13909    -1.22667     0.53858
  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.   -26.990     -28.187     -24.885       2.139      -1.227       0.539
  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)
 -----------------------------------------------------------------------------------
      2.14468      0.27515      6.57019         0.003831      0.005762     -0.003311
     -4.21080      2.40483      9.27040        -0.062279     -0.039017     -0.054919
      1.29394     -1.86286      4.83822        -0.035523      0.009190     -0.000150
      0.27352     -1.71739      5.21578        -0.008806      0.007614     -0.001998
      1.27347     -2.25662      3.81969        -0.009363      0.001106      0.000221
      1.85768     -2.52832      5.49951        -0.013371      0.000096      0.001681
     -5.03902     -1.77027      9.70605        -0.004085      0.005976     -0.000285
     -4.19692     -3.37648      7.78617         0.002530      0.003709      0.004253
     -3.33206     -0.86028      7.88018         0.000224      0.006135      0.003405
     -1.69691      0.07978      9.78805         0.006089      0.000245      0.000605
     -1.72442      1.33024      2.42910         0.005684      0.001590     -0.003224
     -1.67552      1.09576      7.34233         0.008027      0.000469      0.002863
     -1.07826      1.92374      4.89606        -0.001117     -0.002655     -0.001294
     -0.78973      3.53443      6.96812        -0.004380      0.001319     -0.003809
     -0.73875     -1.37245      7.75646        -0.001614     -0.003961     -0.000843
     -0.52260     -1.06076     11.93348         0.002348      0.000799      0.003882
     -4.70224      1.53496      9.82792         0.042770     -0.043830      0.050482
      0.78573     -3.48869      7.71505         0.007181      0.002475     -0.000952
      0.86091      5.54683      6.63307         0.005131     -0.007631     -0.006727
      0.77860      1.10428      3.14890         0.003529      0.002991      0.000956
      0.85387     -1.86056      9.83968        -0.002771      0.000169      0.001199
      0.89069      1.45817      6.62115         0.005941      0.008903     -0.006280
      1.53223     -4.92448      9.80848         0.006950      0.003059     -0.002026
      1.92089     -1.09541      7.57243        -0.002672      0.008199      0.003490
      1.98959     -0.55014      4.84689        -0.010224     -0.006454      0.000661
     -2.10330      1.02837     12.22372        -0.007108     -0.002418     -0.003450
     -5.83936     -1.32446      7.22265         0.003584      0.004122     -0.002638
     -1.70625      6.01269      7.13831         0.007099      0.002293      0.004370
      3.40281      1.22839      3.47688         0.000083      0.002665      0.013007
      3.71999      0.90594      6.58134         0.004675      0.000256     -0.004619
      4.56750      3.38583      6.99423         0.006105      0.000633      0.000798
     -4.59834     -1.83517      8.14185         0.002057      0.007207      0.002464
     -1.85374     -0.27138      8.19782         0.005741      0.000614      0.002463
     -1.85325     -0.32483     11.35948         0.003237     -0.003982     -0.000953
     -0.65414      5.03399      6.36574         0.002093      0.002899     -0.002642
     -0.61582      1.97931      6.46577         0.004449      0.003539     -0.003664
     -0.57266      1.98071      3.35507         0.005479      0.003604      0.000014
      0.73248     -1.93639      8.22909         0.000717      0.003475      0.001650
      0.75956     -1.94264     11.44641         0.003752      0.002838      0.002725
      0.92194     -4.98897      8.31190         0.001832      0.003209     -0.000236
      2.12490      0.27188      3.35880         0.003128      0.000772      0.007914
      4.96398      1.88239      6.45747         0.009048      0.002016     -0.005079
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24318038 eV

  ML energy  without entropy=     -320.24318038  ML energy(sigma->0) =     -320.24318038

      MLFF:  cpu time      0.0128: real time      0.0251
     LOOP+:  cpu time      0.0128: real time      0.0251

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.51465485 E(eV): -.32024318E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      842  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.55819   -14.16168   -12.49727     1.07083    -0.61518     0.27139
  in kB     -26.99882   -28.20056   -24.88616     2.13237    -1.22502     0.54044
  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.   -26.999     -28.200     -24.886       2.132      -1.225       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)
 -----------------------------------------------------------------------------------
      2.14470      0.27518      6.57017         0.003816      0.005708     -0.003305
     -4.21157      2.40436      9.26973        -0.061854     -0.038898     -0.054659
      1.29351     -1.86275      4.83822        -0.035498      0.009189     -0.000144
      0.27310     -1.71702      5.21568        -0.008796      0.007608     -0.001988
      1.27302     -2.25657      3.81970        -0.009360      0.001109      0.000221
      1.85703     -2.52832      5.49959        -0.013354      0.000101      0.001677
     -5.03906     -1.77021      9.70605        -0.004065      0.005958     -0.000281
     -4.19690     -3.37645      7.78621         0.002522      0.003697      0.004234
     -3.33206     -0.86022      7.88022         0.000228      0.006108      0.003394
     -1.69686      0.07978      9.78806         0.006060      0.000256      0.000610
     -1.72437      1.33026      2.42907         0.005649      0.001592     -0.003211
     -1.67545      1.09576      7.34235         0.008003      0.000456      0.002838
     -1.07827      1.92371      4.89605        -0.001074     -0.002678     -0.001301
     -0.78977      3.53444      6.96809        -0.004359      0.001297     -0.003812
     -0.73876     -1.37249      7.75645        -0.001605     -0.003936     -0.000818
     -0.52258     -1.06076     11.93352         0.002342      0.000806      0.003861
     -4.70185      1.53455      9.82838         0.042735     -0.043434      0.050165
      0.78580     -3.48867      7.71504         0.007089      0.002450     -0.000932
      0.86095      5.54676      6.63301         0.005115     -0.007606     -0.006702
      0.77863      1.10431      3.14891         0.003526      0.002986      0.000883
      0.85384     -1.86056      9.83969        -0.002731      0.000177      0.001198
      0.89075      1.45825      6.62109         0.005934      0.008864     -0.006235
      1.53230     -4.92445      9.80846         0.006924      0.003067     -0.002013
      1.92087     -1.09533      7.57246        -0.002660      0.008135      0.003457
      1.98950     -0.55020      4.84690        -0.010261     -0.006431      0.000659
     -2.10336      1.02835     12.22368        -0.007093     -0.002415     -0.003415
     -5.83933     -1.32442      7.22262         0.003568      0.004110     -0.002617
     -1.70619      6.01271      7.13835         0.007072      0.002248      0.004375
      3.40281      1.22842      3.47699         0.000081      0.002602      0.013013
      3.72003      0.90594      6.58130         0.004657      0.000241     -0.004621
      4.56755      3.38583      6.99424         0.006065      0.000636      0.000794
     -4.59833     -1.83513      8.14187         0.002053      0.007180      0.002459
     -1.85371     -0.27138      8.19783         0.005718      0.000622      0.002466
     -1.85323     -0.32485     11.35948         0.003218     -0.003957     -0.000938
     -0.65413      5.03400      6.36573         0.002095      0.002866     -0.002627
     -0.61580      1.97933      6.46575         0.004460      0.003496     -0.003662
     -0.57263      1.98073      3.35507         0.005471      0.003583     -0.000019
      0.73249     -1.93637      8.22910         0.000710      0.003448      0.001654
      0.75958     -1.94262     11.44643         0.003740      0.002837      0.002717
      0.92195     -4.98895      8.31190         0.001786      0.003175     -0.000205
      2.12491      0.27188      3.35885         0.003082      0.000730      0.007889
      4.96402      1.88240      6.45745         0.008992      0.002018     -0.005061
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24339371 eV

  ML energy  without entropy=     -320.24339371  ML energy(sigma->0) =     -320.24339371

      MLFF:  cpu time      0.0137: real time      0.0163
     LOOP+:  cpu time      0.0137: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.51641566 E(eV): -.32024339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      843  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56234   -14.16837   -12.49753     1.06745    -0.61435     0.27233
  in kB     -27.00708   -28.21387   -24.88668     2.12564    -1.22338     0.54229
  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.   -27.007     -28.214     -24.887       2.126      -1.223       0.542
  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)
 -----------------------------------------------------------------------------------
      2.14472      0.27522      6.57016         0.003800      0.005653     -0.003299
     -4.21233      2.40388      9.26906        -0.061429     -0.038778     -0.054397
      1.29308     -1.86264      4.83822        -0.035472      0.009189     -0.000139
      0.27267     -1.71665      5.21559        -0.008786      0.007603     -0.001978
      1.27256     -2.25651      3.81972        -0.009357      0.001112      0.000221
      1.85638     -2.52831      5.49967        -0.013337      0.000106      0.001672
     -5.03910     -1.77016      9.70604        -0.004045      0.005940     -0.000277
     -4.19687     -3.37641      7.78625         0.002514      0.003685      0.004216
     -3.33206     -0.86017      7.88025         0.000233      0.006080      0.003383
     -1.69680      0.07978      9.78806         0.006031      0.000266      0.000614
     -1.72432      1.33027      2.42904         0.005614      0.001595     -0.003197
     -1.67537      1.09576      7.34238         0.007979      0.000444      0.002812
     -1.07828      1.92369      4.89603        -0.001030     -0.002700     -0.001307
     -0.78981      3.53445      6.96805        -0.004338      0.001275     -0.003814
     -0.73878     -1.37253      7.75644        -0.001596     -0.003912     -0.000792
     -0.52256     -1.06075     11.93355         0.002336      0.000813      0.003840
     -4.70146      1.53414      9.82885         0.042697     -0.043039      0.049848
      0.78587     -3.48865      7.71503         0.006997      0.002425     -0.000913
      0.86100      5.54669      6.63295         0.005099     -0.007582     -0.006678
      0.77866      1.10433      3.14892         0.003522      0.002982      0.000811
      0.85382     -1.86056      9.83970        -0.002691      0.000186      0.001196
      0.89080      1.45833      6.62103         0.005927      0.008826     -0.006189
      1.53236     -4.92443      9.80845         0.006898      0.003075     -0.001999
      1.92084     -1.09526      7.57249        -0.002649      0.008071      0.003425
      1.98941     -0.55026      4.84691        -0.010297     -0.006408      0.000658
     -2.10343      1.02833     12.22365        -0.007079     -0.002411     -0.003381
     -5.83930     -1.32439      7.22260         0.003553      0.004097     -0.002596
     -1.70612      6.01273      7.13839         0.007044      0.002203      0.004379
      3.40281      1.22845      3.47711         0.000079      0.002539      0.013018
      3.72007      0.90594      6.58126         0.004638      0.000226     -0.004622
      4.56761      3.38584      6.99424         0.006025      0.000638      0.000790
     -4.59832     -1.83509      8.14188         0.002048      0.007152      0.002454
     -1.85368     -0.27138      8.19784         0.005696      0.000630      0.002470
     -1.85321     -0.32487     11.35947         0.003199     -0.003933     -0.000923
     -0.65411      5.03402      6.36571         0.002098      0.002832     -0.002612
     -0.61578      1.97935      6.46574         0.004472      0.003454     -0.003660
     -0.57261      1.98075      3.35507         0.005464      0.003563     -0.000052
      0.73249     -1.93635      8.22911         0.000702      0.003421      0.001659
      0.75960     -1.94261     11.44644         0.003729      0.002836      0.002709
      0.92196     -4.98893      8.31190         0.001739      0.003141     -0.000173
      2.12493      0.27189      3.35889         0.003037      0.000688      0.007864
      4.96407      1.88241      6.45742         0.008936      0.002019     -0.005042
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24360579 eV

  ML energy  without entropy=     -320.24360579  ML energy(sigma->0) =     -320.24360579

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.51817552 E(eV): -.32024361E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      844  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.56648   -14.17503   -12.49778     1.06406    -0.61353     0.27326
  in kB     -27.01532   -28.22714   -24.88719     2.11889    -1.22174     0.54414
  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.   -27.015     -28.227     -24.887       2.119      -1.222       0.544
  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)
 -----------------------------------------------------------------------------------
      2.14474      0.27525      6.57014         0.003785      0.005599     -0.003293
     -4.21310      2.40341      9.26839        -0.061003     -0.038656     -0.054134
      1.29265     -1.86253      4.83822        -0.035447      0.009189     -0.000133
      0.27224     -1.71628      5.21549        -0.008776      0.007597     -0.001967
      1.27211     -2.25646      3.81973        -0.009353      0.001115      0.000222
      1.85573     -2.52831      5.49976        -0.013320      0.000112      0.001667
     -5.03913     -1.77010      9.70604        -0.004025      0.005921     -0.000272
     -4.19685     -3.37638      7.78629         0.002506      0.003672      0.004198
     -3.33206     -0.86011      7.88028         0.000236      0.006053      0.003372
     -1.69675      0.07978      9.78807         0.006002      0.000276      0.000619
     -1.72427      1.33029      2.42901         0.005579      0.001597     -0.003183
     -1.67530      1.09577      7.34241         0.007954      0.000431      0.002787
     -1.07829      1.92367      4.89602        -0.000987     -0.002723     -0.001313
     -0.78985      3.53446      6.96802        -0.004317      0.001252     -0.003817
     -0.73879     -1.37256      7.75643        -0.001587     -0.003887     -0.000767
     -0.52254     -1.06074     11.93359         0.002330      0.000820      0.003819
     -4.70107      1.53374      9.82931         0.042655     -0.042646      0.049528
      0.78593     -3.48862      7.71502         0.006906      0.002400     -0.000893
      0.86105      5.54662      6.63288         0.005083     -0.007557     -0.006653
      0.77869      1.10436      3.14893         0.003518      0.002978      0.000740
      0.85379     -1.86055      9.83971        -0.002652      0.000194      0.001195
      0.89086      1.45842      6.62097         0.005920      0.008788     -0.006144
      1.53242     -4.92440      9.80843         0.006872      0.003082     -0.001985
      1.92082     -1.09518      7.57253        -0.002637      0.008007      0.003392
      1.98931     -0.55032      4.84691        -0.010333     -0.006384      0.000656
     -2.10349      1.02831     12.22362        -0.007064     -0.002408     -0.003347
     -5.83926     -1.32435      7.22258         0.003538      0.004085     -0.002575
     -1.70606      6.01275      7.13843         0.007017      0.002159      0.004383
      3.40281      1.22847      3.47723         0.000077      0.002477      0.013023
      3.72012      0.90595      6.58122         0.004620      0.000210     -0.004622
      4.56767      3.38584      6.99425         0.005986      0.000641      0.000786
     -4.59831     -1.83505      8.14189         0.002044      0.007124      0.002449
     -1.85365     -0.27137      8.19786         0.005673      0.000637      0.002474
     -1.85319     -0.32489     11.35947         0.003180     -0.003908     -0.000909
     -0.65410      5.03403      6.36570         0.002100      0.002798     -0.002596
     -0.61575      1.97937      6.46572         0.004484      0.003411     -0.003658
     -0.57258      1.98076      3.35507         0.005456      0.003542     -0.000085
      0.73249     -1.93633      8.22912         0.000694      0.003393      0.001663
      0.75962     -1.94259     11.44645         0.003717      0.002834      0.002701
      0.92197     -4.98892      8.31190         0.001693      0.003106     -0.000141
      2.12495      0.27189      3.35893         0.002992      0.000646      0.007839
      4.96412      1.88242      6.45739         0.008880      0.002020     -0.005023
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24381660 eV

  ML energy  without entropy=     -320.24381660  ML energy(sigma->0) =     -320.24381660

      MLFF:  cpu time      0.0100: real time      0.0169
     LOOP+:  cpu time      0.0100: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.51993444 E(eV): -.32024382E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      845  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.57061   -14.18167   -12.49802     1.06067    -0.61270     0.27419
  in kB     -27.02355   -28.24037   -24.88767     2.11214    -1.22010     0.54599
  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.   -27.023     -28.240     -24.888       2.112      -1.220       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)
 -----------------------------------------------------------------------------------
      2.14476      0.27528      6.57012         0.003770      0.005545     -0.003286
     -4.21385      2.40293      9.26772        -0.060577     -0.038532     -0.053870
      1.29222     -1.86242      4.83822        -0.035420      0.009189     -0.000128
      0.27181     -1.71591      5.21539        -0.008766      0.007592     -0.001957
      1.27165     -2.25641      3.81974        -0.009350      0.001119      0.000222
      1.85508     -2.52830      5.49984        -0.013302      0.000117      0.001662
     -5.03917     -1.77005      9.70604        -0.004005      0.005902     -0.000268
     -4.19683     -3.37635      7.78633         0.002498      0.003660      0.004179
     -3.33205     -0.86005      7.88031         0.000240      0.006026      0.003361
     -1.69669      0.07978      9.78807         0.005973      0.000286      0.000623
     -1.72421      1.33030      2.42898         0.005544      0.001599     -0.003169
     -1.67523      1.09577      7.34243         0.007930      0.000419      0.002761
     -1.07830      1.92364      4.89601        -0.000943     -0.002746     -0.001319
     -0.78989      3.53447      6.96798        -0.004296      0.001230     -0.003819
     -0.73881     -1.37260      7.75643        -0.001577     -0.003863     -0.000741
     -0.52251     -1.06073     11.93362         0.002324      0.000827      0.003797
     -4.70068      1.53334      9.82977         0.042611     -0.042253      0.049208
      0.78600     -3.48860      7.71502         0.006815      0.002375     -0.000873
      0.86109      5.54655      6.63282         0.005067     -0.007532     -0.006628
      0.77873      1.10439      3.14894         0.003514      0.002973      0.000668
      0.85377     -1.86055      9.83972        -0.002612      0.000202      0.001193
      0.89091      1.45850      6.62092         0.005913      0.008749     -0.006098
      1.53249     -4.92437      9.80841         0.006846      0.003090     -0.001972
      1.92079     -1.09511      7.57256        -0.002626      0.007942      0.003360
      1.98922     -0.55038      4.84692        -0.010367     -0.006360      0.000655
     -2.10356      1.02828     12.22359        -0.007049     -0.002405     -0.003313
     -5.83923     -1.32431      7.22255         0.003523      0.004072     -0.002554
     -1.70599      6.01277      7.13847         0.006990      0.002114      0.004388
      3.40281      1.22849      3.47735         0.000076      0.002415      0.013027
      3.72016      0.90595      6.58117         0.004601      0.000195     -0.004623
      4.56772      3.38585      6.99426         0.005946      0.000644      0.000782
     -4.59830     -1.83501      8.14190         0.002039      0.007096      0.002444
     -1.85362     -0.27137      8.19787         0.005651      0.000644      0.002477
     -1.85318     -0.32491     11.35946         0.003161     -0.003884     -0.000894
     -0.65409      5.03405      6.36569         0.002102      0.002764     -0.002581
     -0.61573      1.97939      6.46570         0.004495      0.003369     -0.003655
     -0.57255      1.98078      3.35507         0.005449      0.003522     -0.000118
      0.73250     -1.93632      8.22913         0.000686      0.003366      0.001668
      0.75964     -1.94258     11.44647         0.003706      0.002833      0.002692
      0.92198     -4.98890      8.31190         0.001648      0.003072     -0.000110
      2.12496      0.27190      3.35897         0.002948      0.000604      0.007814
      4.96416      1.88243      6.45737         0.008824      0.002021     -0.005004
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24402615 eV

  ML energy  without entropy=     -320.24402615  ML energy(sigma->0) =     -320.24402615

      MLFF:  cpu time      0.0104: real time      0.0126
     LOOP+:  cpu time      0.0104: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.52169239 E(eV): -.32024403E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      846  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.57474   -14.18830   -12.49826     1.05727    -0.61188     0.27511
  in kB     -27.03176   -28.25356   -24.88814     2.10538    -1.21846     0.54784
  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.   -27.032     -28.253     -24.888       2.105      -1.218       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)
 -----------------------------------------------------------------------------------
      2.14478      0.27531      6.57010         0.003755      0.005491     -0.003279
     -4.21461      2.40246      9.26705        -0.060151     -0.038406     -0.053606
      1.29178     -1.86230      4.83821        -0.035394      0.009191     -0.000122
      0.27138     -1.71554      5.21529        -0.008755      0.007587     -0.001946
      1.27119     -2.25635      3.81975        -0.009347      0.001122      0.000222
      1.85443     -2.52830      5.49992        -0.013285      0.000122      0.001657
     -5.03921     -1.76999      9.70604        -0.003985      0.005883     -0.000264
     -4.19680     -3.37631      7.78637         0.002490      0.003647      0.004160
     -3.33205     -0.86000      7.88034         0.000244      0.005999      0.003350
     -1.69663      0.07979      9.78808         0.005944      0.000296      0.000628
     -1.72416      1.33032      2.42895         0.005510      0.001601     -0.003155
     -1.67515      1.09578      7.34246         0.007905      0.000406      0.002735
     -1.07831      1.92362      4.89600        -0.000899     -0.002768     -0.001325
     -0.78993      3.53449      6.96795        -0.004274      0.001208     -0.003821
     -0.73882     -1.37263      7.75642        -0.001568     -0.003838     -0.000716
     -0.52249     -1.06073     11.93366         0.002318      0.000834      0.003776
     -4.70029      1.53294      9.83023         0.042564     -0.041863      0.048886
      0.78606     -3.48858      7.71501         0.006724      0.002350     -0.000854
      0.86114      5.54648      6.63276         0.005050     -0.007507     -0.006603
      0.77876      1.10442      3.14895         0.003510      0.002969      0.000597
      0.85374     -1.86055      9.83973        -0.002573      0.000210      0.001192
      0.89096      1.45858      6.62086         0.005906      0.008710     -0.006052
      1.53255     -4.92434      9.80839         0.006820      0.003097     -0.001958
      1.92077     -1.09503      7.57259        -0.002614      0.007878      0.003327
      1.98913     -0.55044      4.84692        -0.010401     -0.006335      0.000653
     -2.10362      1.02826     12.22356        -0.007033     -0.002402     -0.003279
     -5.83920     -1.32427      7.22253         0.003507      0.004059     -0.002534
     -1.70593      6.01279      7.13851         0.006962      0.002070      0.004392
      3.40281      1.22852      3.47747         0.000074      0.002354      0.013030
      3.72020      0.90595      6.58113         0.004583      0.000180     -0.004623
      4.56778      3.38586      6.99427         0.005906      0.000646      0.000778
     -4.59829     -1.83498      8.14192         0.002035      0.007068      0.002439
     -1.85360     -0.27137      8.19788         0.005628      0.000651      0.002481
     -1.85316     -0.32493     11.35946         0.003143     -0.003860     -0.000880
     -0.65408      5.03406      6.36567         0.002104      0.002731     -0.002565
     -0.61571      1.97941      6.46568         0.004507      0.003326     -0.003653
     -0.57252      1.98080      3.35507         0.005442      0.003501     -0.000151
      0.73250     -1.93630      8.22913         0.000679      0.003338      0.001672
      0.75966     -1.94256     11.44648         0.003694      0.002831      0.002684
      0.92199     -4.98888      8.31190         0.001603      0.003038     -0.000079
      2.12498      0.27190      3.35901         0.002904      0.000563      0.007788
      4.96421      1.88244      6.45734         0.008768      0.002022     -0.004985
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24423443 eV

  ML energy  without entropy=     -320.24423443  ML energy(sigma->0) =     -320.24423443

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.52344940 E(eV): -.32024423E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      847  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.57885   -14.19490   -12.49849     1.05387    -0.61106     0.27604
  in kB     -27.03995   -28.26671   -24.88859     2.09861    -1.21682     0.54969
  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.   -27.040     -28.267     -24.888       2.099      -1.217       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)
 -----------------------------------------------------------------------------------
      2.14481      0.27534      6.57008         0.003741      0.005437     -0.003271
     -4.21536      2.40198      9.26639        -0.059724     -0.038279     -0.053340
      1.29135     -1.86219      4.83821        -0.035367      0.009192     -0.000117
      0.27095     -1.71516      5.21520        -0.008745      0.007583     -0.001935
      1.27073     -2.25630      3.81976        -0.009344      0.001126      0.000223
      1.85377     -2.52829      5.50000        -0.013267      0.000128      0.001652
     -5.03924     -1.76994      9.70603        -0.003966      0.005864     -0.000260
     -4.19678     -3.37628      7.78640         0.002482      0.003634      0.004142
     -3.33205     -0.85994      7.88037         0.000248      0.005971      0.003340
     -1.69658      0.07979      9.78808         0.005916      0.000306      0.000632
     -1.72411      1.33033      2.42892         0.005475      0.001602     -0.003140
     -1.67508      1.09578      7.34248         0.007880      0.000393      0.002710
     -1.07832      1.92359      4.89599        -0.000856     -0.002790     -0.001331
     -0.78997      3.53450      6.96791        -0.004253      0.001186     -0.003823
     -0.73884     -1.37267      7.75641        -0.001559     -0.003814     -0.000691
     -0.52247     -1.06072     11.93369         0.002312      0.000840      0.003755
     -4.69989      1.53255      9.83069         0.042514     -0.041473      0.048562
      0.78613     -3.48856      7.71500         0.006633      0.002324     -0.000834
      0.86119      5.54641      6.63270         0.005034     -0.007482     -0.006578
      0.77879      1.10444      3.14896         0.003506      0.002964      0.000526
      0.85372     -1.86055      9.83975        -0.002533      0.000218      0.001190
      0.89102      1.45866      6.62080         0.005898      0.008672     -0.006006
      1.53261     -4.92431      9.80837         0.006794      0.003104     -0.001944
      1.92075     -1.09496      7.57262        -0.002602      0.007814      0.003295
      1.98903     -0.55050      4.84693        -0.010434     -0.006310      0.000652
     -2.10369      1.02824     12.22353        -0.007018     -0.002398     -0.003246
     -5.83916     -1.32423      7.22250         0.003492      0.004045     -0.002513
     -1.70586      6.01281      7.13855         0.006935      0.002026      0.004395
      3.40281      1.22854      3.47759         0.000073      0.002292      0.013033
      3.72024      0.90595      6.58109         0.004565      0.000164     -0.004624
      4.56783      3.38586      6.99427         0.005867      0.000649      0.000774
     -4.59828     -1.83494      8.14193         0.002030      0.007039      0.002435
     -1.85357     -0.27136      8.19790         0.005606      0.000658      0.002484
     -1.85314     -0.32495     11.35945         0.003124     -0.003836     -0.000865
     -0.65407      5.03408      6.36566         0.002106      0.002697     -0.002550
     -0.61568      1.97942      6.46566         0.004518      0.003284     -0.003650
     -0.57249      1.98082      3.35507         0.005434      0.003481     -0.000183
      0.73251     -1.93628      8.22914         0.000671      0.003310      0.001676
      0.75968     -1.94255     11.44650         0.003683      0.002828      0.002675
      0.92200     -4.98887      8.31189         0.001558      0.003004     -0.000048
      2.12500      0.27190      3.35905         0.002860      0.000523      0.007762
      4.96426      1.88245      6.45731         0.008713      0.002023     -0.004966
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24444144 eV

  ML energy  without entropy=     -320.24444144  ML energy(sigma->0) =     -320.24444144

      MLFF:  cpu time      0.0099: real time      0.0179
     LOOP+:  cpu time      0.0099: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.52520544 E(eV): -.32024444E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      848  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58296   -14.20148   -12.49871     1.05047    -0.61024     0.27697
  in kB     -27.04813   -28.27982   -24.88903     2.09183    -1.21518     0.55154
  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.   -27.048     -28.280     -24.889       2.092      -1.215       0.552
  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)
 -----------------------------------------------------------------------------------
      2.14483      0.27537      6.57007         0.003726      0.005383     -0.003263
     -4.21611      2.40151      9.26572        -0.059297     -0.038150     -0.053073
      1.29091     -1.86208      4.83821        -0.035340      0.009195     -0.000111
      0.27051     -1.71479      5.21510        -0.008734      0.007578     -0.001924
      1.27027     -2.25624      3.81977        -0.009341      0.001130      0.000223
      1.85311     -2.52829      5.50008        -0.013249      0.000133      0.001647
     -5.03928     -1.76989      9.70603        -0.003946      0.005845     -0.000255
     -4.19676     -3.37624      7.78644         0.002474      0.003622      0.004123
     -3.33205     -0.85989      7.88040         0.000252      0.005944      0.003329
     -1.69652      0.07979      9.78809         0.005887      0.000315      0.000637
     -1.72406      1.33035      2.42889         0.005440      0.001604     -0.003126
     -1.67501      1.09579      7.34251         0.007856      0.000380      0.002684
     -1.07833      1.92357      4.89598        -0.000812     -0.002812     -0.001336
     -0.79001      3.53451      6.96788        -0.004231      0.001164     -0.003824
     -0.73885     -1.37271      7.75640        -0.001550     -0.003790     -0.000666
     -0.52245     -1.06071     11.93373         0.002306      0.000847      0.003734
     -4.69950      1.53215      9.83115         0.042461     -0.041086      0.048238
      0.78619     -3.48853      7.71499         0.006543      0.002299     -0.000815
      0.86123      5.54634      6.63264         0.005017     -0.007457     -0.006553
      0.77882      1.10447      3.14896         0.003503      0.002959      0.000455
      0.85369     -1.86055      9.83976        -0.002494      0.000226      0.001188
      0.89107      1.45874      6.62075         0.005891      0.008633     -0.005960
      1.53268     -4.92428      9.80835         0.006768      0.003111     -0.001930
      1.92072     -1.09488      7.57265        -0.002590      0.007750      0.003262
      1.98894     -0.55055      4.84694        -0.010466     -0.006284      0.000651
     -2.10375      1.02822     12.22349        -0.007002     -0.002395     -0.003212
     -5.83913     -1.32420      7.22248         0.003477      0.004032     -0.002493
     -1.70580      6.01283      7.13859         0.006908      0.001982      0.004399
      3.40281      1.22856      3.47771         0.000072      0.002231      0.013036
      3.72029      0.90595      6.58105         0.004546      0.000149     -0.004624
      4.56789      3.38587      6.99428         0.005827      0.000651      0.000770
     -4.59827     -1.83490      8.14194         0.002026      0.007011      0.002430
     -1.85354     -0.27136      8.19791         0.005584      0.000664      0.002488
     -1.85313     -0.32497     11.35945         0.003106     -0.003812     -0.000850
     -0.65406      5.03409      6.36564         0.002108      0.002663     -0.002534
     -0.61566      1.97944      6.46564         0.004529      0.003241     -0.003647
     -0.57246      1.98084      3.35507         0.005427      0.003460     -0.000215
      0.73251     -1.93626      8.22915         0.000664      0.003282      0.001680
      0.75970     -1.94253     11.44651         0.003671      0.002826      0.002667
      0.92201     -4.98885      8.31189         0.001514      0.002969     -0.000017
      2.12501      0.27191      3.35909         0.002817      0.000483      0.007736
      4.96431      1.88246      6.45729         0.008657      0.002024     -0.004947
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24464719 eV

  ML energy  without entropy=     -320.24464719  ML energy(sigma->0) =     -320.24464719

      MLFF:  cpu time      0.0100: real time      0.0145
     LOOP+:  cpu time      0.0099: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.52696053 E(eV): -.32024465E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      849  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.58705   -14.20805   -12.49892     1.04706    -0.60942     0.27789
  in kB     -27.05629   -28.29289   -24.88945     2.08504    -1.21355     0.55338
  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.   -27.056     -28.293     -24.889       2.085      -1.214       0.554
  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)
 -----------------------------------------------------------------------------------
      2.14485      0.27540      6.57005         0.003711      0.005330     -0.003255
     -4.21686      2.40103      9.26506        -0.058870     -0.038019     -0.052805
      1.29047     -1.86196      4.83821        -0.035313      0.009198     -0.000106
      0.27008     -1.71442      5.21500        -0.008724      0.007574     -0.001913
      1.26981     -2.25619      3.81978        -0.009338      0.001135      0.000223
      1.85246     -2.52828      5.50017        -0.013231      0.000139      0.001641
     -5.03932     -1.76983      9.70603        -0.003926      0.005825     -0.000251
     -4.19673     -3.37621      7.78648         0.002466      0.003609      0.004104
     -3.33204     -0.85983      7.88043         0.000255      0.005917      0.003319
     -1.69647      0.07979      9.78810         0.005859      0.000325      0.000641
     -1.72401      1.33036      2.42886         0.005405      0.001605     -0.003111
     -1.67493      1.09579      7.34254         0.007831      0.000367      0.002658
     -1.07834      1.92354      4.89596        -0.000768     -0.002833     -0.001342
     -0.79005      3.53452      6.96784        -0.004210      0.001142     -0.003826
     -0.73887     -1.37274      7.75640        -0.001541     -0.003767     -0.000641
     -0.52243     -1.06070     11.93376         0.002300      0.000853      0.003713
     -4.69911      1.53176      9.83160         0.042406     -0.040699      0.047912
      0.78625     -3.48851      7.71498         0.006452      0.002273     -0.000796
      0.86128      5.54628      6.63258         0.005001     -0.007432     -0.006528
      0.77886      1.10450      3.14897         0.003499      0.002955      0.000384
      0.85367     -1.86055      9.83977        -0.002456      0.000234      0.001186
      0.89113      1.45882      6.62069         0.005883      0.008594     -0.005914
      1.53274     -4.92426      9.80834         0.006742      0.003118     -0.001916
      1.92070     -1.09481      7.57268        -0.002579      0.007685      0.003230
      1.98884     -0.55061      4.84694        -0.010498     -0.006258      0.000649
     -2.10382      1.02819     12.22346        -0.006986     -0.002392     -0.003178
     -5.83910     -1.32416      7.22246         0.003462      0.004018     -0.002472
     -1.70573      6.01285      7.13863         0.006881      0.001939      0.004403
      3.40281      1.22859      3.47783         0.000071      0.002171      0.013038
      3.72033      0.90596      6.58100         0.004528      0.000134     -0.004623
      4.56794      3.38587      6.99429         0.005787      0.000653      0.000766
     -4.59825     -1.83486      8.14196         0.002021      0.006982      0.002425
     -1.85351     -0.27136      8.19792         0.005561      0.000671      0.002492
     -1.85311     -0.32499     11.35944         0.003088     -0.003788     -0.000836
     -0.65405      5.03411      6.36563         0.002110      0.002629     -0.002518
     -0.61564      1.97946      6.46562         0.004541      0.003198     -0.003643
     -0.57243      1.98086      3.35507         0.005419      0.003440     -0.000247
      0.73251     -1.93624      8.22916         0.000656      0.003254      0.001684
      0.75972     -1.94252     11.44652         0.003659      0.002823      0.002658
      0.92202     -4.98883      8.31189         0.001470      0.002935      0.000014
      2.12503      0.27191      3.35913         0.002773      0.000443      0.007710
      4.96435      1.88247      6.45726         0.008602      0.002024     -0.004927
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24485167 eV

  ML energy  without entropy=     -320.24485167  ML energy(sigma->0) =     -320.24485167

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.52871467 E(eV): -.32024485E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      850  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59114   -14.21462   -12.49912     1.04365    -0.60860     0.27882
  in kB     -27.06443   -28.30597   -24.88985     2.07826    -1.21192     0.55522
  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.   -27.064     -28.306     -24.890       2.078      -1.212       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)
 -----------------------------------------------------------------------------------
      2.14487      0.27543      6.57003         0.003697      0.005276     -0.003247
     -4.21760      2.40056      9.26439        -0.058443     -0.037886     -0.052536
      1.29004     -1.86185      4.83821        -0.035285      0.009201     -0.000101
      0.26965     -1.71404      5.21491        -0.008713      0.007569     -0.001902
      1.26935     -2.25613      3.81979        -0.009334      0.001133      0.000223
      1.85180     -2.52828      5.50025        -0.013213      0.000144      0.001636
     -5.03936     -1.76978      9.70603        -0.003906      0.005805     -0.000247
     -4.19671     -3.37618      7.78652         0.002458      0.003596      0.004085
     -3.33204     -0.85977      7.88046         0.000259      0.005890      0.003309
     -1.69641      0.07980      9.78810         0.005831      0.000334      0.000646
     -1.72396      1.33038      2.42883         0.005371      0.001607     -0.003097
     -1.67486      1.09579      7.34256         0.007806      0.000354      0.002633
     -1.07835      1.92352      4.89595        -0.000725     -0.002855     -0.001348
     -0.79009      3.53453      6.96780        -0.004188      0.001120     -0.003827
     -0.73888     -1.37278      7.75639        -0.001532     -0.003743     -0.000616
     -0.52241     -1.06070     11.93380         0.002293      0.000859      0.003693
     -4.69871      1.53137      9.83206         0.042347     -0.040314      0.047585
      0.78632     -3.48849      7.71497         0.006363      0.002248     -0.000777
      0.86133      5.54621      6.63252         0.004984     -0.007407     -0.006503
      0.77889      1.10453      3.14897         0.003495      0.002950      0.000313
      0.85364     -1.86054      9.83978        -0.002417      0.000242      0.001185
      0.89118      1.45890      6.62063         0.005875      0.008554     -0.005867
      1.53280     -4.92423      9.80832         0.006716      0.003124     -0.001903
      1.92067     -1.09474      7.57271        -0.002567      0.007621      0.003198
      1.98874     -0.55067      4.84695        -0.010528     -0.006231      0.000648
     -2.10388      1.02817     12.22343        -0.006970     -0.002389     -0.003144
     -5.83907     -1.32412      7.22243         0.003446      0.004004     -0.002452
     -1.70567      6.01287      7.13867         0.006853      0.001895      0.004406
      3.40281      1.22861      3.47795         0.000070      0.002110      0.013039
      3.72037      0.90596      6.58096         0.004510      0.000119     -0.004623
      4.56800      3.38588      6.99429         0.005748      0.000655      0.000762
     -4.59824     -1.83483      8.14197         0.002016      0.006953      0.002421
     -1.85348     -0.27135      8.19794         0.005538      0.000683      0.002496
     -1.85309     -0.32501     11.35944         0.003070     -0.003765     -0.000822
     -0.65404      5.03412      6.36562         0.002112      0.002594     -0.002503
     -0.61561      1.97948      6.46560         0.004552      0.003156     -0.003640
     -0.57240      1.98088      3.35507         0.005412      0.003419     -0.000279
      0.73252     -1.93623      8.22917         0.000649      0.003226      0.001687
      0.75974     -1.94250     11.44654         0.003647      0.002820      0.002650
      0.92202     -4.98882      8.31189         0.001426      0.002901      0.000045
      2.12504      0.27191      3.35918         0.002731      0.000404      0.007683
      4.96440      1.88248      6.45723         0.008547      0.002024     -0.004908
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24505488 eV

  ML energy  without entropy=     -320.24505488  ML energy(sigma->0) =     -320.24505488

      MLFF:  cpu time      0.0099: real time      0.0283
     LOOP+:  cpu time      0.0099: real time      0.0283

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.53046784 E(eV): -.32024505E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      851  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59522   -14.22114   -12.49931     1.04024    -0.60778     0.27974
  in kB     -27.07255   -28.31896   -24.89024     2.07145    -1.21029     0.55706
  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.   -27.072     -28.319     -24.890       2.071      -1.210       0.557
  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)
 -----------------------------------------------------------------------------------
      2.14489      0.27546      6.57001         0.003682      0.005223     -0.003238
     -4.21834      2.40008      9.26373        -0.058016     -0.037751     -0.052266
      1.28960     -1.86174      4.83821        -0.035256      0.009204     -0.000096
      0.26921     -1.71366      5.21481        -0.008702      0.007565     -0.001890
      1.26888     -2.25607      3.81980        -0.009331      0.001139      0.000224
      1.85114     -2.52827      5.50033        -0.013195      0.000150      0.001630
     -5.03939     -1.76972      9.70602        -0.003887      0.005785     -0.000242
     -4.19669     -3.37614      7.78656         0.002450      0.003583      0.004066
     -3.33204     -0.85972      7.88050         0.000262      0.005863      0.003299
     -1.69636      0.07980      9.78811         0.005804      0.000343      0.000650
     -1.72390      1.33039      2.42880         0.005336      0.001608     -0.003082
     -1.67479      1.09580      7.34259         0.007780      0.000341      0.002607
     -1.07836      1.92349      4.89594        -0.000681     -0.002876     -0.001353
     -0.79013      3.53454      6.96777        -0.004166      0.001098     -0.003828
     -0.73890     -1.37281      7.75638        -0.001523     -0.003720     -0.000592
     -0.52239     -1.06069     11.93383         0.002287      0.000864      0.003672
     -4.69831      1.53099      9.83251         0.042286     -0.039931      0.047256
      0.78638     -3.48847      7.71497         0.006273      0.002222     -0.000758
      0.86138      5.54614      6.63245         0.004968     -0.007382     -0.006478
      0.77892      1.10455      3.14898         0.003490      0.002945      0.000243
      0.85362     -1.86054      9.83979        -0.002378      0.000249      0.001183
      0.89124      1.45898      6.62058         0.005868      0.008515     -0.005821
      1.53287     -4.92420      9.80830         0.006690      0.003130     -0.001889
      1.92065     -1.09466      7.57274        -0.002555      0.007556      0.003165
      1.98865     -0.55073      4.84695        -0.010558     -0.006204      0.000647
     -2.10395      1.02815     12.22340        -0.006954     -0.002386     -0.003111
     -5.83903     -1.32408      7.22241         0.003431      0.003990     -0.002432
     -1.70560      6.01289      7.13871         0.006826      0.001852      0.004409
      3.40281      1.22863      3.47807         0.000069      0.002050      0.013040
      3.72042      0.90596      6.58092         0.004491      0.000103     -0.004622
      4.56805      3.38589      6.99430         0.005708      0.000657      0.000758
     -4.59823     -1.83479      8.14198         0.002011      0.006925      0.002416
     -1.85345     -0.27135      8.19795         0.005515      0.000689      0.002499
     -1.85308     -0.32503     11.35943         0.003051     -0.003741     -0.000807
     -0.65403      5.03414      6.36560         0.002114      0.002560     -0.002487
     -0.61559      1.97949      6.46558         0.004562      0.003113     -0.003636
     -0.57238      1.98090      3.35506         0.005404      0.003399     -0.000311
      0.73252     -1.93621      8.22918         0.000641      0.003197      0.001691
      0.75976     -1.94249     11.44655         0.003636      0.002816      0.002641
      0.92203     -4.98880      8.31189         0.001383      0.002866      0.000075
      2.12506      0.27192      3.35922         0.002688      0.000366      0.007656
      4.96444      1.88249      6.45721         0.008492      0.002024     -0.004888
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24525683 eV

  ML energy  without entropy=     -320.24525683  ML energy(sigma->0) =     -320.24525683

      MLFF:  cpu time      0.0099: real time      0.0156
     LOOP+:  cpu time      0.0099: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.53222005 E(eV): -.32024526E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      852  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59929   -14.22764   -12.49950     1.03682    -0.60696     0.28066
  in kB     -27.08065   -28.33190   -24.89061     2.06465    -1.20866     0.55889
  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.   -27.080     -28.332     -24.890       2.065      -1.209       0.559
  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)
 -----------------------------------------------------------------------------------
      2.14491      0.27549      6.56999         0.003668      0.005170     -0.003229
     -4.21908      2.39961      9.26307        -0.057588     -0.037615     -0.051996
      1.28916     -1.86162      4.83821        -0.035228      0.009208     -0.000092
      0.26878     -1.71328      5.21472        -0.008690      0.007561     -0.001879
      1.26842     -2.25602      3.81981        -0.009328      0.001146      0.000225
      1.85048     -2.52826      5.50041        -0.013177      0.000155      0.001624
     -5.03943     -1.76967      9.70602        -0.003867      0.005765     -0.000238
     -4.19667     -3.37611      7.78660         0.002442      0.003570      0.004047
     -3.33204     -0.85966      7.88053         0.000266      0.005835      0.003290
     -1.69630      0.07980      9.78811         0.005776      0.000352      0.000655
     -1.72385      1.33041      2.42877         0.005301      0.001609     -0.003067
     -1.67471      1.09580      7.34261         0.007755      0.000328      0.002581
     -1.07836      1.92346      4.89593        -0.000638     -0.002897     -0.001359
     -0.79017      3.53455      6.96773        -0.004144      0.001075     -0.003829
     -0.73891     -1.37285      7.75638        -0.001514     -0.003696     -0.000567
     -0.52236     -1.06068     11.93387         0.002281      0.000870      0.003651
     -4.69792      1.53060      9.83296         0.042222     -0.039549      0.046927
      0.78644     -3.48845      7.71496         0.006184      0.002197     -0.000740
      0.86142      5.54607      6.63239         0.004951     -0.007356     -0.006453
      0.77895      1.10458      3.14898         0.003486      0.002940      0.000173
      0.85360     -1.86054      9.83980        -0.002340      0.000257      0.001181
      0.89129      1.45906      6.62052         0.005860      0.008475     -0.005774
      1.53293     -4.92417      9.80828         0.006663      0.003136     -0.001875
      1.92062     -1.09459      7.57278        -0.002543      0.007492      0.003133
      1.98855     -0.55079      4.84696        -0.010587     -0.006176      0.000646
     -2.10401      1.02813     12.22337        -0.006937     -0.002383     -0.003077
     -5.83900     -1.32405      7.22239         0.003416      0.003975     -0.002412
     -1.70554      6.01291      7.13875         0.006799      0.001809      0.004412
      3.40282      1.22865      3.47819         0.000069      0.001991      0.013040
      3.72046      0.90596      6.58087         0.004473      0.000088     -0.004621
      4.56811      3.38589      6.99431         0.005668      0.000658      0.000754
     -4.59822     -1.83475      8.14199         0.002007      0.006896      0.002411
     -1.85342     -0.27135      8.19796         0.005493      0.000694      0.002503
     -1.85306     -0.32505     11.35943         0.003033     -0.003718     -0.000793
     -0.65402      5.03415      6.36559         0.002116      0.002526     -0.002471
     -0.61556      1.97951      6.46556         0.004573      0.003070     -0.003632
     -0.57235      1.98091      3.35506         0.005397      0.003378     -0.000343
      0.73252     -1.93619      8.22919         0.000634      0.003169      0.001694
      0.75978     -1.94247     11.44657         0.003624      0.002813      0.002632
      0.92204     -4.98879      8.31189         0.001341      0.002832      0.000105
      2.12507      0.27192      3.35926         0.002646      0.000327      0.007629
      4.96449      1.88250      6.45718         0.008437      0.002024     -0.004868
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24545750 eV

  ML energy  without entropy=     -320.24545750  ML energy(sigma->0) =     -320.24545750

      MLFF:  cpu time      0.0099: real time      0.0189
     LOOP+:  cpu time      0.0099: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.53397130 E(eV): -.32024546E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      853  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60335   -14.23411   -12.49968     1.03340    -0.60615     0.28158
  in kB     -27.08873   -28.34479   -24.89097     2.05783    -1.20704     0.56073
  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.   -27.088     -28.345     -24.891       2.058      -1.207       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)
 -----------------------------------------------------------------------------------
      2.14493      0.27552      6.56997         0.003654      0.005116     -0.003219
     -4.21982      2.39913      9.26241        -0.057160     -0.037477     -0.051724
      1.28872     -1.86151      4.83820        -0.035199      0.009213     -0.000087
      0.26834     -1.71291      5.21462        -0.008679      0.007557     -0.001868
      1.26795     -2.25596      3.81982        -0.009325      0.001152      0.000226
      1.84982     -2.52826      5.50049        -0.013158      0.000161      0.001618
     -5.03947     -1.76961      9.70602        -0.003847      0.005744     -0.000233
     -4.19664     -3.37608      7.78664         0.002434      0.003557      0.004028
     -3.33204     -0.85961      7.88056         0.000269      0.005808      0.003280
     -1.69625      0.07981      9.78812         0.005749      0.000361      0.000659
     -1.72380      1.33042      2.42874         0.005267      0.001610     -0.003052
     -1.67464      1.09580      7.34264         0.007730      0.000315      0.002556
     -1.07837      1.92344      4.89591        -0.000594     -0.002918     -0.001364
     -0.79021      3.53456      6.96770        -0.004122      0.001053     -0.003829
     -0.73892     -1.37288      7.75637        -0.001505     -0.003673     -0.000543
     -0.52234     -1.06067     11.93390         0.002274      0.000875      0.003630
     -4.69752      1.53022      9.83341         0.042155     -0.039169      0.046596
      0.78650     -3.48843      7.71495         0.006095      0.002171     -0.000721
      0.86147      5.54600      6.63233         0.004934     -0.007331     -0.006428
      0.77899      1.10461      3.14899         0.003482      0.002935      0.000103
      0.85357     -1.86054      9.83981        -0.002302      0.000264      0.001179
      0.89135      1.45914      6.62047         0.005852      0.008436     -0.005727
      1.53299     -4.92414      9.80826         0.006637      0.003142     -0.001861
      1.92060     -1.09452      7.57281        -0.002530      0.007428      0.003101
      1.98845     -0.55085      4.84697        -0.010616     -0.006148      0.000644
     -2.10408      1.02810     12.22334        -0.006920     -0.002380     -0.003044
     -5.83897     -1.32401      7.22236         0.003400      0.003960     -0.002391
     -1.70548      6.01293      7.13879         0.006772      0.001766      0.004415
      3.40282      1.22867      3.47832         0.000068      0.001931      0.013040
      3.72050      0.90596      6.58083         0.004455      0.000073     -0.004620
      4.56816      3.38590      6.99432         0.005629      0.000660      0.000750
     -4.59821     -1.83472      8.14201         0.002002      0.006867      0.002407
     -1.85339     -0.27134      8.19798         0.005471      0.000699      0.002506
     -1.85304     -0.32507     11.35942         0.003016     -0.003695     -0.000778
     -0.65400      5.03416      6.36558         0.002118      0.002492     -0.002456
     -0.61554      1.97953      6.46554         0.004584      0.003028     -0.003628
     -0.57232      1.98093      3.35506         0.005389      0.003357     -0.000375
      0.73253     -1.93617      8.22920         0.000626      0.003140      0.001698
      0.75980     -1.94246     11.44658         0.003612      0.002809      0.002623
      0.92205     -4.98877      8.31189         0.001298      0.002798      0.000135
      2.12509      0.27192      3.35930         0.002604      0.000289      0.007602
      4.96454      1.88252      6.45715         0.008382      0.002023     -0.004848
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24565691 eV

  ML energy  without entropy=     -320.24565691  ML energy(sigma->0) =     -320.24565691

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.53572159 E(eV): -.32024566E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      854  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60740   -14.24057   -12.49985     1.02997    -0.60533     0.28250
  in kB     -27.09680   -28.35765   -24.89131     2.05101    -1.20541     0.56256
  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.   -27.097     -28.358     -24.891       2.051      -1.205       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)
 -----------------------------------------------------------------------------------
      2.14495      0.27555      6.56996         0.003640      0.005063     -0.003209
     -4.22055      2.39866      9.26175        -0.056733     -0.037338     -0.051452
      1.28827     -1.86139      4.83820        -0.035169      0.009218     -0.000082
      0.26790     -1.71253      5.21452        -0.008668      0.007554     -0.001856
      1.26748     -2.25590      3.81984        -0.009322      0.001158      0.000225
      1.84915     -2.52825      5.50058        -0.013140      0.000167      0.001612
     -5.03950     -1.76956      9.70602        -0.003828      0.005723     -0.000229
     -4.19662     -3.37604      7.78667         0.002426      0.003544      0.004009
     -3.33203     -0.85955      7.88059         0.000273      0.005781      0.003271
     -1.69619      0.07981      9.78813         0.005722      0.000370      0.000664
     -1.72375      1.33044      2.42872         0.005232      0.001611     -0.003037
     -1.67456      1.09581      7.34266         0.007704      0.000302      0.002530
     -1.07838      1.92341      4.89590        -0.000550     -0.002939     -0.001369
     -0.79024      3.53458      6.96766        -0.004100      0.001031     -0.003829
     -0.73894     -1.37292      7.75637        -0.001496     -0.003650     -0.000518
     -0.52232     -1.06066     11.93394         0.002268      0.000880      0.003610
     -4.69712      1.52984      9.83386         0.042086     -0.038790      0.046265
      0.78656     -3.48840      7.71494         0.006006      0.002145     -0.000703
      0.86152      5.54593      6.63227         0.004917     -0.007306     -0.006403
      0.77902      1.10464      3.14899         0.003478      0.002929      0.000033
      0.85355     -1.86054      9.83982        -0.002264      0.000272      0.001177
      0.89140      1.45923      6.62041         0.005843      0.008396     -0.005680
      1.53306     -4.92411      9.80825         0.006611      0.003148     -0.001847
      1.92058     -1.09445      7.57284        -0.002518      0.007363      0.003069
      1.98835     -0.55091      4.84697        -0.010644     -0.006119      0.000643
     -2.10415      1.02808     12.22331        -0.006903     -0.002377     -0.003011
     -5.83894     -1.32397      7.22234         0.003385      0.003945     -0.002371
     -1.70541      6.01294      7.13884         0.006745      0.001724      0.004418
      3.40282      1.22869      3.47844         0.000068      0.001872      0.013039
      3.72054      0.90596      6.58079         0.004437      0.000057     -0.004619
      4.56822      3.38590      6.99432         0.005589      0.000661      0.000746
     -4.59820     -1.83468      8.14202         0.001997      0.006837      0.002402
     -1.85336     -0.27134      8.19799         0.005449      0.000704      0.002510
     -1.85303     -0.32509     11.35942         0.002998     -0.003672     -0.000764
     -0.65399      5.03418      6.36556         0.002120      0.002457     -0.002440
     -0.61551      1.97955      6.46552         0.004595      0.002985     -0.003624
     -0.57229      1.98095      3.35506         0.005382      0.003337     -0.000406
      0.73253     -1.93616      8.22921         0.000619      0.003111      0.001701
      0.75982     -1.94244     11.44660         0.003600      0.002804      0.002614
      0.92206     -4.98875      8.31189         0.001256      0.002764      0.000165
      2.12510      0.27192      3.35934         0.002563      0.000252      0.007574
      4.96458      1.88253      6.45713         0.008327      0.002023     -0.004828
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24585505 eV

  ML energy  without entropy=     -320.24585505  ML energy(sigma->0) =     -320.24585505

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.53747091 E(eV): -.32024586E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      855  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61143   -14.24700   -12.50001     1.02654    -0.60452     0.28342
  in kB     -27.10484   -28.37046   -24.89163     2.04418    -1.20379     0.56439
  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.   -27.105     -28.370     -24.891       2.044      -1.204       0.565
  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)
 -----------------------------------------------------------------------------------
      2.14497      0.27558      6.56994         0.003626      0.005011     -0.003199
     -4.22128      2.39818      9.26109        -0.056305     -0.037196     -0.051179
      1.28783     -1.86128      4.83820        -0.035140      0.009225     -0.000075
      0.26747     -1.71214      5.21443        -0.008656      0.007550     -0.001844
      1.26701     -2.25585      3.81985        -0.009319      0.001165      0.000225
      1.84849     -2.52824      5.50066        -0.013121      0.000173      0.001606
     -5.03954     -1.76950      9.70601        -0.003808      0.005702     -0.000225
     -4.19660     -3.37601      7.78671         0.002418      0.003531      0.003989
     -3.33203     -0.85950      7.88062         0.000276      0.005754      0.003262
     -1.69614      0.07981      9.78813         0.005695      0.000379      0.000668
     -1.72370      1.33045      2.42869         0.005198      0.001611     -0.003022
     -1.67449      1.09581      7.34269         0.007679      0.000288      0.002504
     -1.07838      1.92338      4.89589        -0.000507     -0.002959     -0.001374
     -0.79028      3.53459      6.96763        -0.004077      0.001009     -0.003830
     -0.73895     -1.37295      7.75636        -0.001487     -0.003627     -0.000494
     -0.52230     -1.06066     11.93397         0.002262      0.000885      0.003589
     -4.69672      1.52946      9.83430         0.042013     -0.038414      0.045932
      0.78662     -3.48838      7.71494         0.005918      0.002120     -0.000684
      0.86156      5.54586      6.63221         0.004900     -0.007280     -0.006378
      0.77905      1.10467      3.14899         0.003474      0.002924     -0.000036
      0.85353     -1.86053      9.83983        -0.002226      0.000279      0.001175
      0.89146      1.45931      6.62036         0.005835      0.008356     -0.005633
      1.53312     -4.92408      9.80823         0.006585      0.003153     -0.001833
      1.92055     -1.09438      7.57287        -0.002506      0.007298      0.003037
      1.98825     -0.55097      4.84698        -0.010670     -0.006090      0.000642
     -2.10421      1.02806     12.22328        -0.006886     -0.002374     -0.002977
     -5.83890     -1.32393      7.22232         0.003370      0.003930     -0.002352
     -1.70535      6.01296      7.13888         0.006718      0.001682      0.004421
      3.40282      1.22871      3.47856         0.000068      0.001813      0.013037
      3.72059      0.90596      6.58074         0.004419      0.000042     -0.004617
      4.56827      3.38591      6.99433         0.005549      0.000662      0.000742
     -4.59819     -1.83464      8.14203         0.001992      0.006808      0.002398
     -1.85333     -0.27134      8.19800         0.005427      0.000708      0.002513
     -1.85301     -0.32511     11.35941         0.002980     -0.003650     -0.000750
     -0.65398      5.03419      6.36555         0.002121      0.002423     -0.002424
     -0.61549      1.97956      6.46550         0.004605      0.002943     -0.003619
     -0.57226      1.98097      3.35506         0.005374      0.003316     -0.000437
      0.73253     -1.93614      8.22921         0.000611      0.003082      0.001704
      0.75984     -1.94243     11.44661         0.003587      0.002800      0.002605
      0.92206     -4.98874      8.31189         0.001215      0.002729      0.000195
      2.12512      0.27193      3.35938         0.002522      0.000215      0.007546
      4.96463      1.88254      6.45710         0.008272      0.002022     -0.004808
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24605192 eV

  ML energy  without entropy=     -320.24605192  ML energy(sigma->0) =     -320.24605192

      MLFF:  cpu time      0.0099: real time      0.0234
     LOOP+:  cpu time      0.0099: real time      0.0234

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.53921928 E(eV): -.32024605E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      856  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61546   -14.25341   -12.50016     1.02311    -0.60370     0.28434
  in kB     -27.11286   -28.38322   -24.89193     2.03735    -1.20217     0.56621
  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.   -27.113     -28.383     -24.892       2.037      -1.202       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)
 -----------------------------------------------------------------------------------
      2.14499      0.27561      6.56992         0.003612      0.004958     -0.003189
     -4.22201      2.39771      9.26044        -0.055877     -0.037053     -0.050905
      1.28738     -1.86116      4.83820        -0.035109      0.009232     -0.000069
      0.26703     -1.71176      5.21433        -0.008644      0.007547     -0.001833
      1.26654     -2.25579      3.81986        -0.009316      0.001171      0.000224
      1.84782     -2.52823      5.50074        -0.013102      0.000178      0.001600
     -5.03958     -1.76945      9.70601        -0.003789      0.005681     -0.000220
     -4.19657     -3.37597      7.78675         0.002410      0.003518      0.003970
     -3.33203     -0.85944      7.88065         0.000279      0.005727      0.003253
     -1.69608      0.07982      9.78814         0.005668      0.000387      0.000673
     -1.72365      1.33047      2.42866         0.005163      0.001612     -0.003007
     -1.67442      1.09581      7.34271         0.007653      0.000275      0.002479
     -1.07839      1.92336      4.89587        -0.000463     -0.002980     -0.001379
     -0.79032      3.53460      6.96759        -0.004055      0.000987     -0.003830
     -0.73897     -1.37299      7.75636        -0.001479     -0.003604     -0.000470
     -0.52228     -1.06065     11.93401         0.002255      0.000890      0.003569
     -4.69632      1.52909      9.83475         0.041939     -0.038038      0.045599
      0.78668     -3.48836      7.71493         0.005830      0.002094     -0.000666
      0.86161      5.54579      6.63215         0.004883     -0.007254     -0.006352
      0.77909      1.10469      3.14899         0.003469      0.002919     -0.000105
      0.85351     -1.86053      9.83985        -0.002188      0.000286      0.001173
      0.89151      1.45939      6.62030         0.005827      0.008316     -0.005586
      1.53318     -4.92405      9.80821         0.006558      0.003159     -0.001819
      1.92053     -1.09430      7.57290        -0.002494      0.007234      0.003005
      1.98815     -0.55102      4.84699        -0.010697     -0.006060      0.000641
     -2.10428      1.02804     12.22326        -0.006868     -0.002371     -0.002944
     -5.83887     -1.32390      7.22229         0.003354      0.003914     -0.002332
     -1.70528      6.01298      7.13892         0.006691      0.001640      0.004423
      3.40282      1.22873      3.47869         0.000067      0.001755      0.013035
      3.72063      0.90596      6.58070         0.004401      0.000026     -0.004616
      4.56832      3.38592      6.99434         0.005510      0.000664      0.000739
     -4.59818     -1.83460      8.14205         0.001987      0.006779      0.002393
     -1.85330     -0.27133      8.19802         0.005404      0.000713      0.002516
     -1.85299     -0.32513     11.35941         0.002963     -0.003627     -0.000736
     -0.65397      5.03421      6.36554         0.002123      0.002388     -0.002408
     -0.61547      1.97958      6.46548         0.004616      0.002900     -0.003614
     -0.57223      1.98099      3.35506         0.005367      0.003296     -0.000468
      0.73254     -1.93612      8.22922         0.000604      0.003053      0.001707
      0.75986     -1.94241     11.44662         0.003575      0.002795      0.002596
      0.92207     -4.98872      8.31189         0.001174      0.002695      0.000225
      2.12513      0.27193      3.35942         0.002481      0.000179      0.007518
      4.96467      1.88255      6.45708         0.008217      0.002021     -0.004787
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24624752 eV

  ML energy  without entropy=     -320.24624752  ML energy(sigma->0) =     -320.24624752

      MLFF:  cpu time      0.0108: real time      0.0121
     LOOP+:  cpu time      0.0108: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.54096668 E(eV): -.32024625E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      857  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61948   -14.25980   -12.50031     1.01968    -0.60289     0.28525
  in kB     -27.12086   -28.39594   -24.89222     2.03051    -1.20055     0.56803
  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.   -27.121     -28.396     -24.892       2.031      -1.201       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)
 -----------------------------------------------------------------------------------
      2.14501      0.27564      6.56990         0.003598      0.004905     -0.003178
     -4.22273      2.39723      9.25978        -0.055449     -0.036909     -0.050630
      1.28694     -1.86104      4.83820        -0.035079      0.009240     -0.000064
      0.26659     -1.71138      5.21424        -0.008633      0.007543     -0.001821
      1.26607     -2.25573      3.81987        -0.009313      0.001178      0.000223
      1.84716     -2.52822      5.50082        -0.013083      0.000184      0.001593
     -5.03961     -1.76939      9.70601        -0.003769      0.005660     -0.000216
     -4.19655     -3.37594      7.78679         0.002402      0.003505      0.003951
     -3.33203     -0.85939      7.88068         0.000282      0.005700      0.003244
     -1.69603      0.07982      9.78814         0.005641      0.000396      0.000677
     -1.72360      1.33048      2.42863         0.005129      0.001613     -0.002991
     -1.67434      1.09582      7.34273         0.007627      0.000261      0.002453
     -1.07840      1.92333      4.89586        -0.000420     -0.003000     -0.001384
     -0.79036      3.53461      6.96755        -0.004032      0.000965     -0.003829
     -0.73898     -1.37302      7.75635        -0.001470     -0.003581     -0.000446
     -0.52226     -1.06064     11.93404         0.002249      0.000895      0.003548
     -4.69592      1.52872      9.83519         0.041861     -0.037665      0.045265
      0.78674     -3.48834      7.71492         0.005743      0.002068     -0.000648
      0.86166      5.54572      6.63209         0.004866     -0.007229     -0.006327
      0.77912      1.10472      3.14900         0.003465      0.002913     -0.000174
      0.85348     -1.86053      9.83986        -0.002151      0.000292      0.001171
      0.89157      1.45947      6.62025         0.005818      0.008276     -0.005538
      1.53325     -4.92402      9.80819         0.006532      0.003164     -0.001805
      1.92050     -1.09423      7.57292        -0.002481      0.007169      0.002973
      1.98805     -0.55108      4.84699        -0.010722     -0.006029      0.000640
     -2.10434      1.02801     12.22323        -0.006850     -0.002368     -0.002911
     -5.83884     -1.32386      7.22227         0.003339      0.003899     -0.002312
     -1.70522      6.01300      7.13896         0.006664      0.001598      0.004425
      3.40282      1.22875      3.47881         0.000067      0.001697      0.013032
      3.72067      0.90597      6.58066         0.004383      0.000011     -0.004614
      4.56838      3.38592      6.99434         0.005470      0.000665      0.000735
     -4.59817     -1.83457      8.14206         0.001982      0.006749      0.002389
     -1.85327     -0.27133      8.19803         0.005382      0.000717      0.002520
     -1.85298     -0.32515     11.35941         0.002945     -0.003605     -0.000721
     -0.65396      5.03422      6.36552         0.002125      0.002354     -0.002392
     -0.61544      1.97960      6.46546         0.004626      0.002858     -0.003609
     -0.57220      1.98101      3.35505         0.005359      0.003275     -0.000499
      0.73254     -1.93611      8.22923         0.000596      0.003024      0.001710
      0.75987     -1.94240     11.44664         0.003563      0.002790      0.002587
      0.92208     -4.98871      8.31189         0.001134      0.002661      0.000254
      2.12515      0.27193      3.35946         0.002441      0.000143      0.007489
      4.96472      1.88256      6.45705         0.008163      0.002019     -0.004767
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24644186 eV

  ML energy  without entropy=     -320.24644186  ML energy(sigma->0) =     -320.24644186

      MLFF:  cpu time      0.0099: real time      0.0191
     LOOP+:  cpu time      0.0099: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.54271312 E(eV): -.32024644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      858  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62349   -14.26616   -12.50044     1.01624    -0.60208     0.28617
  in kB     -27.12884   -28.40861   -24.89249     2.02366    -1.19894     0.56985
  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.   -27.129     -28.409     -24.892       2.024      -1.199       0.570
  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)
 -----------------------------------------------------------------------------------
      2.14503      0.27567      6.56988         0.003584      0.004853     -0.003167
     -4.22345      2.39676      9.25913        -0.055021     -0.036763     -0.050355
      1.28649     -1.86093      4.83820        -0.035048      0.009248     -0.000059
      0.26615     -1.71099      5.21415        -0.008621      0.007540     -0.001808
      1.26559     -2.25567      3.81988        -0.009310      0.001185      0.000223
      1.84649     -2.52822      5.50090        -0.013064      0.000190      0.001587
     -5.03965     -1.76934      9.70601        -0.003750      0.005639     -0.000211
     -4.19653     -3.37591      7.78683         0.002394      0.003491      0.003931
     -3.33202     -0.85933      7.88071         0.000285      0.005672      0.003235
     -1.69597      0.07982      9.78815         0.005615      0.000404      0.000681
     -1.72355      1.33050      2.42860         0.005094      0.001613     -0.002976
     -1.67427      1.09582      7.34276         0.007601      0.000248      0.002428
     -1.07840      1.92330      4.89585        -0.000376     -0.003020     -0.001389
     -0.79040      3.53462      6.96752        -0.004010      0.000944     -0.003829
     -0.73900     -1.37306      7.75635        -0.001461     -0.003559     -0.000422
     -0.52223     -1.06063     11.93408         0.002242      0.000899      0.003528
     -4.69552      1.52835      9.83563         0.041781     -0.037293      0.044929
      0.78679     -3.48832      7.71492         0.005655      0.002043     -0.000630
      0.86170      5.54565      6.63203         0.004849     -0.007203     -0.006302
      0.77915      1.10475      3.14900         0.003461      0.002908     -0.000243
      0.85346     -1.86053      9.83987        -0.002113      0.000299      0.001168
      0.89163      1.45955      6.62019         0.005810      0.008235     -0.005491
      1.53331     -4.92399      9.80817         0.006506      0.003169     -0.001791
      1.92048     -1.09416      7.57295        -0.002469      0.007105      0.002941
      1.98795     -0.55114      4.84700        -0.010746     -0.005998      0.000639
     -2.10441      1.02799     12.22320        -0.006832     -0.002365     -0.002878
     -5.83881     -1.32382      7.22225         0.003324      0.003883     -0.002292
     -1.70515      6.01301      7.13900         0.006637      0.001556      0.004427
      3.40282      1.22877      3.47893         0.000067      0.001639      0.013028
      3.72071      0.90597      6.58061         0.004365     -0.000004     -0.004611
      4.56843      3.38593      6.99435         0.005431      0.000666      0.000731
     -4.59816     -1.83453      8.14207         0.001977      0.006720      0.002384
     -1.85324     -0.27132      8.19804         0.005360      0.000722      0.002523
     -1.85296     -0.32517     11.35940         0.002928     -0.003583     -0.000707
     -0.65395      5.03423      6.36551         0.002126      0.002319     -0.002376
     -0.61542      1.97961      6.46545         0.004636      0.002815     -0.003604
     -0.57217      1.98102      3.35505         0.005351      0.003255     -0.000530
      0.73254     -1.93609      8.22924         0.000589      0.002994      0.001712
      0.75989     -1.94238     11.44665         0.003551      0.002784      0.002578
      0.92208     -4.98869      8.31190         0.001093      0.002627      0.000283
      2.12516      0.27193      3.35950         0.002401      0.000107      0.007461
      4.96476      1.88257      6.45702         0.008109      0.002018     -0.004746
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24663493 eV

  ML energy  without entropy=     -320.24663493  ML energy(sigma->0) =     -320.24663493

      MLFF:  cpu time      0.0101: real time      0.0137
     LOOP+:  cpu time      0.0101: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.54445860 E(eV): -.32024663E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      859  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62749   -14.27250   -12.50057     1.01280    -0.60127     0.28708
  in kB     -27.13680   -28.42124   -24.89275     2.01682    -1.19732     0.57167
  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.   -27.137     -28.421     -24.893       2.017      -1.197       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)
 -----------------------------------------------------------------------------------
      2.14505      0.27570      6.56987         0.003571      0.004801     -0.003155
     -4.22417      2.39628      9.25848        -0.054593     -0.036615     -0.050079
      1.28604     -1.86081      4.83820        -0.035017      0.009257     -0.000054
      0.26570     -1.71061      5.21405        -0.008609      0.007537     -0.001796
      1.26512     -2.25561      3.81989        -0.009307      0.001192      0.000223
      1.84582     -2.52821      5.50099        -0.013045      0.000196      0.001580
     -5.03969     -1.76928      9.70600        -0.003731      0.005617     -0.000206
     -4.19650     -3.37587      7.78687         0.002386      0.003478      0.003912
     -3.33202     -0.85928      7.88074         0.000288      0.005645      0.003226
     -1.69592      0.07983      9.78816         0.005588      0.000412      0.000686
     -1.72350      1.33051      2.42857         0.005060      0.001613     -0.002960
     -1.67420      1.09582      7.34278         0.007575      0.000234      0.002402
     -1.07841      1.92327      4.89584        -0.000333     -0.003040     -0.001394
     -0.79044      3.53463      6.96748        -0.003987      0.000922     -0.003828
     -0.73901     -1.37309      7.75634        -0.001452     -0.003537     -0.000399
     -0.52221     -1.06062     11.93411         0.002236      0.000904      0.003508
     -4.69512      1.52798      9.83607         0.041698     -0.036923      0.044593
      0.78685     -3.48830      7.71491         0.005568      0.002017     -0.000613
      0.86175      5.54558      6.63196         0.004832     -0.007177     -0.006277
      0.77919      1.10478      3.14900         0.003456      0.002902     -0.000312
      0.85344     -1.86052      9.83988        -0.002076      0.000306      0.001166
      0.89168      1.45963      6.62014         0.005801      0.008195     -0.005443
      1.53337     -4.92396      9.80816         0.006479      0.003173     -0.001777
      1.92046     -1.09409      7.57298        -0.002457      0.007040      0.002909
      1.98785     -0.55120      4.84700        -0.010770     -0.005967      0.000638
     -2.10447      1.02797     12.22317        -0.006814     -0.002363     -0.002845
     -5.83877     -1.32378      7.22223         0.003308      0.003866     -0.002273
     -1.70509      6.01303      7.13905         0.006610      0.001515      0.004429
      3.40282      1.22878      3.47906         0.000068      0.001582      0.013024
      3.72075      0.90597      6.58057         0.004347     -0.000020     -0.004609
      4.56848      3.38593      6.99436         0.005391      0.000666      0.000727
     -4.59815     -1.83449      8.14209         0.001972      0.006690      0.002380
     -1.85321     -0.27132      8.19806         0.005338      0.000726      0.002526
     -1.85295     -0.32519     11.35940         0.002910     -0.003560     -0.000693
     -0.65394      5.03425      6.36550         0.002128      0.002285     -0.002360
     -0.61539      1.97963      6.46543         0.004646      0.002772     -0.003599
     -0.57214      1.98104      3.35505         0.005344      0.003234     -0.000560
      0.73255     -1.93607      8.22925         0.000582      0.002965      0.001715
      0.75991     -1.94237     11.44667         0.003538      0.002779      0.002569
      0.92209     -4.98868      8.31190         0.001054      0.002593      0.000312
      2.12517      0.27193      3.35955         0.002361      0.000072      0.007431
      4.96481      1.88258      6.45700         0.008054      0.002016     -0.004725
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24682674 eV

  ML energy  without entropy=     -320.24682674  ML energy(sigma->0) =     -320.24682674

      MLFF:  cpu time      0.0106: real time      0.0126
     LOOP+:  cpu time      0.0106: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.54620311 E(eV): -.32024683E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      860  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63147   -14.27882   -12.50070     1.00936    -0.60046     0.28799
  in kB     -27.14474   -28.43381   -24.89300     2.00996    -1.19571     0.57348
  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.   -27.144     -28.434     -24.893       2.010      -1.196       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)
 -----------------------------------------------------------------------------------
      2.14507      0.27572      6.56985         0.003557      0.004749     -0.003143
     -4.22488      2.39581      9.25783        -0.054166     -0.036466     -0.049802
      1.28560     -1.86069      4.83820        -0.034986      0.009266     -0.000050
      0.26526     -1.71022      5.21396        -0.008597      0.007535     -0.001784
      1.26464     -2.25555      3.81990        -0.009304      0.001199      0.000223
      1.84515     -2.52820      5.50107        -0.013026      0.000201      0.001573
     -5.03972     -1.76923      9.70600        -0.003711      0.005595     -0.000202
     -4.19648     -3.37584      7.78690         0.002378      0.003465      0.003893
     -3.33202     -0.85922      7.88078         0.000291      0.005618      0.003218
     -1.69587      0.07983      9.78816         0.005562      0.000421      0.000690
     -1.72345      1.33053      2.42854         0.005026      0.001613     -0.002944
     -1.67412      1.09582      7.34281         0.007549      0.000220      0.002377
     -1.07841      1.92324      4.89582        -0.000289     -0.003059     -0.001398
     -0.79048      3.53463      6.96744        -0.003964      0.000900     -0.003828
     -0.73902     -1.37313      7.75634        -0.001443     -0.003515     -0.000375
     -0.52219     -1.06061     11.93414         0.002230      0.000908      0.003487
     -4.69472      1.52762      9.83651         0.041613     -0.036554      0.044256
      0.78691     -3.48828      7.71490         0.005482      0.001991     -0.000595
      0.86180      5.54551      6.63190         0.004815     -0.007151     -0.006252
      0.77922      1.10480      3.14899         0.003452      0.002896     -0.000380
      0.85342     -1.86052      9.83989        -0.002039      0.000312      0.001164
      0.89174      1.45971      6.62009         0.005792      0.008154     -0.005395
      1.53343     -4.92393      9.80814         0.006453      0.003178     -0.001763
      1.92043     -1.09402      7.57301        -0.002444      0.006975      0.002877
      1.98774     -0.55126      4.84701        -0.010793     -0.005934      0.000638
     -2.10454      1.02795     12.22314        -0.006796     -0.002360     -0.002812
     -5.83874     -1.32375      7.22220         0.003293      0.003850     -0.002253
     -1.70502      6.01304      7.13909         0.006583      0.001473      0.004431
      3.40282      1.22880      3.47918         0.000068      0.001525      0.013020
      3.72080      0.90597      6.58052         0.004329     -0.000035     -0.004606
      4.56854      3.38594      6.99437         0.005351      0.000667      0.000723
     -4.59814     -1.83446      8.14210         0.001967      0.006660      0.002375
     -1.85318     -0.27132      8.19807         0.005315      0.000731      0.002530
     -1.85293     -0.32521     11.35939         0.002893     -0.003539     -0.000679
     -0.65392      5.03426      6.36548         0.002129      0.002250     -0.002344
     -0.61537      1.97964      6.46541         0.004656      0.002730     -0.003593
     -0.57211      1.98106      3.35505         0.005336      0.003213     -0.000591
      0.73255     -1.93606      8.22926         0.000575      0.002935      0.001718
      0.75993     -1.94235     11.44668         0.003526      0.002773      0.002560
      0.92210     -4.98866      8.31190         0.001015      0.002558      0.000341
      2.12519      0.27193      3.35959         0.002322      0.000038      0.007402
      4.96485      1.88259      6.45697         0.008000      0.002014     -0.004704
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24701728 eV

  ML energy  without entropy=     -320.24701728  ML energy(sigma->0) =     -320.24701728

      MLFF:  cpu time      0.0099: real time      0.0182
     LOOP+:  cpu time      0.0099: real time      0.0182

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.54794667 E(eV): -.32024702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      861  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63545   -14.28511   -12.50081     1.00591    -0.59965     0.28890
  in kB     -27.15266   -28.44635   -24.89322     2.00311    -1.19411     0.57529
  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.   -27.152     -28.446     -24.893       2.003      -1.194       0.575
  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)
 -----------------------------------------------------------------------------------
      2.14509      0.27575      6.56983         0.003544      0.004697     -0.003131
     -4.22559      2.39534      9.25718        -0.053738     -0.036316     -0.049524
      1.28515     -1.86057      4.83820        -0.034954      0.009276     -0.000046
      0.26482     -1.70984      5.21386        -0.008584      0.007532     -0.001771
      1.26416     -2.25549      3.81992        -0.009301      0.001207      0.000223
      1.84448     -2.52819      5.50115        -0.013006      0.000207      0.001565
     -5.03976     -1.76918      9.70600        -0.003692      0.005573     -0.000197
     -4.19646     -3.37581      7.78694         0.002370      0.003451      0.003873
     -3.33201     -0.85917      7.88081         0.000294      0.005591      0.003210
     -1.69581      0.07983      9.78817         0.005536      0.000429      0.000694
     -1.72340      1.33054      2.42851         0.004991      0.001613     -0.002929
     -1.67405      1.09583      7.34283         0.007523      0.000206      0.002351
     -1.07841      1.92322      4.89581        -0.000246     -0.003079     -0.001403
     -0.79052      3.53464      6.96741        -0.003941      0.000878     -0.003827
     -0.73904     -1.37316      7.75633        -0.001434     -0.003493     -0.000352
     -0.52217     -1.06061     11.93418         0.002223      0.000912      0.003467
     -4.69431      1.52725      9.83694         0.041525     -0.036188      0.043919
      0.78696     -3.48826      7.71490         0.005395      0.001965     -0.000578
      0.86184      5.54544      6.63184         0.004798     -0.007126     -0.006226
      0.77925      1.10483      3.14899         0.003447      0.002891     -0.000449
      0.85340     -1.86052      9.83990        -0.002002      0.000318      0.001161
      0.89179      1.45979      6.62003         0.005783      0.008114     -0.005347
      1.53350     -4.92390      9.80812         0.006427      0.003182     -0.001749
      1.92041     -1.09396      7.57304        -0.002432      0.006911      0.002846
      1.98764     -0.55132      4.84702        -0.010815     -0.005901      0.000638
     -2.10461      1.02792     12.22311        -0.006777     -0.002357     -0.002780
     -5.83871     -1.32371      7.22218         0.003277      0.003833     -0.002234
     -1.70496      6.01306      7.13913         0.006556      0.001432      0.004432
      3.40282      1.22882      3.47931         0.000068      0.001468      0.013014
      3.72084      0.90597      6.58048         0.004311     -0.000050     -0.004603
      4.56859      3.38595      6.99437         0.005312      0.000667      0.000720
     -4.59812     -1.83442      8.14211         0.001962      0.006630      0.002371
     -1.85315     -0.27131      8.19808         0.005293      0.000735      0.002533
     -1.85291     -0.32523     11.35939         0.002876     -0.003517     -0.000666
     -0.65391      5.03427      6.36547         0.002130      0.002216     -0.002328
     -0.61534      1.97966      6.46539         0.004666      0.002687     -0.003587
     -0.57208      1.98108      3.35504         0.005329      0.003193     -0.000621
      0.73255     -1.93604      8.22927         0.000567      0.002905      0.001720
      0.75995     -1.94234     11.44669         0.003513      0.002766      0.002550
      0.92210     -4.98865      8.31190         0.000976      0.002524      0.000370
      2.12520      0.27193      3.35963         0.002283      0.000004      0.007373
      4.96490      1.88260      6.45695         0.007946      0.002012     -0.004683
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24720655 eV

  ML energy  without entropy=     -320.24720655  ML energy(sigma->0) =     -320.24720655

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.54968926 E(eV): -.32024721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      862  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63941   -14.29138   -12.50092     1.00247    -0.59885     0.28981
  in kB     -27.16055   -28.45883   -24.89343     1.99625    -1.19250     0.57710
  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.   -27.160     -28.459     -24.893       1.996      -1.192       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)
 -----------------------------------------------------------------------------------
      2.14512      0.27578      6.56981         0.003531      0.004645     -0.003118
     -4.22630      2.39486      9.25653        -0.053311     -0.036163     -0.049246
      1.28469     -1.86045      4.83819        -0.034922      0.009286     -0.000041
      0.26437     -1.70945      5.21377        -0.008572      0.007530     -0.001759
      1.26368     -2.25543      3.81993        -0.009298      0.001214      0.000223
      1.84380     -2.52818      5.50123        -0.012987      0.000213      0.001558
     -5.03980     -1.76912      9.70600        -0.003673      0.005551     -0.000193
     -4.19643     -3.37577      7.78698         0.002362      0.003438      0.003854
     -3.33201     -0.85911      7.88084         0.000296      0.005564      0.003201
     -1.69576      0.07984      9.78818         0.005511      0.000436      0.000698
     -1.72335      1.33056      2.42848         0.004957      0.001613     -0.002913
     -1.67398      1.09583      7.34285         0.007496      0.000192      0.002326
     -1.07842      1.92319      4.89580        -0.000202     -0.003098     -0.001407
     -0.79056      3.53465      6.96737        -0.003918      0.000856     -0.003826
     -0.73905     -1.37320      7.75633        -0.001426     -0.003472     -0.000329
     -0.52215     -1.06060     11.93421         0.002216      0.000915      0.003447
     -4.69391      1.52689      9.83738         0.041435     -0.035823      0.043580
      0.78702     -3.48824      7.71489         0.005309      0.001940     -0.000561
      0.86189      5.54537      6.63178         0.004781     -0.007100     -0.006201
      0.77929      1.10486      3.14899         0.003443      0.002885     -0.000517
      0.85338     -1.86051      9.83991        -0.001966      0.000325      0.001159
      0.89185      1.45986      6.61998         0.005774      0.008073     -0.005298
      1.53356     -4.92387      9.80810         0.006400      0.003186     -0.001735
      1.92038     -1.09389      7.57307        -0.002419      0.006846      0.002814
      1.98754     -0.55137      4.84702        -0.010836     -0.005868      0.000637
     -2.10467      1.02790     12.22309        -0.006758     -0.002354     -0.002747
     -5.83868     -1.32367      7.22216         0.003262      0.003816     -0.002214
     -1.70490      6.01307      7.13917         0.006529      0.001392      0.004434
      3.40282      1.22883      3.47944         0.000069      0.001412      0.013008
      3.72088      0.90597      6.58043         0.004293     -0.000066     -0.004600
      4.56864      3.38595      6.99438         0.005272      0.000668      0.000716
     -4.59811     -1.83438      8.14212         0.001956      0.006600      0.002367
     -1.85312     -0.27131      8.19810         0.005271      0.000739      0.002536
     -1.85290     -0.32525     11.35939         0.002859     -0.003495     -0.000652
     -0.65390      5.03428      6.36546         0.002132      0.002181     -0.002312
     -0.61531      1.97967      6.46537         0.004676      0.002645     -0.003581
     -0.57205      1.98110      3.35504         0.005321      0.003172     -0.000651
      0.73256     -1.93602      8.22928         0.000560      0.002875      0.001722
      0.75997     -1.94232     11.44671         0.003501      0.002760      0.002541
      0.92211     -4.98864      8.31190         0.000937      0.002490      0.000398
      2.12521      0.27193      3.35967         0.002244     -0.000029      0.007343
      4.96494      1.88261      6.45692         0.007892      0.002010     -0.004662
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24739457 eV

  ML energy  without entropy=     -320.24739457  ML energy(sigma->0) =     -320.24739457

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.55143088 E(eV): -.32024739E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      863  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64336   -14.29762   -12.50101     0.99902    -0.59804     0.29071
  in kB     -27.16842   -28.47126   -24.89363     1.98938    -1.19090     0.57890
  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.   -27.168     -28.471     -24.893       1.989      -1.191       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)
 -----------------------------------------------------------------------------------
      2.14514      0.27581      6.56979         0.003517      0.004593     -0.003106
     -4.22701      2.39439      9.25588        -0.052883     -0.036010     -0.048968
      1.28424     -1.86033      4.83819        -0.034890      0.009298     -0.000036
      0.26393     -1.70906      5.21368        -0.008559      0.007527     -0.001746
      1.26320     -2.25537      3.81994        -0.009295      0.001222      0.000223
      1.84313     -2.52817      5.50131        -0.012967      0.000219      0.001550
     -5.03983     -1.76907      9.70600        -0.003653      0.005529     -0.000188
     -4.19641     -3.37574      7.78702         0.002354      0.003424      0.003834
     -3.33201     -0.85906      7.88087         0.000299      0.005537      0.003193
     -1.69570      0.07984      9.78818         0.005485      0.000444      0.000702
     -1.72331      1.33058      2.42845         0.004923      0.001613     -0.002897
     -1.67390      1.09583      7.34288         0.007470      0.000178      0.002300
     -1.07842      1.92316      4.89578        -0.000158     -0.003117     -0.001411
     -0.79060      3.53466      6.96733        -0.003895      0.000834     -0.003824
     -0.73907     -1.37323      7.75632        -0.001417     -0.003450     -0.000305
     -0.52213     -1.06059     11.93425         0.002210      0.000919      0.003427
     -4.69351      1.52653      9.83781         0.041342     -0.035460      0.043241
      0.78707     -3.48822      7.71489         0.005224      0.001914     -0.000543
      0.86194      5.54530      6.63172         0.004764     -0.007073     -0.006176
      0.77932      1.10489      3.14899         0.003438      0.002879     -0.000584
      0.85336     -1.86051      9.83992        -0.001929      0.000331      0.001157
      0.89191      1.45994      6.61993         0.005765      0.008032     -0.005250
      1.53362     -4.92384      9.80809         0.006374      0.003190     -0.001721
      1.92036     -1.09382      7.57310        -0.002407      0.006782      0.002782
      1.98743     -0.55143      4.84703        -0.010857     -0.005833      0.000637
     -2.10474      1.02788     12.22306        -0.006739     -0.002351     -0.002714
     -5.83865     -1.32363      7.22214         0.003247      0.003799     -0.002195
     -1.70483      6.01309      7.13922         0.006502      0.001351      0.004435
      3.40282      1.22885      3.47956         0.000069      0.001356      0.013002
      3.72092      0.90597      6.58039         0.004276     -0.000081     -0.004597
      4.56869      3.38596      6.99439         0.005233      0.000668      0.000712
     -4.59810     -1.83434      8.14214         0.001951      0.006570      0.002363
     -1.85309     -0.27131      8.19811         0.005249      0.000743      0.002540
     -1.85288     -0.32527     11.35938         0.002842     -0.003474     -0.000638
     -0.65389      5.03430      6.36544         0.002133      0.002146     -0.002296
     -0.61529      1.97969      6.46535         0.004685      0.002602     -0.003574
     -0.57203      1.98111      3.35504         0.005313      0.003152     -0.000681
      0.73256     -1.93601      8.22929         0.000553      0.002845      0.001724
      0.75999     -1.94231     11.44672         0.003488      0.002753      0.002532
      0.92212     -4.98862      8.31190         0.000899      0.002456      0.000426
      2.12523      0.27193      3.35971         0.002206     -0.000062      0.007313
      4.96499      1.88263      6.45689         0.007839      0.002008     -0.004641
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24758132 eV

  ML energy  without entropy=     -320.24758132  ML energy(sigma->0) =     -320.24758132

      MLFF:  cpu time      0.0111: real time      0.0121
     LOOP+:  cpu time      0.0111: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.55317155 E(eV): -.32024758E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      864  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64730   -14.30384   -12.50110     0.99557    -0.59724     0.29162
  in kB     -27.17627   -28.48365   -24.89381     1.98252    -1.18930     0.58070
  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.   -27.176     -28.484     -24.894       1.983      -1.189       0.581
  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)
 -----------------------------------------------------------------------------------
      2.14516      0.27583      6.56978         0.003504      0.004542     -0.003092
     -4.22771      2.39392      9.25524        -0.052456     -0.035855     -0.048689
      1.28379     -1.86021      4.83819        -0.034857      0.009309     -0.000031
      0.26348     -1.70867      5.21359        -0.008546      0.007525     -0.001734
      1.26272     -2.25531      3.81995        -0.009292      0.001229      0.000222
      1.84245     -2.52816      5.50140        -0.012948      0.000226      0.001543
     -5.03987     -1.76901      9.70599        -0.003634      0.005506     -0.000183
     -4.19639     -3.37570      7.78706         0.002346      0.003411      0.003814
     -3.33201     -0.85900      7.88090         0.000302      0.005509      0.003185
     -1.69565      0.07985      9.78819         0.005459      0.000452      0.000707
     -1.72326      1.33059      2.42843         0.004889      0.001613     -0.002880
     -1.67383      1.09583      7.34290         0.007444      0.000164      0.002275
     -1.07842      1.92313      4.89577        -0.000115     -0.003136     -0.001416
     -0.79063      3.53467      6.96729        -0.003872      0.000812     -0.003823
     -0.73908     -1.37327      7.75632        -0.001408     -0.003429     -0.000282
     -0.52210     -1.06058     11.93428         0.002203      0.000922      0.003407
     -4.69310      1.52618      9.83824         0.041247     -0.035099      0.042902
      0.78712     -3.48820      7.71488         0.005139      0.001888     -0.000527
      0.86199      5.54523      6.63166         0.004746     -0.007047     -0.006151
      0.77935      1.10492      3.14898         0.003433      0.002873     -0.000652
      0.85334     -1.86051      9.83994        -0.001893      0.000336      0.001154
      0.89196      1.46002      6.61987         0.005756      0.007991     -0.005201
      1.53369     -4.92381      9.80807         0.006347      0.003193     -0.001707
      1.92034     -1.09375      7.57313        -0.002394      0.006717      0.002751
      1.98733     -0.55149      4.84703        -0.010876     -0.005799      0.000637
     -2.10480      1.02785     12.22303        -0.006720     -0.002348     -0.002682
     -5.83861     -1.32360      7.22212         0.003231      0.003782     -0.002176
     -1.70477      6.01310      7.13926         0.006475      0.001311      0.004436
      3.40282      1.22886      3.47969         0.000070      0.001301      0.012994
      3.72097      0.90597      6.58034         0.004258     -0.000096     -0.004593
      4.56875      3.38597      6.99439         0.005193      0.000668      0.000708
     -4.59809     -1.83431      8.14215         0.001946      0.006540      0.002359
     -1.85306     -0.27130      8.19813         0.005226      0.000747      0.002543
     -1.85287     -0.32529     11.35938         0.002825     -0.003452     -0.000624
     -0.65388      5.03431      6.36543         0.002134      0.002112     -0.002280
     -0.61526      1.97971      6.46533         0.004695      0.002560     -0.003568
     -0.57200      1.98113      3.35504         0.005306      0.003131     -0.000711
      0.73256     -1.93599      8.22930         0.000546      0.002814      0.001726
      0.76001     -1.94229     11.44674         0.003475      0.002746      0.002522
      0.92212     -4.98861      8.31190         0.000862      0.002422      0.000454
      2.12524      0.27193      3.35975         0.002168     -0.000095      0.007282
      4.96503      1.88264      6.45687         0.007785      0.002005     -0.004619
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24776681 eV

  ML energy  without entropy=     -320.24776681  ML energy(sigma->0) =     -320.24776681

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.55491125 E(eV): -.32024777E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      865  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65123   -14.31004   -12.50119     0.99213    -0.59643     0.29252
  in kB     -27.18409   -28.49599   -24.89397     1.97565    -1.18770     0.58250
  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.   -27.184     -28.496     -24.894       1.976      -1.188       0.583
  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)
 -----------------------------------------------------------------------------------
      2.14518      0.27586      6.56976         0.003491      0.004490     -0.003079
     -4.22841      2.39345      9.25459        -0.052029     -0.035698     -0.048409
      1.28333     -1.86009      4.83819        -0.034824      0.009322     -0.000027
      0.26304     -1.70827      5.21349        -0.008533      0.007523     -0.001721
      1.26223     -2.25524      3.81996        -0.009288      0.001238      0.000222
      1.84177     -2.52815      5.50148        -0.012928      0.000232      0.001535
     -5.03990     -1.76896      9.70599        -0.003615      0.005484     -0.000178
     -4.19636     -3.37567      7.78709         0.002338      0.003397      0.003795
     -3.33200     -0.85895      7.88093         0.000304      0.005482      0.003178
     -1.69559      0.07985      9.78820         0.005434      0.000459      0.000711
     -1.72321      1.33061      2.42840         0.004855      0.001613     -0.002864
     -1.67376      1.09584      7.34292         0.007417      0.000150      0.002249
     -1.07843      1.92310      4.89575        -0.000072     -0.003155     -0.001420
     -0.79067      3.53468      6.96726        -0.003849      0.000791     -0.003821
     -0.73910     -1.37330      7.75632        -0.001400     -0.003408     -0.000260
     -0.52208     -1.06057     11.93431         0.002197      0.000925      0.003387
     -4.69270      1.52582      9.83867         0.041149     -0.034740      0.042561
      0.78718     -3.48818      7.71487         0.005054      0.001862     -0.000510
      0.86203      5.54516      6.63160         0.004729     -0.007021     -0.006125
      0.77939      1.10495      3.14898         0.003428      0.002867     -0.000719
      0.85332     -1.86051      9.83995        -0.001857      0.000342      0.001152
      0.89202      1.46010      6.61982         0.005747      0.007950     -0.005153
      1.53375     -4.92378      9.80805         0.006320      0.003197     -0.001693
      1.92031     -1.09368      7.57315        -0.002381      0.006652      0.002719
      1.98722     -0.55155      4.84704        -0.010895     -0.005764      0.000637
     -2.10487      1.02783     12.22300        -0.006700     -0.002346     -0.002650
     -5.83858     -1.32356      7.22209         0.003216      0.003764     -0.002157
     -1.70470      6.01312      7.13930         0.006449      0.001271      0.004437
      3.40282      1.22888      3.47982         0.000071      0.001246      0.012987
      3.72101      0.90597      6.58030         0.004240     -0.000112     -0.004589
      4.56880      3.38597      6.99440         0.005154      0.000668      0.000705
     -4.59808     -1.83427      8.14216         0.001940      0.006510      0.002354
     -1.85303     -0.27130      8.19814         0.005204      0.000750      0.002546
     -1.85285     -0.32531     11.35937         0.002809     -0.003431     -0.000611
     -0.65387      5.03432      6.36542         0.002135      0.002077     -0.002264
     -0.61524      1.97972      6.46531         0.004704      0.002517     -0.003561
     -0.57197      1.98115      3.35503         0.005298      0.003111     -0.000740
      0.73257     -1.93597      8.22931         0.000539      0.002784      0.001728
      0.76003     -1.94228     11.44675         0.003463      0.002738      0.002513
      0.92213     -4.98859      8.31191         0.000825      0.002389      0.000482
      2.12525      0.27193      3.35979         0.002131     -0.000127      0.007252
      4.96508      1.88265      6.45684         0.007731      0.002002     -0.004598
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24795105 eV

  ML energy  without entropy=     -320.24795105  ML energy(sigma->0) =     -320.24795105

      MLFF:  cpu time      0.0099: real time      0.0186
     LOOP+:  cpu time      0.0099: real time      0.0186

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.55664999 E(eV): -.32024795E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      866  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65515   -14.31621   -12.50126     0.98867    -0.59563     0.29342
  in kB     -27.19189   -28.50827   -24.89412     1.96878    -1.18610     0.58429
  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.   -27.192     -28.508     -24.894       1.969      -1.186       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)
 -----------------------------------------------------------------------------------
      2.14520      0.27589      6.56974         0.003479      0.004439     -0.003065
     -4.22911      2.39297      9.25395        -0.051603     -0.035541     -0.048129
      1.28288     -1.85997      4.83819        -0.034790      0.009335     -0.000023
      0.26259     -1.70788      5.21340        -0.008520      0.007522     -0.001708
      1.26175     -2.25518      3.81997        -0.009285      0.001246      0.000222
      1.84110     -2.52814      5.50156        -0.012908      0.000238      0.001528
     -5.03994     -1.76890      9.70599        -0.003596      0.005461     -0.000174
     -4.19634     -3.37564      7.78713         0.002330      0.003384      0.003775
     -3.33200     -0.85889      7.88096         0.000306      0.005455      0.003170
     -1.69554      0.07985      9.78820         0.005409      0.000467      0.000715
     -1.72316      1.33062      2.42837         0.004821      0.001612     -0.002848
     -1.67368      1.09584      7.34295         0.007390      0.000136      0.002224
     -1.07843      1.92307      4.89574        -0.000028     -0.003174     -0.001424
     -0.79071      3.53469      6.96722        -0.003825      0.000769     -0.003819
     -0.73911     -1.37333      7.75631        -0.001391     -0.003387     -0.000237
     -0.52206     -1.06056     11.93435         0.002190      0.000928      0.003367
     -4.69229      1.52547      9.83910         0.041049     -0.034383      0.042221
      0.78723     -3.48816      7.71487         0.004969      0.001836     -0.000493
      0.86208      5.54509      6.63154         0.004711     -0.006995     -0.006100
      0.77942      1.10497      3.14897         0.003424      0.002861     -0.000786
      0.85330     -1.86050      9.83996        -0.001821      0.000348      0.001149
      0.89208      1.46018      6.61977         0.005737      0.007909     -0.005104
      1.53381     -4.92375      9.80804         0.006294      0.003200     -0.001679
      1.92029     -1.09362      7.57318        -0.002368      0.006588      0.002688
      1.98712     -0.55160      4.84705        -0.010914     -0.005728      0.000637
     -2.10494      1.02781     12.22298        -0.006681     -0.002343     -0.002617
     -5.83855     -1.32352      7.22207         0.003201      0.003746     -0.002138
     -1.70464      6.01313      7.13935         0.006422      0.001231      0.004438
      3.40282      1.22889      3.47994         0.000072      0.001191      0.012978
      3.72105      0.90597      6.58025         0.004223     -0.000127     -0.004585
      4.56885      3.38598      6.99441         0.005114      0.000668      0.000701
     -4.59807     -1.83423      8.14218         0.001935      0.006479      0.002350
     -1.85300     -0.27129      8.19815         0.005182      0.000754      0.002549
     -1.85283     -0.32533     11.35937         0.002792     -0.003410     -0.000597
     -0.65385      5.03433      6.36541         0.002137      0.002042     -0.002248
     -0.61521      1.97973      6.46529         0.004713      0.002475     -0.003554
     -0.57194      1.98117      3.35503         0.005290      0.003090     -0.000769
      0.73257     -1.93596      8.22932         0.000532      0.002753      0.001730
      0.76005     -1.94226     11.44677         0.003450      0.002731      0.002503
      0.92213     -4.98858      8.31191         0.000788      0.002355      0.000509
      2.12526      0.27193      3.35983         0.002094     -0.000158      0.007221
      4.96512      1.88266      6.45681         0.007678      0.001999     -0.004576
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24813403 eV

  ML energy  without entropy=     -320.24813403  ML energy(sigma->0) =     -320.24813403

      MLFF:  cpu time      0.0099: real time      0.0146
     LOOP+:  cpu time      0.0099: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.55838777 E(eV): -.32024813E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      867  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65906   -14.32235   -12.50133     0.98522    -0.59483     0.29432
  in kB     -27.19967   -28.52051   -24.89425     1.96190    -1.18451     0.58608
  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.   -27.199     -28.520     -24.894       1.962      -1.184       0.586
  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)
 -----------------------------------------------------------------------------------
      2.14522      0.27592      6.56972         0.003466      0.004388     -0.003050
     -4.22980      2.39250      9.25331        -0.051177     -0.035381     -0.047849
      1.28242     -1.85985      4.83819        -0.034756      0.009348     -0.000019
      0.26214     -1.70749      5.21331        -0.008507      0.007520     -0.001695
      1.26126     -2.25512      3.81999        -0.009282      0.001254      0.000221
      1.84042     -2.52812      5.50164        -0.012888      0.000244      0.001520
     -5.03998     -1.76885      9.70599        -0.003577      0.005438     -0.000169
     -4.19632     -3.37560      7.78717         0.002323      0.003370      0.003756
     -3.33200     -0.85884      7.88100         0.000309      0.005428      0.003163
     -1.69549      0.07986      9.78821         0.005384      0.000474      0.000719
     -1.72311      1.33064      2.42834         0.004787      0.001611     -0.002832
     -1.67361      1.09584      7.34297         0.007363      0.000122      0.002198
     -1.07843      1.92304      4.89573         0.000015     -0.003192     -0.001427
     -0.79075      3.53470      6.96718        -0.003802      0.000747     -0.003817
     -0.73912     -1.37337      7.75631        -0.001383     -0.003366     -0.000214
     -0.52204     -1.06055     11.93438         0.002183      0.000931      0.003347
     -4.69188      1.52512      9.83952         0.040947     -0.034027      0.041879
      0.78728     -3.48815      7.71486         0.004885      0.001810     -0.000477
      0.86213      5.54502      6.63148         0.004694     -0.006969     -0.006075
      0.77945      1.10500      3.14897         0.003419      0.002854     -0.000853
      0.85328     -1.86050      9.83997        -0.001786      0.000353      0.001146
      0.89213      1.46026      6.61972         0.005727      0.007867     -0.005055
      1.53387     -4.92371      9.80802         0.006267      0.003203     -0.001665
      1.92027     -1.09355      7.57321        -0.002356      0.006523      0.002656
      1.98701     -0.55166      4.84705        -0.010931     -0.005692      0.000637
     -2.10500      1.02779     12.22295        -0.006661     -0.002340     -0.002585
     -5.83852     -1.32348      7.22205         0.003185      0.003728     -0.002119
     -1.70458      6.01314      7.13939         0.006395      0.001192      0.004439
      3.40283      1.22890      3.48007         0.000073      0.001136      0.012969
      3.72109      0.90596      6.58021         0.004205     -0.000143     -0.004581
      4.56890      3.38599      6.99442         0.005075      0.000668      0.000697
     -4.59806     -1.83420      8.14219         0.001929      0.006449      0.002346
     -1.85297     -0.27129      8.19817         0.005159      0.000757      0.002552
     -1.85282     -0.32535     11.35937         0.002776     -0.003389     -0.000584
     -0.65384      5.03435      6.36539         0.002138      0.002008     -0.002232
     -0.61518      1.97975      6.46527         0.004722      0.002432     -0.003546
     -0.57191      1.98118      3.35502         0.005283      0.003069     -0.000799
      0.73257     -1.93594      8.22933         0.000525      0.002722      0.001731
      0.76007     -1.94225     11.44678         0.003437      0.002723      0.002493
      0.92214     -4.98856      8.31191         0.000752      0.002321      0.000537
      2.12528      0.27193      3.35987         0.002057     -0.000189      0.007190
      4.96516      1.88267      6.45679         0.007625      0.001996     -0.004554
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24831575 eV

  ML energy  without entropy=     -320.24831575  ML energy(sigma->0) =     -320.24831575

      MLFF:  cpu time      0.0100: real time      0.0199
     LOOP+:  cpu time      0.0100: real time      0.0199

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.56012460 E(eV): -.32024832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      868  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66295   -14.32849   -12.50139     0.98176    -0.59404     0.29521
  in kB     -27.20743   -28.53274   -24.89437     1.95501    -1.18292     0.58787
  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.   -27.207     -28.533     -24.894       1.955      -1.183       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)
 -----------------------------------------------------------------------------------
      2.14524      0.27594      6.56970         0.003453      0.004338     -0.003035
     -4.23049      2.39203      9.25267        -0.050751     -0.035221     -0.047568
      1.28196     -1.85973      4.83819        -0.034722      0.009362     -0.000014
      0.26169     -1.70709      5.21322        -0.008494      0.007519     -0.001682
      1.26077     -2.25505      3.82000        -0.009277      0.001266      0.000221
      1.83974     -2.52811      5.50172        -0.012868      0.000250      0.001512
     -5.04001     -1.76879      9.70599        -0.003558      0.005415     -0.000164
     -4.19630     -3.37557      7.78721         0.002315      0.003356      0.003736
     -3.33199     -0.85878      7.88103         0.000311      0.005401      0.003155
     -1.69543      0.07986      9.78822         0.005359      0.000481      0.000723
     -1.72306      1.33065      2.42831         0.004753      0.001611     -0.002815
     -1.67354      1.09584      7.34299         0.007336      0.000108      0.002173
     -1.07843      1.92300      4.89571         0.000059     -0.003210     -0.001431
     -0.79079      3.53470      6.96714        -0.003778      0.000726     -0.003815
     -0.73914     -1.37340      7.75631        -0.001375     -0.003345     -0.000192
     -0.52202     -1.06054     11.93442         0.002177      0.000934      0.003327
     -4.69148      1.52478      9.83994         0.040842     -0.033674      0.041538
      0.78733     -3.48813      7.71486         0.004801      0.001784     -0.000460
      0.86217      5.54495      6.63142         0.004677     -0.006942     -0.006050
      0.77949      1.10503      3.14896         0.003414      0.002848     -0.000920
      0.85326     -1.86050      9.83998        -0.001750      0.000358      0.001144
      0.89219      1.46034      6.61967         0.005718      0.007826     -0.005005
      1.53394     -4.92368      9.80800         0.006241      0.003205     -0.001651
      1.92024     -1.09348      7.57324        -0.002343      0.006459      0.002625
      1.98690     -0.55172      4.84706        -0.010948     -0.005655      0.000636
     -2.10507      1.02776     12.22292        -0.006640     -0.002338     -0.002553
     -5.83849     -1.32345      7.22203         0.003170      0.003710     -0.002100
     -1.70451      6.01316      7.13943         0.006369      0.001152      0.004439
      3.40283      1.22892      3.48020         0.000074      0.001083      0.012959
      3.72113      0.90596      6.58016         0.004188     -0.000158     -0.004576
      4.56895      3.38599      6.99442         0.005035      0.000667      0.000693
     -4.59805     -1.83416      8.14220         0.001923      0.006418      0.002342
     -1.85294     -0.27128      8.19818         0.005137      0.000760      0.002555
     -1.85280     -0.32537     11.35936         0.002759     -0.003369     -0.000570
     -0.65383      5.03436      6.36538         0.002139      0.001973     -0.002216
     -0.61516      1.97976      6.46525         0.004731      0.002390     -0.003539
     -0.57188      1.98120      3.35502         0.005275      0.003049     -0.000828
      0.73258     -1.93593      8.22934         0.000517      0.002689      0.001733
      0.76009     -1.94223     11.44679         0.003424      0.002714      0.002484
      0.92214     -4.98855      8.31191         0.000716      0.002287      0.000564
      2.12529      0.27193      3.35992         0.002021     -0.000220      0.007158
      4.96521      1.88268      6.45676         0.007572      0.001993     -0.004532
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24849622 eV

  ML energy  without entropy=     -320.24849622  ML energy(sigma->0) =     -320.24849622

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.56186046 E(eV): -.32024850E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      869  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66683   -14.33459   -12.50144     0.97831    -0.59324     0.29611
  in kB     -27.21516   -28.54487   -24.89447     1.94813    -1.18134     0.58965
  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.   -27.215     -28.545     -24.894       1.948      -1.181       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)
 -----------------------------------------------------------------------------------
      2.14526      0.27597      6.56968         0.003441      0.004287     -0.003020
     -4.23117      2.39156      9.25203        -0.050325     -0.035059     -0.047286
      1.28150     -1.85960      4.83819        -0.034688      0.009376     -0.000010
      0.26124     -1.70669      5.21313        -0.008481      0.007517     -0.001669
      1.26028     -2.25499      3.82001        -0.009274      0.001275      0.000220
      1.83905     -2.52810      5.50180        -0.012848      0.000257      0.001504
     -5.04005     -1.76874      9.70599        -0.003540      0.005391     -0.000159
     -4.19627     -3.37554      7.78724         0.002307      0.003343      0.003716
     -3.33199     -0.85873      7.88106         0.000313      0.005374      0.003148
     -1.69538      0.07987      9.78822         0.005334      0.000488      0.000727
     -1.72301      1.33067      2.42828         0.004719      0.001610     -0.002798
     -1.67346      1.09584      7.34301         0.007309      0.000094      0.002147
     -1.07843      1.92297      4.89570         0.000102     -0.003228     -0.001435
     -0.79083      3.53471      6.96711        -0.003755      0.000704     -0.003812
     -0.73915     -1.37344      7.75630        -0.001366     -0.003325     -0.000169
     -0.52200     -1.06053     11.93445         0.002170      0.000937      0.003307
     -4.69107      1.52443      9.84037         0.040735     -0.033323      0.041196
      0.78738     -3.48811      7.71485         0.004718      0.001758     -0.000444
      0.86222      5.54488      6.63136         0.004659     -0.006916     -0.006024
      0.77952      1.10506      3.14896         0.003409      0.002842     -0.000986
      0.85324     -1.86049      9.83999        -0.001715      0.000363      0.001141
      0.89225      1.46042      6.61962         0.005708      0.007784     -0.004956
      1.53400     -4.92365      9.80799         0.006214      0.003208     -0.001637
      1.92022     -1.09342      7.57326        -0.002330      0.006394      0.002594
      1.98679     -0.55178      4.84707        -0.010964     -0.005618      0.000636
     -2.10514      1.02774     12.22290        -0.006620     -0.002335     -0.002521
     -5.83845     -1.32341      7.22201         0.003154      0.003691     -0.002082
     -1.70445      6.01317      7.13948         0.006342      0.001113      0.004439
      3.40283      1.22893      3.48033         0.000076      0.001029      0.012949
      3.72118      0.90596      6.58012         0.004171     -0.000173     -0.004571
      4.56900      3.38600      6.99443         0.004996      0.000667      0.000690
     -4.59804     -1.83412      8.14222         0.001918      0.006388      0.002338
     -1.85291     -0.27128      8.19820         0.005115      0.000763      0.002558
     -1.85279     -0.32539     11.35936         0.002743     -0.003348     -0.000557
     -0.65382      5.03437      6.36537         0.002140      0.001939     -0.002200
     -0.61513      1.97978      6.46523         0.004740      0.002347     -0.003531
     -0.57185      1.98122      3.35502         0.005267      0.003028     -0.000856
      0.73258     -1.93591      8.22935         0.000510      0.002658      0.001734
      0.76011     -1.94221     11.44681         0.003411      0.002706      0.002474
      0.92215     -4.98854      8.31192         0.000681      0.002254      0.000590
      2.12530      0.27193      3.35996         0.001985     -0.000250      0.007126
      4.96525      1.88269      6.45674         0.007519      0.001989     -0.004510
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24867544 eV

  ML energy  without entropy=     -320.24867544  ML energy(sigma->0) =     -320.24867544

      MLFF:  cpu time      0.0099: real time      0.0239
     LOOP+:  cpu time      0.0099: real time      0.0239

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.56359537 E(eV): -.32024868E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      870  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67070   -14.34065   -12.50148     0.97486    -0.59245     0.29700
  in kB     -27.22286   -28.55695   -24.89455     1.94126    -1.17975     0.59143
  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.   -27.223     -28.557     -24.894       1.941      -1.180       0.592
  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)
 -----------------------------------------------------------------------------------
      2.14528      0.27599      6.56967         0.003428      0.004237     -0.003005
     -4.23186      2.39109      9.25139        -0.049900     -0.034896     -0.047005
      1.28104     -1.85948      4.83819        -0.034653      0.009392     -0.000006
      0.26079     -1.70629      5.21304        -0.008467      0.007516     -0.001656
      1.25979     -2.25492      3.82002        -0.009271      0.001284      0.000219
      1.83837     -2.52809      5.50188        -0.012828      0.000263      0.001496
     -5.04008     -1.76869      9.70598        -0.003521      0.005368     -0.000154
     -4.19625     -3.37550      7.78728         0.002299      0.003329      0.003697
     -3.33199     -0.85868      7.88109         0.000315      0.005347      0.003141
     -1.69532      0.07987      9.78823         0.005310      0.000495      0.000731
     -1.72297      1.33069      2.42826         0.004685      0.001609     -0.002782
     -1.67339      1.09584      7.34303         0.007282      0.000080      0.002122
     -1.07843      1.92294      4.89569         0.000146     -0.003246     -0.001438
     -0.79086      3.53472      6.96707        -0.003731      0.000683     -0.003810
     -0.73916     -1.37347      7.75630        -0.001358     -0.003304     -0.000147
     -0.52197     -1.06053     11.93448         0.002163      0.000939      0.003287
     -4.69066      1.52409      9.84079         0.040626     -0.032973      0.040853
      0.78743     -3.48809      7.71485         0.004635      0.001732     -0.000428
      0.86227      5.54481      6.63130         0.004642     -0.006889     -0.005999
      0.77956      1.10509      3.14895         0.003404      0.002835     -0.001052
      0.85323     -1.86049      9.84000        -0.001680      0.000368      0.001138
      0.89230      1.46050      6.61956         0.005698      0.007743     -0.004906
      1.53406     -4.92362      9.80797         0.006187      0.003210     -0.001623
      1.92019     -1.09335      7.57329        -0.002317      0.006329      0.002563
      1.98669     -0.55183      4.84707        -0.010979     -0.005580      0.000636
     -2.10520      1.02772     12.22287        -0.006599     -0.002332     -0.002489
     -5.83842     -1.32337      7.22199         0.003139      0.003672     -0.002063
     -1.70438      6.01318      7.13952         0.006315      0.001075      0.004440
      3.40283      1.22894      3.48046         0.000077      0.000976      0.012938
      3.72122      0.90596      6.58007         0.004153     -0.000189     -0.004566
      4.56905      3.38601      6.99444         0.004956      0.000666      0.000686
     -4.59803     -1.83409      8.14223         0.001912      0.006357      0.002334
     -1.85288     -0.27128      8.19821         0.005092      0.000766      0.002562
     -1.85277     -0.32541     11.35936         0.002727     -0.003328     -0.000544
     -0.65381      5.03438      6.36535         0.002141      0.001904     -0.002184
     -0.61510      1.97979      6.46521         0.004749      0.002305     -0.003523
     -0.57182      1.98124      3.35501         0.005260      0.003008     -0.000885
      0.73258     -1.93590      8.22936         0.000503      0.002627      0.001736
      0.76013     -1.94220     11.44682         0.003398      0.002697      0.002464
      0.92215     -4.98852      8.31192         0.000646      0.002220      0.000617
      2.12531      0.27193      3.36000         0.001949     -0.000279      0.007094
      4.96530      1.88270      6.45671         0.007466      0.001985     -0.004488
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24885341 eV

  ML energy  without entropy=     -320.24885341  ML energy(sigma->0) =     -320.24885341

      MLFF:  cpu time      0.0110: real time      0.0119
     LOOP+:  cpu time      0.0110: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.56532932 E(eV): -.32024885E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      871  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67456   -14.34669   -12.50151     0.97140    -0.59165     0.29789
  in kB     -27.23054   -28.56898   -24.89462     1.93438    -1.17817     0.59321
  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.   -27.230     -28.569     -24.894       1.934      -1.178       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)
 -----------------------------------------------------------------------------------
      2.14530      0.27602      6.56965         0.003416      0.004187     -0.002989
     -4.23254      2.39062      9.25076        -0.049475     -0.034731     -0.046723
      1.28058     -1.85936      4.83819        -0.034617      0.009408     -0.000001
      0.26034     -1.70589      5.21295        -0.008454      0.007515     -0.001643
      1.25930     -2.25485      3.82003        -0.009268      0.001293      0.000219
      1.83768     -2.52808      5.50196        -0.012807      0.000269      0.001487
     -5.04012     -1.76863      9.70598        -0.003502      0.005344     -0.000150
     -4.19623     -3.37547      7.78732         0.002291      0.003315      0.003677
     -3.33199     -0.85862      7.88112         0.000318      0.005320      0.003134
     -1.69527      0.07988      9.78824         0.005286      0.000502      0.000735
     -1.72292      1.33070      2.42823         0.004652      0.001608     -0.002765
     -1.67332      1.09585      7.34306         0.007254      0.000065      0.002097
     -1.07843      1.92291      4.89567         0.000189     -0.003264     -0.001442
     -0.79090      3.53473      6.96703        -0.003707      0.000661     -0.003807
     -0.73918     -1.37350      7.75630        -0.001350     -0.003284     -0.000125
     -0.52195     -1.06052     11.93452         0.002157      0.000941      0.003268
     -4.69025      1.52375      9.84120         0.040514     -0.032626      0.040510
      0.78748     -3.48807      7.71484         0.004552      0.001706     -0.000412
      0.86231      5.54474      6.63124         0.004624     -0.006863     -0.005974
      0.77959      1.10512      3.14894         0.003399      0.002829     -0.001118
      0.85321     -1.86049      9.84002        -0.001645      0.000373      0.001135
      0.89236      1.46058      6.61951         0.005688      0.007701     -0.004857
      1.53412     -4.92359      9.80795         0.006160      0.003212     -0.001609
      1.92017     -1.09329      7.57332        -0.002304      0.006265      0.002532
      1.98658     -0.55189      4.84708        -0.010993     -0.005542      0.000636
     -2.10527      1.02769     12.22284        -0.006578     -0.002330     -0.002458
     -5.83839     -1.32333      7.22197         0.003124      0.003653     -0.002045
     -1.70432      6.01319      7.13957         0.006289      0.001036      0.004440
      3.40283      1.22895      3.48058         0.000079      0.000923      0.012926
      3.72126      0.90596      6.58003         0.004136     -0.000204     -0.004560
      4.56911      3.38601      6.99444         0.004917      0.000665      0.000683
     -4.59802     -1.83405      8.14224         0.001906      0.006326      0.002330
     -1.85286     -0.27127      8.19823         0.005070      0.000769      0.002565
     -1.85275     -0.32543     11.35935         0.002711     -0.003308     -0.000531
     -0.65379      5.03439      6.36534         0.002141      0.001869     -0.002168
     -0.61508      1.97981      6.46519         0.004757      0.002262     -0.003515
     -0.57179      1.98125      3.35501         0.005252      0.002987     -0.000913
      0.73259     -1.93588      8.22937         0.000497      0.002596      0.001737
      0.76015     -1.94218     11.44684         0.003385      0.002688      0.002454
      0.92216     -4.98851      8.31192         0.000612      0.002186      0.000644
      2.12532      0.27193      3.36004         0.001914     -0.000308      0.007062
      4.96534      1.88272      6.45669         0.007413      0.001982     -0.004466
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24903014 eV

  ML energy  without entropy=     -320.24903014  ML energy(sigma->0) =     -320.24903014

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.56706231 E(eV): -.32024903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      872  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67840   -14.35271   -12.50154     0.96795    -0.59086     0.29878
  in kB     -27.23819   -28.58096   -24.89467     1.92751    -1.17660     0.59498
  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.   -27.238     -28.581     -24.895       1.928      -1.177       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)
 -----------------------------------------------------------------------------------
      2.14532      0.27605      6.56963         0.003404      0.004137     -0.002973
     -4.23321      2.39015      9.25012        -0.049051     -0.034566     -0.046440
      1.28012     -1.85923      4.83819        -0.034582      0.009424      0.000003
      0.25988     -1.70549      5.21286        -0.008440      0.007514     -0.001630
      1.25880     -2.25479      3.82004        -0.009265      0.001302      0.000218
      1.83700     -2.52806      5.50204        -0.012787      0.000276      0.001479
     -5.04015     -1.76858      9.70598        -0.003483      0.005321     -0.000145
     -4.19620     -3.37543      7.78736         0.002283      0.003301      0.003658
     -3.33198     -0.85857      7.88115         0.000320      0.005293      0.003127
     -1.69522      0.07988      9.78825         0.005261      0.000509      0.000739
     -1.72287      1.33072      2.42820         0.004618      0.001607     -0.002748
     -1.67324      1.09585      7.34308         0.007227      0.000051      0.002071
     -1.07843      1.92288      4.89566         0.000232     -0.003282     -0.001445
     -0.79094      3.53473      6.96699        -0.003683      0.000640     -0.003804
     -0.73919     -1.37354      7.75630        -0.001342     -0.003264     -0.000103
     -0.52193     -1.06051     11.93455         0.002150      0.000943      0.003248
     -4.68985      1.52341      9.84162         0.040400     -0.032280      0.040167
      0.78753     -3.48805      7.71484         0.004470      0.001680     -0.000397
      0.86236      5.54467      6.63117         0.004606     -0.006836     -0.005948
      0.77962      1.10514      3.14893         0.003394      0.002822     -0.001184
      0.85319     -1.86048      9.84003        -0.001610      0.000378      0.001132
      0.89242      1.46065      6.61946         0.005678      0.007659     -0.004807
      1.53419     -4.92356      9.80794         0.006134      0.003214     -0.001595
      1.92015     -1.09322      7.57334        -0.002291      0.006200      0.002501
      1.98647     -0.55195      4.84708        -0.011006     -0.005503      0.000637
     -2.10534      1.02767     12.22282        -0.006557     -0.002327     -0.002426
     -5.83836     -1.32330      7.22194         0.003108      0.003634     -0.002026
     -1.70426      6.01321      7.13961         0.006262      0.000998      0.004439
      3.40283      1.22896      3.48071         0.000080      0.000871      0.012913
      3.72130      0.90596      6.57998         0.004119     -0.000220     -0.004555
      4.56916      3.38602      6.99445         0.004878      0.000664      0.000679
     -4.59800     -1.83401      8.14226         0.001900      0.006296      0.002327
     -1.85283     -0.27127      8.19824         0.005048      0.000771      0.002567
     -1.85274     -0.32545     11.35935         0.002695     -0.003288     -0.000518
     -0.65378      5.03440      6.36533         0.002142      0.001835     -0.002152
     -0.61505      1.97982      6.46517         0.004766      0.002220     -0.003506
     -0.57176      1.98127      3.35500         0.005244      0.002967     -0.000942
      0.73259     -1.93586      8.22938         0.000490      0.002565      0.001737
      0.76017     -1.94217     11.44685         0.003372      0.002679      0.002444
      0.92216     -4.98850      8.31193         0.000578      0.002153      0.000670
      2.12534      0.27193      3.36008         0.001879     -0.000336      0.007030
      4.96538      1.88273      6.45666         0.007361      0.001977     -0.004443
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24920562 eV

  ML energy  without entropy=     -320.24920562  ML energy(sigma->0) =     -320.24920562

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.56879435 E(eV): -.32024921E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      873  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68227   -14.35875   -12.50159     0.96455    -0.59003     0.29963
  in kB     -27.24590   -28.59298   -24.89477     1.92073    -1.17495     0.59667
  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.   -27.246     -28.593     -24.895       1.921      -1.175       0.597
  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)
 -----------------------------------------------------------------------------------
      2.14534      0.27607      6.56961         0.003392      0.004087     -0.002956
     -4.23389      2.38968      9.24949        -0.048627     -0.034399     -0.046158
      1.27966     -1.85911      4.83819        -0.034561      0.009457     -0.000006
      0.25943     -1.70509      5.21277        -0.008426      0.007514     -0.001617
      1.25830     -2.25472      3.82006        -0.009262      0.001312      0.000218
      1.83631     -2.52805      5.50212        -0.012767      0.000282      0.001471
     -5.04019     -1.76852      9.70598        -0.003465      0.005297     -0.000140
     -4.19618     -3.37540      7.78739         0.002276      0.003287      0.003638
     -3.33198     -0.85851      7.88118         0.000321      0.005266      0.003121
     -1.69516      0.07989      9.78825         0.005237      0.000516      0.000743
     -1.72282      1.33073      2.42817         0.004600      0.001590     -0.002719
     -1.67317      1.09585      7.34310         0.007199      0.000037      0.002046
     -1.07843      1.92285      4.89564         0.000276     -0.003299     -0.001448
     -0.79098      3.53474      6.96695        -0.003659      0.000619     -0.003801
     -0.73921     -1.37357      7.75630        -0.001334     -0.003244     -0.000081
     -0.52191     -1.06050     11.93458         0.002143      0.000945      0.003228
     -4.68944      1.52308      9.84203         0.040284     -0.031937      0.039824
      0.78757     -3.48804      7.71483         0.004388      0.001654     -0.000381
      0.86241      5.54460      6.63111         0.004589     -0.006810     -0.005923
      0.77966      1.10517      3.14892         0.003389      0.002815     -0.001249
      0.85317     -1.86048      9.84004        -0.001576      0.000382      0.001129
      0.89247      1.46073      6.61941         0.005667      0.007617     -0.004756
      1.53425     -4.92352      9.80792         0.006107      0.003216     -0.001581
      1.92012     -1.09316      7.57337        -0.002279      0.006136      0.002470
      1.98636     -0.55200      4.84709        -0.011019     -0.005464      0.000637
     -2.10540      1.02765     12.22279        -0.006536     -0.002324     -0.002395
     -5.83833     -1.32326      7.22192         0.003093      0.003615     -0.002008
     -1.70419      6.01322      7.13965         0.006236      0.000960      0.004439
      3.40283      1.22897      3.48084         0.000082      0.000819      0.012900
      3.72134      0.90596      6.57994         0.004102     -0.000235     -0.004549
      4.56921      3.38603      6.99446         0.004838      0.000663      0.000675
     -4.59799     -1.83398      8.14227         0.001894      0.006265      0.002323
     -1.85280     -0.27126      8.19825         0.005025      0.000773      0.002570
     -1.85272     -0.32547     11.35935         0.002679     -0.003268     -0.000505
     -0.65377      5.03441      6.36532         0.002143      0.001800     -0.002135
     -0.61502      1.97983      6.46515         0.004774      0.002178     -0.003497
     -0.57173      1.98129      3.35500         0.005236      0.002947     -0.000970
      0.73259     -1.93585      8.22939         0.000483      0.002534      0.001738
      0.76019     -1.94215     11.44687         0.003359      0.002669      0.002434
      0.92216     -4.98849      8.31193         0.000544      0.002119      0.000696
      2.12535      0.27193      3.36012         0.001844     -0.000364      0.006997
      4.96543      1.88274      6.45663         0.007308      0.001973     -0.004421
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24937986 eV

  ML energy  without entropy=     -320.24937986  ML energy(sigma->0) =     -320.24937986

      MLFF:  cpu time      0.0102: real time      0.0217
     LOOP+:  cpu time      0.0102: real time      0.0217

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.57052544 E(eV): -.32024938E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      874  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68611   -14.36471   -12.50160     0.96109    -0.58924     0.30051
  in kB     -27.25355   -28.60486   -24.89480     1.91385    -1.17338     0.59841
  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.   -27.253     -28.605     -24.895       1.914      -1.173       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)
 -----------------------------------------------------------------------------------
      2.14536      0.27610      6.56959         0.003380      0.004037     -0.002939
     -4.23456      2.38922      9.24886        -0.048204     -0.034231     -0.045875
      1.27919     -1.85898      4.83819        -0.034522      0.009472     -0.000001
      0.25897     -1.70469      5.21268        -0.008417      0.007513     -0.001605
      1.25781     -2.25465      3.82007        -0.009259      0.001322      0.000217
      1.83562     -2.52803      5.50220        -0.012747      0.000290      0.001461
     -5.04023     -1.76847      9.70598        -0.003446      0.005273     -0.000135
     -4.19616     -3.37537      7.78743         0.002268      0.003273      0.003618
     -3.33198     -0.85846      7.88122         0.000323      0.005239      0.003114
     -1.69511      0.07989      9.78826         0.005213      0.000523      0.000747
     -1.72278      1.33075      2.42814         0.004564      0.001589     -0.002703
     -1.67310      1.09585      7.34312         0.007172      0.000022      0.002021
     -1.07843      1.92281      4.89563         0.000319     -0.003316     -0.001451
     -0.79101      3.53475      6.96692        -0.003635      0.000597     -0.003798
     -0.73922     -1.37360      7.75629        -0.001326     -0.003224     -0.000059
     -0.52189     -1.06049     11.93462         0.002137      0.000947      0.003208
     -4.68903      1.52275      9.84244         0.040166     -0.031596      0.039481
      0.78762     -3.48802      7.71483         0.004310      0.001629     -0.000365
      0.86245      5.54454      6.63105         0.004571     -0.006783     -0.005898
      0.77969      1.10520      3.14891         0.003384      0.002809     -0.001314
      0.85316     -1.86047      9.84005        -0.001541      0.000386      0.001126
      0.89253      1.46081      6.61936         0.005657      0.007575     -0.004706
      1.53431     -4.92349      9.80790         0.006080      0.003217     -0.001567
      1.92010     -1.09309      7.57339        -0.002265      0.006071      0.002439
      1.98625     -0.55206      4.84710        -0.011031     -0.005424      0.000637
     -2.10547      1.02762     12.22277        -0.006514     -0.002322     -0.002363
     -5.83830     -1.32322      7.22190         0.003077      0.003595     -0.001990
     -1.70413      6.01323      7.13970         0.006209      0.000922      0.004439
      3.40283      1.22898      3.48097         0.000084      0.000768      0.012887
      3.72139      0.90595      6.57989         0.004085     -0.000251     -0.004543
      4.56926      3.38603      6.99446         0.004799      0.000662      0.000672
     -4.59798     -1.83394      8.14228         0.001888      0.006234      0.002319
     -1.85277     -0.27126      8.19827         0.005003      0.000776      0.002573
     -1.85271     -0.32548     11.35934         0.002664     -0.003248     -0.000492
     -0.65376      5.03443      6.36530         0.002144      0.001766     -0.002119
     -0.61500      1.97985      6.46513         0.004782      0.002136     -0.003489
     -0.57170      1.98131      3.35499         0.005229      0.002926     -0.000997
      0.73259     -1.93583      8.22940         0.000476      0.002503      0.001739
      0.76021     -1.94214     11.44688         0.003346      0.002659      0.002424
      0.92217     -4.98847      8.31193         0.000511      0.002086      0.000721
      2.12536      0.27193      3.36016         0.001810     -0.000391      0.006964
      4.96547      1.88275      6.45661         0.007257      0.001968     -0.004398
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24955288 eV

  ML energy  without entropy=     -320.24955288  ML energy(sigma->0) =     -320.24955288

      MLFF:  cpu time      0.0163: real time      0.0166
     LOOP+:  cpu time      0.0164: real time      0.0166

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.57225559 E(eV): -.32024955E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      875  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68991   -14.37064   -12.50159     0.95764    -0.58846     0.30139
  in kB     -27.26111   -28.61667   -24.89478     1.90697    -1.17182     0.60017
  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.   -27.261     -28.617     -24.895       1.907      -1.172       0.600
  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)
 -----------------------------------------------------------------------------------
      2.14538      0.27612      6.56958         0.003368      0.003988     -0.002922
     -4.23522      2.38875      9.24823        -0.047781     -0.034061     -0.045591
      1.27873     -1.85885      4.83819        -0.034484      0.009487      0.000005
      0.25852     -1.70428      5.21259        -0.008403      0.007513     -0.001592
      1.25731     -2.25458      3.82008        -0.009254      0.001331      0.000217
      1.83493     -2.52802      5.50228        -0.012729      0.000299      0.001450
     -5.04026     -1.76842      9.70598        -0.003428      0.005249     -0.000130
     -4.19613     -3.37533      7.78747         0.002260      0.003259      0.003599
     -3.33197     -0.85841      7.88125         0.000325      0.005212      0.003108
     -1.69506      0.07990      9.78827         0.005190      0.000529      0.000751
     -1.72273      1.33077      2.42812         0.004528      0.001587     -0.002688
     -1.67302      1.09585      7.34314         0.007144      0.000008      0.001996
     -1.07843      1.92278      4.89561         0.000362     -0.003333     -0.001454
     -0.79105      3.53476      6.96688        -0.003611      0.000576     -0.003794
     -0.73923     -1.37364      7.75629        -0.001318     -0.003204     -0.000038
     -0.52187     -1.06048     11.93465         0.002130      0.000948      0.003189
     -4.68862      1.52242      9.84285         0.040046     -0.031257      0.039137
      0.78767     -3.48800      7.71483         0.004230      0.001603     -0.000350
      0.86250      5.54447      6.63099         0.004553     -0.006756     -0.005873
      0.77973      1.10523      3.14890         0.003379      0.002802     -0.001380
      0.85314     -1.86047      9.84006        -0.001507      0.000390      0.001123
      0.89259      1.46089      6.61932         0.005646      0.007533     -0.004656
      1.53437     -4.92346      9.80789         0.006053      0.003218     -0.001552
      1.92008     -1.09303      7.57342        -0.002252      0.006007      0.002408
      1.98614     -0.55211      4.84710        -0.011043     -0.005383      0.000636
     -2.10553      1.02760     12.22274        -0.006493     -0.002319     -0.002332
     -5.83826     -1.32319      7.22188         0.003062      0.003576     -0.001972
     -1.70407      6.01324      7.13974         0.006183      0.000884      0.004438
      3.40283      1.22899      3.48111         0.000086      0.000717      0.012872
      3.72143      0.90595      6.57984         0.004068     -0.000266     -0.004536
      4.56931      3.38604      6.99447         0.004760      0.000660      0.000668
     -4.59797     -1.83390      8.14230         0.001882      0.006203      0.002315
     -1.85274     -0.27125      8.19828         0.004980      0.000778      0.002576
     -1.85269     -0.32550     11.35934         0.002648     -0.003228     -0.000479
     -0.65374      5.03444      6.36529         0.002144      0.001731     -0.002103
     -0.61497      1.97986      6.46511         0.004790      0.002094     -0.003479
     -0.57167      1.98132      3.35499         0.005222      0.002906     -0.001024
      0.73260     -1.93582      8.22941         0.000470      0.002472      0.001739
      0.76023     -1.94212     11.44689         0.003332      0.002649      0.002414
      0.92217     -4.98846      8.31194         0.000477      0.002054      0.000745
      2.12537      0.27193      3.36020         0.001776     -0.000417      0.006930
      4.96551      1.88276      6.45658         0.007207      0.001963     -0.004374
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24972465 eV

  ML energy  without entropy=     -320.24972465  ML energy(sigma->0) =     -320.24972465

      MLFF:  cpu time      0.0122: real time      0.0251
     LOOP+:  cpu time      0.0121: real time      0.0251

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.57398480 E(eV): -.32024972E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      876  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69370   -14.37655   -12.50159     0.95419    -0.58767     0.30227
  in kB     -27.26866   -28.62843   -24.89478     1.90011    -1.17025     0.60191
  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.   -27.268     -28.628     -24.895       1.900      -1.170       0.602
  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)
 -----------------------------------------------------------------------------------
      2.14540      0.27615      6.56956         0.003356      0.003939     -0.002904
     -4.23589      2.38828      9.24760        -0.047359     -0.033891     -0.045308
      1.27826     -1.85873      4.83819        -0.034446      0.009504      0.000011
      0.25806     -1.70388      5.21250        -0.008389      0.007513     -0.001579
      1.25681     -2.25451      3.82009        -0.009251      0.001342      0.000216
      1.83424     -2.52800      5.50236        -0.012709      0.000306      0.001441
     -5.04030     -1.76836      9.70597        -0.003410      0.005225     -0.000125
     -4.19611     -3.37530      7.78751         0.002252      0.003245      0.003579
     -3.33197     -0.85835      7.88128         0.000327      0.005185      0.003101
     -1.69500      0.07990      9.78828         0.005166      0.000536      0.000755
     -1.72268      1.33078      2.42809         0.004492      0.001586     -0.002673
     -1.67295      1.09585      7.34316         0.007116     -0.000006      0.001970
     -1.07842      1.92275      4.89560         0.000406     -0.003350     -0.001457
     -0.79109      3.53476      6.96684        -0.003587      0.000555     -0.003790
     -0.73925     -1.37367      7.75629        -0.001310     -0.003185     -0.000016
     -0.52184     -1.06047     11.93468         0.002123      0.000949      0.003169
     -4.68821      1.52209      9.84326         0.039924     -0.030920      0.038793
      0.78771     -3.48798      7.71482         0.004149      0.001577     -0.000335
      0.86255      5.54440      6.63093         0.004536     -0.006730     -0.005847
      0.77976      1.10526      3.14889         0.003374      0.002795     -0.001444
      0.85312     -1.86047      9.84007        -0.001473      0.000394      0.001120
      0.89265      1.46097      6.61927         0.005636      0.007491     -0.004605
      1.53444     -4.92343      9.80787         0.006026      0.003219     -0.001538
      1.92005     -1.09297      7.57344        -0.002239      0.005943      0.002377
      1.98602     -0.55217      4.84711        -0.011053     -0.005342      0.000636
     -2.10560      1.02758     12.22272        -0.006471     -0.002316     -0.002301
     -5.83823     -1.32315      7.22186         0.003047      0.003556     -0.001954
     -1.70400      6.01325      7.13979         0.006157      0.000847      0.004437
      3.40283      1.22900      3.48124         0.000088      0.000666      0.012857
      3.72147      0.90595      6.57980         0.004052     -0.000281     -0.004529
      4.56936      3.38605      6.99448         0.004721      0.000658      0.000665
     -4.59796     -1.83387      8.14231         0.001876      0.006172      0.002312
     -1.85271     -0.27125      8.19830         0.004958      0.000779      0.002579
     -1.85268     -0.32552     11.35934         0.002632     -0.003209     -0.000466
     -0.65373      5.03445      6.36528         0.002145      0.001697     -0.002087
     -0.61494      1.97987      6.46509         0.004798      0.002052     -0.003470
     -0.57164      1.98134      3.35498         0.005216      0.002886     -0.001050
      0.73260     -1.93580      8.22942         0.000463      0.002440      0.001740
      0.76025     -1.94211     11.44691         0.003319      0.002639      0.002404
      0.92217     -4.98845      8.31194         0.000445      0.002021      0.000770
      2.12538      0.27192      3.36024         0.001743     -0.000443      0.006896
      4.96555      1.88277      6.45656         0.007157      0.001957     -0.004350
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.24989520 eV

  ML energy  without entropy=     -320.24989520  ML energy(sigma->0) =     -320.24989520

      MLFF:  cpu time      0.0164: real time      0.0201
     LOOP+:  cpu time      0.0164: real time      0.0201

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.57571306 E(eV): -.32024990E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      877  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69748   -14.38243   -12.50158     0.95075    -0.58689     0.30314
  in kB     -27.27619   -28.64014   -24.89476     1.89325    -1.16868     0.60365
  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.   -27.276     -28.640     -24.895       1.893      -1.169       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)
 -----------------------------------------------------------------------------------
      2.14542      0.27617      6.56954         0.003344      0.003890     -0.002886
     -4.23655      2.38781      9.24698        -0.046937     -0.033719     -0.045025
      1.27779     -1.85860      4.83819        -0.034411      0.009522      0.000016
      0.25760     -1.70347      5.21241        -0.008374      0.007513     -0.001566
      1.25630     -2.25444      3.82010        -0.009248      0.001353      0.000214
      1.83355     -2.52799      5.50244        -0.012689      0.000313      0.001432
     -5.04033     -1.76831      9.70597        -0.003391      0.005200     -0.000120
     -4.19609     -3.37527      7.78754         0.002244      0.003231      0.003559
     -3.33197     -0.85830      7.88131         0.000328      0.005158      0.003095
     -1.69495      0.07991      9.78828         0.005142      0.000542      0.000758
     -1.72264      1.33080      2.42806         0.004457      0.001584     -0.002657
     -1.67288      1.09585      7.34318         0.007088     -0.000021      0.001945
     -1.07842      1.92271      4.89558         0.000449     -0.003367     -0.001459
     -0.79113      3.53477      6.96680        -0.003563      0.000534     -0.003787
     -0.73926     -1.37370      7.75629        -0.001302     -0.003166      0.000005
     -0.52182     -1.06046     11.93471         0.002116      0.000950      0.003150
     -4.68780      1.52176      9.84367         0.039799     -0.030585      0.038450
      0.78776     -3.48797      7.71482         0.004069      0.001551     -0.000320
      0.86259      5.54433      6.63087         0.004518     -0.006703     -0.005822
      0.77980      1.10529      3.14887         0.003369      0.002788     -0.001508
      0.85311     -1.86046      9.84008        -0.001440      0.000398      0.001117
      0.89270      1.46104      6.61922         0.005625      0.007449     -0.004554
      1.53450     -4.92339      9.80785         0.005999      0.003220     -0.001524
      1.92003     -1.09291      7.57347        -0.002226      0.005879      0.002347
      1.98591     -0.55223      4.84712        -0.011063     -0.005300      0.000635
     -2.10567      1.02755     12.22269        -0.006448     -0.002314     -0.002270
     -5.83820     -1.32311      7.22184         0.003031      0.003536     -0.001936
     -1.70394      6.01326      7.13983         0.006131      0.000810      0.004436
      3.40283      1.22901      3.48137         0.000090      0.000616      0.012841
      3.72151      0.90595      6.57975         0.004035     -0.000297     -0.004522
      4.56940      3.38605      6.99448         0.004682      0.000656      0.000661
     -4.59795     -1.83383      8.14232         0.001870      0.006141      0.002308
     -1.85268     -0.27125      8.19831         0.004936      0.000781      0.002582
     -1.85266     -0.32554     11.35934         0.002617     -0.003189     -0.000453
     -0.65372      5.03446      6.36527         0.002145      0.001663     -0.002071
     -0.61491      1.97988      6.46506         0.004806      0.002010     -0.003460
     -0.57161      1.98136      3.35498         0.005209      0.002865     -0.001077
      0.73260     -1.93579      8.22943         0.000456      0.002409      0.001740
      0.76027     -1.94209     11.44692         0.003306      0.002629      0.002393
      0.92218     -4.98843      8.31194         0.000414      0.001987      0.000795
      2.12539      0.27192      3.36028         0.001710     -0.000469      0.006862
      4.96560      1.88278      6.45653         0.007107      0.001951     -0.004326
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25006451 eV

  ML energy  without entropy=     -320.25006451  ML energy(sigma->0) =     -320.25006451

      MLFF:  cpu time      0.0154: real time      0.0177
     LOOP+:  cpu time      0.0154: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.57744039 E(eV): -.32025006E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      878  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70125   -14.38828   -12.50156     0.94731    -0.58610     0.30401
  in kB     -27.28370   -28.65180   -24.89472     1.88640    -1.16712     0.60539
  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.   -27.283     -28.652     -24.895       1.886      -1.167       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)
 -----------------------------------------------------------------------------------
      2.14544      0.27620      6.56952         0.003333      0.003841     -0.002867
     -4.23721      2.38735      9.24635        -0.046516     -0.033547     -0.044742
      1.27732     -1.85847      4.83819        -0.034375      0.009542      0.000018
      0.25715     -1.70306      5.21233        -0.008359      0.007514     -0.001553
      1.25580     -2.25437      3.82011        -0.009245      0.001364      0.000213
      1.83285     -2.52797      5.50252        -0.012668      0.000319      0.001425
     -5.04037     -1.76825      9.70597        -0.003373      0.005176     -0.000115
     -4.19606     -3.37523      7.78758         0.002236      0.003217      0.003540
     -3.33196     -0.85824      7.88134         0.000330      0.005131      0.003089
     -1.69490      0.07991      9.78829         0.005119      0.000549      0.000762
     -1.72259      1.33082      2.42803         0.004422      0.001582     -0.002641
     -1.67280      1.09585      7.34321         0.007059     -0.000035      0.001920
     -1.07842      1.92268      4.89557         0.000492     -0.003384     -0.001462
     -0.79116      3.53477      6.96676        -0.003538      0.000513     -0.003783
     -0.73927     -1.37374      7.75629        -0.001294     -0.003147      0.000027
     -0.52180     -1.06045     11.93475         0.002109      0.000951      0.003130
     -4.68739      1.52144      9.84407         0.039673     -0.030252      0.038106
      0.78780     -3.48795      7.71481         0.003989      0.001526     -0.000305
      0.86264      5.54426      6.63081         0.004500     -0.006676     -0.005797
      0.77983      1.10532      3.14886         0.003364      0.002781     -0.001573
      0.85309     -1.86046      9.84010        -0.001406      0.000401      0.001114
      0.89276      1.46112      6.61917         0.005614      0.007406     -0.004503
      1.53456     -4.92336      9.80784         0.005972      0.003221     -0.001510
      1.92001     -1.09284      7.57349        -0.002213      0.005815      0.002316
      1.98580     -0.55228      4.84712        -0.011073     -0.005258      0.000635
     -2.10573      1.02753     12.22267        -0.006426     -0.002311     -0.002239
     -5.83817     -1.32308      7.22182         0.003016      0.003515     -0.001918
     -1.70388      6.01327      7.13988         0.006104      0.000773      0.004435
      3.40283      1.22902      3.48150         0.000092      0.000566      0.012825
      3.72155      0.90595      6.57971         0.004018     -0.000312     -0.004515
      4.56945      3.38606      6.99449         0.004643      0.000654      0.000658
     -4.59794     -1.83379      8.14234         0.001863      0.006110      0.002305
     -1.85265     -0.27124      8.19833         0.004913      0.000783      0.002584
     -1.85264     -0.32556     11.35933         0.002602     -0.003170     -0.000441
     -0.65371      5.03447      6.36525         0.002146      0.001628     -0.002055
     -0.61489      1.97990      6.46504         0.004814      0.001968     -0.003450
     -0.57158      1.98137      3.35497         0.005202      0.002845     -0.001104
      0.73261     -1.93577      8.22944         0.000449      0.002377      0.001740
      0.76028     -1.94208     11.44694         0.003293      0.002618      0.002383
      0.92218     -4.98842      8.31195         0.000383      0.001954      0.000820
      2.12540      0.27192      3.36032         0.001678     -0.000494      0.006827
      4.96564      1.88279      6.45650         0.007057      0.001944     -0.004302
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25023259 eV

  ML energy  without entropy=     -320.25023259  ML energy(sigma->0) =     -320.25023259

      MLFF:  cpu time      0.0126: real time      0.0201
     LOOP+:  cpu time      0.0126: real time      0.0200

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.57916677 E(eV): -.32025023E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      879  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70501   -14.39411   -12.50154     0.94387    -0.58532     0.30488
  in kB     -27.29117   -28.66340   -24.89467     1.87955    -1.16556     0.60711
  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.   -27.291     -28.663     -24.895       1.880      -1.166       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)
 -----------------------------------------------------------------------------------
      2.14546      0.27622      6.56951         0.003322      0.003793     -0.002848
     -4.23786      2.38688      9.24573        -0.046096     -0.033373     -0.044459
      1.27685     -1.85834      4.83819        -0.034340      0.009563      0.000019
      0.25669     -1.70265      5.21224        -0.008344      0.007515     -0.001540
      1.25529     -2.25429      3.82013        -0.009242      0.001376      0.000212
      1.83216     -2.52796      5.50260        -0.012646      0.000324      0.001417
     -5.04040     -1.76820      9.70597        -0.003355      0.005151     -0.000110
     -4.19604     -3.37520      7.78762         0.002229      0.003203      0.003520
     -3.33196     -0.85819      7.88137         0.000331      0.005104      0.003083
     -1.69484      0.07992      9.78830         0.005096      0.000555      0.000766
     -1.72254      1.33083      2.42800         0.004388      0.001579     -0.002624
     -1.67273      1.09585      7.34323         0.007031     -0.000049      0.001895
     -1.07842      1.92265      4.89555         0.000535     -0.003400     -0.001464
     -0.79120      3.53478      6.96672        -0.003514      0.000492     -0.003778
     -0.73929     -1.37377      7.75629        -0.001286     -0.003127      0.000048
     -0.52178     -1.06044     11.93478         0.002103      0.000952      0.003111
     -4.68698      1.52112      9.84447         0.039544     -0.029922      0.037762
      0.78785     -3.48793      7.71481         0.003910      0.001500     -0.000291
      0.86269      5.54419      6.63075         0.004482     -0.006649     -0.005772
      0.77986      1.10534      3.14885         0.003358      0.002774     -0.001636
      0.85308     -1.86046      9.84011        -0.001373      0.000405      0.001111
      0.89282      1.46120      6.61912         0.005603      0.007364     -0.004452
      1.53462     -4.92333      9.80782         0.005945      0.003221     -0.001496
      1.91999     -1.09278      7.57352        -0.002199      0.005751      0.002286
      1.98569     -0.55234      4.84713        -0.011081     -0.005216      0.000635
     -2.10580      1.02750     12.22265        -0.006403     -0.002309     -0.002208
     -5.83814     -1.32304      7.22180         0.003001      0.003495     -0.001900
     -1.70381      6.01328      7.13992         0.006078      0.000737      0.004434
      3.40283      1.22903      3.48163         0.000094      0.000517      0.012808
      3.72159      0.90594      6.57966         0.004002     -0.000328     -0.004507
      4.56950      3.38607      6.99450         0.004604      0.000652      0.000654
     -4.59793     -1.83376      8.14235         0.001857      0.006079      0.002301
     -1.85262     -0.27124      8.19834         0.004891      0.000784      0.002587
     -1.85263     -0.32558     11.35933         0.002587     -0.003151     -0.000428
     -0.65369      5.03448      6.36524         0.002146      0.001594     -0.002038
     -0.61486      1.97991      6.46502         0.004821      0.001926     -0.003440
     -0.57155      1.98139      3.35497         0.005194      0.002824     -0.001130
      0.73261     -1.93576      8.22945         0.000443      0.002345      0.001740
      0.76030     -1.94206     11.44695         0.003279      0.002607      0.002373
      0.92218     -4.98841      8.31195         0.000352      0.001921      0.000845
      2.12541      0.27192      3.36036         0.001646     -0.000519      0.006792
      4.96568      1.88281      6.45648         0.007007      0.001938     -0.004278
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25039946 eV

  ML energy  without entropy=     -320.25039946  ML energy(sigma->0) =     -320.25039946

      MLFF:  cpu time      0.0111: real time      0.0184
     LOOP+:  cpu time      0.0111: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.58089222 E(eV): -.32025040E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      880  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70874   -14.39990   -12.50150     0.94042    -0.58452     0.30573
  in kB     -27.29860   -28.67492   -24.89459     1.87268    -1.16398     0.60881
  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.   -27.298     -28.675     -24.894       1.873      -1.164       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)
 -----------------------------------------------------------------------------------
      2.14548      0.27624      6.56949         0.003311      0.003745     -0.002829
     -4.23851      2.38642      9.24511        -0.045677     -0.033199     -0.044175
      1.27638     -1.85821      4.83819        -0.034303      0.009585      0.000021
      0.25623     -1.70224      5.21215        -0.008330      0.007516     -0.001527
      1.25479     -2.25422      3.82014        -0.009241      0.001391      0.000214
      1.83146     -2.52794      5.50268        -0.012626      0.000331      0.001409
     -5.04044     -1.76815      9.70597        -0.003337      0.005126     -0.000105
     -4.19602     -3.37517      7.78765         0.002221      0.003189      0.003500
     -3.33196     -0.85814      7.88141         0.000333      0.005078      0.003077
     -1.69479      0.07992      9.78831         0.005073      0.000561      0.000770
     -1.72250      1.33085      2.42798         0.004356      0.001576     -0.002606
     -1.67266      1.09585      7.34325         0.007002     -0.000064      0.001870
     -1.07841      1.92261      4.89554         0.000579     -0.003416     -0.001467
     -0.79124      3.53479      6.96668        -0.003489      0.000471     -0.003774
     -0.73930     -1.37380      7.75629        -0.001278     -0.003109      0.000069
     -0.52176     -1.06043     11.93481         0.002096      0.000953      0.003092
     -4.68657      1.52080      9.84487         0.039414     -0.029593      0.037419
      0.78789     -3.48792      7.71481         0.003832      0.001474     -0.000277
      0.86273      5.54412      6.63069         0.004464     -0.006622     -0.005746
      0.77990      1.10537      3.14883         0.003353      0.002767     -0.001700
      0.85306     -1.86045      9.84012        -0.001340      0.000408      0.001108
      0.89288      1.46128      6.61907         0.005592      0.007321     -0.004400
      1.53468     -4.92329      9.80781         0.005918      0.003221     -0.001482
      1.91996     -1.09272      7.57354        -0.002186      0.005687      0.002255
      1.98557     -0.55239      4.84714        -0.011087     -0.005175      0.000633
     -2.10587      1.02748     12.22262        -0.006381     -0.002306     -0.002177
     -5.83811     -1.32300      7.22178         0.002985      0.003474     -0.001883
     -1.70375      6.01329      7.13997         0.006052      0.000701      0.004433
      3.40284      1.22903      3.48176         0.000097      0.000468      0.012790
      3.72164      0.90594      6.57961         0.003985     -0.000343     -0.004500
      4.56955      3.38607      6.99450         0.004565      0.000650      0.000651
     -4.59792     -1.83372      8.14236         0.001851      0.006048      0.002298
     -1.85259     -0.27123      8.19836         0.004868      0.000786      0.002590
     -1.85261     -0.32560     11.35933         0.002572     -0.003132     -0.000416
     -0.65368      5.03449      6.36523         0.002147      0.001560     -0.002022
     -0.61483      1.97992      6.46500         0.004829      0.001885     -0.003429
     -0.57151      1.98141      3.35496         0.005187      0.002804     -0.001157
      0.73261     -1.93575      8.22946         0.000436      0.002313      0.001740
      0.76032     -1.94204     11.44696         0.003266      0.002595      0.002363
      0.92219     -4.98840      8.31196         0.000322      0.001888      0.000869
      2.12542      0.27191      3.36040         0.001614     -0.000543      0.006757
      4.96572      1.88282      6.45645         0.006957      0.001932     -0.004254
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25056510 eV

  ML energy  without entropy=     -320.25056510  ML energy(sigma->0) =     -320.25056510

      MLFF:  cpu time      0.0104: real time      0.0125
     LOOP+:  cpu time      0.0104: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.58261673 E(eV): -.32025057E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      881  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71246   -14.40567   -12.50146     0.93698    -0.58374     0.30659
  in kB     -27.30602   -28.68642   -24.89451     1.86584    -1.16242     0.61052
  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.   -27.306     -28.686     -24.894       1.866      -1.162       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)
 -----------------------------------------------------------------------------------
      2.14550      0.27627      6.56947         0.003300      0.003697     -0.002810
     -4.23916      2.38595      9.24449        -0.045258     -0.033023     -0.043892
      1.27591     -1.85808      4.83819        -0.034265      0.009607      0.000024
      0.25577     -1.70182      5.21207        -0.008317      0.007517     -0.001514
      1.25428     -2.25414      3.82015        -0.009238      0.001402      0.000212
      1.83076     -2.52792      5.50276        -0.012605      0.000338      0.001400
     -5.04047     -1.76809      9.70597        -0.003319      0.005101     -0.000100
     -4.19599     -3.37513      7.78769         0.002213      0.003175      0.003481
     -3.33195     -0.85808      7.88144         0.000334      0.005051      0.003072
     -1.69474      0.07993      9.78831         0.005050      0.000567      0.000773
     -1.72245      1.33086      2.42795         0.004324      0.001573     -0.002587
     -1.67258      1.09585      7.34327         0.006974     -0.000078      0.001845
     -1.07841      1.92258      4.89552         0.000622     -0.003433     -0.001469
     -0.79127      3.53479      6.96664        -0.003465      0.000450     -0.003770
     -0.73931     -1.37383      7.75629        -0.001271     -0.003090      0.000090
     -0.52173     -1.06042     11.93485         0.002089      0.000953      0.003072
     -4.68616      1.52048      9.84527         0.039282     -0.029267      0.037075
      0.78793     -3.48790      7.71480         0.003753      0.001449     -0.000262
      0.86278      5.54405      6.63063         0.004447     -0.006595     -0.005721
      0.77993      1.10540      3.14882         0.003347      0.002761     -0.001763
      0.85305     -1.86045      9.84013        -0.001307      0.000411      0.001104
      0.89294      1.46135      6.61903         0.005581      0.007279     -0.004348
      1.53475     -4.92326      9.80779         0.005891      0.003221     -0.001468
      1.91994     -1.09266      7.57357        -0.002173      0.005623      0.002225
      1.98546     -0.55245      4.84714        -0.011094     -0.005132      0.000633
     -2.10593      1.02746     12.22260        -0.006357     -0.002304     -0.002147
     -5.83808     -1.32297      7.22176         0.002970      0.003453     -0.001865
     -1.70369      6.01329      7.14002         0.006026      0.000665      0.004431
      3.40284      1.22904      3.48190         0.000099      0.000419      0.012771
      3.72168      0.90594      6.57957         0.003969     -0.000358     -0.004492
      4.56960      3.38608      6.99451         0.004527      0.000648      0.000647
     -4.59791     -1.83369      8.14238         0.001844      0.006016      0.002294
     -1.85256     -0.27123      8.19837         0.004846      0.000787      0.002592
     -1.85260     -0.32562     11.35932         0.002557     -0.003113     -0.000403
     -0.65367      5.03450      6.36522         0.002147      0.001526     -0.002006
     -0.61480      1.97993      6.46498         0.004836      0.001843     -0.003418
     -0.57148      1.98143      3.35495         0.005179      0.002783     -0.001183
      0.73261     -1.93573      8.22947         0.000429      0.002281      0.001740
      0.76034     -1.94203     11.44698         0.003253      0.002584      0.002353
      0.92219     -4.98839      8.31196         0.000293      0.001855      0.000894
      2.12543      0.27191      3.36044         0.001583     -0.000566      0.006722
      4.96576      1.88283      6.45643         0.006906      0.001925     -0.004230
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25072953 eV

  ML energy  without entropy=     -320.25072953  ML energy(sigma->0) =     -320.25072953

      MLFF:  cpu time      0.0098: real time      0.0237
     LOOP+:  cpu time      0.0098: real time      0.0237

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.58434032 E(eV): -.32025073E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      882  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71617   -14.41141   -12.50141     0.93355    -0.58296     0.30745
  in kB     -27.31341   -28.69785   -24.89442     1.85901    -1.16086     0.61222
  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.   -27.313     -28.698     -24.894       1.859      -1.161       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)
 -----------------------------------------------------------------------------------
      2.14553      0.27629      6.56945         0.003289      0.003649     -0.002790
     -4.23980      2.38549      9.24387        -0.044840     -0.032847     -0.043609
      1.27543     -1.85795      4.83819        -0.034227      0.009630      0.000027
      0.25530     -1.70141      5.21198        -0.008303      0.007518     -0.001500
      1.25377     -2.25407      3.82016        -0.009234      0.001414      0.000209
      1.83006     -2.52791      5.50284        -0.012586      0.000345      0.001390
     -5.04051     -1.76804      9.70597        -0.003301      0.005076     -0.000095
     -4.19597     -3.37510      7.78773         0.002205      0.003160      0.003461
     -3.33195     -0.85803      7.88147         0.000335      0.005024      0.003066
     -1.69468      0.07993      9.78832         0.005027      0.000573      0.000777
     -1.72240      1.33088      2.42792         0.004293      0.001569     -0.002568
     -1.67251      1.09585      7.34329         0.006945     -0.000092      0.001820
     -1.07840      1.92254      4.89551         0.000665     -0.003449     -0.001472
     -0.79131      3.53480      6.96661        -0.003440      0.000429     -0.003765
     -0.73933     -1.37387      7.75629        -0.001263     -0.003071      0.000111
     -0.52171     -1.06041     11.93488         0.002082      0.000954      0.003053
     -4.68575      1.52017      9.84567         0.039147     -0.028943      0.036732
      0.78797     -3.48789      7.71480         0.003676      0.001423     -0.000248
      0.86283      5.54398      6.63057         0.004429     -0.006568     -0.005696
      0.77997      1.10543      3.14880         0.003341      0.002753     -0.001826
      0.85303     -1.86044      9.84014        -0.001274      0.000414      0.001101
      0.89299      1.46143      6.61898         0.005570      0.007236     -0.004297
      1.53481     -4.92323      9.80777         0.005864      0.003220     -0.001454
      1.91992     -1.09260      7.57359        -0.002159      0.005559      0.002195
      1.98534     -0.55250      4.84715        -0.011100     -0.005088      0.000633
     -2.10600      1.02743     12.22258        -0.006334     -0.002301     -0.002117
     -5.83804     -1.32293      7.22174         0.002955      0.003432     -0.001848
     -1.70362      6.01330      7.14006         0.006000      0.000629      0.004429
      3.40284      1.22905      3.48203         0.000102      0.000371      0.012752
      3.72172      0.90593      6.57952         0.003952     -0.000374     -0.004483
      4.56965      3.38609      6.99452         0.004488      0.000646      0.000644
     -4.59789     -1.83365      8.14239         0.001838      0.005985      0.002291
     -1.85253     -0.27122      8.19839         0.004823      0.000788      0.002595
     -1.85258     -0.32564     11.35932         0.002542     -0.003095     -0.000391
     -0.65366      5.03451      6.36521         0.002147      0.001492     -0.001990
     -0.61477      1.97995      6.46496         0.004844      0.001801     -0.003407
     -0.57145      1.98144      3.35495         0.005171      0.002762     -0.001210
      0.73262     -1.93572      8.22948         0.000423      0.002249      0.001740
      0.76036     -1.94201     11.44699         0.003239      0.002572      0.002343
      0.92219     -4.98838      8.31197         0.000264      0.001823      0.000918
      2.12544      0.27191      3.36048         0.001552     -0.000589      0.006686
      4.96581      1.88284      6.45640         0.006856      0.001919     -0.004206
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25089275 eV

  ML energy  without entropy=     -320.25089275  ML energy(sigma->0) =     -320.25089275

      MLFF:  cpu time      0.0098: real time      0.0200
     LOOP+:  cpu time      0.0098: real time      0.0200

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.58606297 E(eV): -.32025089E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      883  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71987   -14.41713   -12.50136     0.93012    -0.58218     0.30830
  in kB     -27.32078   -28.70924   -24.89431     1.85218    -1.15931     0.61392
  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.   -27.321     -28.709     -24.894       1.852      -1.159       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)
 -----------------------------------------------------------------------------------
      2.14555      0.27632      6.56944         0.003278      0.003602     -0.002770
     -4.24044      2.38503      9.24325        -0.044423     -0.032669     -0.043326
      1.27496     -1.85781      4.83819        -0.034190      0.009653      0.000031
      0.25484     -1.70099      5.21189        -0.008289      0.007520     -0.001487
      1.25325     -2.25399      3.82017        -0.009230      0.001425      0.000207
      1.82936     -2.52789      5.50292        -0.012566      0.000353      0.001380
     -5.04054     -1.76799      9.70596        -0.003283      0.005051     -0.000090
     -4.19595     -3.37507      7.78776         0.002197      0.003146      0.003442
     -3.33195     -0.85798      7.88150         0.000336      0.004997      0.003060
     -1.69463      0.07994      9.78833         0.005004      0.000579      0.000780
     -1.72236      1.33090      2.42789         0.004262      0.001565     -0.002549
     -1.67244      1.09585      7.34331         0.006916     -0.000107      0.001795
     -1.07840      1.92251      4.89549         0.000708     -0.003465     -0.001474
     -0.79135      3.53480      6.96657        -0.003415      0.000409     -0.003760
     -0.73934     -1.37390      7.75629        -0.001256     -0.003053      0.000131
     -0.52169     -1.06040     11.93491         0.002075      0.000954      0.003034
     -4.68533      1.51986      9.84606         0.039011     -0.028621      0.036389
      0.78801     -3.48787      7.71480         0.003599      0.001398     -0.000234
      0.86287      5.54391      6.63051         0.004411     -0.006541     -0.005671
      0.78000      1.10546      3.14878         0.003336      0.002746     -0.001889
      0.85302     -1.86044      9.84015        -0.001242      0.000417      0.001098
      0.89305      1.46151      6.61893         0.005558      0.007193     -0.004245
      1.53487     -4.92319      9.80776         0.005837      0.003220     -0.001440
      1.91989     -1.09254      7.57362        -0.002146      0.005495      0.002165
      1.98523     -0.55256      4.84716        -0.011106     -0.005044      0.000633
     -2.10607      1.02741     12.22255        -0.006311     -0.002298     -0.002086
     -5.83801     -1.32289      7.22172         0.002939      0.003411     -0.001830
     -1.70356      6.01331      7.14011         0.005974      0.000594      0.004427
      3.40284      1.22905      3.48216         0.000105      0.000323      0.012732
      3.72176      0.90593      6.57947         0.003936     -0.000389     -0.004475
      4.56970      3.38609      6.99453         0.004449      0.000644      0.000641
     -4.59788     -1.83361      8.14241         0.001831      0.005954      0.002288
     -1.85251     -0.27122      8.19840         0.004801      0.000789      0.002597
     -1.85257     -0.32565     11.35932         0.002527     -0.003076     -0.000379
     -0.65364      5.03452      6.36519         0.002148      0.001458     -0.001974
     -0.61475      1.97996      6.46494         0.004851      0.001760     -0.003396
     -0.57142      1.98146      3.35494         0.005163      0.002741     -0.001236
      0.73262     -1.93570      8.22949         0.000416      0.002217      0.001740
      0.76038     -1.94200     11.44701         0.003226      0.002560      0.002332
      0.92219     -4.98836      8.31197         0.000235      0.001790      0.000941
      2.12545      0.27191      3.36052         0.001522     -0.000611      0.006650
      4.96585      1.88285      6.45638         0.006806      0.001912     -0.004183
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25105477 eV

  ML energy  without entropy=     -320.25105477  ML energy(sigma->0) =     -320.25105477

      MLFF:  cpu time      0.0097: real time      0.0144
     LOOP+:  cpu time      0.0097: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.58778471 E(eV): -.32025105E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      884  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72356   -14.42281   -12.50129     0.92670    -0.58140     0.30914
  in kB     -27.32811   -28.72056   -24.89419     1.84536    -1.15775     0.61561
  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.   -27.328     -28.720     -24.894       1.845      -1.158       0.616
  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)
 -----------------------------------------------------------------------------------
      2.14557      0.27634      6.56942         0.003268      0.003555     -0.002750
     -4.24108      2.38457      9.24264        -0.044007     -0.032491     -0.043042
      1.27448     -1.85768      4.83819        -0.034153      0.009678      0.000033
      0.25438     -1.70057      5.21181        -0.008274      0.007521     -0.001473
      1.25274     -2.25392      3.82019        -0.009227      0.001437      0.000205
      1.82866     -2.52787      5.50300        -0.012546      0.000360      0.001369
     -5.04058     -1.76793      9.70596        -0.003266      0.005026     -0.000084
     -4.19592     -3.37503      7.78780         0.002189      0.003132      0.003422
     -3.33194     -0.85793      7.88153         0.000337      0.004971      0.003055
     -1.69458      0.07995      9.78834         0.004982      0.000585      0.000784
     -1.72231      1.33091      2.42787         0.004232      0.001560     -0.002529
     -1.67236      1.09585      7.34333         0.006887     -0.000121      0.001770
     -1.07839      1.92247      4.89548         0.000751     -0.003480     -0.001476
     -0.79138      3.53481      6.96653        -0.003391      0.000388     -0.003755
     -0.73935     -1.37393      7.75629        -0.001248     -0.003034      0.000152
     -0.52167     -1.06039     11.93494         0.002068      0.000954      0.003015
     -4.68492      1.51955      9.84645         0.038874     -0.028302      0.036046
      0.78805     -3.48785      7.71479         0.003522      0.001372     -0.000221
      0.86292      5.54384      6.63045         0.004393     -0.006514     -0.005646
      0.78004      1.10549      3.14877         0.003330      0.002739     -0.001952
      0.85300     -1.86043      9.84017        -0.001210      0.000419      0.001094
      0.89311      1.46158      6.61889         0.005547      0.007150     -0.004192
      1.53493     -4.92316      9.80774         0.005810      0.003219     -0.001426
      1.91987     -1.09248      7.57364        -0.002133      0.005431      0.002135
      1.98511     -0.55261      4.84716        -0.011111     -0.004999      0.000634
     -2.10613      1.02738     12.22253        -0.006287     -0.002296     -0.002056
     -5.83798     -1.32286      7.22170         0.002924      0.003390     -0.001813
     -1.70350      6.01332      7.14015         0.005948      0.000558      0.004425
      3.40284      1.22906      3.48229         0.000108      0.000276      0.012711
      3.72180      0.90593      6.57943         0.003920     -0.000405     -0.004466
      4.56974      3.38610      6.99453         0.004411      0.000641      0.000637
     -4.59787     -1.83358      8.14242         0.001824      0.005922      0.002285
     -1.85248     -0.27121      8.19842         0.004778      0.000790      0.002600
     -1.85255     -0.32567     11.35932         0.002513     -0.003058     -0.000367
     -0.65363      5.03453      6.36518         0.002148      0.001424     -0.001958
     -0.61472      1.97997      6.46492         0.004858      0.001719     -0.003384
     -0.57139      1.98148      3.35493         0.005155      0.002721     -0.001262
      0.73262     -1.93569      8.22950         0.000409      0.002185      0.001739
      0.76040     -1.94198     11.44702         0.003212      0.002547      0.002322
      0.92220     -4.98835      8.31198         0.000207      0.001758      0.000965
      2.12546      0.27190      3.36056         0.001491     -0.000633      0.006614
      4.96589      1.88286      6.45635         0.006756      0.001905     -0.004159
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25121558 eV

  ML energy  without entropy=     -320.25121558  ML energy(sigma->0) =     -320.25121558

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.58950552 E(eV): -.32025122E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      885  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72723   -14.42847   -12.50123     0.92328    -0.58062     0.30999
  in kB     -27.33542   -28.73183   -24.89405     1.83855    -1.15620     0.61729
  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.   -27.335     -28.732     -24.894       1.839      -1.156       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)
 -----------------------------------------------------------------------------------
      2.14559      0.27636      6.56940         0.003257      0.003508     -0.002729
     -4.24171      2.38411      9.24202        -0.043591     -0.032312     -0.042759
      1.27400     -1.85755      4.83819        -0.034116      0.009703      0.000033
      0.25391     -1.70015      5.21172        -0.008260      0.007523     -0.001460
      1.25222     -2.25384      3.82020        -0.009223      0.001450      0.000205
      1.82795     -2.52785      5.50308        -0.012526      0.000368      0.001359
     -5.04061     -1.76788      9.70596        -0.003248      0.005001     -0.000079
     -4.19590     -3.37500      7.78784         0.002181      0.003117      0.003403
     -3.33194     -0.85787      7.88157         0.000338      0.004944      0.003050
     -1.69453      0.07995      9.78835         0.004959      0.000591      0.000787
     -1.72227      1.33093      2.42784         0.004201      0.001556     -0.002510
     -1.67229      1.09585      7.34335         0.006858     -0.000136      0.001746
     -1.07838      1.92243      4.89546         0.000794     -0.003496     -0.001478
     -0.79142      3.53481      6.96649        -0.003366      0.000368     -0.003750
     -0.73937     -1.37396      7.75629        -0.001241     -0.003016      0.000172
     -0.52165     -1.06038     11.93497         0.002061      0.000954      0.002995
     -4.68451      1.51924      9.84684         0.038734     -0.027984      0.035704
      0.78809     -3.48784      7.71479         0.003446      0.001346     -0.000207
      0.86297      5.54377      6.63039         0.004375     -0.006487     -0.005621
      0.78007      1.10552      3.14875         0.003325      0.002732     -0.002014
      0.85299     -1.86043      9.84018        -0.001178      0.000422      0.001091
      0.89317      1.46166      6.61884         0.005535      0.007107     -0.004140
      1.53499     -4.92313      9.80773         0.005782      0.003218     -0.001412
      1.91985     -1.09242      7.57366        -0.002119      0.005368      0.002105
      1.98500     -0.55266      4.84717        -0.011115     -0.004954      0.000634
     -2.10620      1.02736     12.22251        -0.006263     -0.002293     -0.002026
     -5.83795     -1.32282      7.22168         0.002909      0.003368     -0.001796
     -1.70343      6.01333      7.14020         0.005922      0.000524      0.004422
      3.40284      1.22906      3.48243         0.000111      0.000230      0.012689
      3.72184      0.90592      6.57938         0.003904     -0.000420     -0.004456
      4.56979      3.38611      6.99454         0.004372      0.000638      0.000634
     -4.59786     -1.83354      8.14243         0.001817      0.005891      0.002282
     -1.85245     -0.27121      8.19844         0.004756      0.000790      0.002602
     -1.85254     -0.32569     11.35931         0.002498     -0.003040     -0.000355
     -0.65362      5.03454      6.36517         0.002148      0.001390     -0.001942
     -0.61469      1.97998      6.46490         0.004864      0.001677     -0.003373
     -0.57136      1.98149      3.35493         0.005147      0.002700     -0.001287
      0.73262     -1.93568      8.22951         0.000403      0.002153      0.001738
      0.76042     -1.94197     11.44703         0.003199      0.002534      0.002312
      0.92220     -4.98834      8.31198         0.000179      0.001725      0.000988
      2.12547      0.27190      3.36060         0.001461     -0.000655      0.006577
      4.96593      1.88288      6.45633         0.006706      0.001898     -0.004134
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25137519 eV

  ML energy  without entropy=     -320.25137519  ML energy(sigma->0) =     -320.25137519

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.59122542 E(eV): -.32025138E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      886  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73088   -14.43410   -12.50115     0.91986    -0.57984     0.31083
  in kB     -27.34270   -28.74303   -24.89390     1.83175    -1.15465     0.61896
  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.   -27.342     -28.743     -24.894       1.832      -1.155       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)
 -----------------------------------------------------------------------------------
      2.14561      0.27639      6.56938         0.003247      0.003461     -0.002708
     -4.24234      2.38364      9.24141        -0.043177     -0.032132     -0.042477
      1.27352     -1.85741      4.83819        -0.034080      0.009729      0.000033
      0.25345     -1.69973      5.21164        -0.008245      0.007524     -0.001447
      1.25171     -2.25376      3.82021        -0.009219      0.001463      0.000205
      1.82725     -2.52783      5.50315        -0.012505      0.000375      0.001350
     -5.04065     -1.76782      9.70596        -0.003230      0.004975     -0.000074
     -4.19588     -3.37497      7.78787         0.002173      0.003103      0.003384
     -3.33194     -0.85782      7.88160         0.000339      0.004917      0.003045
     -1.69447      0.07996      9.78835         0.004937      0.000597      0.000791
     -1.72222      1.33095      2.42781         0.004170      0.001550     -0.002490
     -1.67222      1.09585      7.34336         0.006829     -0.000150      0.001721
     -1.07838      1.92240      4.89545         0.000837     -0.003511     -0.001479
     -0.79146      3.53482      6.96645        -0.003341      0.000347     -0.003745
     -0.73938     -1.37400      7.75629        -0.001233     -0.002998      0.000192
     -0.52162     -1.06037     11.93501         0.002055      0.000954      0.002976
     -4.68410      1.51893      9.84723         0.038593     -0.027669      0.035361
      0.78813     -3.48782      7.71479         0.003370      0.001321     -0.000194
      0.86301      5.54370      6.63033         0.004357     -0.006460     -0.005596
      0.78011      1.10555      3.14873         0.003319      0.002724     -0.002076
      0.85298     -1.86043      9.84019        -0.001146      0.000424      0.001088
      0.89323      1.46173      6.61880         0.005523      0.007064     -0.004087
      1.53506     -4.92309      9.80771         0.005755      0.003216     -0.001398
      1.91983     -1.09236      7.57369        -0.002106      0.005304      0.002075
      1.98488     -0.55272      4.84718        -0.011118     -0.004909      0.000635
     -2.10627      1.02734     12.22249        -0.006239     -0.002291     -0.001996
     -5.83792     -1.32278      7.22166         0.002893      0.003347     -0.001779
     -1.70337      6.01333      7.14025         0.005897      0.000489      0.004420
      3.40284      1.22906      3.48256         0.000114      0.000183      0.012667
      3.72189      0.90592      6.57933         0.003888     -0.000436     -0.004447
      4.56984      3.38611      6.99455         0.004334      0.000635      0.000631
     -4.59785     -1.83351      8.14245         0.001811      0.005859      0.002278
     -1.85242     -0.27120      8.19845         0.004733      0.000791      0.002604
     -1.85252     -0.32571     11.35931         0.002484     -0.003022     -0.000343
     -0.65361      5.03454      6.36516         0.002148      0.001357     -0.001925
     -0.61466      1.97999      6.46488         0.004871      0.001636     -0.003361
     -0.57133      1.98151      3.35492         0.005140      0.002680     -0.001312
      0.73263     -1.93566      8.22952         0.000396      0.002120      0.001738
      0.76044     -1.94195     11.44705         0.003185      0.002522      0.002301
      0.92220     -4.98833      8.31199         0.000152      0.001693      0.001010
      2.12548      0.27190      3.36064         0.001432     -0.000675      0.006540
      4.96597      1.88289      6.45630         0.006657      0.001890     -0.004110
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25153360 eV

  ML energy  without entropy=     -320.25153360  ML energy(sigma->0) =     -320.25153360

      MLFF:  cpu time      0.0097: real time      0.0214
     LOOP+:  cpu time      0.0097: real time      0.0214

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.59294440 E(eV): -.32025153E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      887  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73452   -14.43970   -12.50107     0.91645    -0.57906     0.31166
  in kB     -27.34995   -28.75418   -24.89374     1.82495    -1.15310     0.62063
  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.   -27.350     -28.754     -24.894       1.825      -1.153       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)
 -----------------------------------------------------------------------------------
      2.14563      0.27641      6.56937         0.003236      0.003414     -0.002687
     -4.24296      2.38319      9.24080        -0.042763     -0.031951     -0.042194
      1.27304     -1.85728      4.83819        -0.034044      0.009756      0.000033
      0.25298     -1.69931      5.21156        -0.008230      0.007526     -0.001434
      1.25119     -2.25368      3.82022        -0.009215      0.001476      0.000204
      1.82654     -2.52781      5.50323        -0.012485      0.000382      0.001340
     -5.04068     -1.76777      9.70596        -0.003213      0.004950     -0.000069
     -4.19585     -3.37493      7.78791         0.002165      0.003089      0.003364
     -3.33193     -0.85777      7.88163         0.000340      0.004891      0.003040
     -1.69442      0.07996      9.78836         0.004915      0.000603      0.000794
     -1.72218      1.33096      2.42779         0.004139      0.001545     -0.002471
     -1.67214      1.09585      7.34338         0.006800     -0.000164      0.001696
     -1.07837      1.92236      4.89543         0.000880     -0.003527     -0.001481
     -0.79149      3.53482      6.96641        -0.003316      0.000327     -0.003739
     -0.73939     -1.37403      7.75629        -0.001226     -0.002980      0.000212
     -0.52160     -1.06036     11.93504         0.002048      0.000953      0.002957
     -4.68369      1.51863      9.84761         0.038450     -0.027357      0.035020
      0.78817     -3.48781      7.71479         0.003295      0.001295     -0.000180
      0.86306      5.54364      6.63027         0.004339     -0.006432     -0.005571
      0.78014      1.10558      3.14871         0.003314      0.002717     -0.002138
      0.85296     -1.86042      9.84020        -0.001114      0.000426      0.001084
      0.89329      1.46181      6.61875         0.005511      0.007021     -0.004035
      1.53512     -4.92306      9.80770         0.005728      0.003215     -0.001384
      1.91980     -1.09230      7.57371        -0.002092      0.005241      0.002045
      1.98476     -0.55277      4.84718        -0.011120     -0.004862      0.000635
     -2.10633      1.02731     12.22246        -0.006215     -0.002288     -0.001967
     -5.83789     -1.32275      7.22164         0.002878      0.003325     -0.001762
     -1.70331      6.01334      7.14029         0.005871      0.000455      0.004417
      3.40284      1.22907      3.48270         0.000117      0.000138      0.012644
      3.72193      0.90592      6.57928         0.003872     -0.000451     -0.004437
      4.56989      3.38612      6.99455         0.004296      0.000632      0.000627
     -4.59784     -1.83347      8.14246         0.001804      0.005828      0.002275
     -1.85239     -0.27120      8.19847         0.004711      0.000791      0.002607
     -1.85251     -0.32573     11.35931         0.002469     -0.003004     -0.000332
     -0.65359      5.03455      6.36515         0.002148      0.001323     -0.001909
     -0.61463      1.98000      6.46486         0.004878      0.001595     -0.003349
     -0.57130      1.98153      3.35491         0.005133      0.002660     -0.001337
      0.73263     -1.93565      8.22953         0.000389      0.002088      0.001737
      0.76046     -1.94194     11.44706         0.003171      0.002509      0.002291
      0.92220     -4.98832      8.31199         0.000125      0.001661      0.001033
      2.12549      0.27189      3.36068         0.001403     -0.000695      0.006503
      4.96601      1.88290      6.45628         0.006608      0.001883     -0.004085
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25169083 eV

  ML energy  without entropy=     -320.25169083  ML energy(sigma->0) =     -320.25169083

      MLFF:  cpu time      0.0097: real time      0.0189
     LOOP+:  cpu time      0.0097: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.59466246 E(eV): -.32025169E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      888  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73815   -14.44526   -12.50098     0.91304    -0.57829     0.31250
  in kB     -27.35716   -28.76527   -24.89356     1.81816    -1.15156     0.62229
  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.   -27.357     -28.765     -24.893       1.818      -1.152       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)
 -----------------------------------------------------------------------------------
      2.14565      0.27643      6.56935         0.003226      0.003368     -0.002665
     -4.24359      2.38273      9.24019        -0.042351     -0.031770     -0.041912
      1.27256     -1.85714      4.83819        -0.034006      0.009783      0.000034
      0.25251     -1.69889      5.21147        -0.008216      0.007528     -0.001421
      1.25067     -2.25360      3.82023        -0.009212      0.001489      0.000203
      1.82583     -2.52779      5.50331        -0.012465      0.000389      0.001330
     -5.04072     -1.76772      9.70596        -0.003196      0.004924     -0.000064
     -4.19583     -3.37490      7.78795         0.002157      0.003075      0.003345
     -3.33193     -0.85771      7.88166         0.000341      0.004864      0.003035
     -1.69437      0.07997      9.78837         0.004893      0.000608      0.000797
     -1.72213      1.33098      2.42776         0.004107      0.001540     -0.002453
     -1.67207      1.09584      7.34340         0.006770     -0.000179      0.001672
     -1.07836      1.92233      4.89542         0.000923     -0.003542     -0.001482
     -0.79153      3.53482      6.96637        -0.003291      0.000307     -0.003734
     -0.73941     -1.37406      7.75630        -0.001218     -0.002963      0.000232
     -0.52158     -1.06035     11.93507         0.002041      0.000953      0.002938
     -4.68328      1.51833      9.84800         0.038305     -0.027046      0.034678
      0.78821     -3.48780      7.71478         0.003221      0.001270     -0.000167
      0.86311      5.54357      6.63021         0.004321     -0.006405     -0.005546
      0.78018      1.10560      3.14869         0.003309      0.002709     -0.002199
      0.85295     -1.86042      9.84021        -0.001083      0.000428      0.001081
      0.89335      1.46189      6.61871         0.005500      0.006978     -0.003982
      1.53518     -4.92303      9.80768         0.005701      0.003213     -0.001369
      1.91978     -1.09225      7.57373        -0.002079      0.005177      0.002016
      1.98465     -0.55282      4.84719        -0.011122     -0.004816      0.000635
     -2.10640      1.02729     12.22244        -0.006190     -0.002285     -0.001937
     -5.83786     -1.32271      7.22162         0.002863      0.003303     -0.001745
     -1.70324      6.01334      7.14034         0.005845      0.000421      0.004414
      3.40284      1.22907      3.48283         0.000121      0.000092      0.012621
      3.72197      0.90591      6.57924         0.003857     -0.000467     -0.004427
      4.56993      3.38613      6.99456         0.004258      0.000629      0.000624
     -4.59783     -1.83343      8.14247         0.001797      0.005796      0.002272
     -1.85236     -0.27119      8.19848         0.004688      0.000791      0.002609
     -1.85249     -0.32575     11.35931         0.002455     -0.002986     -0.000320
     -0.65358      5.03456      6.36513         0.002148      0.001289     -0.001893
     -0.61460      1.98001      6.46484         0.004884      0.001554     -0.003336
     -0.57127      1.98154      3.35490         0.005126      0.002640     -0.001361
      0.73263     -1.93564      8.22954         0.000383      0.002055      0.001736
      0.76048     -1.94192     11.44708         0.003158      0.002495      0.002281
      0.92220     -4.98831      8.31200         0.000098      0.001629      0.001055
      2.12550      0.27189      3.36072         0.001374     -0.000715      0.006466
      4.96605      1.88291      6.45625         0.006560      0.001875     -0.004060
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25184687 eV

  ML energy  without entropy=     -320.25184687  ML energy(sigma->0) =     -320.25184687

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.59637962 E(eV): -.32025185E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      889  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74175   -14.45080   -12.50088     0.90963    -0.57751     0.31333
  in kB     -27.36434   -28.77629   -24.89336     1.81138    -1.15001     0.62394
  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.   -27.364     -28.776     -24.893       1.811      -1.150       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)
 -----------------------------------------------------------------------------------
      2.14567      0.27645      6.56933         0.003216      0.003322     -0.002643
     -4.24420      2.38227      9.23959        -0.041939     -0.031588     -0.041630
      1.27208     -1.85700      4.83819        -0.033968      0.009810      0.000036
      0.25205     -1.69846      5.21139        -0.008202      0.007531     -0.001407
      1.25015     -2.25352      3.82024        -0.009208      0.001502      0.000201
      1.82512     -2.52777      5.50339        -0.012444      0.000397      0.001319
     -5.04075     -1.76767      9.70596        -0.003178      0.004899     -0.000059
     -4.19581     -3.37487      7.78798         0.002149      0.003060      0.003326
     -3.33193     -0.85766      7.88170         0.000341      0.004838      0.003030
     -1.69431      0.07998      9.78838         0.004871      0.000614      0.000801
     -1.72209      1.33100      2.42773         0.004075      0.001535     -0.002435
     -1.67200      1.09584      7.34342         0.006740     -0.000193      0.001647
     -1.07835      1.92229      4.89540         0.000965     -0.003557     -0.001483
     -0.79157      3.53483      6.96633        -0.003265      0.000287     -0.003728
     -0.73942     -1.37409      7.75630        -0.001211     -0.002945      0.000252
     -0.52156     -1.06034     11.93510         0.002034      0.000952      0.002919
     -4.68287      1.51803      9.84838         0.038158     -0.026738      0.034337
      0.78824     -3.48778      7.71478         0.003147      0.001245     -0.000154
      0.86315      5.54350      6.63015         0.004303     -0.006378     -0.005521
      0.78021      1.10563      3.14867         0.003303      0.002702     -0.002260
      0.85294     -1.86041      9.84022        -0.001052      0.000429      0.001077
      0.89340      1.46196      6.61866         0.005487      0.006935     -0.003928
      1.53524     -4.92299      9.80767         0.005674      0.003211     -0.001355
      1.91976     -1.09219      7.57375        -0.002066      0.005114      0.001986
      1.98453     -0.55288      4.84720        -0.011123     -0.004769      0.000635
     -2.10647      1.02726     12.22242        -0.006165     -0.002283     -0.001907
     -5.83783     -1.32268      7.22160         0.002848      0.003281     -0.001729
     -1.70318      6.01335      7.14039         0.005819      0.000387      0.004411
      3.40284      1.22907      3.48297         0.000124      0.000047      0.012597
      3.72201      0.90591      6.57919         0.003841     -0.000482     -0.004417
      4.56998      3.38613      6.99457         0.004220      0.000625      0.000621
     -4.59782     -1.83340      8.14249         0.001790      0.005765      0.002270
     -1.85233     -0.27119      8.19850         0.004665      0.000792      0.002611
     -1.85248     -0.32577     11.35931         0.002441     -0.002968     -0.000308
     -0.65357      5.03457      6.36512         0.002148      0.001256     -0.001877
     -0.61457      1.98002      6.46482         0.004890      0.001513     -0.003323
     -0.57124      1.98156      3.35490         0.005119      0.002619     -0.001385
      0.73263     -1.93562      8.22955         0.000376      0.002023      0.001735
      0.76050     -1.94191     11.44709         0.003144      0.002482      0.002270
      0.92220     -4.98830      8.31200         0.000072      0.001598      0.001076
      2.12551      0.27188      3.36076         0.001346     -0.000734      0.006428
      4.96609      1.88292      6.45623         0.006512      0.001866     -0.004035
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25200173 eV

  ML energy  without entropy=     -320.25200173  ML energy(sigma->0) =     -320.25200173

      MLFF:  cpu time      0.0098: real time      0.0240
     LOOP+:  cpu time      0.0098: real time      0.0240

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.59809588 E(eV): -.32025200E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      890  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74534   -14.45630   -12.50077     0.90623    -0.57674     0.31416
  in kB     -27.37149   -28.78725   -24.89315     1.80460    -1.14848     0.62559
  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.   -27.371     -28.787     -24.893       1.805      -1.148       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)
 -----------------------------------------------------------------------------------
      2.14569      0.27647      6.56931         0.003206      0.003276     -0.002621
     -4.24482      2.38181      9.23898        -0.041529     -0.031405     -0.041348
      1.27159     -1.85687      4.83819        -0.033929      0.009837      0.000039
      0.25158     -1.69803      5.21131        -0.008187      0.007533     -0.001395
      1.24962     -2.25343      3.82026        -0.009204      0.001516      0.000199
      1.82441     -2.52775      5.50346        -0.012424      0.000404      0.001309
     -5.04078     -1.76761      9.70596        -0.003161      0.004873     -0.000053
     -4.19579     -3.37483      7.78802         0.002141      0.003046      0.003306
     -3.33192     -0.85761      7.88173         0.000342      0.004811      0.003025
     -1.69426      0.07998      9.78839         0.004849      0.000620      0.000804
     -1.72204      1.33101      2.42771         0.004042      0.001530     -0.002417
     -1.67193      1.09584      7.34344         0.006711     -0.000207      0.001623
     -1.07835      1.92225      4.89539         0.001008     -0.003572     -0.001484
     -0.79160      3.53483      6.96629        -0.003240      0.000267     -0.003722
     -0.73943     -1.37412      7.75630        -0.001204     -0.002928      0.000272
     -0.52154     -1.06033     11.93513         0.002027      0.000951      0.002900
     -4.68245      1.51773      9.84875         0.038010     -0.026432      0.033997
      0.78828     -3.48777      7.71478         0.003073      0.001219     -0.000141
      0.86320      5.54343      6.63009         0.004285     -0.006351     -0.005496
      0.78025      1.10566      3.14865         0.003298      0.002694     -0.002321
      0.85292     -1.86041      9.84023        -0.001021      0.000431      0.001074
      0.89346      1.46204      6.61862         0.005475      0.006892     -0.003875
      1.53530     -4.92296      9.80765         0.005646      0.003209     -0.001341
      1.91973     -1.09213      7.57378        -0.002052      0.005051      0.001957
      1.98441     -0.55293      4.84720        -0.011123     -0.004721      0.000635
     -2.10653      1.02724     12.22240        -0.006140     -0.002280     -0.001878
     -5.83780     -1.32264      7.22158         0.002832      0.003259     -0.001712
     -1.70312      6.01336      7.14043         0.005794      0.000353      0.004408
      3.40285      1.22908      3.48310         0.000128      0.000003      0.012572
      3.72205      0.90590      6.57914         0.003825     -0.000498     -0.004406
      4.57002      3.38614      6.99457         0.004182      0.000622      0.000618
     -4.59781     -1.83336      8.14250         0.001783      0.005733      0.002267
     -1.85230     -0.27118      8.19851         0.004643      0.000792      0.002613
     -1.85246     -0.32578     11.35930         0.002427     -0.002951     -0.000297
     -0.65355      5.03458      6.36511         0.002148      0.001223     -0.001862
     -0.61454      1.98003      6.46480         0.004896      0.001472     -0.003310
     -0.57121      1.98157      3.35489         0.005112      0.002599     -0.001409
      0.73264     -1.93561      8.22956         0.000370      0.001990      0.001734
      0.76052     -1.94189     11.44710         0.003131      0.002468      0.002259
      0.92220     -4.98829      8.31201         0.000047      0.001566      0.001098
      2.12552      0.27188      3.36080         0.001318     -0.000752      0.006390
      4.96613      1.88293      6.45620         0.006464      0.001858     -0.004009
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25215542 eV

  ML energy  without entropy=     -320.25215542  ML energy(sigma->0) =     -320.25215542

      MLFF:  cpu time      0.0108: real time      0.0121
     LOOP+:  cpu time      0.0108: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.59981124 E(eV): -.32025216E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      891  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74891   -14.46177   -12.50066     0.90283    -0.57597     0.31498
  in kB     -27.37861   -28.79814   -24.89291     1.79783    -1.14695     0.62723
  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.   -27.378     -28.798     -24.893       1.798      -1.147       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)
 -----------------------------------------------------------------------------------
      2.14571      0.27650      6.56930         0.003196      0.003231     -0.002598
     -4.24543      2.38136      9.23838        -0.041120     -0.031221     -0.041067
      1.27111     -1.85673      4.83819        -0.033890      0.009864      0.000041
      0.25111     -1.69760      5.21123        -0.008173      0.007536     -0.001382
      1.24910     -2.25335      3.82027        -0.009201      0.001530      0.000197
      1.82370     -2.52773      5.50354        -0.012404      0.000412      0.001299
     -5.04082     -1.76756      9.70596        -0.003144      0.004847     -0.000048
     -4.19576     -3.37480      7.78805         0.002133      0.003031      0.003287
     -3.33192     -0.85756      7.88176         0.000342      0.004784      0.003020
     -1.69421      0.07999      9.78840         0.004827      0.000625      0.000807
     -1.72200      1.33103      2.42768         0.004010      0.001526     -0.002399
     -1.67185      1.09584      7.34346         0.006681     -0.000222      0.001598
     -1.07834      1.92221      4.89537         0.001051     -0.003586     -0.001485
     -0.79164      3.53484      6.96625        -0.003215      0.000247     -0.003716
     -0.73945     -1.37416      7.75630        -0.001197     -0.002910      0.000292
     -0.52152     -1.06032     11.93517         0.002020      0.000950      0.002881
     -4.68204      1.51744      9.84913         0.037861     -0.026129      0.033657
      0.78832     -3.48775      7.71478         0.003000      0.001194     -0.000128
      0.86325      5.54336      6.63003         0.004267     -0.006323     -0.005471
      0.78029      1.10569      3.14862         0.003292      0.002687     -0.002382
      0.85291     -1.86040      9.84025        -0.000990      0.000432      0.001070
      0.89352      1.46211      6.61858         0.005463      0.006849     -0.003821
      1.53536     -4.92292      9.80764         0.005619      0.003206     -0.001327
      1.91971     -1.09208      7.57380        -0.002039      0.004988      0.001927
      1.98429     -0.55298      4.84721        -0.011122     -0.004674      0.000635
     -2.10660      1.02721     12.22238        -0.006115     -0.002278     -0.001849
     -5.83777     -1.32261      7.22157         0.002817      0.003236     -0.001695
     -1.70305      6.01336      7.14048         0.005768      0.000320      0.004405
      3.40285      1.22908      3.48324         0.000132     -0.000041      0.012547
      3.72209      0.90590      6.57909         0.003810     -0.000513     -0.004395
      4.57007      3.38615      6.99458         0.004144      0.000618      0.000614
     -4.59780     -1.83333      8.14252         0.001776      0.005701      0.002264
     -1.85227     -0.27118      8.19853         0.004620      0.000791      0.002615
     -1.85245     -0.32580     11.35930         0.002414     -0.002933     -0.000286
     -0.65354      5.03459      6.36510         0.002148      0.001189     -0.001846
     -0.61451      1.98004      6.46478         0.004903      0.001432     -0.003297
     -0.57117      1.98159      3.35488         0.005105      0.002579     -0.001433
      0.73264     -1.93560      8.22957         0.000364      0.001958      0.001732
      0.76054     -1.94188     11.44712         0.003117      0.002454      0.002249
      0.92220     -4.98828      8.31202         0.000022      0.001535      0.001119
      2.12553      0.27188      3.36084         0.001291     -0.000770      0.006352
      4.96617      1.88294      6.45618         0.006417      0.001849     -0.003984
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25230794 eV

  ML energy  without entropy=     -320.25230794  ML energy(sigma->0) =     -320.25230794

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.60152570 E(eV): -.32025231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      892  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75247   -14.46721   -12.50053     0.89943    -0.57520     0.31580
  in kB     -27.38569   -28.80897   -24.89267     1.79107    -1.14542     0.62886
  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.   -27.385     -28.809     -24.893       1.791      -1.145       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)
 -----------------------------------------------------------------------------------
      2.14573      0.27652      6.56928         0.003187      0.003185     -0.002575
     -4.24604      2.38090      9.23778        -0.040711     -0.031037     -0.040786
      1.27062     -1.85659      4.83819        -0.033850      0.009892      0.000042
      0.25064     -1.69717      5.21114        -0.008158      0.007538     -0.001369
      1.24857     -2.25326      3.82028        -0.009197      0.001544      0.000196
      1.82298     -2.52771      5.50362        -0.012384      0.000419      0.001289
     -5.04085     -1.76751      9.70596        -0.003127      0.004821     -0.000043
     -4.19574     -3.37477      7.78809         0.002125      0.003017      0.003268
     -3.33191     -0.85750      7.88179         0.000343      0.004758      0.003016
     -1.69416      0.08000      9.78840         0.004806      0.000630      0.000810
     -1.72195      1.33105      2.42765         0.003977      0.001522     -0.002381
     -1.67178      1.09584      7.34348         0.006651     -0.000236      0.001574
     -1.07833      1.92218      4.89535         0.001094     -0.003601     -0.001486
     -0.79167      3.53484      6.96621        -0.003190      0.000227     -0.003710
     -0.73946     -1.37419      7.75630        -0.001190     -0.002893      0.000311
     -0.52149     -1.06031     11.93520         0.002013      0.000949      0.002862
     -4.68163      1.51715      9.84950         0.037710     -0.025828      0.033318
      0.78835     -3.48774      7.71478         0.002928      0.001169     -0.000116
      0.86329      5.54329      6.62997         0.004249     -0.006296     -0.005447
      0.78032      1.10572      3.14860         0.003286      0.002679     -0.002442
      0.85290     -1.86040      9.84026        -0.000960      0.000433      0.001066
      0.89358      1.46219      6.61853         0.005451      0.006806     -0.003768
      1.53542     -4.92289      9.80762         0.005592      0.003203     -0.001313
      1.91969     -1.09202      7.57382        -0.002025      0.004925      0.001898
      1.98417     -0.55303      4.84722        -0.011121     -0.004625      0.000636
     -2.10667      1.02719     12.22236        -0.006089     -0.002275     -0.001820
     -5.83773     -1.32257      7.22155         0.002802      0.003214     -0.001679
     -1.70299      6.01337      7.14053         0.005743      0.000287      0.004401
      3.40285      1.22908      3.48337         0.000135     -0.000084      0.012520
      3.72213      0.90589      6.57905         0.003795     -0.000529     -0.004384
      4.57012      3.38615      6.99459         0.004107      0.000615      0.000611
     -4.59778     -1.83329      8.14253         0.001768      0.005670      0.002261
     -1.85225     -0.27118      8.19855         0.004597      0.000791      0.002617
     -1.85243     -0.32582     11.35930         0.002400     -0.002916     -0.000275
     -0.65353      5.03459      6.36509         0.002148      0.001156     -0.001830
     -0.61448      1.98005      6.46476         0.004908      0.001391     -0.003284
     -0.57114      1.98161      3.35487         0.005097      0.002559     -0.001456
      0.73264     -1.93558      8.22958         0.000357      0.001925      0.001731
      0.76056     -1.94186     11.44713         0.003103      0.002439      0.002238
      0.92221     -4.98827      8.31202        -0.000002      0.001503      0.001140
      2.12553      0.27187      3.36088         0.001264     -0.000788      0.006313
      4.96621      1.88296      6.45615         0.006369      0.001840     -0.003959
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25245929 eV

  ML energy  without entropy=     -320.25245929  ML energy(sigma->0) =     -320.25245929

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.60323927 E(eV): -.32025246E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      893  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75601   -14.47262   -12.50040     0.89604    -0.57444     0.31662
  in kB     -27.39273   -28.81974   -24.89241     1.78431    -1.14390     0.63049
  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.   -27.392     -28.820     -24.892       1.784      -1.144       0.631
  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)
 -----------------------------------------------------------------------------------
      2.14575      0.27654      6.56926         0.003177      0.003140     -0.002551
     -4.24664      2.38045      9.23718        -0.040304     -0.030852     -0.040505
      1.27013     -1.85645      4.83819        -0.033811      0.009920      0.000043
      0.25017     -1.69674      5.21106        -0.008143      0.007541     -0.001356
      1.24804     -2.25318      3.82029        -0.009194      0.001558      0.000194
      1.82227     -2.52768      5.50369        -0.012363      0.000427      0.001279
     -5.04089     -1.76745      9.70596        -0.003110      0.004795     -0.000038
     -4.19572     -3.37474      7.78813         0.002117      0.003002      0.003249
     -3.33191     -0.85745      7.88183         0.000343      0.004732      0.003011
     -1.69410      0.08000      9.78841         0.004784      0.000636      0.000814
     -1.72191      1.33106      2.42763         0.003945      0.001518     -0.002362
     -1.67171      1.09584      7.34349         0.006621     -0.000250      0.001549
     -1.07832      1.92214      4.89534         0.001136     -0.003615     -0.001487
     -0.79171      3.53484      6.96617        -0.003164      0.000207     -0.003703
     -0.73947     -1.37422      7.75631        -0.001183     -0.002876      0.000331
     -0.52147     -1.06030     11.93523         0.002006      0.000947      0.002843
     -4.68122      1.51686      9.84987         0.037557     -0.025529      0.032980
      0.78839     -3.48773      7.71477         0.002856      0.001144     -0.000103
      0.86334      5.54322      6.62991         0.004232     -0.006268     -0.005422
      0.78036      1.10575      3.14858         0.003280      0.002671     -0.002502
      0.85289     -1.86039      9.84027        -0.000930      0.000434      0.001063
      0.89364      1.46226      6.61849         0.005438      0.006762     -0.003714
      1.53549     -4.92285      9.80761         0.005565      0.003200     -0.001299
      1.91967     -1.09196      7.57384        -0.002012      0.004862      0.001869
      1.98405     -0.55308      4.84722        -0.011119     -0.004577      0.000636
     -2.10673      1.02716     12.22234        -0.006064     -0.002273     -0.001791
     -5.83770     -1.32253      7.22153         0.002787      0.003191     -0.001663
     -1.70293      6.01337      7.14058         0.005717      0.000255      0.004397
      3.40285      1.22908      3.48351         0.000139     -0.000127      0.012494
      3.72218      0.90589      6.57900         0.003779     -0.000544     -0.004373
      4.57016      3.38616      6.99459         0.004069      0.000611      0.000608
     -4.59777     -1.83326      8.14254         0.001761      0.005638      0.002258
     -1.85222     -0.27117      8.19856         0.004575      0.000791      0.002619
     -1.85242     -0.32584     11.35930         0.002387     -0.002899     -0.000263
     -0.65351      5.03460      6.36507         0.002148      0.001123     -0.001814
     -0.61445      1.98006      6.46474         0.004914      0.001351     -0.003270
     -0.57111      1.98162      3.35486         0.005090      0.002539     -0.001480
      0.73264     -1.93557      8.22959         0.000351      0.001893      0.001730
      0.76058     -1.94184     11.44715         0.003089      0.002425      0.002227
      0.92221     -4.98826      8.31203        -0.000026      0.001472      0.001161
      2.12554      0.27187      3.36092         0.001238     -0.000805      0.006274
      4.96626      1.88297      6.45613         0.006322      0.001831     -0.003933
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25260948 eV

  ML energy  without entropy=     -320.25260948  ML energy(sigma->0) =     -320.25260948

      MLFF:  cpu time      0.0099: real time      0.0184
     LOOP+:  cpu time      0.0099: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.60495195 E(eV): -.32025261E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      894  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75953   -14.47799   -12.50026     0.89265    -0.57368     0.31743
  in kB     -27.39974   -28.83044   -24.89213     1.77756    -1.14238     0.63212
  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.   -27.399     -28.830     -24.892       1.778      -1.142       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)
 -----------------------------------------------------------------------------------
      2.14577      0.27656      6.56925         0.003168      0.003096     -0.002528
     -4.24724      2.37999      9.23658        -0.039899     -0.030667     -0.040225
      1.26965     -1.85630      4.83820        -0.033771      0.009948      0.000045
      0.24969     -1.69630      5.21098        -0.008128      0.007544     -0.001344
      1.24751     -2.25309      3.82030        -0.009190      0.001572      0.000193
      1.82155     -2.52766      5.50377        -0.012343      0.000434      0.001269
     -5.04092     -1.76740      9.70596        -0.003093      0.004769     -0.000032
     -4.19569     -3.37470      7.78816         0.002109      0.002988      0.003230
     -3.33191     -0.85740      7.88186         0.000344      0.004705      0.003007
     -1.69405      0.08001      9.78842         0.004763      0.000641      0.000817
     -1.72187      1.33108      2.42760         0.003913      0.001514     -0.002344
     -1.67163      1.09583      7.34351         0.006591     -0.000265      0.001525
     -1.07831      1.92210      4.89532         0.001179     -0.003630     -0.001488
     -0.79174      3.53485      6.96613        -0.003139      0.000187     -0.003697
     -0.73949     -1.37425      7.75631        -0.001176     -0.002859      0.000350
     -0.52145     -1.06029     11.93526         0.001999      0.000946      0.002825
     -4.68081      1.51657      9.85024         0.037403     -0.025233      0.032642
      0.78842     -3.48771      7.71477         0.002784      0.001119     -0.000091
      0.86339      5.54315      6.62985         0.004214     -0.006241     -0.005397
      0.78039      1.10578      3.14855         0.003274      0.002664     -0.002562
      0.85288     -1.86039      9.84028        -0.000900      0.000434      0.001059
      0.89370      1.46234      6.61845         0.005425      0.006719     -0.003660
      1.53555     -4.92282      9.80759         0.005537      0.003197     -0.001285
      1.91965     -1.09191      7.57386        -0.001998      0.004800      0.001840
      1.98393     -0.55313      4.84723        -0.011117     -0.004528      0.000636
     -2.10680      1.02714     12.22231        -0.006038     -0.002270     -0.001762
     -5.83767     -1.32250      7.22151         0.002772      0.003168     -0.001646
     -1.70287      6.01337      7.14062         0.005692      0.000222      0.004393
      3.40285      1.22908      3.48364         0.000143     -0.000170      0.012466
      3.72222      0.90588      6.57895         0.003764     -0.000560     -0.004361
      4.57021      3.38617      6.99460         0.004032      0.000607      0.000605
     -4.59776     -1.83322      8.14256         0.001754      0.005607      0.002256
     -1.85219     -0.27117      8.19858         0.004552      0.000791      0.002621
     -1.85240     -0.32586     11.35930         0.002373     -0.002882     -0.000252
     -0.65350      5.03461      6.36506         0.002148      0.001090     -0.001798
     -0.61442      1.98007      6.46472         0.004920      0.001310     -0.003255
     -0.57108      1.98164      3.35485         0.005083      0.002518     -0.001503
      0.73265     -1.93556      8.22960         0.000345      0.001860      0.001728
      0.76060     -1.94183     11.44716         0.003076      0.002410      0.002217
      0.92221     -4.98825      8.31204        -0.000050      0.001441      0.001182
      2.12555      0.27186      3.36096         0.001212     -0.000821      0.006235
      4.96629      1.88298      6.45610         0.006275      0.001822     -0.003908
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25275851 eV

  ML energy  without entropy=     -320.25275851  ML energy(sigma->0) =     -320.25275851

      MLFF:  cpu time      0.0113: real time      0.0114
     LOOP+:  cpu time      0.0113: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.60666375 E(eV): -.32025276E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      895  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76303   -14.48333   -12.50011     0.88926    -0.57292     0.31825
  in kB     -27.40671   -28.84108   -24.89183     1.77082    -1.14087     0.63373
  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.   -27.406     -28.841     -24.892       1.771      -1.141       0.634
  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)
 -----------------------------------------------------------------------------------
      2.14579      0.27658      6.56923         0.003158      0.003051     -0.002504
     -4.24784      2.37954      9.23599        -0.039494     -0.030481     -0.039946
      1.26916     -1.85616      4.83820        -0.033731      0.009977      0.000046
      0.24922     -1.69587      5.21090        -0.008113      0.007547     -0.001331
      1.24698     -2.25300      3.82031        -0.009186      0.001587      0.000192
      1.82083     -2.52764      5.50384        -0.012322      0.000441      0.001259
     -5.04096     -1.76735      9.70595        -0.003077      0.004742     -0.000027
     -4.19567     -3.37467      7.78820         0.002101      0.002973      0.003211
     -3.33190     -0.85735      7.88189         0.000344      0.004679      0.003003
     -1.69400      0.08002      9.78843         0.004742      0.000646      0.000820
     -1.72182      1.33110      2.42757         0.003882      0.001511     -0.002325
     -1.67156      1.09583      7.34353         0.006560     -0.000279      0.001501
     -1.07829      1.92206      4.89531         0.001222     -0.003644     -0.001488
     -0.79178      3.53485      6.96609        -0.003114      0.000168     -0.003690
     -0.73950     -1.37428      7.75631        -0.001169     -0.002842      0.000369
     -0.52143     -1.06028     11.93529         0.001992      0.000944      0.002806
     -4.68040      1.51629      9.85061         0.037248     -0.024939      0.032305
      0.78845     -3.48770      7.71477         0.002714      0.001094     -0.000079
      0.86343      5.54308      6.62979         0.004196     -0.006213     -0.005372
      0.78043      1.10581      3.14853         0.003268      0.002656     -0.002622
      0.85287     -1.86039      9.84029        -0.000870      0.000435      0.001055
      0.89376      1.46241      6.61841         0.005413      0.006676     -0.003605
      1.53561     -4.92278      9.80758         0.005510      0.003193     -0.001272
      1.91962     -1.09185      7.57388        -0.001985      0.004737      0.001811
      1.98381     -0.55319      4.84724        -0.011114     -0.004479      0.000636
     -2.10687      1.02712     12.22229        -0.006012     -0.002267     -0.001734
     -5.83764     -1.32246      7.22149         0.002756      0.003146     -0.001630
     -1.70280      6.01338      7.14067         0.005667      0.000190      0.004389
      3.40285      1.22908      3.48378         0.000147     -0.000212      0.012438
      3.72226      0.90588      6.57890         0.003749     -0.000575     -0.004349
      4.57025      3.38617      6.99461         0.003994      0.000603      0.000602
     -4.59775     -1.83319      8.14257         0.001746      0.005575      0.002253
     -1.85216     -0.27116      8.19859         0.004529      0.000790      0.002623
     -1.85239     -0.32588     11.35929         0.002360     -0.002865     -0.000242
     -0.65349      5.03462      6.36505         0.002148      0.001058     -0.001782
     -0.61439      1.98008      6.46470         0.004925      0.001270     -0.003241
     -0.57105      1.98166      3.35485         0.005075      0.002498     -0.001526
      0.73265     -1.93555      8.22961         0.000338      0.001828      0.001726
      0.76061     -1.94181     11.44717         0.003062      0.002394      0.002206
      0.92221     -4.98824      8.31204        -0.000072      0.001410      0.001202
      2.12556      0.27186      3.36100         0.001186     -0.000837      0.006196
      4.96633      1.88299      6.45608         0.006227      0.001813     -0.003883
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25290640 eV

  ML energy  without entropy=     -320.25290640  ML energy(sigma->0) =     -320.25290640

      MLFF:  cpu time      0.0101: real time      0.0133
     LOOP+:  cpu time      0.0101: real time      0.0133

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.60837467 E(eV): -.32025291E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      896  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76651   -14.48864   -12.49996     0.88588    -0.57216     0.31905
  in kB     -27.41365   -28.85165   -24.89152     1.76408    -1.13936     0.63534
  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.   -27.413     -28.852     -24.891       1.764      -1.139       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)
 -----------------------------------------------------------------------------------
      2.14581      0.27660      6.56921         0.003149      0.003007     -0.002480
     -4.24843      2.37909      9.23540        -0.039091     -0.030294     -0.039666
      1.26866     -1.85602      4.83820        -0.033691      0.010006      0.000047
      0.24875     -1.69543      5.21082        -0.008097      0.007551     -0.001318
      1.24644     -2.25291      3.82032        -0.009182      0.001602      0.000190
      1.82011     -2.52761      5.50392        -0.012302      0.000449      0.001249
     -5.04099     -1.76730      9.70595        -0.003060      0.004716     -0.000022
     -4.19565     -3.37464      7.78823         0.002093      0.002959      0.003192
     -3.33190     -0.85730      7.88192         0.000344      0.004652      0.002999
     -1.69395      0.08002      9.78844         0.004721      0.000652      0.000823
     -1.72178      1.33111      2.42755         0.003851      0.001507     -0.002306
     -1.67149      1.09583      7.34355         0.006530     -0.000293      0.001477
     -1.07828      1.92202      4.89529         0.001264     -0.003658     -0.001489
     -0.79181      3.53485      6.96605        -0.003088      0.000148     -0.003683
     -0.73951     -1.37432      7.75632        -0.001162     -0.002826      0.000388
     -0.52141     -1.06027     11.93532         0.001985      0.000942      0.002787
     -4.67999      1.51600      9.85097         0.037091     -0.024647      0.031968
      0.78848     -3.48769      7.71477         0.002643      0.001070     -0.000067
      0.86348      5.54302      6.62974         0.004178     -0.006186     -0.005348
      0.78046      1.10584      3.14850         0.003262      0.002649     -0.002681
      0.85286     -1.86038      9.84030        -0.000840      0.000435      0.001051
      0.89382      1.46249      6.61837         0.005400      0.006632     -0.003551
      1.53567     -4.92275      9.80757         0.005482      0.003190     -0.001258
      1.91960     -1.09180      7.57391        -0.001971      0.004675      0.001783
      1.98369     -0.55324      4.84724        -0.011110     -0.004430      0.000636
     -2.10693      1.02709     12.22227        -0.005985     -0.002265     -0.001705
     -5.83761     -1.32243      7.22147         0.002741      0.003123     -0.001614
     -1.70274      6.01338      7.14072         0.005641      0.000158      0.004385
      3.40285      1.22908      3.48392         0.000151     -0.000253      0.012409
      3.72230      0.90587      6.57886         0.003734     -0.000591     -0.004337
      4.57030      3.38618      6.99461         0.003957      0.000599      0.000599
     -4.59774     -1.83315      8.14259         0.001739      0.005543      0.002251
     -1.85213     -0.27116      8.19861         0.004507      0.000789      0.002625
     -1.85237     -0.32589     11.35929         0.002347     -0.002848     -0.000231
     -0.65347      5.03462      6.36504         0.002147      0.001025     -0.001766
     -0.61436      1.98009      6.46468         0.004931      0.001230     -0.003226
     -0.57102      1.98167      3.35484         0.005067      0.002477     -0.001549
      0.73265     -1.93554      8.22962         0.000332      0.001795      0.001724
      0.76063     -1.94180     11.44719         0.003048      0.002379      0.002195
      0.92221     -4.98823      8.31205        -0.000095      0.001379      0.001222
      2.12557      0.27185      3.36104         0.001161     -0.000853      0.006157
      4.96637      1.88300      6.45605         0.006180      0.001804     -0.003858
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25305314 eV

  ML energy  without entropy=     -320.25305314  ML energy(sigma->0) =     -320.25305314

      MLFF:  cpu time      0.0098: real time      0.0197
     LOOP+:  cpu time      0.0098: real time      0.0197

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.61008471 E(eV): -.32025305E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      897  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76997   -14.49392   -12.49979     0.88250    -0.57141     0.31986
  in kB     -27.42054   -28.86215   -24.89119     1.75736    -1.13786     0.63695
  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.   -27.420     -28.862     -24.891       1.757      -1.138       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)
 -----------------------------------------------------------------------------------
      2.14583      0.27662      6.56920         0.003140      0.002963     -0.002455
     -4.24902      2.37864      9.23480        -0.038689     -0.030107     -0.039388
      1.26817     -1.85587      4.83820        -0.033650      0.010036      0.000049
      0.24827     -1.69499      5.21074        -0.008082      0.007554     -0.001306
      1.24591     -2.25282      3.82034        -0.009178      0.001616      0.000189
      1.81939     -2.52759      5.50399        -0.012282      0.000456      0.001239
     -5.04102     -1.76724      9.70595        -0.003044      0.004690     -0.000017
     -4.19562     -3.37460      7.78827         0.002085      0.002944      0.003173
     -3.33190     -0.85724      7.88196         0.000344      0.004626      0.002994
     -1.69389      0.08003      9.78845         0.004699      0.000657      0.000826
     -1.72174      1.33113      2.42752         0.003820      0.001504     -0.002288
     -1.67142      1.09583      7.34356         0.006499     -0.000307      0.001453
     -1.07827      1.92198      4.89527         0.001306     -0.003672     -0.001489
     -0.79185      3.53485      6.96601        -0.003063      0.000129     -0.003676
     -0.73953     -1.37435      7.75632        -0.001155     -0.002809      0.000407
     -0.52138     -1.06026     11.93535         0.001979      0.000940      0.002768
     -4.67957      1.51572      9.85134         0.036933     -0.024358      0.031633
      0.78852     -3.48767      7.71477         0.002573      0.001045     -0.000055
      0.86352      5.54295      6.62968         0.004160     -0.006158     -0.005323
      0.78050      1.10587      3.14847         0.003256      0.002641     -0.002740
      0.85285     -1.86038      9.84032        -0.000811      0.000435      0.001047
      0.89388      1.46256      6.61833         0.005387      0.006589     -0.003496
      1.53573     -4.92271      9.80755         0.005455      0.003186     -0.001244
      1.91958     -1.09175      7.57393        -0.001958      0.004613      0.001754
      1.98357     -0.55329      4.84725        -0.011105     -0.004380      0.000636
     -2.10700      1.02707     12.22225        -0.005959     -0.002262     -0.001677
     -5.83758     -1.32239      7.22145         0.002726      0.003100     -0.001598
     -1.70268      6.01338      7.14077         0.005616      0.000127      0.004381
      3.40286      1.22908      3.48405         0.000155     -0.000294      0.012380
      3.72234      0.90586      6.57881         0.003719     -0.000606     -0.004325
      4.57034      3.38619      6.99462         0.003920      0.000595      0.000596
     -4.59773     -1.83312      8.14260         0.001731      0.005512      0.002248
     -1.85210     -0.27115      8.19863         0.004484      0.000788      0.002627
     -1.85236     -0.32591     11.35929         0.002334     -0.002832     -0.000220
     -0.65346      5.03463      6.36503         0.002147      0.000992     -0.001751
     -0.61433      1.98010      6.46466         0.004936      0.001190     -0.003211
     -0.57098      1.98169      3.35483         0.005060      0.002457     -0.001572
      0.73265     -1.93552      8.22964         0.000326      0.001762      0.001723
      0.76065     -1.94178     11.44720         0.003034      0.002363      0.002184
      0.92221     -4.98822      8.31206        -0.000117      0.001348      0.001242
      2.12557      0.27185      3.36108         0.001136     -0.000868      0.006117
      4.96641      1.88301      6.45603         0.006132      0.001795     -0.003833
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25319874 eV

  ML energy  without entropy=     -320.25319874  ML energy(sigma->0) =     -320.25319874

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.61179387 E(eV): -.32025320E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      898  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77342   -14.49916   -12.49962     0.87913    -0.57066     0.32066
  in kB     -27.42740   -28.87258   -24.89085     1.75064    -1.13636     0.63854
  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.   -27.427     -28.872     -24.891       1.751      -1.136       0.639
  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)
 -----------------------------------------------------------------------------------
      2.14585      0.27664      6.56918         0.003131      0.002919     -0.002430
     -4.24961      2.37819      9.23421        -0.038288     -0.029920     -0.039110
      1.26768     -1.85573      4.83820        -0.033608      0.010066      0.000050
      0.24780     -1.69455      5.21066        -0.008067      0.007558     -0.001293
      1.24537     -2.25273      3.82035        -0.009174      0.001631      0.000187
      1.81867     -2.52756      5.50407        -0.012262      0.000464      0.001228
     -5.04106     -1.76719      9.70595        -0.003027      0.004663     -0.000011
     -4.19560     -3.37457      7.78830         0.002077      0.002930      0.003154
     -3.33189     -0.85719      7.88199         0.000344      0.004600      0.002990
     -1.69384      0.08004      9.78846         0.004679      0.000662      0.000828
     -1.72169      1.33115      2.42750         0.003789      0.001500     -0.002269
     -1.67134      1.09582      7.34358         0.006468     -0.000321      0.001429
     -1.07826      1.92194      4.89526         0.001349     -0.003686     -0.001490
     -0.79188      3.53486      6.96597        -0.003037      0.000110     -0.003669
     -0.73954     -1.37438      7.75632        -0.001148     -0.002793      0.000425
     -0.52136     -1.06025     11.93539         0.001972      0.000938      0.002750
     -4.67916      1.51545      9.85170         0.036773     -0.024071      0.031298
      0.78855     -3.48766      7.71477         0.002504      0.001020     -0.000044
      0.86357      5.54288      6.62962         0.004142     -0.006131     -0.005299
      0.78054      1.10590      3.14844         0.003250      0.002633     -0.002799
      0.85284     -1.86037      9.84033        -0.000782      0.000435      0.001044
      0.89394      1.46263      6.61829         0.005374      0.006546     -0.003441
      1.53579     -4.92268      9.80754         0.005428      0.003182     -0.001231
      1.91956     -1.09169      7.57395        -0.001944      0.004551      0.001725
      1.98345     -0.55334      4.84726        -0.011100     -0.004331      0.000637
     -2.10706      1.02704     12.22224        -0.005932     -0.002260     -0.001649
     -5.83755     -1.32236      7.22144         0.002711      0.003076     -0.001582
     -1.70262      6.01339      7.14082         0.005591      0.000096      0.004376
      3.40286      1.22908      3.48419         0.000160     -0.000334      0.012350
      3.72238      0.90586      6.57876         0.003704     -0.000621     -0.004312
      4.57039      3.38619      6.99463         0.003882      0.000591      0.000593
     -4.59772     -1.83308      8.14261         0.001723      0.005480      0.002245
     -1.85207     -0.27115      8.19864         0.004461      0.000788      0.002628
     -1.85234     -0.32593     11.35929         0.002321     -0.002815     -0.000210
     -0.65345      5.03464      6.36502         0.002147      0.000960     -0.001735
     -0.61430      1.98010      6.46464         0.004941      0.001150     -0.003196
     -0.57095      1.98170      3.35482         0.005052      0.002437     -0.001595
      0.73265     -1.93551      8.22965         0.000319      0.001730      0.001721
      0.76067     -1.94177     11.44722         0.003021      0.002347      0.002173
      0.92221     -4.98821      8.31206        -0.000138      0.001318      0.001261
      2.12558      0.27184      3.36112         0.001112     -0.000882      0.006077
      4.96645      1.88302      6.45600         0.006085      0.001785     -0.003808
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25334320 eV

  ML energy  without entropy=     -320.25334320  ML energy(sigma->0) =     -320.25334320

      MLFF:  cpu time      0.0101: real time      0.0132
     LOOP+:  cpu time      0.0101: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.61350217 E(eV): -.32025334E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      899  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77684   -14.50436   -12.49944     0.87576    -0.56991     0.32146
  in kB     -27.43422   -28.88295   -24.89049     1.74393    -1.13487     0.64013
  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.   -27.434     -28.883     -24.890       1.744      -1.135       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)
 -----------------------------------------------------------------------------------
      2.14587      0.27666      6.56916         0.003122      0.002876     -0.002405
     -4.25019      2.37774      9.23363        -0.037889     -0.029732     -0.038832
      1.26718     -1.85558      4.83820        -0.033567      0.010096      0.000051
      0.24732     -1.69411      5.21059        -0.008051      0.007561     -0.001280
      1.24483     -2.25264      3.82036        -0.009170      0.001646      0.000185
      1.81795     -2.52754      5.50414        -0.012241      0.000472      0.001218
     -5.04109     -1.76714      9.70595        -0.003011      0.004637     -0.000006
     -4.19558     -3.37454      7.78834         0.002069      0.002915      0.003135
     -3.33189     -0.85714      7.88202         0.000344      0.004574      0.002987
     -1.69379      0.08004      9.78847         0.004658      0.000667      0.000831
     -1.72165      1.33116      2.42747         0.003758      0.001497     -0.002250
     -1.67127      1.09582      7.34360         0.006438     -0.000335      0.001405
     -1.07824      1.92190      4.89524         0.001391     -0.003700     -0.001490
     -0.79192      3.53486      6.96593        -0.003012      0.000091     -0.003662
     -0.73955     -1.37441      7.75633        -0.001142     -0.002777      0.000444
     -0.52134     -1.06024     11.93542         0.001965      0.000936      0.002731
     -4.67875      1.51517      9.85205         0.036612     -0.023787      0.030964
      0.78858     -3.48765      7.71477         0.002435      0.000996     -0.000032
      0.86362      5.54281      6.62956         0.004124     -0.006103     -0.005274
      0.78057      1.10592      3.14842         0.003244      0.002625     -0.002857
      0.85283     -1.86037      9.84034        -0.000753      0.000435      0.001040
      0.89400      1.46271      6.61825         0.005361      0.006502     -0.003386
      1.53585     -4.92264      9.80752         0.005400      0.003177     -0.001217
      1.91954     -1.09164      7.57397        -0.001931      0.004489      0.001697
      1.98332     -0.55339      4.84727        -0.011094     -0.004281      0.000637
     -2.10713      1.02702     12.22222        -0.005905     -0.002257     -0.001621
     -5.83752     -1.32232      7.22142         0.002696      0.003053     -0.001567
     -1.70255      6.01339      7.14086         0.005566      0.000065      0.004372
      3.40286      1.22907      3.48433         0.000164     -0.000374      0.012319
      3.72242      0.90585      6.57871         0.003689     -0.000637     -0.004299
      4.57043      3.38620      6.99463         0.003845      0.000587      0.000590
     -4.59771     -1.83305      8.14263         0.001715      0.005448      0.002243
     -1.85205     -0.27114      8.19866         0.004438      0.000787      0.002630
     -1.85233     -0.32595     11.35929         0.002309     -0.002799     -0.000199
     -0.65343      5.03465      6.36501         0.002146      0.000928     -0.001719
     -0.61427      1.98011      6.46462         0.004946      0.001111     -0.003181
     -0.57092      1.98172      3.35481         0.005044      0.002417     -0.001617
      0.73266     -1.93550      8.22966         0.000313      0.001697      0.001719
      0.76069     -1.94175     11.44723         0.003007      0.002331      0.002163
      0.92221     -4.98820      8.31207        -0.000159      0.001287      0.001280
      2.12559      0.27184      3.36116         0.001088     -0.000896      0.006037
      4.96649      1.88304      6.45598         0.006038      0.001776     -0.003783
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25348654 eV

  ML energy  without entropy=     -320.25348654  ML energy(sigma->0) =     -320.25348654

      MLFF:  cpu time      0.0110: real time      0.0119
     LOOP+:  cpu time      0.0110: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.61520961 E(eV): -.32025349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      900  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78025   -14.50953   -12.49925     0.87240    -0.56916     0.32226
  in kB     -27.44100   -28.89325   -24.89011     1.73724    -1.13338     0.64172
  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.   -27.441     -28.893     -24.890       1.737      -1.133       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)
 -----------------------------------------------------------------------------------
      2.14590      0.27668      6.56915         0.003113      0.002833     -0.002380
     -4.25077      2.37730      9.23304        -0.037491     -0.029544     -0.038556
      1.26669     -1.85544      4.83820        -0.033525      0.010127      0.000052
      0.24684     -1.69366      5.21051        -0.008036      0.007565     -0.001267
      1.24429     -2.25254      3.82037        -0.009166      0.001661      0.000184
      1.81722     -2.52751      5.50422        -0.012221      0.000479      0.001208
     -5.04113     -1.76709      9.70595        -0.002995      0.004610     -0.000001
     -4.19555     -3.37451      7.78838         0.002061      0.002901      0.003117
     -3.33188     -0.85709      7.88206         0.000344      0.004547      0.002983
     -1.69374      0.08005      9.78848         0.004637      0.000672      0.000834
     -1.72161      1.33118      2.42745         0.003727      0.001494     -0.002231
     -1.67120      1.09582      7.34361         0.006407     -0.000349      0.001381
     -1.07823      1.92186      4.89522         0.001433     -0.003713     -0.001490
     -0.79195      3.53486      6.96589        -0.002986      0.000072     -0.003655
     -0.73956     -1.37444      7.75633        -0.001135     -0.002761      0.000462
     -0.52132     -1.06023     11.93545         0.001958      0.000934      0.002712
     -4.67834      1.51489      9.85241         0.036450     -0.023505      0.030632
      0.78861     -3.48764      7.71477         0.002367      0.000971     -0.000021
      0.86366      5.54274      6.62950         0.004106     -0.006076     -0.005250
      0.78061      1.10595      3.14839         0.003238      0.002617     -0.002915
      0.85282     -1.86036      9.84035        -0.000724      0.000435      0.001036
      0.89406      1.46278      6.61821         0.005348      0.006459     -0.003331
      1.53591     -4.92261      9.80751         0.005373      0.003173     -0.001203
      1.91951     -1.09159      7.57399        -0.001917      0.004427      0.001669
      1.98320     -0.55344      4.84727        -0.011087     -0.004230      0.000637
     -2.10720      1.02699     12.22220        -0.005878     -0.002254     -0.001593
     -5.83749     -1.32229      7.22140         0.002681      0.003030     -0.001551
     -1.70249      6.01339      7.14091         0.005541      0.000034      0.004367
      3.40286      1.22907      3.48446         0.000168     -0.000413      0.012288
      3.72247      0.90585      6.57866         0.003674     -0.000652     -0.004285
      4.57048      3.38621      6.99464         0.003808      0.000582      0.000587
     -4.59770     -1.83301      8.14264         0.001708      0.005417      0.002241
     -1.85202     -0.27114      8.19868         0.004415      0.000785      0.002632
     -1.85231     -0.32597     11.35929         0.002296     -0.002783     -0.000189
     -0.65342      5.03465      6.36500         0.002146      0.000896     -0.001704
     -0.61424      1.98012      6.46460         0.004951      0.001071     -0.003165
     -0.57089      1.98173      3.35480         0.005037      0.002397     -0.001639
      0.73266     -1.93549      8.22967         0.000307      0.001665      0.001716
      0.76071     -1.94174     11.44724         0.002993      0.002315      0.002152
      0.92221     -4.98819      8.31208        -0.000179      0.001257      0.001299
      2.12560      0.27183      3.36120         0.001064     -0.000909      0.005996
      4.96653      1.88305      6.45596         0.005991      0.001766     -0.003758
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25362876 eV

  ML energy  without entropy=     -320.25362876  ML energy(sigma->0) =     -320.25362876

      MLFF:  cpu time      0.0108: real time      0.0121
     LOOP+:  cpu time      0.0108: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.61691619 E(eV): -.32025363E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      901  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78363   -14.51467   -12.49905     0.86904    -0.56841     0.32305
  in kB     -27.44775   -28.90348   -24.88972     1.73055    -1.13190     0.64330
  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.   -27.448     -28.903     -24.890       1.731      -1.132       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)
 -----------------------------------------------------------------------------------
      2.14592      0.27670      6.56913         0.003105      0.002790     -0.002354
     -4.25134      2.37685      9.23246        -0.037094     -0.029355     -0.038280
      1.26619     -1.85529      4.83820        -0.033484      0.010159      0.000053
      0.24636     -1.69322      5.21043        -0.008020      0.007569     -0.001255
      1.24375     -2.25245      3.82038        -0.009161      0.001676      0.000182
      1.81650     -2.52748      5.50429        -0.012201      0.000487      0.001198
     -5.04116     -1.76703      9.70595        -0.002979      0.004583      0.000005
     -4.19553     -3.37447      7.78841         0.002052      0.002886      0.003098
     -3.33188     -0.85704      7.88209         0.000344      0.004521      0.002979
     -1.69368      0.08006      9.78848         0.004616      0.000677      0.000837
     -1.72156      1.33120      2.42742         0.003697      0.001490     -0.002212
     -1.67113      1.09581      7.34363         0.006376     -0.000363      0.001357
     -1.07822      1.92182      4.89521         0.001476     -0.003727     -0.001490
     -0.79198      3.53486      6.96584        -0.002960      0.000053     -0.003647
     -0.73958     -1.37447      7.75634        -0.001128     -0.002745      0.000481
     -0.52130     -1.06022     11.93548         0.001951      0.000931      0.002694
     -4.67793      1.51462      9.85276         0.036287     -0.023225      0.030300
      0.78864     -3.48763      7.71476         0.002300      0.000947     -0.000010
      0.86371      5.54267      6.62944         0.004088     -0.006048     -0.005225
      0.78064      1.10598      3.14836         0.003232      0.002609     -0.002973
      0.85281     -1.86036      9.84036        -0.000696      0.000434      0.001032
      0.89412      1.46285      6.61817         0.005334      0.006415     -0.003275
      1.53597     -4.92257      9.80749         0.005345      0.003168     -0.001190
      1.91949     -1.09154      7.57401        -0.001904      0.004366      0.001641
      1.98308     -0.55348      4.84728        -0.011080     -0.004180      0.000638
     -2.10726      1.02697     12.22218        -0.005851     -0.002252     -0.001566
     -5.83746     -1.32225      7.22138         0.002666      0.003006     -0.001536
     -1.70243      6.01339      7.14096         0.005516      0.000004      0.004362
      3.40286      1.22907      3.48460         0.000173     -0.000452      0.012256
      3.72251      0.90584      6.57862         0.003659     -0.000668     -0.004272
      4.57052      3.38621      6.99465         0.003771      0.000578      0.000584
     -4.59769     -1.83298      8.14266         0.001700      0.005385      0.002238
     -1.85199     -0.27113      8.19869         0.004392      0.000784      0.002633
     -1.85230     -0.32598     11.35928         0.002284     -0.002767     -0.000179
     -0.65341      5.03466      6.36498         0.002145      0.000864     -0.001688
     -0.61421      1.98013      6.46458         0.004956      0.001032     -0.003149
     -0.57086      1.98175      3.35479         0.005029      0.002377     -0.001661
      0.73266     -1.93548      8.22968         0.000301      0.001632      0.001714
      0.76073     -1.94172     11.44726         0.002979      0.002298      0.002141
      0.92220     -4.98818      8.31209        -0.000199      0.001227      0.001317
      2.12560      0.27183      3.36124         0.001041     -0.000922      0.005956
      4.96657      1.88306      6.45593         0.005944      0.001757     -0.003733
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25376986 eV

  ML energy  without entropy=     -320.25376986  ML energy(sigma->0) =     -320.25376986

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.61862191 E(eV): -.32025377E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      902  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78700   -14.51977   -12.49885     0.86569    -0.56767     0.32384
  in kB     -27.45445   -28.91364   -24.88931     1.72388    -1.13042     0.64486
  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.   -27.454     -28.914     -24.889       1.724      -1.130       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)
 -----------------------------------------------------------------------------------
      2.14594      0.27672      6.56911         0.003096      0.002747     -0.002328
     -4.25192      2.37640      9.23187        -0.036699     -0.029167     -0.038004
      1.26569     -1.85514      4.83820        -0.033442      0.010191      0.000053
      0.24588     -1.69277      5.21035        -0.008005      0.007572     -0.001242
      1.24320     -2.25235      3.82039        -0.009157      0.001691      0.000181
      1.81577     -2.52746      5.50436        -0.012180      0.000494      0.001187
     -5.04119     -1.76698      9.70595        -0.002963      0.004557      0.000010
     -4.19551     -3.37444      7.78845         0.002044      0.002872      0.003080
     -3.33188     -0.85699      7.88212         0.000343      0.004495      0.002975
     -1.69363      0.08006      9.78849         0.004596      0.000682      0.000840
     -1.72152      1.33121      2.42739         0.003666      0.001487     -0.002193
     -1.67106      1.09581      7.34365         0.006344     -0.000377      0.001334
     -1.07820      1.92178      4.89519         0.001518     -0.003740     -0.001489
     -0.79202      3.53486      6.96580        -0.002935      0.000034     -0.003640
     -0.73959     -1.37450      7.75634        -0.001122     -0.002729      0.000499
     -0.52127     -1.06021     11.93551         0.001944      0.000928      0.002675
     -4.67752      1.51435      9.85311         0.036123     -0.022948      0.029969
      0.78866     -3.48761      7.71476         0.002232      0.000923      0.000001
      0.86376      5.54260      6.62938         0.004070     -0.006021     -0.005201
      0.78068      1.10601      3.14833         0.003226      0.002601     -0.003030
      0.85280     -1.86035      9.84037        -0.000668      0.000433      0.001028
      0.89418      1.46293      6.61813         0.005321      0.006372     -0.003220
      1.53603     -4.92254      9.80748         0.005317      0.003163     -0.001176
      1.91947     -1.09149      7.57403        -0.001890      0.004304      0.001613
      1.98296     -0.55353      4.84729        -0.011071     -0.004129      0.000638
     -2.10733      1.02694     12.22216        -0.005823     -0.002249     -0.001538
     -5.83743     -1.32222      7.22137         0.002650      0.002983     -0.001520
     -1.70237      6.01339      7.14101         0.005491     -0.000026      0.004357
      3.40286      1.22907      3.48474         0.000178     -0.000490      0.012223
      3.72255      0.90583      6.57857         0.003645     -0.000683     -0.004258
      4.57056      3.38622      6.99465         0.003735      0.000573      0.000581
     -4.59767     -1.83294      8.14267         0.001692      0.005353      0.002236
     -1.85196     -0.27113      8.19871         0.004370      0.000783      0.002634
     -1.85228     -0.32600     11.35928         0.002271     -0.002751     -0.000169
     -0.65339      5.03466      6.36497         0.002145      0.000832     -0.001673
     -0.61418      1.98013      6.46456         0.004960      0.000992     -0.003133
     -0.57083      1.98177      3.35478         0.005022      0.002357     -0.001683
      0.73266     -1.93547      8.22969         0.000295      0.001600      0.001712
      0.76075     -1.94171     11.44727         0.002965      0.002282      0.002130
      0.92220     -4.98818      8.31210        -0.000219      0.001197      0.001335
      2.12561      0.27182      3.36127         0.001018     -0.000934      0.005915
      4.96661      1.88307      6.45591         0.005897      0.001747     -0.003708
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25390986 eV

  ML energy  without entropy=     -320.25390986  ML energy(sigma->0) =     -320.25390986

      MLFF:  cpu time      0.0099: real time      0.0163
     LOOP+:  cpu time      0.0099: real time      0.0163

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.62032678 E(eV): -.32025391E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      903  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79035   -14.52484   -12.49863     0.86235    -0.56693     0.32462
  in kB     -27.46111   -28.92374   -24.88889     1.71722    -1.12894     0.64643
  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.   -27.461     -28.924     -24.889       1.717      -1.129       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)
 -----------------------------------------------------------------------------------
      2.14596      0.27674      6.56910         0.003087      0.002705     -0.002302
     -4.25248      2.37596      9.23129        -0.036306     -0.028977     -0.037730
      1.26519     -1.85499      4.83820        -0.033400      0.010223      0.000054
      0.24540     -1.69232      5.21028        -0.007989      0.007576     -0.001229
      1.24266     -2.25226      3.82040        -0.009152      0.001706      0.000179
      1.81504     -2.52743      5.50443        -0.012160      0.000502      0.001177
     -5.04123     -1.76693      9.70595        -0.002947      0.004530      0.000015
     -4.19548     -3.37441      7.78848         0.002036      0.002858      0.003061
     -3.33187     -0.85693      7.88216         0.000343      0.004469      0.002972
     -1.69358      0.08007      9.78850         0.004576      0.000687      0.000842
     -1.72148      1.33123      2.42737         0.003636      0.001483     -0.002174
     -1.67098      1.09581      7.34366         0.006313     -0.000391      0.001310
     -1.07819      1.92174      4.89517         0.001560     -0.003754     -0.001489
     -0.79205      3.53486      6.96576        -0.002909      0.000015     -0.003632
     -0.73960     -1.37453      7.75635        -0.001115     -0.002713      0.000517
     -0.52125     -1.06020     11.93554         0.001937      0.000925      0.002657
     -4.67711      1.51409      9.85346         0.035957     -0.022673      0.029639
      0.78869     -3.48760      7.71476         0.002166      0.000898      0.000012
      0.86380      5.54254      6.62932         0.004052     -0.005993     -0.005177
      0.78072      1.10604      3.14829         0.003220      0.002593     -0.003087
      0.85279     -1.86035      9.84039        -0.000640      0.000432      0.001024
      0.89424      1.46300      6.61809         0.005307      0.006328     -0.003164
      1.53609     -4.92250      9.80747         0.005290      0.003157     -0.001163
      1.91945     -1.09144      7.57404        -0.001877      0.004243      0.001585
      1.98283     -0.55358      4.84729        -0.011062     -0.004078      0.000638
     -2.10740      1.02692     12.22214        -0.005795     -0.002246     -0.001511
     -5.83740     -1.32219      7.22135         0.002635      0.002959     -0.001505
     -1.70230      6.01339      7.14106         0.005466     -0.000056      0.004351
      3.40287      1.22906      3.48488         0.000182     -0.000528      0.012190
      3.72259      0.90583      6.57852         0.003630     -0.000699     -0.004244
      4.57061      3.38623      6.99466         0.003698      0.000569      0.000578
     -4.59766     -1.83291      8.14268         0.001683      0.005321      0.002234
     -1.85193     -0.27112      8.19873         0.004347      0.000782      0.002636
     -1.85227     -0.32602     11.35928         0.002259     -0.002735     -0.000159
     -0.65338      5.03467      6.36496         0.002144      0.000800     -0.001657
     -0.61414      1.98014      6.46454         0.004965      0.000953     -0.003117
     -0.57079      1.98178      3.35477         0.005014      0.002337     -0.001704
      0.73267     -1.93546      8.22970         0.000289      0.001567      0.001709
      0.76077     -1.94169     11.44728         0.002951      0.002265      0.002119
      0.92220     -4.98817      8.31210        -0.000238      0.001167      0.001353
      2.12562      0.27182      3.36131         0.000995     -0.000946      0.005874
      4.96665      1.88308      6.45588         0.005850      0.001737     -0.003683
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25404875 eV

  ML energy  without entropy=     -320.25404875  ML energy(sigma->0) =     -320.25404875

      MLFF:  cpu time      0.0098: real time      0.0155
     LOOP+:  cpu time      0.0098: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.62203081 E(eV): -.32025405E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      904  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79367   -14.52988   -12.49841     0.85901    -0.56619     0.32540
  in kB     -27.46773   -28.93376   -24.88845     1.71057    -1.12747     0.64798
  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.   -27.467     -28.934     -24.888       1.711      -1.127       0.648
  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)
 -----------------------------------------------------------------------------------
      2.14598      0.27676      6.56908         0.003079      0.002663     -0.002275
     -4.25305      2.37552      9.23072        -0.035914     -0.028788     -0.037456
      1.26469     -1.85484      4.83820        -0.033357      0.010256      0.000054
      0.24492     -1.69187      5.21020        -0.007973      0.007581     -0.001216
      1.24211     -2.25216      3.82041        -0.009148      0.001721      0.000177
      1.81431     -2.52740      5.50451        -0.012140      0.000510      0.001166
     -5.04126     -1.76688      9.70595        -0.002931      0.004503      0.000021
     -4.19546     -3.37437      7.78852         0.002028      0.002843      0.003043
     -3.33187     -0.85688      7.88219         0.000343      0.004443      0.002968
     -1.69353      0.08008      9.78851         0.004555      0.000692      0.000845
     -1.72144      1.33125      2.42734         0.003606      0.001479     -0.002155
     -1.67091      1.09580      7.34368         0.006282     -0.000405      0.001286
     -1.07817      1.92170      4.89516         0.001602     -0.003767     -0.001488
     -0.79209      3.53486      6.96572        -0.002883     -0.000003     -0.003624
     -0.73962     -1.37457      7.75635        -0.001109     -0.002698      0.000535
     -0.52123     -1.06019     11.93557         0.001930      0.000923      0.002638
     -4.67670      1.51382      9.85381         0.035791     -0.022401      0.029310
      0.78872     -3.48759      7.71476         0.002100      0.000874      0.000022
      0.86385      5.54247      6.62926         0.004034     -0.005965     -0.005153
      0.78075      1.10607      3.14826         0.003214      0.002585     -0.003144
      0.85278     -1.86034      9.84040        -0.000612      0.000431      0.001020
      0.89430      1.46307      6.61805         0.005294      0.006285     -0.003108
      1.53615     -4.92247      9.80745         0.005262      0.003152     -0.001149
      1.91943     -1.09139      7.57406        -0.001863      0.004182      0.001557
      1.98271     -0.55363      4.84730        -0.011053     -0.004026      0.000639
     -2.10746      1.02689     12.22212        -0.005767     -0.002243     -0.001484
     -5.83737     -1.32215      7.22133         0.002620      0.002935     -0.001490
     -1.70224      6.01339      7.14111         0.005441     -0.000086      0.004346
      3.40287      1.22906      3.48501         0.000187     -0.000566      0.012157
      3.72263      0.90582      6.57847         0.003616     -0.000714     -0.004230
      4.57065      3.38623      6.99467         0.003661      0.000564      0.000575
     -4.59765     -1.83287      8.14270         0.001675      0.005290      0.002231
     -1.85190     -0.27112      8.19874         0.004324      0.000780      0.002637
     -1.85225     -0.32604     11.35928         0.002247     -0.002719     -0.000149
     -0.65337      5.03468      6.36495         0.002144      0.000769     -0.001642
     -0.61411      1.98015      6.46451         0.004969      0.000914     -0.003101
     -0.57076      1.98180      3.35476         0.005007      0.002317     -0.001725
      0.73267     -1.93545      8.22971         0.000283      0.001535      0.001707
      0.76079     -1.94168     11.44730         0.002937      0.002248      0.002107
      0.92220     -4.98816      8.31211        -0.000256      0.001138      0.001370
      2.12563      0.27181      3.36135         0.000973     -0.000957      0.005833
      4.96669      1.88309      6.45586         0.005804      0.001727     -0.003658
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25418655 eV

  ML energy  without entropy=     -320.25418655  ML energy(sigma->0) =     -320.25418655

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.62373399 E(eV): -.32025419E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      905  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79698   -14.53487   -12.49812     0.85568    -0.56543     0.32619
  in kB     -27.47431   -28.94371   -24.88787     1.70394    -1.12597     0.64955
  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.   -27.474     -28.944     -24.888       1.704      -1.126       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)
 -----------------------------------------------------------------------------------
      2.14600      0.27678      6.56907         0.003069      0.002619     -0.002257
     -4.25360      2.37508      9.23014        -0.035522     -0.028596     -0.037174
      1.26419     -1.85469      4.83820        -0.033315      0.010289      0.000055
      0.24444     -1.69141      5.21012        -0.007957      0.007585     -0.001204
      1.24156     -2.25206      3.82043        -0.009143      0.001737      0.000176
      1.81357     -2.52737      5.50458        -0.012119      0.000518      0.001156
     -5.04129     -1.76683      9.70595        -0.002915      0.004476      0.000026
     -4.19544     -3.37434      7.78855         0.002020      0.002829      0.003024
     -3.33187     -0.85683      7.88222         0.000342      0.004417      0.002965
     -1.69348      0.08009      9.78852         0.004535      0.000696      0.000847
     -1.72140      1.33126      2.42732         0.003576      0.001475     -0.002136
     -1.67084      1.09580      7.34369         0.006250     -0.000419      0.001263
     -1.07815      1.92166      4.89514         0.001644     -0.003780     -0.001488
     -0.79212      3.53487      6.96568        -0.002858     -0.000022     -0.003616
     -0.73963     -1.37460      7.75636        -0.001103     -0.002682      0.000553
     -0.52121     -1.06018     11.93560         0.001923      0.000919      0.002620
     -4.67629      1.51356      9.85415         0.035623     -0.022131      0.028983
      0.78874     -3.48758      7.71476         0.002035      0.000850      0.000032
      0.86389      5.54240      6.62920         0.004016     -0.005938     -0.005129
      0.78079      1.10610      3.14823         0.003208      0.002577     -0.003201
      0.85277     -1.86034      9.84041        -0.000585      0.000430      0.001016
      0.89436      1.46315      6.61802         0.005280      0.006241     -0.003052
      1.53621     -4.92243      9.80744         0.005235      0.003146     -0.001136
      1.91941     -1.09134      7.57408        -0.001850      0.004121      0.001530
      1.98258     -0.55368      4.84731        -0.011043     -0.003975      0.000639
     -2.10753      1.02687     12.22211        -0.005739     -0.002241     -0.001457
     -5.83734     -1.32212      7.22131         0.002605      0.002912     -0.001475
     -1.70218      6.01340      7.14116         0.005416     -0.000115      0.004340
      3.40287      1.22905      3.48515         0.000192     -0.000602      0.012122
      3.72267      0.90581      6.57842         0.003601     -0.000730     -0.004215
      4.57069      3.38624      6.99467         0.003624      0.000559      0.000572
     -4.59764     -1.83284      8.14271         0.001667      0.005258      0.002229
     -1.85188     -0.27111      8.19876         0.004301      0.000778      0.002638
     -1.85224     -0.32606     11.35928         0.002235     -0.002703     -0.000139
     -0.65335      5.03468      6.36494         0.002143      0.000737     -0.001626
     -0.61408      1.98016      6.46449         0.004973      0.000876     -0.003084
     -0.57073      1.98181      3.35475         0.005000      0.002298     -0.001745
      0.73267     -1.93543      8.22972         0.000277      0.001502      0.001704
      0.76081     -1.94166     11.44731         0.002924      0.002231      0.002096
      0.92220     -4.98815      8.31212        -0.000274      0.001108      0.001387
      2.12563      0.27181      3.36139         0.000951     -0.000968      0.005791
      4.96672      1.88310      6.45583         0.005758      0.001717     -0.003633
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25432325 eV

  ML energy  without entropy=     -320.25432325  ML energy(sigma->0) =     -320.25432325

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.62543634 E(eV): -.32025432E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      906  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80026   -14.53984   -12.49788     0.85235    -0.56470     0.32696
  in kB     -27.48086   -28.95359   -24.88739     1.69731    -1.12450     0.65109
  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.   -27.481     -28.954     -24.887       1.697      -1.124       0.651
  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)
 -----------------------------------------------------------------------------------
      2.14602      0.27680      6.56905         0.003060      0.002577     -0.002230
     -4.25416      2.37464      9.22957        -0.035133     -0.028406     -0.036902
      1.26369     -1.85453      4.83820        -0.033272      0.010323      0.000055
      0.24396     -1.69096      5.21005        -0.007942      0.007589     -0.001191
      1.24101     -2.25196      3.82044        -0.009138      0.001752      0.000174
      1.81284     -2.52734      5.50465        -0.012099      0.000526      0.001145
     -5.04133     -1.76677      9.70595        -0.002900      0.004449      0.000031
     -4.19541     -3.37431      7.78859         0.002012      0.002814      0.003006
     -3.33186     -0.85678      7.88226         0.000341      0.004391      0.002961
     -1.69342      0.08009      9.78853         0.004515      0.000701      0.000850
     -1.72135      1.33128      2.42729         0.003546      0.001471     -0.002116
     -1.67077      1.09580      7.34371         0.006219     -0.000433      0.001240
     -1.07814      1.92161      4.89512         0.001686     -0.003793     -0.001487
     -0.79215      3.53487      6.96564        -0.002832     -0.000040     -0.003608
     -0.73964     -1.37463      7.75636        -0.001096     -0.002667      0.000571
     -0.52119     -1.06016     11.93563         0.001916      0.000916      0.002601
     -4.67589      1.51330      9.85449         0.035454     -0.021864      0.028657
      0.78877     -3.48757      7.71476         0.001970      0.000827      0.000043
      0.86394      5.54233      6.62914         0.003998     -0.005910     -0.005105
      0.78083      1.10613      3.14820         0.003202      0.002568     -0.003257
      0.85277     -1.86033      9.84042        -0.000557      0.000428      0.001012
      0.89442      1.46322      6.61798         0.005266      0.006198     -0.002996
      1.53627     -4.92240      9.80743         0.005207      0.003140     -0.001122
      1.91938     -1.09129      7.57410        -0.001836      0.004061      0.001502
      1.98246     -0.55372      4.84731        -0.011032     -0.003923      0.000639
     -2.10759      1.02684     12.22209        -0.005711     -0.002238     -0.001430
     -5.83731     -1.32208      7.22130         0.002590      0.002888     -0.001460
     -1.70212      6.01339      7.14121         0.005392     -0.000144      0.004335
      3.40287      1.22905      3.48529         0.000196     -0.000639      0.012087
      3.72271      0.90580      6.57838         0.003587     -0.000745     -0.004200
      4.57073      3.38625      6.99468         0.003588      0.000554      0.000569
     -4.59763     -1.83280      8.14273         0.001659      0.005226      0.002227
     -1.85185     -0.27111      8.19878         0.004278      0.000777      0.002640
     -1.85222     -0.32607     11.35928         0.002224     -0.002688     -0.000129
     -0.65334      5.03469      6.36493         0.002142      0.000706     -0.001611
     -0.61405      1.98016      6.46447         0.004977      0.000837     -0.003067
     -0.57070      1.98183      3.35474         0.004992      0.002278     -0.001766
      0.73267     -1.93542      8.22973         0.000271      0.001470      0.001701
      0.76083     -1.94165     11.44733         0.002910      0.002213      0.002085
      0.92220     -4.98814      8.31213        -0.000291      0.001079      0.001404
      2.12564      0.27180      3.36143         0.000930     -0.000979      0.005750
      4.96676      1.88311      6.45581         0.005712      0.001707     -0.003607
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25445887 eV

  ML energy  without entropy=     -320.25445887  ML energy(sigma->0) =     -320.25445887

      MLFF:  cpu time      0.0146: real time      0.0150
     LOOP+:  cpu time      0.0146: real time      0.0149

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.62713786 E(eV): -.32025446E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      907  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80353   -14.54476   -12.49763     0.84903    -0.56396     0.32773
  in kB     -27.48736   -28.96340   -24.88689     1.69071    -1.12304     0.65262
  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.   -27.487     -28.963     -24.887       1.691      -1.123       0.653
  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)
 -----------------------------------------------------------------------------------
      2.14604      0.27682      6.56904         0.003052      0.002535     -0.002203
     -4.25471      2.37420      9.22900        -0.034745     -0.028215     -0.036631
      1.26318     -1.85438      4.83820        -0.033229      0.010357      0.000055
      0.24348     -1.69050      5.20997        -0.007926      0.007594     -0.001179
      1.24045     -2.25185      3.82045        -0.009133      0.001768      0.000172
      1.81211     -2.52731      5.50472        -0.012079      0.000534      0.001135
     -5.04136     -1.76672      9.70595        -0.002884      0.004422      0.000036
     -4.19539     -3.37428      7.78862         0.002004      0.002800      0.002988
     -3.33186     -0.85673      7.88229         0.000341      0.004365      0.002958
     -1.69337      0.08010      9.78854         0.004495      0.000706      0.000852
     -1.72131      1.33130      2.42727         0.003516      0.001467     -0.002097
     -1.67070      1.09579      7.34372         0.006187     -0.000446      0.001216
     -1.07812      1.92157      4.89511         0.001728     -0.003806     -0.001486
     -0.79219      3.53487      6.96560        -0.002806     -0.000058     -0.003600
     -0.73965     -1.37466      7.75637        -0.001090     -0.002652      0.000588
     -0.52116     -1.06015     11.93566         0.001909      0.000913      0.002583
     -4.67548      1.51304      9.85483         0.035285     -0.021600      0.028332
      0.78880     -3.48756      7.71476         0.001905      0.000803      0.000053
      0.86399      5.54226      6.62909         0.003980     -0.005882     -0.005080
      0.78086      1.10616      3.14816         0.003195      0.002560     -0.003313
      0.85276     -1.86033      9.84043        -0.000530      0.000426      0.001007
      0.89448      1.46329      6.61794         0.005253      0.006154     -0.002939
      1.53633     -4.92236      9.80741         0.005180      0.003134     -0.001109
      1.91936     -1.09124      7.57412        -0.001823      0.004001      0.001475
      1.98233     -0.55377      4.84732        -0.011020     -0.003871      0.000640
     -2.10766      1.02681     12.22207        -0.005682     -0.002235     -0.001403
     -5.83728     -1.32205      7.22128         0.002575      0.002864     -0.001445
     -1.70206      6.01339      7.14126         0.005367     -0.000172      0.004329
      3.40287      1.22904      3.48543         0.000201     -0.000674      0.012052
      3.72275      0.90580      6.57833         0.003573     -0.000760     -0.004185
      4.57078      3.38625      6.99469         0.003551      0.000549      0.000566
     -4.59762     -1.83277      8.14274         0.001650      0.005195      0.002225
     -1.85182     -0.27110      8.19879         0.004255      0.000775      0.002641
     -1.85221     -0.32609     11.35928         0.002212     -0.002673     -0.000120
     -0.65332      5.03469      6.36492         0.002142      0.000675     -0.001596
     -0.61402      1.98017      6.46445         0.004981      0.000799     -0.003049
     -0.57066      1.98184      3.35473         0.004985      0.002259     -0.001786
      0.73267     -1.93541      8.22974         0.000265      0.001438      0.001698
      0.76084     -1.94164     11.44734         0.002896      0.002196      0.002074
      0.92220     -4.98814      8.31214        -0.000308      0.001050      0.001420
      2.12565      0.27179      3.36147         0.000909     -0.000989      0.005708
      4.96680      1.88313      6.45579         0.005666      0.001697     -0.003582
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25459341 eV

  ML energy  without entropy=     -320.25459341  ML energy(sigma->0) =     -320.25459341

      MLFF:  cpu time      0.0131: real time      0.0159
     LOOP+:  cpu time      0.0131: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.62883855 E(eV): -.32025459E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      908  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80677   -14.54964   -12.49737     0.84572    -0.56323     0.32849
  in kB     -27.49381   -28.97311   -24.88637     1.68410    -1.12157     0.65414
  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.   -27.494     -28.973     -24.886       1.684      -1.122       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)
 -----------------------------------------------------------------------------------
      2.14606      0.27683      6.56902         0.003044      0.002494     -0.002176
     -4.25526      2.37376      9.22843        -0.034359     -0.028024     -0.036359
      1.26268     -1.85422      4.83820        -0.033187      0.010391      0.000055
      0.24299     -1.69004      5.20990        -0.007910      0.007598     -0.001167
      1.23990     -2.25175      3.82046        -0.009129      0.001784      0.000170
      1.81137     -2.52728      5.50479        -0.012058      0.000539      0.001124
     -5.04140     -1.76667      9.70595        -0.002869      0.004395      0.000042
     -4.19537     -3.37424      7.78866         0.001996      0.002786      0.002970
     -3.33185     -0.85668      7.88233         0.000340      0.004339      0.002955
     -1.69332      0.08011      9.78855         0.004475      0.000711      0.000855
     -1.72127      1.33131      2.42725         0.003486      0.001463     -0.002078
     -1.67062      1.09579      7.34374         0.006155     -0.000460      0.001193
     -1.07810      1.92153      4.89509         0.001770     -0.003819     -0.001485
     -0.79222      3.53487      6.96556        -0.002781     -0.000077     -0.003591
     -0.73967     -1.37469      7.75637        -0.001084     -0.002637      0.000606
     -0.52114     -1.06014     11.93569         0.001902      0.000909      0.002564
     -4.67507      1.51278      9.85516         0.035114     -0.021338      0.028008
      0.78882     -3.48755      7.71476         0.001842      0.000779      0.000063
      0.86403      5.54220      6.62903         0.003963     -0.005854     -0.005057
      0.78090      1.10619      3.14813         0.003189      0.002552     -0.003368
      0.85275     -1.86032      9.84044        -0.000504      0.000424      0.001003
      0.89454      1.46336      6.61791         0.005239      0.006111     -0.002883
      1.53639     -4.92232      9.80740         0.005152      0.003127     -0.001096
      1.91934     -1.09119      7.57414        -0.001809      0.003940      0.001448
      1.98221     -0.55381      4.84733        -0.011008     -0.003818      0.000640
     -2.10773      1.02679     12.22205        -0.005654     -0.002232     -0.001377
     -5.83725     -1.32202      7.22126         0.002560      0.002840     -0.001430
     -1.70199      6.01339      7.14131         0.005343     -0.000201      0.004323
      3.40288      1.22904      3.48557         0.000206     -0.000710      0.012016
      3.72280      0.90579      6.57828         0.003559     -0.000776     -0.004170
      4.57082      3.38626      6.99469         0.003515      0.000544      0.000563
     -4.59761     -1.83273      8.14276         0.001642      0.005163      0.002223
     -1.85179     -0.27110      8.19881         0.004232      0.000773      0.002642
     -1.85219     -0.32611     11.35928         0.002201     -0.002657     -0.000111
     -0.65331      5.03470      6.36491         0.002140      0.000647     -0.001580
     -0.61398      1.98017      6.46443         0.004984      0.000760     -0.003032
     -0.57063      1.98186      3.35472         0.004978      0.002240     -0.001806
      0.73267     -1.93540      8.22976         0.000259      0.001405      0.001695
      0.76086     -1.94162     11.44735         0.002882      0.002178      0.002063
      0.92220     -4.98813      8.31215        -0.000325      0.001021      0.001436
      2.12565      0.27179      3.36150         0.000888     -0.000998      0.005666
      4.96684      1.88314      6.45576         0.005621      0.001686     -0.003557
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25472688 eV

  ML energy  without entropy=     -320.25472688  ML energy(sigma->0) =     -320.25472688

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.63053841 E(eV): -.32025473E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      909  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80999   -14.55449   -12.49710     0.84241    -0.56250     0.32926
  in kB     -27.50023   -28.98278   -24.88583     1.67752    -1.12011     0.65566
  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.   -27.500     -28.983     -24.886       1.678      -1.120       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)
 -----------------------------------------------------------------------------------
      2.14608      0.27685      6.56900         0.003036      0.002453     -0.002149
     -4.25580      2.37332      9.22786        -0.033975     -0.027833     -0.036088
      1.26217     -1.85407      4.83821        -0.033143      0.010425      0.000055
      0.24251     -1.68958      5.20983        -0.007894      0.007603     -0.001154
      1.23934     -2.25164      3.82047        -0.009124      0.001800      0.000168
      1.81063     -2.52725      5.50486        -0.012038      0.000547      0.001113
     -5.04143     -1.76662      9.70595        -0.002854      0.004368      0.000047
     -4.19535     -3.37421      7.78869         0.001989      0.002771      0.002952
     -3.33185     -0.85663      7.88236         0.000339      0.004314      0.002952
     -1.69327      0.08012      9.78856         0.004455      0.000715      0.000857
     -1.72123      1.33133      2.42722         0.003457      0.001459     -0.002059
     -1.67055      1.09578      7.34375         0.006123     -0.000474      0.001170
     -1.07808      1.92149      4.89507         0.001812     -0.003831     -0.001484
     -0.79225      3.53487      6.96552        -0.002755     -0.000094     -0.003583
     -0.73968     -1.37472      7.75638        -0.001078     -0.002622      0.000623
     -0.52112     -1.06013     11.93572         0.001895      0.000906      0.002546
     -4.67466      1.51253      9.85550         0.034943     -0.021078      0.027686
      0.78884     -3.48754      7.71476         0.001779      0.000756      0.000072
      0.86408      5.54213      6.62897         0.003945     -0.005827     -0.005033
      0.78094      1.10622      3.14809         0.003183      0.002543     -0.003423
      0.85274     -1.86032      9.84046        -0.000477      0.000422      0.000999
      0.89460      1.46343      6.61787         0.005224      0.006067     -0.002826
      1.53645     -4.92229      9.80739         0.005124      0.003121     -0.001083
      1.91932     -1.09114      7.57415        -0.001796      0.003881      0.001421
      1.98208     -0.55386      4.84734        -0.010995     -0.003766      0.000640
     -2.10779      1.02676     12.22204        -0.005625     -0.002230     -0.001351
     -5.83722     -1.32198      7.22124         0.002545      0.002816     -0.001415
     -1.70193      6.01339      7.14135         0.005318     -0.000229      0.004317
      3.40288      1.22903      3.48570         0.000211     -0.000744      0.011979
      3.72284      0.90578      6.57823         0.003544     -0.000791     -0.004154
      4.57086      3.38627      6.99470         0.003478      0.000539      0.000560
     -4.59760     -1.83270      8.14277         0.001633      0.005131      0.002221
     -1.85176     -0.27109      8.19883         0.004209      0.000771      0.002643
     -1.85218     -0.32613     11.35927         0.002189     -0.002642     -0.000102
     -0.65330      5.03470      6.36490         0.002139      0.000616     -0.001565
     -0.61395      1.98018      6.46441         0.004988      0.000722     -0.003014
     -0.57060      1.98187      3.35470         0.004971      0.002220     -0.001826
      0.73268     -1.93539      8.22977         0.000253      0.001373      0.001692
      0.76088     -1.94161     11.44737         0.002868      0.002160      0.002051
      0.92219     -4.98812      8.31215        -0.000341      0.000992      0.001452
      2.12566      0.27178      3.36154         0.000868     -0.001007      0.005624
      4.96688      1.88315      6.45574         0.005576      0.001675     -0.003531
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25485929 eV

  ML energy  without entropy=     -320.25485929  ML energy(sigma->0) =     -320.25485929

      MLFF:  cpu time      0.0113: real time      0.0118
     LOOP+:  cpu time      0.0113: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.63223746 E(eV): -.32025486E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      910  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81319   -14.55931   -12.49682     0.83911    -0.56176     0.33001
  in kB     -27.50661   -28.99238   -24.88528     1.67095    -1.11866     0.65717
  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.   -27.506     -28.992     -24.885       1.671      -1.119       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)
 -----------------------------------------------------------------------------------
      2.14610      0.27687      6.56899         0.003027      0.002412     -0.002122
     -4.25634      2.37289      9.22729        -0.033593     -0.027643     -0.035818
      1.26166     -1.85391      4.83821        -0.033099      0.010459      0.000055
      0.24202     -1.68911      5.20975        -0.007878      0.007607     -0.001142
      1.23878     -2.25154      3.82048        -0.009119      0.001816      0.000167
      1.80989     -2.52722      5.50493        -0.012018      0.000556      0.001101
     -5.04146     -1.76657      9.70595        -0.002839      0.004341      0.000052
     -4.19532     -3.37418      7.78872         0.001981      0.002757      0.002934
     -3.33185     -0.85658      7.88239         0.000338      0.004288      0.002949
     -1.69322      0.08013      9.78857         0.004435      0.000720      0.000859
     -1.72119      1.33135      2.42720         0.003427      0.001454     -0.002040
     -1.67048      1.09578      7.34377         0.006091     -0.000487      0.001147
     -1.07806      1.92144      4.89506         0.001854     -0.003844     -0.001483
     -0.79228      3.53487      6.96547        -0.002729     -0.000112     -0.003574
     -0.73969     -1.37475      7.75639        -0.001072     -0.002607      0.000640
     -0.52110     -1.06012     11.93575         0.001888      0.000902      0.002528
     -4.67426      1.51227      9.85583         0.034770     -0.020820      0.027364
      0.78887     -3.48753      7.71476         0.001716      0.000732      0.000082
      0.86412      5.54206      6.62891         0.003927     -0.005799     -0.005009
      0.78097      1.10625      3.14805         0.003176      0.002535     -0.003478
      0.85274     -1.86031      9.84047        -0.000451      0.000420      0.000995
      0.89466      1.46350      6.61784         0.005210      0.006024     -0.002769
      1.53651     -4.92225      9.80737         0.005097      0.003114     -0.001069
      1.91930     -1.09110      7.57417        -0.001782      0.003821      0.001394
      1.98195     -0.55391      4.84734        -0.010981     -0.003713      0.000640
     -2.10786      1.02674     12.22202        -0.005596     -0.002227     -0.001325
     -5.83719     -1.32195      7.22123         0.002530      0.002791     -0.001401
     -1.70187      6.01339      7.14140         0.005294     -0.000257      0.004311
      3.40288      1.22902      3.48584         0.000216     -0.000778      0.011942
      3.72288      0.90577      6.57818         0.003530     -0.000806     -0.004139
      4.57090      3.38627      6.99471         0.003442      0.000534      0.000557
     -4.59759     -1.83266      8.14279         0.001625      0.005100      0.002219
     -1.85174     -0.27109      8.19884         0.004186      0.000769      0.002644
     -1.85217     -0.32614     11.35927         0.002178     -0.002627     -0.000092
     -0.65328      5.03471      6.36489         0.002138      0.000585     -0.001550
     -0.61392      1.98019      6.46439         0.004991      0.000684     -0.002996
     -0.57057      1.98189      3.35469         0.004964      0.002201     -0.001845
      0.73268     -1.93538      8.22978         0.000247      0.001341      0.001689
      0.76090     -1.94159     11.44738         0.002854      0.002142      0.002040
      0.92219     -4.98811      8.31216        -0.000357      0.000964      0.001468
      2.12566      0.27177      3.36158         0.000848     -0.001015      0.005581
      4.96691      1.88316      6.45572         0.005531      0.001665     -0.003506
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25499065 eV

  ML energy  without entropy=     -320.25499065  ML energy(sigma->0) =     -320.25499065

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.63393571 E(eV): -.32025499E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      911  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81638   -14.56410   -12.49653     0.83582    -0.56103     0.33077
  in kB     -27.51294   -29.00191   -24.88469     1.66440    -1.11720     0.65867
  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.   -27.513     -29.002     -24.885       1.664      -1.117       0.659
  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)
 -----------------------------------------------------------------------------------
      2.14612      0.27689      6.56897         0.003019      0.002372     -0.002095
     -4.25688      2.37245      9.22673        -0.033213     -0.027452     -0.035548
      1.26115     -1.85375      4.83821        -0.033056      0.010494      0.000054
      0.24154     -1.68865      5.20968        -0.007862      0.007612     -0.001130
      1.23822     -2.25143      3.82049        -0.009114      0.001833      0.000165
      1.80915     -2.52719      5.50500        -0.011998      0.000565      0.001091
     -5.04150     -1.76652      9.70595        -0.002824      0.004314      0.000058
     -4.19530     -3.37415      7.78876         0.001973      0.002743      0.002917
     -3.33184     -0.85653      7.88243         0.000337      0.004262      0.002945
     -1.69316      0.08013      9.78858         0.004416      0.000725      0.000861
     -1.72115      1.33136      2.42717         0.003398      0.001450     -0.002021
     -1.67041      1.09577      7.34378         0.006059     -0.000501      0.001124
     -1.07805      1.92140      4.89504         0.001895     -0.003856     -0.001481
     -0.79232      3.53487      6.96543        -0.002703     -0.000130     -0.003566
     -0.73970     -1.37478      7.75639        -0.001066     -0.002592      0.000657
     -0.52108     -1.06011     11.93578         0.001881      0.000898      0.002510
     -4.67385      1.51202      9.85615         0.034597     -0.020565      0.027044
      0.78889     -3.48752      7.71476         0.001654      0.000709      0.000091
      0.86417      5.54199      6.62885         0.003909     -0.005771     -0.004985
      0.78101      1.10628      3.14802         0.003170      0.002527     -0.003532
      0.85273     -1.86031      9.84048        -0.000425      0.000418      0.000990
      0.89472      1.46358      6.61780         0.005196      0.005981     -0.002712
      1.53657     -4.92222      9.80736         0.005069      0.003107     -0.001056
      1.91928     -1.09105      7.57419        -0.001769      0.003761      0.001367
      1.98183     -0.55395      4.84735        -0.010967     -0.003660      0.000640
     -2.10792      1.02671     12.22200        -0.005566     -0.002224     -0.001299
     -5.83716     -1.32192      7.22121         0.002515      0.002767     -0.001386
     -1.70181      6.01339      7.14145         0.005269     -0.000284      0.004304
      3.40288      1.22901      3.48598         0.000221     -0.000812      0.011905
      3.72292      0.90576      6.57814         0.003516     -0.000822     -0.004123
      4.57094      3.38628      6.99471         0.003406      0.000528      0.000555
     -4.59758     -1.83263      8.14280         0.001616      0.005068      0.002217
     -1.85171     -0.27108      8.19886         0.004163      0.000767      0.002645
     -1.85215     -0.32616     11.35927         0.002167     -0.002612     -0.000084
     -0.65327      5.03471      6.36488         0.002138      0.000555     -0.001535
     -0.61389      1.98019      6.46437         0.004995      0.000646     -0.002978
     -0.57053      1.98190      3.35468         0.004957      0.002182     -0.001864
      0.73268     -1.93537      8.22979         0.000241      0.001309      0.001686
      0.76092     -1.94158     11.44739         0.002840      0.002124      0.002029
      0.92219     -4.98811      8.31217        -0.000372      0.000935      0.001483
      2.12567      0.27177      3.36162         0.000829     -0.001023      0.005539
      4.96695      1.88317      6.45569         0.005486      0.001654     -0.003480
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25512095 eV

  ML energy  without entropy=     -320.25512095  ML energy(sigma->0) =     -320.25512095

      MLFF:  cpu time      0.0098: real time      0.0217
     LOOP+:  cpu time      0.0098: real time      0.0217

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.63563314 E(eV): -.32025512E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      912  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81954   -14.56885   -12.49623     0.83254    -0.56030     0.33152
  in kB     -27.51924   -29.01136   -24.88409     1.65786    -1.11575     0.66016
  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.   -27.519     -29.011     -24.884       1.658      -1.116       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)
 -----------------------------------------------------------------------------------
      2.14614      0.27690      6.56896         0.003011      0.002331     -0.002068
     -4.25741      2.37202      9.22617        -0.032833     -0.027261     -0.035279
      1.26064     -1.85359      4.83821        -0.033012      0.010529      0.000053
      0.24105     -1.68818      5.20961        -0.007846      0.007617     -0.001118
      1.23766     -2.25132      3.82050        -0.009109      0.001849      0.000163
      1.80841     -2.52715      5.50507        -0.011978      0.000573      0.001080
     -5.04153     -1.76647      9.70595        -0.002809      0.004287      0.000063
     -4.19528     -3.37412      7.78879         0.001965      0.002728      0.002899
     -3.33184     -0.85648      7.88246         0.000336      0.004237      0.002942
     -1.69311      0.08014      9.78859         0.004396      0.000729      0.000863
     -1.72111      1.33138      2.42715         0.003369      0.001446     -0.002001
     -1.67034      1.09577      7.34379         0.006027     -0.000514      0.001101
     -1.07803      1.92135      4.89502         0.001937     -0.003868     -0.001480
     -0.79235      3.53486      6.96539        -0.002677     -0.000147     -0.003557
     -0.73972     -1.37481      7.75640        -0.001060     -0.002578      0.000674
     -0.52105     -1.06010     11.93581         0.001874      0.000894      0.002491
     -4.67344      1.51177      9.85648         0.034424     -0.020312      0.026725
      0.78891     -3.48751      7.71477         0.001593      0.000686      0.000100
      0.86422      5.54192      6.62879         0.003891     -0.005743     -0.004961
      0.78105      1.10631      3.14798         0.003164      0.002518     -0.003587
      0.85273     -1.86030      9.84049        -0.000399      0.000415      0.000986
      0.89478      1.46365      6.61777         0.005182      0.005937     -0.002655
      1.53663     -4.92218      9.80735         0.005042      0.003099     -0.001043
      1.91926     -1.09101      7.57421        -0.001755      0.003702      0.001341
      1.98170     -0.55400      4.84736        -0.010952     -0.003607      0.000640
     -2.10799      1.02669     12.22199        -0.005537     -0.002221     -0.001273
     -5.83713     -1.32188      7.22119         0.002500      0.002743     -0.001372
     -1.70175      6.01339      7.14150         0.005245     -0.000311      0.004298
      3.40288      1.22901      3.48612         0.000226     -0.000845      0.011866
      3.72296      0.90575      6.57809         0.003503     -0.000837     -0.004106
      4.57098      3.38629      6.99472         0.003370      0.000523      0.000552
     -4.59757     -1.83260      8.14282         0.001607      0.005037      0.002215
     -1.85168     -0.27108      8.19888         0.004139      0.000765      0.002645
     -1.85214     -0.32618     11.35927         0.002156     -0.002598     -0.000075
     -0.65325      5.03472      6.36487         0.002137      0.000524     -0.001520
     -0.61385      1.98020      6.46435         0.004998      0.000609     -0.002959
     -0.57050      1.98192      3.35467         0.004950      0.002163     -0.001883
      0.73268     -1.93537      8.22980         0.000236      0.001277      0.001682
      0.76094     -1.94156     11.44741         0.002826      0.002105      0.002017
      0.92219     -4.98810      8.31218        -0.000386      0.000907      0.001497
      2.12568      0.27176      3.36165         0.000810     -0.001030      0.005496
      4.96699      1.88318      6.45567         0.005441      0.001642     -0.003455
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25525021 eV

  ML energy  without entropy=     -320.25525021  ML energy(sigma->0) =     -320.25525021

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.63732978 E(eV): -.32025525E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      913  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82267   -14.57356   -12.49591     0.82927    -0.55958     0.33226
  in kB     -27.52548   -29.02074   -24.88347     1.65134    -1.11430     0.66165
  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.   -27.525     -29.021     -24.883       1.651      -1.114       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)
 -----------------------------------------------------------------------------------
      2.14617      0.27692      6.56894         0.003003      0.002291     -0.002041
     -4.25794      2.37159      9.22561        -0.032456     -0.027070     -0.035011
      1.26013     -1.85343      4.83821        -0.032969      0.010565      0.000052
      0.24056     -1.68771      5.20954        -0.007830      0.007622     -0.001106
      1.23710     -2.25121      3.82051        -0.009104      0.001865      0.000161
      1.80766     -2.52712      5.50514        -0.011958      0.000581      0.001070
     -5.04156     -1.76642      9.70595        -0.002794      0.004259      0.000068
     -4.19525     -3.37408      7.78883         0.001957      0.002714      0.002881
     -3.33183     -0.85643      7.88250         0.000335      0.004211      0.002940
     -1.69306      0.08015      9.78860         0.004377      0.000734      0.000866
     -1.72107      1.33140      2.42712         0.003340      0.001441     -0.001982
     -1.67027      1.09576      7.34381         0.005994     -0.000527      0.001079
     -1.07800      1.92131      4.89500         0.001979     -0.003881     -0.001478
     -0.79238      3.53486      6.96535        -0.002652     -0.000165     -0.003548
     -0.73973     -1.37484      7.75641        -0.001054     -0.002563      0.000691
     -0.52103     -1.06009     11.93584         0.001868      0.000890      0.002473
     -4.67304      1.51153      9.85680         0.034249     -0.020063      0.026408
      0.78893     -3.48750      7.71477         0.001532      0.000663      0.000109
      0.86426      5.54186      6.62873         0.003873     -0.005715     -0.004938
      0.78108      1.10634      3.14794         0.003157      0.002510     -0.003640
      0.85272     -1.86030      9.84050        -0.000373      0.000412      0.000982
      0.89484      1.46372      6.61774         0.005167      0.005894     -0.002598
      1.53669     -4.92214      9.80734         0.005014      0.003092     -0.001030
      1.91924     -1.09096      7.57422        -0.001742      0.003643      0.001314
      1.98157     -0.55404      4.84737        -0.010937     -0.003553      0.000640
     -2.10805      1.02666     12.22197        -0.005507     -0.002218     -0.001247
     -5.83710     -1.32185      7.22118         0.002485      0.002719     -0.001358
     -1.70168      6.01339      7.14155         0.005221     -0.000338      0.004291
      3.40289      1.22900      3.48626         0.000232     -0.000878      0.011827
      3.72300      0.90574      6.57804         0.003489     -0.000852     -0.004090
      4.57102      3.38629      6.99472         0.003334      0.000517      0.000549
     -4.59755     -1.83256      8.14283         0.001598      0.005006      0.002213
     -1.85165     -0.27107      8.19890         0.004116      0.000762      0.002646
     -1.85212     -0.32620     11.35927         0.002145     -0.002583     -0.000066
     -0.65324      5.03472      6.36486         0.002136      0.000494     -0.001505
     -0.61382      1.98020      6.46433         0.005001      0.000571     -0.002940
     -0.57047      1.98193      3.35466         0.004943      0.002143     -0.001902
      0.73268     -1.93536      8.22981         0.000230      0.001245      0.001679
      0.76096     -1.94155     11.44742         0.002812      0.002087      0.002006
      0.92219     -4.98809      8.31219        -0.000401      0.000879      0.001512
      2.12568      0.27176      3.36169         0.000791     -0.001037      0.005453
      4.96702      1.88319      6.45564         0.005397      0.001631     -0.003429
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25537844 eV

  ML energy  without entropy=     -320.25537844  ML energy(sigma->0) =     -320.25537844

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.63902563 E(eV): -.32025538E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      914  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82579   -14.57823   -12.49559     0.82600    -0.55885     0.33301
  in kB     -27.53169   -29.03004   -24.88283     1.64484    -1.11286     0.66312
  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.   -27.531     -29.030     -24.883       1.645      -1.113       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)
 -----------------------------------------------------------------------------------
      2.14619      0.27694      6.56893         0.002995      0.002251     -0.002014
     -4.25846      2.37116      9.22505        -0.032080     -0.026878     -0.034744
      1.25962     -1.85327      4.83821        -0.032925      0.010602      0.000051
      0.24007     -1.68724      5.20946        -0.007814      0.007627     -0.001094
      1.23654     -2.25110      3.82052        -0.009099      0.001882      0.000158
      1.80692     -2.52709      5.50521        -0.011937      0.000589      0.001059
     -5.04159     -1.76637      9.70596        -0.002780      0.004232      0.000074
     -4.19523     -3.37405      7.78886         0.001949      0.002700      0.002864
     -3.33183     -0.85638      7.88253         0.000334      0.004186      0.002937
     -1.69301      0.08016      9.78861         0.004357      0.000738      0.000868
     -1.72103      1.33141      2.42710         0.003311      0.001437     -0.001963
     -1.67020      1.09576      7.34382         0.005962     -0.000540      0.001056
     -1.07798      1.92127      4.89499         0.002020     -0.003893     -0.001477
     -0.79241      3.53486      6.96531        -0.002626     -0.000182     -0.003539
     -0.73974     -1.37487      7.75641        -0.001048     -0.002549      0.000708
     -0.52101     -1.06008     11.93587         0.001861      0.000886      0.002455
     -4.67263      1.51128      9.85712         0.034073     -0.019815      0.026093
      0.78895     -3.48749      7.71477         0.001472      0.000640      0.000118
      0.86431      5.54179      6.62868         0.003856     -0.005688     -0.004914
      0.78112      1.10637      3.14790         0.003151      0.002501     -0.003694
      0.85271     -1.86029      9.84051        -0.000348      0.000409      0.000977
      0.89490      1.46379      6.61770         0.005153      0.005851     -0.002540
      1.53675     -4.92211      9.80732         0.004986      0.003084     -0.001017
      1.91921     -1.09091      7.57424        -0.001729      0.003584      0.001288
      1.98145     -0.55408      4.84737        -0.010921     -0.003500      0.000640
     -2.10812      1.02663     12.22196        -0.005477     -0.002215     -0.001222
     -5.83707     -1.32182      7.22116         0.002471      0.002694     -0.001344
     -1.70162      6.01338      7.14160         0.005197     -0.000365      0.004284
      3.40289      1.22899      3.48640         0.000237     -0.000910      0.011788
      3.72304      0.90574      6.57799         0.003475     -0.000867     -0.004073
      4.57106      3.38630      6.99473         0.003298      0.000512      0.000546
     -4.59754     -1.83253      8.14284         0.001590      0.004974      0.002212
     -1.85162     -0.27107      8.19891         0.004093      0.000760      0.002647
     -1.85211     -0.32621     11.35927         0.002134     -0.002568     -0.000058
     -0.65323      5.03472      6.36485         0.002135      0.000464     -0.001490
     -0.61379      1.98021      6.46431         0.005004      0.000534     -0.002921
     -0.57044      1.98195      3.35465         0.004936      0.002124     -0.001921
      0.73269     -1.93535      8.22982         0.000224      0.001213      0.001675
      0.76098     -1.94153     11.44744         0.002798      0.002068      0.001995
      0.92218     -4.98809      8.31220        -0.000414      0.000851      0.001526
      2.12569      0.27175      3.36173         0.000773     -0.001043      0.005410
      4.96706      1.88320      6.45562         0.005353      0.001620     -0.003403
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25550564 eV

  ML energy  without entropy=     -320.25550564  ML energy(sigma->0) =     -320.25550564

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.64072069 E(eV): -.32025551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      915  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82888   -14.58286   -12.49526     0.82274    -0.55813     0.33374
  in kB     -27.53785   -29.03927   -24.88216     1.63835    -1.11142     0.66459
  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.   -27.538     -29.039     -24.882       1.638      -1.111       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)
 -----------------------------------------------------------------------------------
      2.14621      0.27695      6.56892         0.002988      0.002212     -0.001987
     -4.25898      2.37073      9.22450        -0.031706     -0.026686     -0.034478
      1.25911     -1.85311      4.83821        -0.032881      0.010639      0.000049
      0.23958     -1.68677      5.20939        -0.007798      0.007632     -0.001083
      1.23597     -2.25098      3.82053        -0.009094      0.001898      0.000156
      1.80617     -2.52705      5.50528        -0.011917      0.000597      0.001049
     -5.04163     -1.76632      9.70596        -0.002765      0.004205      0.000079
     -4.19521     -3.37402      7.78890         0.001941      0.002685      0.002846
     -3.33183     -0.85633      7.88256         0.000333      0.004160      0.002934
     -1.69296      0.08017      9.78862         0.004338      0.000743      0.000870
     -1.72099      1.33143      2.42708         0.003282      0.001432     -0.001944
     -1.67013      1.09575      7.34383         0.005929     -0.000554      0.001034
     -1.07796      1.92122      4.89497         0.002062     -0.003905     -0.001475
     -0.79244      3.53486      6.96527        -0.002600     -0.000199     -0.003530
     -0.73975     -1.37490      7.75642        -0.001042     -0.002535      0.000724
     -0.52099     -1.06007     11.93590         0.001854      0.000882      0.002437
     -4.67223      1.51104      9.85744         0.033897     -0.019570      0.025779
      0.78897     -3.48749      7.71477         0.001413      0.000617      0.000127
      0.86435      5.54172      6.62862         0.003838     -0.005660     -0.004891
      0.78116      1.10640      3.14786         0.003144      0.002493     -0.003747
      0.85271     -1.86029      9.84053        -0.000322      0.000406      0.000973
      0.89496      1.46386      6.61767         0.005138      0.005807     -0.002483
      1.53681     -4.92207      9.80731         0.004959      0.003076     -0.001004
      1.91919     -1.09087      7.57425        -0.001715      0.003526      0.001262
      1.98132     -0.55413      4.84738        -0.010905     -0.003446      0.000640
     -2.10818      1.02661     12.22194        -0.005447     -0.002212     -0.001197
     -5.83704     -1.32179      7.22114         0.002456      0.002670     -0.001330
     -1.70156      6.01338      7.14165         0.005173     -0.000391      0.004277
      3.40289      1.22898      3.48654         0.000242     -0.000941      0.011748
      3.72308      0.90573      6.57794         0.003462     -0.000882     -0.004056
      4.57110      3.38630      6.99474         0.003262      0.000506      0.000543
     -4.59753     -1.83250      8.14286         0.001581      0.004943      0.002210
     -1.85160     -0.27106      8.19893         0.004070      0.000758      0.002647
     -1.85209     -0.32623     11.35927         0.002124     -0.002554     -0.000049
     -0.65321      5.03473      6.36484         0.002134      0.000434     -0.001475
     -0.61376      1.98021      6.46429         0.005007      0.000497     -0.002902
     -0.57040      1.98196      3.35463         0.004929      0.002105     -0.001939
      0.73269     -1.93534      8.22983         0.000219      0.001181      0.001672
      0.76100     -1.94152     11.44745         0.002784      0.002049      0.001983
      0.92218     -4.98808      8.31221        -0.000428      0.000823      0.001540
      2.12569      0.27174      3.36177         0.000755     -0.001049      0.005366
      4.96710      1.88322      6.45560         0.005309      0.001608     -0.003378
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25563183 eV

  ML energy  without entropy=     -320.25563183  ML energy(sigma->0) =     -320.25563183

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.64241497 E(eV): -.32025563E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      916  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83195   -14.58746   -12.49491     0.81949    -0.55741     0.33448
  in kB     -27.54396   -29.04843   -24.88148     1.63188    -1.10998     0.66605
  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.   -27.544     -29.048     -24.881       1.632      -1.110       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)
 -----------------------------------------------------------------------------------
      2.14623      0.27697      6.56890         0.002980      0.002172     -0.001960
     -4.25950      2.37031      9.22394        -0.031335     -0.026495     -0.034212
      1.25859     -1.85295      4.83821        -0.032837      0.010675      0.000048
      0.23909     -1.68629      5.20932        -0.007782      0.007638     -0.001071
      1.23540     -2.25087      3.82054        -0.009089      0.001915      0.000154
      1.80542     -2.52702      5.50535        -0.011897      0.000605      0.001038
     -5.04166     -1.76626      9.70596        -0.002751      0.004178      0.000084
     -4.19518     -3.37399      7.78893         0.001934      0.002671      0.002829
     -3.33182     -0.85628      7.88260         0.000332      0.004135      0.002931
     -1.69291      0.08018      9.78863         0.004319      0.000747      0.000871
     -1.72095      1.33145      2.42705         0.003253      0.001428     -0.001924
     -1.67006      1.09574      7.34385         0.005897     -0.000567      0.001011
     -1.07794      1.92118      4.89495         0.002103     -0.003916     -0.001473
     -0.79248      3.53486      6.96523        -0.002575     -0.000216     -0.003520
     -0.73977     -1.37493      7.75643        -0.001036     -0.002521      0.000741
     -0.52097     -1.06006     11.93593         0.001847      0.000877      0.002419
     -4.67182      1.51080      9.85776         0.033720     -0.019328      0.025466
      0.78899     -3.48748      7.71477         0.001354      0.000595      0.000135
      0.86440      5.54165      6.62856         0.003820     -0.005632     -0.004868
      0.78119      1.10643      3.14782         0.003138      0.002484     -0.003799
      0.85270     -1.86028      9.84054        -0.000297      0.000403      0.000969
      0.89502      1.46393      6.61764         0.005124      0.005764     -0.002425
      1.53687     -4.92204      9.80730         0.004931      0.003068     -0.000991
      1.91917     -1.09083      7.57427        -0.001702      0.003467      0.001236
      1.98119     -0.55417      4.84739        -0.010888     -0.003392      0.000640
     -2.10825      1.02658     12.22193        -0.005417     -0.002209     -0.001172
     -5.83701     -1.32175      7.22113         0.002441      0.002645     -0.001316
     -1.70150      6.01338      7.14170         0.005149     -0.000417      0.004270
      3.40289      1.22897      3.48668         0.000248     -0.000972      0.011708
      3.72312      0.90572      6.57789         0.003448     -0.000897     -0.004039
      4.57114      3.38631      6.99474         0.003226      0.000500      0.000540
     -4.59752     -1.83246      8.14287         0.001572      0.004912      0.002208
     -1.85157     -0.27106      8.19895         0.004047      0.000755      0.002648
     -1.85208     -0.32625     11.35927         0.002113     -0.002540     -0.000041
     -0.65320      5.03473      6.36482         0.002133      0.000405     -0.001460
     -0.61372      1.98022      6.46427         0.005009      0.000460     -0.002882
     -0.57037      1.98197      3.35462         0.004922      0.002086     -0.001957
      0.73269     -1.93533      8.22984         0.000213      0.001149      0.001668
      0.76102     -1.94151     11.44746         0.002770      0.002030      0.001972
      0.92218     -4.98807      8.31222        -0.000440      0.000796      0.001554
      2.12570      0.27173      3.36180         0.000738     -0.001055      0.005323
      4.96713      1.88323      6.45558         0.005266      0.001596     -0.003352
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25575700 eV

  ML energy  without entropy=     -320.25575700  ML energy(sigma->0) =     -320.25575700

      MLFF:  cpu time      0.0098: real time      0.0202
     LOOP+:  cpu time      0.0098: real time      0.0202

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.64410847 E(eV): -.32025576E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      917  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83500   -14.59202   -12.49456     0.81625    -0.55669     0.33520
  in kB     -27.55003   -29.05751   -24.88078     1.62542    -1.10855     0.66750
  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.   -27.550     -29.057     -24.881       1.625      -1.109       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)
 -----------------------------------------------------------------------------------
      2.14625      0.27699      6.56889         0.002972      0.002133     -0.001933
     -4.26001      2.36988      9.22339        -0.030965     -0.026304     -0.033948
      1.25808     -1.85278      4.83821        -0.032792      0.010712      0.000047
      0.23860     -1.68582      5.20925        -0.007766      0.007643     -0.001060
      1.23483     -2.25075      3.82055        -0.009084      0.001932      0.000152
      1.80467     -2.52698      5.50542        -0.011877      0.000614      0.001027
     -5.04169     -1.76621      9.70596        -0.002737      0.004150      0.000090
     -4.19516     -3.37396      7.78896         0.001926      0.002657      0.002812
     -3.33182     -0.85623      7.88263         0.000330      0.004109      0.002928
     -1.69285      0.08018      9.78864         0.004300      0.000752      0.000873
     -1.72091      1.33146      2.42703         0.003225      0.001423     -0.001905
     -1.66998      1.09574      7.34386         0.005864     -0.000580      0.000989
     -1.07792      1.92113      4.89494         0.002144     -0.003928     -0.001471
     -0.79251      3.53486      6.96518        -0.002549     -0.000233     -0.003511
     -0.73978     -1.37496      7.75644        -0.001031     -0.002507      0.000757
     -0.52094     -1.06005     11.93596         0.001840      0.000873      0.002401
     -4.67142      1.51056      9.85807         0.033543     -0.019088      0.025155
      0.78901     -3.48747      7.71477         0.001296      0.000572      0.000144
      0.86444      5.54159      6.62850         0.003802     -0.005604     -0.004845
      0.78123      1.10645      3.14777         0.003131      0.002476     -0.003852
      0.85270     -1.86028      9.84055        -0.000273      0.000399      0.000964
      0.89508      1.46400      6.61761         0.005109      0.005721     -0.002367
      1.53693     -4.92200      9.80729         0.004904      0.003060     -0.000978
      1.91915     -1.09078      7.57429        -0.001689      0.003409      0.001210
      1.98106     -0.55421      4.84740        -0.010871     -0.003338      0.000639
     -2.10831      1.02656     12.22191        -0.005387     -0.002207     -0.001147
     -5.83698     -1.32172      7.22111         0.002426      0.002621     -0.001302
     -1.70144      6.01337      7.14176         0.005125     -0.000443      0.004262
      3.40290      1.22896      3.48682         0.000253     -0.001003      0.011667
      3.72317      0.90571      6.57785         0.003435     -0.000912     -0.004022
      4.57118      3.38632      6.99475         0.003191      0.000494      0.000538
     -4.59751     -1.83243      8.14289         0.001562      0.004881      0.002207
     -1.85154     -0.27105      8.19897         0.004024      0.000752      0.002648
     -1.85206     -0.32627     11.35927         0.002103     -0.002525     -0.000033
     -0.65318      5.03474      6.36481         0.002132      0.000376     -0.001446
     -0.61369      1.98022      6.46425         0.005012      0.000424     -0.002863
     -0.57034      1.98199      3.35461         0.004915      0.002067     -0.001975
      0.73269     -1.93532      8.22986         0.000208      0.001118      0.001664
      0.76103     -1.94149     11.44748         0.002756      0.002011      0.001960
      0.92218     -4.98807      8.31223        -0.000453      0.000769      0.001567
      2.12570      0.27173      3.36184         0.000721     -0.001060      0.005279
      4.96717      1.88324      6.45555         0.005222      0.001584     -0.003326
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25588116 eV

  ML energy  without entropy=     -320.25588116  ML energy(sigma->0) =     -320.25588116

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.64580120 E(eV): -.32025588E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      918  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83803   -14.59654   -12.49421     0.81302    -0.55597     0.33593
  in kB     -27.55606   -29.06652   -24.88007     1.61898    -1.10712     0.66894
  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.   -27.556     -29.066     -24.880       1.619      -1.107       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)
 -----------------------------------------------------------------------------------
      2.14627      0.27700      6.56887         0.002965      0.002095     -0.001905
     -4.26052      2.36946      9.22284        -0.030597     -0.026113     -0.033684
      1.25756     -1.85261      4.83821        -0.032747      0.010749      0.000046
      0.23811     -1.68534      5.20918        -0.007750      0.007649     -0.001048
      1.23426     -2.25064      3.82056        -0.009078      0.001948      0.000150
      1.80392     -2.52694      5.50548        -0.011858      0.000622      0.001016
     -5.04173     -1.76616      9.70596        -0.002723      0.004123      0.000095
     -4.19514     -3.37392      7.78900         0.001918      0.002643      0.002795
     -3.33181     -0.85618      7.88267         0.000329      0.004084      0.002926
     -1.69280      0.08019      9.78865         0.004281      0.000756      0.000875
     -1.72087      1.33148      2.42701         0.003197      0.001419     -0.001886
     -1.66991      1.09573      7.34387         0.005831     -0.000593      0.000967
     -1.07789      1.92108      4.89492         0.002185     -0.003940     -0.001469
     -0.79254      3.53486      6.96514        -0.002523     -0.000250     -0.003501
     -0.73979     -1.37499      7.75644        -0.001025     -0.002493      0.000773
     -0.52092     -1.06004     11.93599         0.001833      0.000868      0.002383
     -4.67102      1.51033      9.85838         0.033365     -0.018850      0.024846
      0.78903     -3.48746      7.71477         0.001239      0.000550      0.000152
      0.86449      5.54152      6.62844         0.003785     -0.005576     -0.004822
      0.78127      1.10648      3.14773         0.003125      0.002467     -0.003904
      0.85270     -1.86027      9.84056        -0.000248      0.000395      0.000960
      0.89514      1.46407      6.61758         0.005094      0.005678     -0.002309
      1.53699     -4.92196      9.80727         0.004876      0.003051     -0.000965
      1.91913     -1.09074      7.57430        -0.001675      0.003351      0.001184
      1.98093     -0.55425      4.84740        -0.010853     -0.003284      0.000639
     -2.10838      1.02653     12.22190        -0.005356     -0.002204     -0.001122
     -5.83695     -1.32169      7.22110         0.002411      0.002596     -0.001288
     -1.70138      6.01337      7.14181         0.005102     -0.000468      0.004255
      3.40290      1.22895      3.48695         0.000258     -0.001033      0.011626
      3.72321      0.90570      6.57780         0.003421     -0.000927     -0.004005
      4.57122      3.38632      6.99476         0.003155      0.000488      0.000535
     -4.59750     -1.83239      8.14290         0.001553      0.004849      0.002205
     -1.85151     -0.27104      8.19899         0.004001      0.000750      0.002649
     -1.85205     -0.32628     11.35927         0.002093     -0.002511     -0.000025
     -0.65317      5.03474      6.36480         0.002131      0.000347     -0.001431
     -0.61366      1.98022      6.46424         0.005014      0.000387     -0.002843
     -0.57030      1.98200      3.35460         0.004909      0.002048     -0.001992
      0.73269     -1.93531      8.22987         0.000202      0.001086      0.001660
      0.76105     -1.94148     11.44749         0.002742      0.001991      0.001949
      0.92217     -4.98806      8.31224        -0.000465      0.000742      0.001580
      2.12571      0.27172      3.36188         0.000704     -0.001064      0.005235
      4.96721      1.88325      6.45553         0.005179      0.001572     -0.003300
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25600433 eV

  ML energy  without entropy=     -320.25600433  ML energy(sigma->0) =     -320.25600433

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.64749317 E(eV): -.32025600E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      919  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84103   -14.60103   -12.49384     0.80979    -0.55526     0.33665
  in kB     -27.56204   -29.07545   -24.87934     1.61256    -1.10570     0.67037
  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.   -27.562     -29.075     -24.879       1.613      -1.106       0.670
  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)
 -----------------------------------------------------------------------------------
      2.14629      0.27702      6.56886         0.002957      0.002056     -0.001876
     -4.26102      2.36903      9.22230        -0.030231     -0.025923     -0.033423
      1.25704     -1.85245      4.83821        -0.032703      0.010786      0.000044
      0.23762     -1.68486      5.20912        -0.007734      0.007654     -0.001037
      1.23368     -2.25052      3.82057        -0.009073      0.001965      0.000148
      1.80317     -2.52691      5.50555        -0.011838      0.000630      0.001006
     -5.04176     -1.76611      9.70596        -0.002709      0.004096      0.000100
     -4.19511     -3.37389      7.78903         0.001910      0.002629      0.002778
     -3.33181     -0.85613      7.88270         0.000327      0.004059      0.002923
     -1.69275      0.08020      9.78866         0.004262      0.000760      0.000877
     -1.72083      1.33150      2.42698         0.003168      0.001415     -0.001866
     -1.66984      1.09573      7.34389         0.005798     -0.000605      0.000945
     -1.07787      1.92104      4.89490         0.002226     -0.003951     -0.001466
     -0.79257      3.53485      6.96510        -0.002497     -0.000267     -0.003492
     -0.73980     -1.37502      7.75645        -0.001019     -0.002479      0.000789
     -0.52090     -1.06003     11.93602         0.001826      0.000863      0.002365
     -4.67061      1.51009      9.85869         0.033187     -0.018615      0.024538
      0.78905     -3.48745      7.71477         0.001182      0.000527      0.000160
      0.86453      5.54145      6.62838         0.003767     -0.005548     -0.004799
      0.78130      1.10651      3.14769         0.003118      0.002458     -0.003955
      0.85269     -1.86027      9.84057        -0.000224      0.000391      0.000955
      0.89520      1.46413      6.61755         0.005079      0.005634     -0.002251
      1.53705     -4.92193      9.80726         0.004848      0.003043     -0.000953
      1.91911     -1.09070      7.57432        -0.001662      0.003294      0.001158
      1.98080     -0.55429      4.84741        -0.010834     -0.003230      0.000639
     -2.10844      1.02650     12.22188        -0.005326     -0.002200     -0.001097
     -5.83692     -1.32166      7.22108         0.002396      0.002572     -0.001275
     -1.70131      6.01336      7.14186         0.005078     -0.000493      0.004247
      3.40290      1.22894      3.48709         0.000264     -0.001062      0.011584
      3.72325      0.90569      6.57775         0.003408     -0.000942     -0.003987
      4.57126      3.38633      6.99476         0.003120      0.000482      0.000532
     -4.59749     -1.83236      8.14292         0.001544      0.004818      0.002203
     -1.85149     -0.27104      8.19900         0.003977      0.000747      0.002649
     -1.85204     -0.32630     11.35927         0.002083     -0.002497     -0.000017
     -0.65315      5.03474      6.36479         0.002129      0.000318     -0.001417
     -0.61362      1.98023      6.46422         0.005016      0.000351     -0.002822
     -0.57027      1.98202      3.35458         0.004902      0.002030     -0.002010
      0.73269     -1.93530      8.22988         0.000197      0.001055      0.001656
      0.76107     -1.94146     11.44750         0.002728      0.001972      0.001937
      0.92217     -4.98806      8.31225        -0.000476      0.000715      0.001593
      2.12572      0.27171      3.36191         0.000688     -0.001068      0.005191
      4.96724      1.88326      6.45551         0.005137      0.001560     -0.003275
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25612651 eV

  ML energy  without entropy=     -320.25612651  ML energy(sigma->0) =     -320.25612651

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.64918438 E(eV): -.32025613E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      920  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84401   -14.60548   -12.49347     0.80657    -0.55455     0.33736
  in kB     -27.56798   -29.08430   -24.87860     1.60616    -1.10428     0.67179
  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.   -27.568     -29.084     -24.878       1.606      -1.104       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)
 -----------------------------------------------------------------------------------
      2.14631      0.27703      6.56884         0.002950      0.002018     -0.001848
     -4.26152      2.36861      9.22175        -0.029867     -0.025732     -0.033162
      1.25652     -1.85228      4.83821        -0.032658      0.010824      0.000043
      0.23713     -1.68437      5.20905        -0.007718      0.007660     -0.001026
      1.23311     -2.25040      3.82058        -0.009067      0.001982      0.000145
      1.80242     -2.52687      5.50562        -0.011819      0.000638      0.000995
     -5.04179     -1.76606      9.70596        -0.002695      0.004068      0.000105
     -4.19509     -3.37386      7.78907         0.001903      0.002614      0.002761
     -3.33181     -0.85608      7.88274         0.000326      0.004034      0.002920
     -1.69270      0.08021      9.78867         0.004243      0.000765      0.000878
     -1.72079      1.33152      2.42696         0.003140      0.001410     -0.001847
     -1.66977      1.09572      7.34390         0.005765     -0.000618      0.000923
     -1.07784      1.92099      4.89488         0.002267     -0.003963     -0.001464
     -0.79260      3.53485      6.96506        -0.002472     -0.000283     -0.003482
     -0.73982     -1.37505      7.75646        -0.001014     -0.002465      0.000805
     -0.52088     -1.06002     11.93604         0.001819      0.000859      0.002347
     -4.67021      1.50986      9.85899         0.033008     -0.018382      0.024232
      0.78906     -3.48745      7.71477         0.001126      0.000505      0.000168
      0.86458      5.54139      6.62833         0.003750     -0.005521     -0.004776
      0.78134      1.10654      3.14764         0.003112      0.002450     -0.004006
      0.85269     -1.86026      9.84058        -0.000200      0.000387      0.000951
      0.89526      1.46420      6.61752         0.005064      0.005591     -0.002193
      1.53711     -4.92189      9.80725         0.004821      0.003034     -0.000940
      1.91909     -1.09066      7.57433        -0.001649      0.003236      0.001133
      1.98068     -0.55433      4.84742        -0.010815     -0.003175      0.000639
     -2.10851      1.02648     12.22187        -0.005295     -0.002197     -0.001073
     -5.83690     -1.32163      7.22107         0.002382      0.002547     -0.001261
     -1.70125      6.01336      7.14191         0.005055     -0.000518      0.004240
      3.40291      1.22893      3.48723         0.000270     -0.001091      0.011541
      3.72329      0.90568      6.57770         0.003395     -0.000957     -0.003969
      4.57130      3.38633      6.99477         0.003085      0.000476      0.000529
     -4.59748     -1.83233      8.14293         0.001535      0.004787      0.002202
     -1.85146     -0.27103      8.19902         0.003954      0.000744      0.002649
     -1.85202     -0.32632     11.35927         0.002073     -0.002483     -0.000009
     -0.65314      5.03475      6.36478         0.002128      0.000289     -0.001402
     -0.61359      1.98023      6.46420         0.005019      0.000315     -0.002802
     -0.57024      1.98203      3.35457         0.004895      0.002011     -0.002027
      0.73269     -1.93530      8.22989         0.000191      0.001024      0.001652
      0.76109     -1.94145     11.44752         0.002714      0.001952      0.001925
      0.92217     -4.98805      8.31226        -0.000487      0.000689      0.001605
      2.12572      0.27171      3.36195         0.000672     -0.001072      0.005147
      4.96728      1.88327      6.45548         0.005094      0.001548     -0.003249
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25624771 eV

  ML energy  without entropy=     -320.25624771  ML energy(sigma->0) =     -320.25624771

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.65087484 E(eV): -.32025625E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      921  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84697   -14.60988   -12.49309     0.80337    -0.55384     0.33807
  in kB     -27.57387   -29.09308   -24.87784     1.59977    -1.10287     0.67320
  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.   -27.574     -29.093     -24.878       1.600      -1.103       0.673
  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)
 -----------------------------------------------------------------------------------
      2.14633      0.27705      6.56883         0.002943      0.001981     -0.001819
     -4.26202      2.36819      9.22121        -0.029505     -0.025542     -0.032903
      1.25600     -1.85211      4.83822        -0.032613      0.010862      0.000041
      0.23663     -1.68389      5.20898        -0.007702      0.007666     -0.001015
      1.23253     -2.25028      3.82059        -0.009061      0.001999      0.000143
      1.80166     -2.52683      5.50568        -0.011799      0.000646      0.000984
     -5.04182     -1.76602      9.70596        -0.002681      0.004041      0.000111
     -4.19507     -3.37383      7.78910         0.001895      0.002600      0.002744
     -3.33180     -0.85603      7.88277         0.000324      0.004009      0.002918
     -1.69265      0.08022      9.78868         0.004224      0.000769      0.000880
     -1.72075      1.33153      2.42694         0.003113      0.001406     -0.001828
     -1.66970      1.09571      7.34391         0.005732     -0.000631      0.000901
     -1.07782      1.92095      4.89487         0.002308     -0.003974     -0.001462
     -0.79263      3.53485      6.96502        -0.002446     -0.000300     -0.003472
     -0.73983     -1.37508      7.75647        -0.001008     -0.002452      0.000821
     -0.52086     -1.06001     11.93607         0.001812      0.000854      0.002329
     -4.66981      1.50963      9.85930         0.032828     -0.018152      0.023928
      0.78908     -3.48744      7.71478         0.001070      0.000484      0.000176
      0.86463      5.54132      6.62827         0.003732     -0.005493     -0.004753
      0.78138      1.10657      3.14760         0.003105      0.002441     -0.004057
      0.85268     -1.86026      9.84059        -0.000176      0.000383      0.000946
      0.89533      1.46427      6.61749         0.005049      0.005548     -0.002135
      1.53717     -4.92185      9.80724         0.004793      0.003025     -0.000927
      1.91907     -1.09062      7.57435        -0.001635      0.003179      0.001107
      1.98055     -0.55437      4.84743        -0.010796     -0.003121      0.000638
     -2.10857      1.02645     12.22185        -0.005264     -0.002194     -0.001049
     -5.83687     -1.32160      7.22105         0.002367      0.002522     -0.001248
     -1.70119      6.01335      7.14196         0.005031     -0.000543      0.004232
      3.40291      1.22892      3.48737         0.000275     -0.001119      0.011498
      3.72333      0.90566      6.57765         0.003382     -0.000972     -0.003951
      4.57134      3.38634      6.99478         0.003050      0.000470      0.000527
     -4.59747     -1.83229      8.14295         0.001525      0.004756      0.002200
     -1.85143     -0.27103      8.19904         0.003931      0.000742      0.002650
     -1.85201     -0.32633     11.35927         0.002063     -0.002469     -0.000002
     -0.65313      5.03475      6.36477         0.002127      0.000261     -0.001388
     -0.61355      1.98023      6.46418         0.005021      0.000279     -0.002781
     -0.57020      1.98205      3.35456         0.004888      0.001992     -0.002043
      0.73270     -1.93529      8.22990         0.000186      0.000992      0.001648
      0.76111     -1.94144     11.44753         0.002700      0.001932      0.001914
      0.92217     -4.98805      8.31227        -0.000497      0.000662      0.001617
      2.12573      0.27170      3.36198         0.000657     -0.001075      0.005103
      4.96731      1.88328      6.45546         0.005051      0.001536     -0.003223
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25636794 eV

  ML energy  without entropy=     -320.25636794  ML energy(sigma->0) =     -320.25636794

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.65256456 E(eV): -.32025637E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      922  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84990   -14.61425   -12.49270     0.80017    -0.55313     0.33877
  in kB     -27.57971   -29.10178   -24.87707     1.59340    -1.10146     0.67460
  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.   -27.579     -29.102     -24.877       1.593      -1.101       0.675
  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)
 -----------------------------------------------------------------------------------
      2.14635      0.27706      6.56882         0.002936      0.001944     -0.001789
     -4.26251      2.36778      9.22067        -0.029145     -0.025352     -0.032645
      1.25548     -1.85194      4.83822        -0.032568      0.010900      0.000039
      0.23614     -1.68340      5.20891        -0.007685      0.007671     -0.001004
      1.23195     -2.25015      3.82060        -0.009056      0.002016      0.000141
      1.80091     -2.52679      5.50575        -0.011779      0.000654      0.000973
     -5.04186     -1.76597      9.70596        -0.002667      0.004013      0.000116
     -4.19505     -3.37380      7.78913         0.001887      0.002586      0.002727
     -3.33180     -0.85598      7.88281         0.000323      0.003984      0.002915
     -1.69260      0.08023      9.78869         0.004205      0.000773      0.000882
     -1.72072      1.33155      2.42691         0.003085      0.001401     -0.001808
     -1.66963      1.09571      7.34392         0.005699     -0.000643      0.000879
     -1.07779      1.92090      4.89485         0.002349     -0.003986     -0.001459
     -0.79266      3.53485      6.96497        -0.002421     -0.000316     -0.003462
     -0.73984     -1.37511      7.75648        -0.001003     -0.002438      0.000837
     -0.52083     -1.06000     11.93610         0.001805      0.000849      0.002311
     -4.66941      1.50940      9.85960         0.032648     -0.017924      0.023625
      0.78909     -3.48743      7.71478         0.001015      0.000462      0.000183
      0.86467      5.54125      6.62821         0.003714     -0.005465     -0.004730
      0.78142      1.10660      3.14755         0.003099      0.002432     -0.004108
      0.85268     -1.86025      9.84061        -0.000152      0.000379      0.000941
      0.89539      1.46434      6.61746         0.005034      0.005505     -0.002076
      1.53722     -4.92182      9.80723         0.004766      0.003016     -0.000915
      1.91905     -1.09057      7.57436        -0.001622      0.003122      0.001082
      1.98042     -0.55441      4.84743        -0.010776     -0.003066      0.000638
     -2.10864      1.02643     12.22184        -0.005233     -0.002191     -0.001025
     -5.83684     -1.32156      7.22103         0.002352      0.002498     -0.001235
     -1.70113      6.01335      7.14201         0.005008     -0.000567      0.004224
      3.40291      1.22891      3.48751         0.000281     -0.001147      0.011455
      3.72337      0.90565      6.57761         0.003369     -0.000987     -0.003932
      4.57138      3.38635      6.99478         0.003015      0.000464      0.000524
     -4.59746     -1.83226      8.14296         0.001516      0.004725      0.002199
     -1.85140     -0.27102      8.19906         0.003908      0.000739      0.002650
     -1.85199     -0.32635     11.35927         0.002053     -0.002455      0.000006
     -0.65311      5.03475      6.36477         0.002126      0.000233     -0.001373
     -0.61352      1.98024      6.46416         0.005022      0.000243     -0.002760
     -0.57017      1.98206      3.35454         0.004882      0.001973     -0.002060
      0.73270     -1.93528      8.22991         0.000181      0.000961      0.001644
      0.76113     -1.94142     11.44754         0.002686      0.001912      0.001902
      0.92216     -4.98804      8.31228        -0.000507      0.000636      0.001629
      2.12573      0.27169      3.36202         0.000642     -0.001078      0.005058
      4.96735      1.88329      6.45544         0.005009      0.001523     -0.003197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25648720 eV

  ML energy  without entropy=     -320.25648720  ML energy(sigma->0) =     -320.25648720

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.65425354 E(eV): -.32025649E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      923  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85282   -14.61859   -12.49231     0.79698    -0.55243     0.33947
  in kB     -27.58551   -29.11041   -24.87629     1.58705    -1.10006     0.67599
  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.   -27.585     -29.110     -24.876       1.587      -1.100       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)
 -----------------------------------------------------------------------------------
      2.14638      0.27708      6.56880         0.002929      0.001907     -0.001759
     -4.26300      2.36736      9.22014        -0.028787     -0.025163     -0.032388
      1.25496     -1.85177      4.83822        -0.032523      0.010938      0.000037
      0.23564     -1.68291      5.20884        -0.007669      0.007677     -0.000994
      1.23137     -2.25003      3.82061        -0.009050      0.002033      0.000139
      1.80015     -2.52675      5.50581        -0.011760      0.000663      0.000962
     -5.04189     -1.76592      9.70596        -0.002654      0.003986      0.000121
     -4.19502     -3.37376      7.78917         0.001879      0.002572      0.002711
     -3.33179     -0.85593      7.88284         0.000321      0.003959      0.002913
     -1.69255      0.08024      9.78870         0.004187      0.000778      0.000883
     -1.72068      1.33157      2.42689         0.003057      0.001397     -0.001789
     -1.66956      1.09570      7.34393         0.005666     -0.000656      0.000857
     -1.07777      1.92085      4.89483         0.002389     -0.003997     -0.001456
     -0.79269      3.53484      6.96493        -0.002395     -0.000332     -0.003452
     -0.73985     -1.37514      7.75649        -0.000998     -0.002425      0.000852
     -0.52081     -1.05999     11.93613         0.001799      0.000844      0.002293
     -4.66901      1.50918      9.85989         0.032468     -0.017699      0.023324
      0.78911     -3.48743      7.71478         0.000961      0.000440      0.000191
      0.86472      5.54118      6.62815         0.003697     -0.005437     -0.004707
      0.78145      1.10663      3.14750         0.003092      0.002424     -0.004158
      0.85268     -1.86025      9.84062        -0.000129      0.000374      0.000937
      0.89545      1.46441      6.61743         0.005019      0.005462     -0.002018
      1.53728     -4.92178      9.80722         0.004738      0.003006     -0.000902
      1.91903     -1.09053      7.57438        -0.001609      0.003066      0.001057
      1.98029     -0.55445      4.84744        -0.010755     -0.003011      0.000637
     -2.10870      1.02640     12.22183        -0.005202     -0.002188     -0.001001
     -5.83681     -1.32153      7.22102         0.002338      0.002473     -0.001222
     -1.70107      6.01334      7.14206         0.004985     -0.000591      0.004216
      3.40291      1.22889      3.48765         0.000287     -0.001175      0.011411
      3.72341      0.90564      6.57756         0.003356     -0.001002     -0.003914
      4.57141      3.38635      6.99479         0.002980      0.000457      0.000521
     -4.59745     -1.83223      8.14298         0.001506      0.004694      0.002198
     -1.85138     -0.27102      8.19907         0.003885      0.000736      0.002650
     -1.85198     -0.32637     11.35927         0.002044     -0.002442      0.000013
     -0.65310      5.03475      6.36476         0.002124      0.000205     -0.001359
     -0.61349      1.98024      6.46414         0.005024      0.000208     -0.002739
     -0.57014      1.98207      3.35453         0.004875      0.001955     -0.002076
      0.73270     -1.93527      8.22992         0.000175      0.000930      0.001639
      0.76115     -1.94141     11.44756         0.002672      0.001892      0.001891
      0.92216     -4.98804      8.31229        -0.000517      0.000610      0.001640
      2.12573      0.27169      3.36206         0.000627     -0.001080      0.005013
      4.96739      1.88330      6.45542         0.004967      0.001511     -0.003172
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25660551 eV

  ML energy  without entropy=     -320.25660551  ML energy(sigma->0) =     -320.25660551

      MLFF:  cpu time      0.0097: real time      0.0147
     LOOP+:  cpu time      0.0097: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.65594179 E(eV): -.32025661E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      924  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85570   -14.62288   -12.49191     0.79380    -0.55172     0.34016
  in kB     -27.59126   -29.11896   -24.87549     1.58071    -1.09866     0.67737
  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.   -27.591     -29.119     -24.875       1.581      -1.099       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)
 -----------------------------------------------------------------------------------
      2.14640      0.27709      6.56879         0.002923      0.001870     -0.001729
     -4.26348      2.36694      9.21960        -0.028432     -0.024974     -0.032133
      1.25443     -1.85160      4.83822        -0.032478      0.010977      0.000034
      0.23515     -1.68242      5.20878        -0.007653      0.007683     -0.000983
      1.23079     -2.24990      3.82062        -0.009044      0.002050      0.000136
      1.79939     -2.52671      5.50588        -0.011740      0.000671      0.000952
     -5.04192     -1.76587      9.70596        -0.002641      0.003959      0.000126
     -4.19500     -3.37373      7.78920         0.001872      0.002558      0.002694
     -3.33179     -0.85589      7.88288         0.000319      0.003934      0.002911
     -1.69250      0.08025      9.78871         0.004168      0.000782      0.000884
     -1.72064      1.33158      2.42687         0.003030      0.001392     -0.001769
     -1.66949      1.09569      7.34394         0.005632     -0.000668      0.000836
     -1.07774      1.92080      4.89481         0.002430     -0.004008     -0.001454
     -0.79272      3.53484      6.96489        -0.002370     -0.000348     -0.003442
     -0.73987     -1.37517      7.75650        -0.000992     -0.002412      0.000868
     -0.52079     -1.05998     11.93616         0.001792      0.000838      0.002275
     -4.66861      1.50896      9.86019         0.032288     -0.017475      0.023024
      0.78912     -3.48742      7.71478         0.000908      0.000419      0.000198
      0.86476      5.54112      6.62810         0.003679     -0.005410     -0.004685
      0.78149      1.10666      3.14746         0.003086      0.002415     -0.004208
      0.85267     -1.86025      9.84063        -0.000106      0.000370      0.000932
      0.89551      1.46448      6.61741         0.005003      0.005420     -0.001959
      1.53734     -4.92174      9.80720         0.004711      0.002996     -0.000889
      1.91901     -1.09050      7.57439        -0.001596      0.003010      0.001033
      1.98016     -0.55449      4.84745        -0.010734     -0.002956      0.000637
     -2.10876      1.02637     12.22181        -0.005170     -0.002185     -0.000978
     -5.83678     -1.32150      7.22100         0.002323      0.002448     -0.001209
     -1.70101      6.01334      7.14211         0.004962     -0.000615      0.004208
      3.40292      1.22888      3.48779         0.000292     -0.001201      0.011367
      3.72345      0.90563      6.57751         0.003343     -0.001016     -0.003895
      4.57145      3.38636      6.99480         0.002946      0.000451      0.000518
     -4.59744     -1.83219      8.14299         0.001497      0.004664      0.002196
     -1.85135     -0.27101      8.19909         0.003861      0.000733      0.002650
     -1.85196     -0.32639     11.35927         0.002034     -0.002428      0.000020
     -0.65308      5.03475      6.36475         0.002123      0.000177     -0.001345
     -0.61345      1.98024      6.46412         0.005026      0.000172     -0.002718
     -0.57010      1.98209      3.35452         0.004868      0.001936     -0.002092
      0.73270     -1.93527      8.22994         0.000170      0.000899      0.001635
      0.76117     -1.94140     11.44757         0.002658      0.001872      0.001879
      0.92216     -4.98803      8.31230        -0.000526      0.000585      0.001652
      2.12574      0.27168      3.36209         0.000613     -0.001082      0.004969
      4.96742      1.88331      6.45539         0.004926      0.001498     -0.003146
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25672287 eV

  ML energy  without entropy=     -320.25672287  ML energy(sigma->0) =     -320.25672287

      MLFF:  cpu time      0.0098: real time      0.0145
     LOOP+:  cpu time      0.0098: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.65762931 E(eV): -.32025672E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      925  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85857   -14.62714   -12.49150     0.79063    -0.55103     0.34085
  in kB     -27.59696   -29.12743   -24.87468     1.57440    -1.09727     0.67875
  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.   -27.597     -29.127     -24.875       1.574      -1.097       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)
 -----------------------------------------------------------------------------------
      2.14642      0.27711      6.56878         0.002916      0.001834     -0.001699
     -4.26396      2.36653      9.21907        -0.028079     -0.024785     -0.031879
      1.25391     -1.85142      4.83822        -0.032433      0.011015      0.000032
      0.23465     -1.68193      5.20871        -0.007637      0.007689     -0.000972
      1.23021     -2.24977      3.82063        -0.009038      0.002067      0.000134
      1.79863     -2.52667      5.50594        -0.011720      0.000679      0.000941
     -5.04196     -1.76582      9.70597        -0.002627      0.003931      0.000131
     -4.19498     -3.37370      7.78923         0.001864      0.002544      0.002678
     -3.33179     -0.85584      7.88291         0.000317      0.003909      0.002908
     -1.69244      0.08026      9.78872         0.004150      0.000786      0.000886
     -1.72060      1.33160      2.42685         0.003003      0.001388     -0.001750
     -1.66942      1.09568      7.34396         0.005599     -0.000681      0.000814
     -1.07771      1.92076      4.89480         0.002470     -0.004019     -0.001451
     -0.79275      3.53484      6.96485        -0.002344     -0.000364     -0.003432
     -0.73988     -1.37520      7.75651        -0.000987     -0.002399      0.000883
     -0.52077     -1.05997     11.93619         0.001785      0.000833      0.002258
     -4.66822      1.50873      9.86048         0.032107     -0.017255      0.022727
      0.78914     -3.48741      7.71478         0.000855      0.000397      0.000205
      0.86481      5.54105      6.62804         0.003661     -0.005382     -0.004662
      0.78153      1.10669      3.14741         0.003079      0.002406     -0.004257
      0.85267     -1.86024      9.84064        -0.000083      0.000365      0.000927
      0.89557      1.46454      6.61738         0.004988      0.005377     -0.001900
      1.53740     -4.92171      9.80719         0.004683      0.002987     -0.000877
      1.91899     -1.09046      7.57440        -0.001583      0.002954      0.001008
      1.98003     -0.55453      4.84746        -0.010713     -0.002902      0.000637
     -2.10883      1.02635     12.22180        -0.005139     -0.002182     -0.000954
     -5.83675     -1.32147      7.22099         0.002308      0.002424     -0.001196
     -1.70095      6.01333      7.14216         0.004938     -0.000638      0.004199
      3.40292      1.22887      3.48793         0.000298     -0.001227      0.011322
      3.72349      0.90562      6.57746         0.003330     -0.001031     -0.003876
      4.57149      3.38636      6.99480         0.002911      0.000444      0.000516
     -4.59743     -1.83216      8.14301         0.001487      0.004633      0.002195
     -1.85132     -0.27101      8.19911         0.003838      0.000730      0.002649
     -1.85195     -0.32640     11.35927         0.002025     -0.002415      0.000027
     -0.65307      5.03476      6.36474         0.002122      0.000150     -0.001331
     -0.61342      1.98024      6.46410         0.005027      0.000137     -0.002697
     -0.57007      1.98210      3.35450         0.004862      0.001918     -0.002108
      0.73270     -1.93526      8.22995         0.000165      0.000869      0.001631
      0.76118     -1.94138     11.44758         0.002645      0.001851      0.001867
      0.92215     -4.98803      8.31232        -0.000535      0.000559      0.001663
      2.12574      0.27167      3.36213         0.000599     -0.001083      0.004924
      4.96746      1.88332      6.45537         0.004884      0.001485     -0.003120
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25683930 eV

  ML energy  without entropy=     -320.25683930  ML energy(sigma->0) =     -320.25683930

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.65931611 E(eV): -.32025684E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      926  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86141   -14.63135   -12.49108     0.78747    -0.55033     0.34153
  in kB     -27.60262   -29.13583   -24.87385     1.56810    -1.09588     0.68011
  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.   -27.602     -29.136     -24.874       1.568      -1.096       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)
 -----------------------------------------------------------------------------------
      2.14644      0.27712      6.56876         0.002909      0.001799     -0.001668
     -4.26444      2.36612      9.21854        -0.027728     -0.024597     -0.031627
      1.25338     -1.85125      4.83822        -0.032388      0.011054      0.000029
      0.23415     -1.68143      5.20865        -0.007621      0.007695     -0.000962
      1.22962     -2.24964      3.82064        -0.009032      0.002084      0.000131
      1.79787     -2.52663      5.50600        -0.011701      0.000688      0.000929
     -5.04199     -1.76577      9.70597        -0.002614      0.003904      0.000137
     -4.19495     -3.37367      7.78927         0.001856      0.002530      0.002661
     -3.33178     -0.85579      7.88295         0.000315      0.003884      0.002906
     -1.69239      0.08027      9.78873         0.004131      0.000791      0.000887
     -1.72056      1.33162      2.42683         0.002976      0.001383     -0.001731
     -1.66936      1.09568      7.34397         0.005565     -0.000693      0.000793
     -1.07769      1.92071      4.89478         0.002510     -0.004030     -0.001448
     -0.79278      3.53483      6.96481        -0.002319     -0.000379     -0.003422
     -0.73989     -1.37523      7.75652        -0.000982     -0.002386      0.000898
     -0.52075     -1.05996     11.93622         0.001778      0.000828      0.002240
     -4.66782      1.50851      9.86077         0.031926     -0.017036      0.022431
      0.78915     -3.48741      7.71479         0.000803      0.000376      0.000212
      0.86485      5.54099      6.62798         0.003644     -0.005354     -0.004639
      0.78157      1.10672      3.14736         0.003073      0.002397     -0.004306
      0.85267     -1.86024      9.84065        -0.000060      0.000360      0.000923
      0.89563      1.46461      6.61736         0.004973      0.005334     -0.001841
      1.53746     -4.92167      9.80718         0.004656      0.002976     -0.000864
      1.91897     -1.09042      7.57442        -0.001569      0.002898      0.000983
      1.97989     -0.55457      4.84746        -0.010691     -0.002847      0.000636
     -2.10889      1.02632     12.22179        -0.005107     -0.002179     -0.000931
     -5.83672     -1.32144      7.22097         0.002294      0.002399     -0.001183
     -1.70089      6.01332      7.14221         0.004915     -0.000661      0.004191
      3.40292      1.22885      3.48807         0.000304     -0.001253      0.011277
      3.72353      0.90561      6.57741         0.003318     -0.001046     -0.003857
      4.57152      3.38637      6.99481         0.002877      0.000438      0.000513
     -4.59742     -1.83213      8.14302         0.001478      0.004602      0.002193
     -1.85130     -0.27100      8.19913         0.003815      0.000727      0.002649
     -1.85194     -0.32642     11.35927         0.002016     -0.002401      0.000034
     -0.65305      5.03476      6.36473         0.002120      0.000122     -0.001317
     -0.61338      1.98024      6.46408         0.005029      0.000102     -0.002675
     -0.57004      1.98212      3.35449         0.004856      0.001900     -0.002123
      0.73270     -1.93525      8.22996         0.000160      0.000838      0.001626
      0.76120     -1.94137     11.44760         0.002631      0.001831      0.001856
      0.92215     -4.98802      8.31233        -0.000543      0.000534      0.001673
      2.12575      0.27166      3.36216         0.000586     -0.001084      0.004879
      4.96749      1.88333      6.45535         0.004843      0.001472     -0.003095
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25695479 eV

  ML energy  without entropy=     -320.25695479  ML energy(sigma->0) =     -320.25695479

      MLFF:  cpu time      0.0110: real time      0.0119
     LOOP+:  cpu time      0.0110: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.66100220 E(eV): -.32025695E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      927  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86422   -14.63553   -12.49066     0.78432    -0.54963     0.34221
  in kB     -27.60823   -29.14415   -24.87301     1.56183    -1.09450     0.68146
  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.   -27.608     -29.144     -24.873       1.562      -1.094       0.682
  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)
 -----------------------------------------------------------------------------------
      2.14646      0.27714      6.56875         0.002903      0.001763     -0.001637
     -4.26491      2.36571      9.21801        -0.027379     -0.024409     -0.031376
      1.25285     -1.85107      4.83822        -0.032342      0.011093      0.000026
      0.23365     -1.68094      5.20858        -0.007605      0.007701     -0.000952
      1.22904     -2.24951      3.82065        -0.009026      0.002101      0.000129
      1.79710     -2.52658      5.50607        -0.011681      0.000696      0.000919
     -5.04202     -1.76572      9.70597        -0.002601      0.003876      0.000142
     -4.19493     -3.37364      7.78930         0.001849      0.002516      0.002645
     -3.33178     -0.85574      7.88298         0.000313      0.003860      0.002904
     -1.69234      0.08027      9.78874         0.004113      0.000795      0.000888
     -1.72053      1.33163      2.42680         0.002949      0.001379     -0.001711
     -1.66929      1.09567      7.34398         0.005532     -0.000705      0.000772
     -1.07766      1.92066      4.89476         0.002550     -0.004041     -0.001445
     -0.79281      3.53483      6.96476        -0.002293     -0.000395     -0.003411
     -0.73990     -1.37526      7.75653        -0.000977     -0.002373      0.000913
     -0.52072     -1.05995     11.93624         0.001771      0.000822      0.002222
     -4.66742      1.50830      9.86106         0.031745     -0.016820      0.022137
      0.78916     -3.48740      7.71479         0.000751      0.000355      0.000219
      0.86490      5.54092      6.62792         0.003626     -0.005327     -0.004617
      0.78160      1.10675      3.14731         0.003066      0.002389     -0.004355
      0.85267     -1.86023      9.84066        -0.000037      0.000355      0.000918
      0.89569      1.46468      6.61733         0.004957      0.005292     -0.001783
      1.53751     -4.92163      9.80717         0.004628      0.002966     -0.000852
      1.91895     -1.09038      7.57443        -0.001556      0.002842      0.000959
      1.97976     -0.55461      4.84747        -0.010669     -0.002792      0.000636
     -2.10895      1.02629     12.22178        -0.005076     -0.002175     -0.000908
     -5.83669     -1.32141      7.22096         0.002279      0.002374     -0.001170
     -1.70083      6.01332      7.14226         0.004893     -0.000684      0.004182
      3.40293      1.22884      3.48821         0.000310     -0.001278      0.011231
      3.72358      0.90560      6.57737         0.003305     -0.001060     -0.003838
      4.57156      3.38638      6.99481         0.002843      0.000431      0.000510
     -4.59741     -1.83210      8.14304         0.001468      0.004571      0.002192
     -1.85127     -0.27100      8.19915         0.003792      0.000724      0.002649
     -1.85192     -0.32644     11.35927         0.002006     -0.002388      0.000041
     -0.65304      5.03476      6.36472         0.002118      0.000095     -0.001303
     -0.61335      1.98025      6.46406         0.005030      0.000068     -0.002653
     -0.57000      1.98213      3.35447         0.004850      0.001882     -0.002138
      0.73270     -1.93525      8.22997         0.000155      0.000807      0.001621
      0.76122     -1.94136     11.44761         0.002617      0.001810      0.001844
      0.92215     -4.98802      8.31234        -0.000551      0.000509      0.001684
      2.12575      0.27166      3.36220         0.000573     -0.001085      0.004834
      4.96753      1.88334      6.45533         0.004802      0.001460     -0.003069
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25706936 eV

  ML energy  without entropy=     -320.25706936  ML energy(sigma->0) =     -320.25706936

      MLFF:  cpu time      0.0108: real time      0.0121
     LOOP+:  cpu time      0.0108: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.66268759 E(eV): -.32025707E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      928  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86702   -14.63967   -12.49023     0.78117    -0.54894     0.34289
  in kB     -27.61379   -29.15238   -24.87216     1.55557    -1.09312     0.68280
  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.   -27.614     -29.152     -24.872       1.556      -1.093       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)
 -----------------------------------------------------------------------------------
      2.14648      0.27715      6.56874         0.002896      0.001728     -0.001606
     -4.26538      2.36530      9.21748        -0.027032     -0.024222     -0.031126
      1.25233     -1.85089      4.83822        -0.032297      0.011132      0.000023
      0.23316     -1.68044      5.20852        -0.007589      0.007707     -0.000942
      1.22845     -2.24938      3.82066        -0.009020      0.002118      0.000127
      1.79634     -2.52654      5.50613        -0.011662      0.000705      0.000908
     -5.04205     -1.76567      9.70597        -0.002588      0.003849      0.000147
     -4.19491     -3.37361      7.78933         0.001841      0.002502      0.002629
     -3.33178     -0.85569      7.88302         0.000311      0.003835      0.002901
     -1.69229      0.08028      9.78875         0.004095      0.000799      0.000890
     -1.72049      1.33165      2.42678         0.002922      0.001374     -0.001692
     -1.66922      1.09566      7.34399         0.005498     -0.000717      0.000751
     -1.07763      1.92061      4.89474         0.002590     -0.004052     -0.001441
     -0.79284      3.53482      6.96472        -0.002268     -0.000410     -0.003401
     -0.73991     -1.37529      7.75654        -0.000972     -0.002360      0.000928
     -0.52070     -1.05994     11.93627         0.001764      0.000816      0.002204
     -4.66703      1.50808      9.86134         0.031564     -0.016607      0.021845
      0.78917     -3.48740      7.71479         0.000700      0.000334      0.000225
      0.86494      5.54085      6.62787         0.003609     -0.005299     -0.004594
      0.78164      1.10678      3.14726         0.003060      0.002380     -0.004403
      0.85267     -1.86023      9.84067        -0.000015      0.000349      0.000913
      0.89575      1.46474      6.61731         0.004942      0.005249     -0.001724
      1.53757     -4.92160      9.80716         0.004601      0.002956     -0.000840
      1.91893     -1.09034      7.57444        -0.001543      0.002787      0.000935
      1.97963     -0.55464      4.84748        -0.010646     -0.002737      0.000635
     -2.10902      1.02627     12.22176        -0.005044     -0.002172     -0.000885
     -5.83667     -1.32138      7.22094         0.002265      0.002350     -0.001157
     -1.70077      6.01331      7.14232         0.004870     -0.000706      0.004173
      3.40293      1.22883      3.48835         0.000316     -0.001303      0.011185
      3.72362      0.90558      6.57732         0.003293     -0.001075     -0.003818
      4.57160      3.38638      6.99482         0.002808      0.000424      0.000508
     -4.59740     -1.83206      8.14305         0.001458      0.004541      0.002191
     -1.85124     -0.27099      8.19917         0.003768      0.000720      0.002649
     -1.85191     -0.32645     11.35927         0.001997     -0.002375      0.000047
     -0.65302      5.03476      6.36471         0.002117      0.000068     -0.001289
     -0.61331      1.98025      6.46404         0.005031      0.000033     -0.002631
     -0.56997      1.98214      3.35446         0.004844      0.001863     -0.002153
      0.73271     -1.93524      8.22998         0.000150      0.000777      0.001617
      0.76124     -1.94134     11.44762         0.002603      0.001789      0.001832
      0.92214     -4.98801      8.31235        -0.000558      0.000484      0.001694
      2.12576      0.27165      3.36223         0.000560     -0.001085      0.004788
      4.96756      1.88335      6.45530         0.004761      0.001447     -0.003043
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25718301 eV

  ML energy  without entropy=     -320.25718301  ML energy(sigma->0) =     -320.25718301

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.66437227 E(eV): -.32025718E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      929  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86978   -14.64376   -12.48979     0.77804    -0.54825     0.34355
  in kB     -27.61930   -29.16054   -24.87129     1.54934    -1.09175     0.68413
  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.   -27.619     -29.160     -24.871       1.549      -1.092       0.684
  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)
 -----------------------------------------------------------------------------------
      2.14650      0.27716      6.56873         0.002890      0.001693     -0.001575
     -4.26584      2.36489      9.21696        -0.026687     -0.024035     -0.030878
      1.25180     -1.85071      4.83822        -0.032251      0.011171      0.000020
      0.23266     -1.67994      5.20845        -0.007573      0.007714     -0.000932
      1.22786     -2.24925      3.82067        -0.009013      0.002135      0.000124
      1.79557     -2.52650      5.50619        -0.011642      0.000713      0.000897
     -5.04208     -1.76562      9.70597        -0.002576      0.003822      0.000152
     -4.19489     -3.37358      7.78937         0.001833      0.002488      0.002613
     -3.33177     -0.85564      7.88305         0.000309      0.003811      0.002899
     -1.69224      0.08029      9.78877         0.004077      0.000803      0.000891
     -1.72045      1.33167      2.42676         0.002895      0.001369     -0.001673
     -1.66915      1.09565      7.34400         0.005465     -0.000729      0.000730
     -1.07760      1.92056      4.89472         0.002630     -0.004063     -0.001438
     -0.79287      3.53482      6.96468        -0.002243     -0.000425     -0.003390
     -0.73993     -1.37532      7.75655        -0.000967     -0.002347      0.000943
     -0.52068     -1.05992     11.93630         0.001758      0.000811      0.002187
     -4.66663      1.50787      9.86162         0.031382     -0.016396      0.021555
      0.78918     -3.48739      7.71479         0.000650      0.000314      0.000232
      0.86499      5.54079      6.62781         0.003591     -0.005271     -0.004572
      0.78168      1.10681      3.14721         0.003053      0.002371     -0.004451
      0.85267     -1.86022      9.84069         0.000007      0.000344      0.000909
      0.89581      1.46481      6.61728         0.004926      0.005207     -0.001664
      1.53763     -4.92156      9.80715         0.004574      0.002945     -0.000827
      1.91891     -1.09031      7.57445        -0.001530      0.002732      0.000911
      1.97950     -0.55468      4.84749        -0.010623     -0.002681      0.000635
     -2.10908      1.02624     12.22175        -0.005012     -0.002169     -0.000862
     -5.83664     -1.32135      7.22093         0.002250      0.002325     -0.001145
     -1.70070      6.01330      7.14237         0.004847     -0.000728      0.004165
      3.40294      1.22881      3.48849         0.000322     -0.001327      0.011139
      3.72366      0.90557      6.57727         0.003280     -0.001089     -0.003799
      4.57163      3.38639      6.99483         0.002775      0.000418      0.000505
     -4.59739     -1.83203      8.14307         0.001448      0.004510      0.002190
     -1.85121     -0.27099      8.19918         0.003745      0.000717      0.002648
     -1.85189     -0.32647     11.35927         0.001989     -0.002362      0.000054
     -0.65301      5.03476      6.36470         0.002115      0.000042     -0.001275
     -0.61328      1.98025      6.46402         0.005032     -0.000001     -0.002609
     -0.56993      1.98216      3.35444         0.004837      0.001845     -0.002168
      0.73271     -1.93523      8.22999         0.000145      0.000747      0.001612
      0.76126     -1.94133     11.44763         0.002589      0.001768      0.001821
      0.92214     -4.98801      8.31236        -0.000565      0.000460      0.001703
      2.12576      0.27164      3.36227         0.000547     -0.001084      0.004743
      4.96759      1.88337      6.45528         0.004721      0.001433     -0.003018
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25729577 eV

  ML energy  without entropy=     -320.25729577  ML energy(sigma->0) =     -320.25729577

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.66605626 E(eV): -.32025730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      930  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87253   -14.64782   -12.48935     0.77492    -0.54757     0.34422
  in kB     -27.62476   -29.16863   -24.87040     1.54313    -1.09038     0.68545
  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.   -27.625     -29.169     -24.870       1.543      -1.090       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)
 -----------------------------------------------------------------------------------
      2.14652      0.27718      6.56871         0.002884      0.001659     -0.001544
     -4.26630      2.36449      9.21644        -0.026345     -0.023849     -0.030631
      1.25127     -1.85053      4.83822        -0.032206      0.011211      0.000016
      0.23216     -1.67943      5.20839        -0.007557      0.007720     -0.000922
      1.22727     -2.24911      3.82067        -0.009007      0.002152      0.000121
      1.79481     -2.52645      5.50625        -0.011623      0.000721      0.000886
     -5.04212     -1.76558      9.70597        -0.002563      0.003794      0.000157
     -4.19486     -3.37354      7.78940         0.001826      0.002474      0.002597
     -3.33177     -0.85560      7.88309         0.000307      0.003786      0.002897
     -1.69219      0.08030      9.78878         0.004059      0.000807      0.000892
     -1.72042      1.33169      2.42674         0.002869      0.001365     -0.001653
     -1.66908      1.09564      7.34401         0.005431     -0.000741      0.000709
     -1.07757      1.92051      4.89471         0.002670     -0.004073     -0.001435
     -0.79290      3.53482      6.96464        -0.002217     -0.000440     -0.003380
     -0.73994     -1.37535      7.75656        -0.000962     -0.002335      0.000957
     -0.52066     -1.05991     11.93633         0.001751      0.000805      0.002169
     -4.66624      1.50765      9.86190         0.031200     -0.016187      0.021267
      0.78920     -3.48739      7.71479         0.000600      0.000293      0.000238
      0.86503      5.54072      6.62775         0.003574     -0.005244     -0.004549
      0.78172      1.10684      3.14715         0.003047      0.002362     -0.004498
      0.85266     -1.86022      9.84070         0.000029      0.000338      0.000904
      0.89588      1.46488      6.61726         0.004910      0.005164     -0.001605
      1.53769     -4.92152      9.80714         0.004547      0.002935     -0.000815
      1.91889     -1.09027      7.57447        -0.001517      0.002678      0.000887
      1.97937     -0.55471      4.84750        -0.010600     -0.002626      0.000634
     -2.10914      1.02621     12.22174        -0.004980     -0.002165     -0.000840
     -5.83661     -1.32132      7.22091         0.002236      0.002300     -0.001132
     -1.70064      6.01330      7.14242         0.004824     -0.000750      0.004156
      3.40294      1.22880      3.48862         0.000328     -0.001351      0.011092
      3.72370      0.90556      6.57722         0.003268     -0.001104     -0.003779
      4.57167      3.38639      6.99483         0.002741      0.000411      0.000502
     -4.59737     -1.83200      8.14309         0.001438      0.004480      0.002188
     -1.85119     -0.27098      8.19920         0.003722      0.000714      0.002648
     -1.85188     -0.32649     11.35927         0.001980     -0.002349      0.000060
     -0.65299      5.03476      6.36469         0.002114      0.000015     -0.001261
     -0.61324      1.98025      6.46400         0.005032     -0.000035     -0.002586
     -0.56990      1.98217      3.35443         0.004832      0.001828     -0.002182
      0.73271     -1.93523      8.23000         0.000140      0.000717      0.001607
      0.76128     -1.94132     11.44765         0.002575      0.001747      0.001809
      0.92214     -4.98801      8.31237        -0.000572      0.000435      0.001713
      2.12577      0.27163      3.36230         0.000535     -0.001084      0.004698
      4.96763      1.88338      6.45526         0.004681      0.001420     -0.002992
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25740762 eV

  ML energy  without entropy=     -320.25740762  ML energy(sigma->0) =     -320.25740762

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.66773956 E(eV): -.32025741E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      931  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87524   -14.65184   -12.48889     0.77181    -0.54688     0.34487
  in kB     -27.63017   -29.17663   -24.86949     1.53693    -1.08902     0.68675
  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.   -27.630     -29.177     -24.869       1.537      -1.089       0.687
  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)
 -----------------------------------------------------------------------------------
      2.14654      0.27719      6.56870         0.002878      0.001625     -0.001513
     -4.26675      2.36409      9.21592        -0.026005     -0.023664     -0.030386
      1.25074     -1.85035      4.83822        -0.032160      0.011251      0.000013
      0.23166     -1.67893      5.20833        -0.007541      0.007726     -0.000912
      1.22667     -2.24898      3.82068        -0.009001      0.002170      0.000119
      1.79404     -2.52641      5.50631        -0.011605      0.000730      0.000876
     -5.04215     -1.76553      9.70597        -0.002551      0.003767      0.000162
     -4.19484     -3.37351      7.78943         0.001818      0.002460      0.002581
     -3.33176     -0.85555      7.88313         0.000305      0.003762      0.002895
     -1.69214      0.08031      9.78879         0.004040      0.000812      0.000893
     -1.72038      1.33170      2.42672         0.002843      0.001360     -0.001634
     -1.66901      1.09563      7.34402         0.005397     -0.000753      0.000688
     -1.07754      1.92046      4.89469         0.002709     -0.004084     -0.001431
     -0.79293      3.53481      6.96460        -0.002192     -0.000455     -0.003369
     -0.73995     -1.37538      7.75657        -0.000957     -0.002322      0.000972
     -0.52064     -1.05990     11.93635         0.001744      0.000799      0.002152
     -4.66585      1.50744      9.86218         0.031018     -0.015981      0.020980
      0.78921     -3.48738      7.71480         0.000552      0.000273      0.000244
      0.86508      5.54065      6.62769         0.003557     -0.005216     -0.004527
      0.78176      1.10687      3.14710         0.003040      0.002354     -0.004545
      0.85266     -1.86021      9.84071         0.000050      0.000332      0.000899
      0.89594      1.46494      6.61724         0.004894      0.005122     -0.001546
      1.53774     -4.92149      9.80713         0.004519      0.002924     -0.000803
      1.91887     -1.09023      7.57448        -0.001504      0.002623      0.000864
      1.97924     -0.55475      4.84750        -0.010576     -0.002571      0.000633
     -2.10921      1.02619     12.22173        -0.004948     -0.002162     -0.000817
     -5.83658     -1.32129      7.22090         0.002221      0.002276     -0.001120
     -1.70058      6.01329      7.14247         0.004802     -0.000772      0.004146
      3.40294      1.22878      3.48876         0.000334     -0.001374      0.011045
      3.72374      0.90555      6.57718         0.003256     -0.001118     -0.003759
      4.57170      3.38640      6.99484         0.002707      0.000404      0.000500
     -4.59736     -1.83197      8.14310         0.001428      0.004449      0.002187
     -1.85116     -0.27098      8.19922         0.003698      0.000710      0.002647
     -1.85186     -0.32650     11.35927         0.001971     -0.002336      0.000067
     -0.65298      5.03476      6.36468         0.002112     -0.000011     -0.001248
     -0.61321      1.98025      6.46399         0.005033     -0.000068     -0.002564
     -0.56987      1.98218      3.35441         0.004826      0.001810     -0.002196
      0.73271     -1.93522      8.23001         0.000135      0.000687      0.001602
      0.76130     -1.94130     11.44766         0.002561      0.001726      0.001797
      0.92213     -4.98800      8.31238        -0.000578      0.000411      0.001722
      2.12577      0.27163      3.36233         0.000524     -0.001083      0.004653
      4.96766      1.88339      6.45524         0.004641      0.001407     -0.002966
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25751859 eV

  ML energy  without entropy=     -320.25751859  ML energy(sigma->0) =     -320.25751859

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.66942219 E(eV): -.32025752E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      932  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87796   -14.65582   -12.48843     0.76871    -0.54620     0.34553
  in kB     -27.63558   -29.18456   -24.86857     1.53075    -1.08766     0.68806
  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.   -27.635     -29.184     -24.868       1.531      -1.088       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)
 -----------------------------------------------------------------------------------
      2.14657      0.27720      6.56869         0.002871      0.001591     -0.001481
     -4.26721      2.36368      9.21540        -0.025668     -0.023478     -0.030142
      1.25020     -1.85017      4.83822        -0.032114      0.011290      0.000009
      0.23116     -1.67842      5.20826        -0.007528      0.007731     -0.000901
      1.22608     -2.24884      3.82069        -0.008994      0.002187      0.000116
      1.79327     -2.52636      5.50637        -0.011586      0.000738      0.000866
     -5.04218     -1.76548      9.70598        -0.002538      0.003739      0.000167
     -4.19482     -3.37348      7.78946         0.001811      0.002447      0.002566
     -3.33176     -0.85550      7.88316         0.000302      0.003738      0.002893
     -1.69209      0.08032      9.78880         0.004022      0.000816      0.000894
     -1.72034      1.33172      2.42670         0.002817      0.001355     -0.001614
     -1.66894      1.09563      7.34403         0.005363     -0.000764      0.000667
     -1.07751      1.92041      4.89467         0.002749     -0.004094     -0.001427
     -0.79295      3.53481      6.96455        -0.002167     -0.000470     -0.003359
     -0.73996     -1.37541      7.75658        -0.000952     -0.002310      0.000986
     -0.52061     -1.05989     11.93638         0.001737      0.000793      0.002134
     -4.66545      1.50724      9.86245         0.030837     -0.015777      0.020696
      0.78921     -3.48738      7.71480         0.000503      0.000253      0.000250
      0.86512      5.54059      6.62764         0.003541     -0.005188     -0.004506
      0.78179      1.10690      3.14705         0.003034      0.002345     -0.004592
      0.85266     -1.86021      9.84072         0.000072      0.000326      0.000895
      0.89600      1.46501      6.61721         0.004879      0.005080     -0.001487
      1.53780     -4.92145      9.80712         0.004492      0.002912     -0.000791
      1.91885     -1.09020      7.57449        -0.001491      0.002569      0.000841
      1.97911     -0.55478      4.84751        -0.010552     -0.002516      0.000633
     -2.10927      1.02616     12.22172        -0.004915     -0.002159     -0.000795
     -5.83655     -1.32126      7.22088         0.002207      0.002251     -0.001108
     -1.70052      6.01328      7.14252         0.004779     -0.000793      0.004137
      3.40295      1.22876      3.48890         0.000340     -0.001396      0.010997
      3.72378      0.90553      6.57713         0.003244     -0.001132     -0.003739
      4.57174      3.38640      6.99485         0.002677      0.000398      0.000497
     -4.59735     -1.83193      8.14312         0.001418      0.004419      0.002186
     -1.85113     -0.27097      8.19924         0.003675      0.000707      0.002646
     -1.85185     -0.32652     11.35927         0.001962     -0.002323      0.000073
     -0.65296      5.03477      6.36467         0.002110     -0.000037     -0.001234
     -0.61317      1.98025      6.46397         0.005033     -0.000102     -0.002541
     -0.56983      1.98220      3.35440         0.004820      0.001792     -0.002210
      0.73271     -1.93522      8.23003         0.000130      0.000657      0.001597
      0.76131     -1.94129     11.44767         0.002548      0.001705      0.001786
      0.92213     -4.98800      8.31240        -0.000583      0.000388      0.001731
      2.12577      0.27162      3.36237         0.000512     -0.001081      0.004608
      4.96770      1.88340      6.45522         0.004602      0.001394     -0.002941
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25762869 eV

  ML energy  without entropy=     -320.25762869  ML energy(sigma->0) =     -320.25762869

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.67110414 E(eV): -.32025763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      933  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88063   -14.65976   -12.48796     0.76562    -0.54552     0.34617
  in kB     -27.64089   -29.19240   -24.86763     1.52460    -1.08631     0.68934
  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.   -27.641     -29.192     -24.868       1.525      -1.086       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)
 -----------------------------------------------------------------------------------
      2.14659      0.27722      6.56868         0.002865      0.001557     -0.001450
     -4.26765      2.36328      9.21489        -0.025332     -0.023294     -0.029899
      1.24967     -1.84998      4.83822        -0.032069      0.011330      0.000005
      0.23065     -1.67791      5.20820        -0.007511      0.007737     -0.000892
      1.22548     -2.24870      3.82070        -0.008988      0.002204      0.000113
      1.79250     -2.52632      5.50643        -0.011568      0.000746      0.000856
     -5.04221     -1.76543      9.70598        -0.002526      0.003712      0.000172
     -4.19479     -3.37345      7.78950         0.001803      0.002433      0.002550
     -3.33176     -0.85545      7.88320         0.000300      0.003714      0.002891
     -1.69204      0.08033      9.78881         0.004004      0.000820      0.000895
     -1.72031      1.33174      2.42668         0.002791      0.001351     -0.001595
     -1.66887      1.09562      7.34404         0.005330     -0.000776      0.000647
     -1.07747      1.92036      4.89465         0.002788     -0.004105     -0.001424
     -0.79298      3.53480      6.96451        -0.002142     -0.000484     -0.003348
     -0.73997     -1.37544      7.75659        -0.000947     -0.002298      0.001001
     -0.52059     -1.05988     11.93641         0.001730      0.000787      0.002117
     -4.66506      1.50703      9.86272         0.030655     -0.015575      0.020413
      0.78922     -3.48737      7.71480         0.000456      0.000233      0.000256
      0.86517      5.54052      6.62758         0.003524     -0.005160     -0.004485
      0.78183      1.10693      3.14699         0.003027      0.002336     -0.004639
      0.85266     -1.86020      9.84073         0.000093      0.000320      0.000890
      0.89606      1.46507      6.61719         0.004863      0.005038     -0.001427
      1.53786     -4.92141      9.80711         0.004465      0.002901     -0.000779
      1.91884     -1.09016      7.57450        -0.001478      0.002516      0.000817
      1.97898     -0.55482      4.84752        -0.010527     -0.002461      0.000632
     -2.10933      1.02613     12.22171        -0.004883     -0.002155     -0.000773
     -5.83652     -1.32123      7.22087         0.002193      0.002226     -0.001096
     -1.70046      6.01327      7.14257         0.004757     -0.000814      0.004128
      3.40295      1.22875      3.48904         0.000346     -0.001419      0.010949
      3.72382      0.90552      6.57708         0.003232     -0.001146     -0.003718
      4.57177      3.38641      6.99485         0.002644      0.000391      0.000494
     -4.59734     -1.83190      8.14313         0.001408      0.004389      0.002185
     -1.85111     -0.27097      8.19926         0.003652      0.000704      0.002646
     -1.85184     -0.32654     11.35927         0.001954     -0.002310      0.000079
     -0.65295      5.03477      6.36466         0.002108     -0.000063     -0.001221
     -0.61314      1.98025      6.46395         0.005034     -0.000135     -0.002518
     -0.56980      1.98221      3.35438         0.004814      0.001774     -0.002224
      0.73271     -1.93521      8.23004         0.000125      0.000627      0.001592
      0.76133     -1.94128     11.44769         0.002534      0.001683      0.001774
      0.92212     -4.98799      8.31241        -0.000588      0.000364      0.001739
      2.12578      0.27161      3.36240         0.000501     -0.001079      0.004562
      4.96773      1.88341      6.45520         0.004563      0.001380     -0.002915
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25773791 eV

  ML energy  without entropy=     -320.25773791  ML energy(sigma->0) =     -320.25773791

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.67278544 E(eV): -.32025774E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      934  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88327   -14.66366   -12.48748     0.76255    -0.54484     0.34681
  in kB     -27.64615   -29.20016   -24.86667     1.51848    -1.08496     0.69061
  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.   -27.646     -29.200     -24.867       1.518      -1.085       0.691
  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)
 -----------------------------------------------------------------------------------
      2.14661      0.27723      6.56867         0.002859      0.001524     -0.001418
     -4.26809      2.36289      9.21438        -0.024999     -0.023110     -0.029658
      1.24914     -1.84980      4.83822        -0.032025      0.011370      0.000002
      0.23015     -1.67740      5.20814        -0.007493      0.007744     -0.000884
      1.22489     -2.24856      3.82071        -0.008981      0.002221      0.000111
      1.79173     -2.52627      5.50649        -0.011551      0.000754      0.000846
     -5.04225     -1.76538      9.70598        -0.002514      0.003685      0.000177
     -4.19477     -3.37342      7.78953         0.001796      0.002419      0.002535
     -3.33175     -0.85540      7.88323         0.000297      0.003690      0.002889
     -1.69199      0.08034      9.78882         0.003987      0.000824      0.000896
     -1.72027      1.33175      2.42665         0.002766      0.001346     -0.001575
     -1.66881      1.09561      7.34405         0.005296     -0.000787      0.000626
     -1.07744      1.92031      4.89464         0.002827     -0.004115     -0.001420
     -0.79301      3.53480      6.96447        -0.002117     -0.000499     -0.003337
     -0.73999     -1.37547      7.75661        -0.000942     -0.002285      0.001015
     -0.52057     -1.05987     11.93644         0.001724      0.000781      0.002099
     -4.66467      1.50683      9.86299         0.030473     -0.015376      0.020133
      0.78923     -3.48737      7.71481         0.000409      0.000213      0.000262
      0.86521      5.54046      6.62752         0.003508     -0.005132     -0.004464
      0.78187      1.10696      3.14694         0.003021      0.002327     -0.004685
      0.85266     -1.86020      9.84074         0.000114      0.000314      0.000885
      0.89612      1.46514      6.61717         0.004847      0.004996     -0.001368
      1.53792     -4.92138      9.80710         0.004438      0.002890     -0.000767
      1.91882     -1.09013      7.57451        -0.001465      0.002462      0.000794
      1.97884     -0.55485      4.84753        -0.010502     -0.002406      0.000631
     -2.10939      1.02610     12.22170        -0.004850     -0.002152     -0.000752
     -5.83650     -1.32120      7.22086         0.002178      0.002202     -0.001084
     -1.70040      6.01326      7.14263         0.004735     -0.000835      0.004118
      3.40295      1.22873      3.48918         0.000352     -0.001440      0.010900
      3.72386      0.90551      6.57703         0.003221     -0.001161     -0.003698
      4.57181      3.38641      6.99486         0.002610      0.000383      0.000492
     -4.59733     -1.83187      8.14315         0.001398      0.004358      0.002183
     -1.85108     -0.27096      8.19928         0.003629      0.000700      0.002645
     -1.85182     -0.32656     11.35927         0.001946     -0.002297      0.000085
     -0.65293      5.03477      6.36465         0.002107     -0.000088     -0.001207
     -0.61310      1.98025      6.46393         0.005034     -0.000168     -0.002495
     -0.56976      1.98222      3.35437         0.004808      0.001756     -0.002237
      0.73271     -1.93521      8.23005         0.000120      0.000598      0.001587
      0.76135     -1.94127     11.44770         0.002520      0.001662      0.001762
      0.92212     -4.98799      8.31242        -0.000593      0.000341      0.001747
      2.12578      0.27160      3.36244         0.000491     -0.001077      0.004517
      4.96776      1.88342      6.45517         0.004524      0.001367     -0.002889
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25784628 eV

  ML energy  without entropy=     -320.25784628  ML energy(sigma->0) =     -320.25784628

      MLFF:  cpu time      0.0098: real time      0.0171
     LOOP+:  cpu time      0.0098: real time      0.0171

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.67446608 E(eV): -.32025785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      935  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88588   -14.66752   -12.48699     0.75948    -0.54417     0.34744
  in kB     -27.65136   -29.20785   -24.86569     1.51238    -1.08362     0.69186
  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.   -27.651     -29.208     -24.866       1.512      -1.084       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)
 -----------------------------------------------------------------------------------
      2.14663      0.27724      6.56865         0.002853      0.001491     -0.001386
     -4.26853      2.36249      9.21387        -0.024669     -0.022927     -0.029419
      1.24860     -1.84961      4.83822        -0.031980      0.011409     -0.000001
      0.22965     -1.67689      5.20808        -0.007476      0.007750     -0.000875
      1.22429     -2.24841      3.82072        -0.008974      0.002238      0.000108
      1.79095     -2.52622      5.50655        -0.011533      0.000763      0.000836
     -5.04228     -1.76534      9.70598        -0.002502      0.003657      0.000182
     -4.19475     -3.37339      7.78956         0.001788      0.002405      0.002519
     -3.33175     -0.85536      7.88327         0.000295      0.003666      0.002887
     -1.69194      0.08035      9.78883         0.003969      0.000828      0.000896
     -1.72023      1.33177      2.42663         0.002740      0.001341     -0.001556
     -1.66874      1.09560      7.34405         0.005262     -0.000799      0.000606
     -1.07741      1.92026      4.89462         0.002866     -0.004125     -0.001416
     -0.79304      3.53479      6.96443        -0.002092     -0.000513     -0.003326
     -0.74000     -1.37550      7.75662        -0.000937     -0.002273      0.001029
     -0.52055     -1.05986     11.93646         0.001717      0.000774      0.002082
     -4.66428      1.50662      9.86326         0.030291     -0.015179      0.019855
      0.78924     -3.48737      7.71481         0.000363      0.000194      0.000268
      0.86526      5.54039      6.62747         0.003491     -0.005104     -0.004444
      0.78191      1.10699      3.14688         0.003014      0.002319     -0.004730
      0.85266     -1.86020      9.84075         0.000134      0.000308      0.000880
      0.89618      1.46520      6.61715         0.004831      0.004955     -0.001308
      1.53797     -4.92134      9.80709         0.004411      0.002878     -0.000755
      1.91880     -1.09010      7.57453        -0.001452      0.002409      0.000772
      1.97871     -0.55488      4.84754        -0.010477     -0.002351      0.000630
     -2.10946      1.02608     12.22168        -0.004818     -0.002148     -0.000730
     -5.83647     -1.32118      7.22084         0.002164      0.002177     -0.001072
     -1.70034      6.01325      7.14268         0.004713     -0.000855      0.004109
      3.40296      1.22872      3.48932         0.000358     -0.001461      0.010852
      3.72390      0.90549      6.57699         0.003209     -0.001175     -0.003677
      4.57184      3.38642      6.99487         0.002577      0.000376      0.000489
     -4.59732     -1.83184      8.14316         0.001388      0.004328      0.002182
     -1.85105     -0.27096      8.19930         0.003605      0.000697      0.002644
     -1.85181     -0.32657     11.35927         0.001938     -0.002284      0.000090
     -0.65292      5.03477      6.36464         0.002105     -0.000113     -0.001194
     -0.61307      1.98025      6.46391         0.005034     -0.000201     -0.002472
     -0.56973      1.98224      3.35435         0.004803      0.001739     -0.002250
      0.73271     -1.93520      8.23006         0.000116      0.000568      0.001582
      0.76137     -1.94125     11.44771         0.002506      0.001641      0.001750
      0.92212     -4.98799      8.31243        -0.000598      0.000318      0.001755
      2.12579      0.27160      3.36247         0.000481     -0.001074      0.004471
      4.96780      1.88343      6.45515         0.004486      0.001353     -0.002864
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25795379 eV

  ML energy  without entropy=     -320.25795379  ML energy(sigma->0) =     -320.25795379

      MLFF:  cpu time      0.0098: real time      0.0190
     LOOP+:  cpu time      0.0098: real time      0.0190

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.67614607 E(eV): -.32025795E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      936  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88847   -14.67134   -12.48649     0.75643    -0.54350     0.34806
  in kB     -27.65651   -29.21545   -24.86470     1.50629    -1.08229     0.69310
  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.   -27.656     -29.215     -24.865       1.506      -1.082       0.693
  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)
 -----------------------------------------------------------------------------------
      2.14665      0.27725      6.56864         0.002847      0.001458     -0.001355
     -4.26897      2.36209      9.21336        -0.024340     -0.022744     -0.029181
      1.24807     -1.84943      4.83822        -0.031934      0.011449     -0.000005
      0.22915     -1.67637      5.20802        -0.007460      0.007757     -0.000866
      1.22369     -2.24827      3.82072        -0.008967      0.002256      0.000106
      1.79018     -2.52617      5.50661        -0.011516      0.000771      0.000827
     -5.04231     -1.76529      9.70598        -0.002490      0.003630      0.000187
     -4.19473     -3.37336      7.78959         0.001781      0.002392      0.002504
     -3.33174     -0.85531      7.88331         0.000292      0.003642      0.002885
     -1.69188      0.08036      9.78884         0.003951      0.000832      0.000897
     -1.72020      1.33179      2.42661         0.002715      0.001337     -0.001537
     -1.66867      1.09559      7.34406         0.005228     -0.000810      0.000586
     -1.07737      1.92021      4.89460         0.002905     -0.004136     -0.001412
     -0.79306      3.53478      6.96439        -0.002067     -0.000527     -0.003315
     -0.74001     -1.37553      7.75663        -0.000933     -0.002261      0.001043
     -0.52053     -1.05985     11.93649         0.001710      0.000768      0.002064
     -4.66389      1.50642      9.86352         0.030109     -0.014984      0.019579
      0.78925     -3.48736      7.71481         0.000317      0.000174      0.000273
      0.86530      5.54033      6.62741         0.003475     -0.005077     -0.004424
      0.78195      1.10702      3.14683         0.003008      0.002310     -0.004775
      0.85266     -1.86019      9.84077         0.000155      0.000301      0.000875
      0.89624      1.46527      6.61713         0.004815      0.004913     -0.001248
      1.53803     -4.92130      9.80708         0.004384      0.002866     -0.000743
      1.91878     -1.09006      7.57454        -0.001439      0.002357      0.000749
      1.97858     -0.55492      4.84754        -0.010452     -0.002296      0.000630
     -2.10952      1.02605     12.22167        -0.004785     -0.002145     -0.000709
     -5.83644     -1.32115      7.22083         0.002150      0.002153     -0.001060
     -1.70028      6.01324      7.14273         0.004691     -0.000875      0.004099
      3.40296      1.22870      3.48946         0.000364     -0.001482      0.010802
      3.72394      0.90548      6.57694         0.003197     -0.001189     -0.003656
      4.57188      3.38642      6.99487         0.002545      0.000369      0.000487
     -4.59731     -1.83181      8.14318         0.001378      0.004298      0.002181
     -1.85103     -0.27095      8.19932         0.003582      0.000693      0.002643
     -1.85179     -0.32659     11.35927         0.001930     -0.002272      0.000096
     -0.65290      5.03477      6.36463         0.002104     -0.000138     -0.001181
     -0.61303      1.98025      6.46389         0.005034     -0.000234     -0.002448
     -0.56969      1.98225      3.35434         0.004797      0.001721     -0.002263
      0.73271     -1.93520      8.23007         0.000111      0.000539      0.001577
      0.76139     -1.94124     11.44773         0.002493      0.001619      0.001738
      0.92211     -4.98799      8.31244        -0.000602      0.000295      0.001763
      2.12579      0.27159      3.36250         0.000471     -0.001071      0.004426
      4.96783      1.88344      6.45513         0.004448      0.001339     -0.002838
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25806047 eV

  ML energy  without entropy=     -320.25806047  ML energy(sigma->0) =     -320.25806047

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.67782541 E(eV): -.32025806E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      937  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89104   -14.67512   -12.48599     0.75339    -0.54283     0.34868
  in kB     -27.66162   -29.22298   -24.86371     1.50024    -1.08096     0.69434
  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.   -27.661     -29.223     -24.864       1.500      -1.081       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)
 -----------------------------------------------------------------------------------
      2.14667      0.27727      6.56863         0.002841      0.001426     -0.001323
     -4.26940      2.36170      9.21286        -0.024015     -0.022562     -0.028945
      1.24753     -1.84924      4.83822        -0.031888      0.011489     -0.000008
      0.22864     -1.67585      5.20796        -0.007445      0.007764     -0.000857
      1.22308     -2.24812      3.82073        -0.008960      0.002273      0.000103
      1.78940     -2.52612      5.50667        -0.011499      0.000779      0.000817
     -5.04234     -1.76524      9.70599        -0.002478      0.003603      0.000192
     -4.19470     -3.37333      7.78963         0.001773      0.002378      0.002489
     -3.33174     -0.85526      7.88334         0.000290      0.003618      0.002883
     -1.69183      0.08037      9.78885         0.003933      0.000836      0.000898
     -1.72016      1.33180      2.42659         0.002690      0.001332     -0.001518
     -1.66860      1.09558      7.34407         0.005194     -0.000821      0.000566
     -1.07734      1.92016      4.89458         0.002944     -0.004146     -0.001407
     -0.79309      3.53478      6.96434        -0.002042     -0.000541     -0.003304
     -0.74002     -1.37556      7.75664        -0.000928     -0.002249      0.001057
     -0.52051     -1.05984     11.93652         0.001704      0.000762      0.002047
     -4.66351      1.50622      9.86378         0.029927     -0.014792      0.019304
      0.78925     -3.48736      7.71481         0.000273      0.000155      0.000278
      0.86535      5.54026      6.62735         0.003459     -0.005049     -0.004406
      0.78198      1.10704      3.14677         0.003002      0.002301     -0.004820
      0.85267     -1.86019      9.84078         0.000175      0.000295      0.000871
      0.89630      1.46533      6.61711         0.004799      0.004872     -0.001189
      1.53809     -4.92127      9.80707         0.004357      0.002854     -0.000731
      1.91876     -1.09003      7.57455        -0.001426      0.002304      0.000727
      1.97845     -0.55495      4.84755        -0.010426     -0.002241      0.000629
     -2.10958      1.02602     12.22166        -0.004752     -0.002141     -0.000687
     -5.83641     -1.32112      7.22081         0.002136      0.002128     -0.001048
     -1.70022      6.01323      7.14278         0.004669     -0.000895      0.004089
      3.40297      1.22868      3.48959         0.000370     -0.001502      0.010753
      3.72398      0.90546      6.57689         0.003186     -0.001203     -0.003635
      4.57191      3.38643      6.99488         0.002512      0.000362      0.000484
     -4.59730     -1.83178      8.14319         0.001367      0.004268      0.002180
     -1.85100     -0.27095      8.19933         0.003559      0.000690      0.002642
     -1.85178     -0.32661     11.35927         0.001922     -0.002259      0.000101
     -0.65289      5.03477      6.36463         0.002102     -0.000163     -0.001168
     -0.61299      1.98025      6.46387         0.005034     -0.000266     -0.002424
     -0.56966      1.98226      3.35432         0.004791      0.001704     -0.002275
      0.73271     -1.93519      8.23008         0.000106      0.000510      0.001572
      0.76141     -1.94123     11.44774         0.002479      0.001598      0.001727
      0.92211     -4.98798      8.31246        -0.000605      0.000272      0.001771
      2.12579      0.27158      3.36254         0.000461     -0.001068      0.004381
      4.96786      1.88345      6.45511         0.004410      0.001325     -0.002813
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25816631 eV

  ML energy  without entropy=     -320.25816631  ML energy(sigma->0) =     -320.25816631

      MLFF:  cpu time      0.0107: real time      0.0121
     LOOP+:  cpu time      0.0107: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.67950413 E(eV): -.32025817E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      938  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89357   -14.67885   -12.48549     0.75036    -0.54215     0.34932
  in kB     -27.66667   -29.23041   -24.86271     1.49421    -1.07960     0.69561
  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.   -27.666     -29.230     -24.863       1.494      -1.080       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)
 -----------------------------------------------------------------------------------
      2.14669      0.27728      6.56862         0.002836      0.001394     -0.001291
     -4.26982      2.36131      9.21235        -0.023691     -0.022381     -0.028710
      1.24699     -1.84905      4.83822        -0.031842      0.011529     -0.000013
      0.22814     -1.67533      5.20790        -0.007430      0.007771     -0.000849
      1.22248     -2.24797      3.82074        -0.008953      0.002290      0.000101
      1.78862     -2.52607      5.50673        -0.011481      0.000787      0.000801
     -5.04237     -1.76520      9.70599        -0.002467      0.003576      0.000197
     -4.19468     -3.37330      7.78966         0.001766      0.002365      0.002474
     -3.33174     -0.85522      7.88338         0.000287      0.003594      0.002881
     -1.69178      0.08038      9.78886         0.003916      0.000840      0.000898
     -1.72013      1.33182      2.42657         0.002665      0.001327     -0.001498
     -1.66854      1.09557      7.34408         0.005159     -0.000832      0.000546
     -1.07730      1.92011      4.89456         0.002985     -0.004154     -0.001401
     -0.79312      3.53477      6.96430        -0.002018     -0.000555     -0.003293
     -0.74003     -1.37558      7.75665        -0.000923     -0.002238      0.001070
     -0.52048     -1.05983     11.93654         0.001697      0.000755      0.002030
     -4.66312      1.50603      9.86404         0.029746     -0.014601      0.019032
      0.78926     -3.48736      7.71482         0.000229      0.000136      0.000283
      0.86539      5.54020      6.62730         0.003439     -0.005023     -0.004382
      0.78202      1.10707      3.14671         0.002995      0.002292     -0.004865
      0.85267     -1.86018      9.84079         0.000195      0.000288      0.000866
      0.89637      1.46539      6.61710         0.004782      0.004830     -0.001129
      1.53814     -4.92123      9.80706         0.004330      0.002842     -0.000720
      1.91874     -1.09000      7.57456        -0.001413      0.002252      0.000705
      1.97831     -0.55498      4.84756        -0.010400     -0.002187      0.000629
     -2.10964      1.02600     12.22165        -0.004720     -0.002137     -0.000666
     -5.83639     -1.32109      7.22080         0.002122      0.002104     -0.001037
     -1.70016      6.01322      7.14283         0.004647     -0.000914      0.004079
      3.40297      1.22866      3.48973         0.000377     -0.001522      0.010703
      3.72402      0.90545      6.57685         0.003174     -0.001217     -0.003614
      4.57194      3.38643      6.99488         0.002480      0.000354      0.000482
     -4.59729     -1.83174      8.14321         0.001357      0.004239      0.002179
     -1.85098     -0.27094      8.19935         0.003536      0.000686      0.002641
     -1.85177     -0.32662     11.35927         0.001915     -0.002246      0.000107
     -0.65287      5.03477      6.36462         0.002101     -0.000187     -0.001155
     -0.61296      1.98025      6.46386         0.005033     -0.000298     -0.002401
     -0.56963      1.98227      3.35431         0.004786      0.001686     -0.002287
      0.73272     -1.93519      8.23009         0.000102      0.000481      0.001566
      0.76142     -1.94122     11.44775         0.002466      0.001576      0.001715
      0.92210     -4.98798      8.31247        -0.000608      0.000250      0.001778
      2.12580      0.27157      3.36257         0.000452     -0.001064      0.004335
      4.96790      1.88346      6.45509         0.004372      0.001312     -0.002787
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25827133 eV

  ML energy  without entropy=     -320.25827133  ML energy(sigma->0) =     -320.25827133

      MLFF:  cpu time      0.0114: real time      0.0118
     LOOP+:  cpu time      0.0114: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.68118222 E(eV): -.32025827E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      939  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89608   -14.68254   -12.48496     0.74734    -0.54149     0.34992
  in kB     -27.67167   -29.23777   -24.86166     1.48820    -1.07828     0.69681
  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.   -27.671     -29.238     -24.862       1.488      -1.078       0.697
  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)
 -----------------------------------------------------------------------------------
      2.14672      0.27729      6.56861         0.002830      0.001362     -0.001259
     -4.27024      2.36092      9.21185        -0.023370     -0.022201     -0.028477
      1.24645     -1.84886      4.83822        -0.031796      0.011569     -0.000018
      0.22763     -1.67481      5.20784        -0.007415      0.007778     -0.000840
      1.22188     -2.24782      3.82075        -0.008946      0.002307      0.000098
      1.78785     -2.52602      5.50678        -0.011463      0.000795      0.000793
     -5.04240     -1.76515      9.70599        -0.002455      0.003548      0.000202
     -4.19466     -3.37327      7.78969         0.001758      0.002351      0.002459
     -3.33173     -0.85517      7.88342         0.000284      0.003570      0.002879
     -1.69173      0.08039      9.78888         0.003898      0.000845      0.000899
     -1.72009      1.33184      2.42655         0.002641      0.001323     -0.001479
     -1.66847      1.09556      7.34409         0.005125     -0.000843      0.000527
     -1.07727      1.92006      4.89455         0.003024     -0.004164     -0.001397
     -0.79315      3.53477      6.96426        -0.001993     -0.000568     -0.003282
     -0.74005     -1.37561      7.75667        -0.000919     -0.002226      0.001084
     -0.52046     -1.05982     11.93657         0.001690      0.000749      0.002012
     -4.66274      1.50583      9.86429         0.029565     -0.014414      0.018762
      0.78926     -3.48735      7.71482         0.000185      0.000117      0.000288
      0.86543      5.54013      6.62724         0.003423     -0.004996     -0.004363
      0.78206      1.10710      3.14665         0.002989      0.002284     -0.004909
      0.85267     -1.86018      9.84080         0.000215      0.000281      0.000861
      0.89643      1.46546      6.61708         0.004766      0.004789     -0.001069
      1.53820     -4.92119      9.80705         0.004304      0.002830     -0.000708
      1.91872     -1.08997      7.57457        -0.001400      0.002200      0.000683
      1.97818     -0.55501      4.84757        -0.010374     -0.002133      0.000628
     -2.10970      1.02597     12.22165        -0.004687     -0.002134     -0.000646
     -5.83636     -1.32106      7.22079         0.002108      0.002080     -0.001025
     -1.70010      6.01321      7.14289         0.004626     -0.000934      0.004069
      3.40298      1.22864      3.48987         0.000383     -0.001541      0.010653
      3.72407      0.90543      6.57680         0.003163     -0.001231     -0.003593
      4.57198      3.38644      6.99489         0.002448      0.000347      0.000479
     -4.59728     -1.83171      8.14323         0.001347      0.004209      0.002178
     -1.85095     -0.27094      8.19937         0.003512      0.000683      0.002640
     -1.85175     -0.32664     11.35927         0.001908     -0.002233      0.000112
     -0.65286      5.03477      6.36461         0.002099     -0.000211     -0.001142
     -0.61292      1.98025      6.46384         0.005033     -0.000330     -0.002376
     -0.56959      1.98229      3.35429         0.004781      0.001669     -0.002299
      0.73272     -1.93518      8.23011         0.000097      0.000453      0.001561
      0.76144     -1.94121     11.44776         0.002452      0.001555      0.001703
      0.92210     -4.98798      8.31248        -0.000611      0.000227      0.001785
      2.12580      0.27156      3.36260         0.000443     -0.001060      0.004290
      4.96793      1.88347      6.45507         0.004335      0.001298     -0.002762
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25837553 eV

  ML energy  without entropy=     -320.25837553  ML energy(sigma->0) =     -320.25837553

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.68285969 E(eV): -.32025838E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      940  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89857   -14.68620   -12.48443     0.74433    -0.54083     0.35052
  in kB     -27.67661   -29.24506   -24.86060     1.48221    -1.07697     0.69801
  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.   -27.676     -29.245     -24.861       1.482      -1.077       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)
 -----------------------------------------------------------------------------------
      2.14674      0.27730      6.56860         0.002824      0.001331     -0.001227
     -4.27066      2.36053      9.21136        -0.023052     -0.022021     -0.028245
      1.24591     -1.84866      4.83822        -0.031751      0.011610     -0.000024
      0.22713     -1.67429      5.20778        -0.007400      0.007785     -0.000832
      1.22127     -2.24767      3.82075        -0.008939      0.002323      0.000095
      1.78707     -2.52597      5.50684        -0.011445      0.000802      0.000785
     -5.04244     -1.76510      9.70599        -0.002444      0.003521      0.000207
     -4.19463     -3.37324      7.78972         0.001751      0.002338      0.002444
     -3.33173     -0.85512      7.88345         0.000282      0.003547      0.002877
     -1.69168      0.08040      9.78889         0.003881      0.000849      0.000899
     -1.72006      1.33186      2.42653         0.002616      0.001318     -0.001460
     -1.66840      1.09555      7.34410         0.005091     -0.000854      0.000507
     -1.07723      1.92000      4.89453         0.003062     -0.004174     -0.001393
     -0.79317      3.53476      6.96422        -0.001968     -0.000582     -0.003270
     -0.74006     -1.37564      7.75668        -0.000914     -0.002214      0.001097
     -0.52044     -1.05981     11.93660         0.001684      0.000742      0.001995
     -4.66235      1.50564      9.86454         0.029383     -0.014228      0.018494
      0.78927     -3.48735      7.71482         0.000142      0.000098      0.000293
      0.86548      5.54007      6.62718         0.003407     -0.004968     -0.004344
      0.78210      1.10713      3.14659         0.002982      0.002275     -0.004953
      0.85267     -1.86018      9.84081         0.000234      0.000274      0.000856
      0.89649      1.46552      6.61706         0.004750      0.004748     -0.001010
      1.53825     -4.92116      9.80704         0.004277      0.002818     -0.000697
      1.91870     -1.08994      7.57458        -0.001388      0.002149      0.000661
      1.97805     -0.55504      4.84757        -0.010347     -0.002079      0.000627
     -2.10976      1.02594     12.22164        -0.004654     -0.002130     -0.000625
     -5.83633     -1.32104      7.22077         0.002094      0.002055     -0.001014
     -1.70004      6.01320      7.14294         0.004604     -0.000952      0.004059
      3.40298      1.22863      3.49001         0.000389     -0.001559      0.010603
      3.72411      0.90542      6.57675         0.003152     -0.001244     -0.003571
      4.57201      3.38644      6.99490         0.002416      0.000340      0.000477
     -4.59727     -1.83168      8.14324         0.001336      0.004179      0.002177
     -1.85092     -0.27093      8.19939         0.003489      0.000679      0.002639
     -1.85174     -0.32665     11.35927         0.001901     -0.002221      0.000117
     -0.65284      5.03476      6.36460         0.002098     -0.000235     -0.001129
     -0.61288      1.98025      6.46382         0.005032     -0.000361     -0.002352
     -0.56956      1.98230      3.35427         0.004775      0.001652     -0.002311
      0.73272     -1.93518      8.23012         0.000093      0.000424      0.001556
      0.76146     -1.94119     11.44778         0.002438      0.001533      0.001691
      0.92209     -4.98797      8.31249        -0.000613      0.000206      0.001791
      2.12580      0.27156      3.36263         0.000434     -0.001056      0.004244
      4.96796      1.88348      6.45505         0.004298      0.001284     -0.002737
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25847893 eV

  ML energy  without entropy=     -320.25847893  ML energy(sigma->0) =     -320.25847893

      MLFF:  cpu time      0.0106: real time      0.0120
     LOOP+:  cpu time      0.0106: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.68453655 E(eV): -.32025848E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      941  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90103   -14.68982   -12.48389     0.74134    -0.54017     0.35112
  in kB     -27.68151   -29.25226   -24.85953     1.47625    -1.07566     0.69919
  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.   -27.681     -29.252     -24.859       1.476      -1.076       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)
 -----------------------------------------------------------------------------------
      2.14676      0.27731      6.56859         0.002818      0.001300     -0.001195
     -4.27108      2.36015      9.21086        -0.022736     -0.021842     -0.028015
      1.24537     -1.84847      4.83822        -0.031707      0.011651     -0.000029
      0.22662     -1.67376      5.20772        -0.007384      0.007792     -0.000825
      1.22066     -2.24752      3.82076        -0.008931      0.002340      0.000092
      1.78628     -2.52592      5.50690        -0.011428      0.000810      0.000777
     -5.04247     -1.76506      9.70600        -0.002433      0.003494      0.000212
     -4.19461     -3.37321      7.78975         0.001744      0.002324      0.002430
     -3.33173     -0.85508      7.88349         0.000279      0.003523      0.002875
     -1.69163      0.08042      9.78890         0.003864      0.000853      0.000899
     -1.72002      1.33187      2.42651         0.002592      0.001313     -0.001440
     -1.66834      1.09554      7.34410         0.005057     -0.000864      0.000487
     -1.07719      1.91995      4.89451         0.003100     -0.004183     -0.001389
     -0.79320      3.53475      6.96417        -0.001944     -0.000595     -0.003259
     -0.74007     -1.37567      7.75669        -0.000910     -0.002203      0.001110
     -0.52042     -1.05980     11.93662         0.001677      0.000735      0.001978
     -4.66197      1.50545      9.86479         0.029202     -0.014045      0.018228
      0.78927     -3.48735      7.71483         0.000100      0.000080      0.000298
      0.86552      5.54000      6.62713         0.003391     -0.004941     -0.004325
      0.78214      1.10716      3.14653         0.002976      0.002266     -0.004996
      0.85267     -1.86017      9.84082         0.000254      0.000267      0.000851
      0.89655      1.46558      6.61705         0.004734      0.004707     -0.000950
      1.53831     -4.92112      9.80703         0.004250      0.002805     -0.000685
      1.91869     -1.08991      7.57459        -0.001375      0.002098      0.000639
      1.97792     -0.55507      4.84758        -0.010320     -0.002025      0.000627
     -2.10982      1.02591     12.22163        -0.004621     -0.002127     -0.000605
     -5.83630     -1.32101      7.22076         0.002080      0.002031     -0.001003
     -1.69998      6.01319      7.14299         0.004583     -0.000971      0.004049
      3.40298      1.22861      3.49014         0.000395     -0.001578      0.010552
      3.72415      0.90540      6.57671         0.003140     -0.001258     -0.003550
      4.57204      3.38645      6.99490         0.002384      0.000332      0.000475
     -4.59726     -1.83165      8.14326         0.001326      0.004150      0.002176
     -1.85090     -0.27093      8.19941         0.003466      0.000676      0.002638
     -1.85172     -0.32667     11.35927         0.001894     -0.002209      0.000121
     -0.65283      5.03476      6.36459         0.002096     -0.000259     -0.001117
     -0.61285      1.98025      6.46380         0.005032     -0.000393     -0.002327
     -0.56952      1.98231      3.35426         0.004770      0.001635     -0.002322
      0.73272     -1.93517      8.23013         0.000089      0.000396      0.001550
      0.76148     -1.94118     11.44779         0.002425      0.001511      0.001680
      0.92209     -4.98797      8.31251        -0.000615      0.000184      0.001797
      2.12581      0.27155      3.36267         0.000426     -0.001052      0.004199
      4.96799      1.88349      6.45503         0.004261      0.001269     -0.002711
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25858153 eV

  ML energy  without entropy=     -320.25858153  ML energy(sigma->0) =     -320.25858153

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.68621280 E(eV): -.32025858E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      942  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90346   -14.69340   -12.48335     0.73836    -0.53952     0.35171
  in kB     -27.68635   -29.25939   -24.85844     1.47031    -1.07435     0.70037
  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.   -27.686     -29.259     -24.858       1.470      -1.074       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)
 -----------------------------------------------------------------------------------
      2.14678      0.27732      6.56858         0.002813      0.001269     -0.001163
     -4.27148      2.35976      9.21037        -0.022422     -0.021664     -0.027787
      1.24483     -1.84827      4.83822        -0.031662      0.011691     -0.000033
      0.22611     -1.67323      5.20766        -0.007368      0.007799     -0.000817
      1.22005     -2.24737      3.82077        -0.008924      0.002357      0.000089
      1.78550     -2.52586      5.50695        -0.011411      0.000819      0.000768
     -5.04250     -1.76501      9.70600        -0.002421      0.003467      0.000217
     -4.19459     -3.37318      7.78979         0.001736      0.002311      0.002415
     -3.33172     -0.85503      7.88353         0.000276      0.003500      0.002873
     -1.69158      0.08043      9.78891         0.003847      0.000857      0.000900
     -1.71999      1.33189      2.42649         0.002568      0.001308     -0.001421
     -1.66827      1.09553      7.34411         0.005023     -0.000875      0.000468
     -1.07716      1.91990      4.89449         0.003138     -0.004193     -0.001385
     -0.79322      3.53475      6.96413        -0.001920     -0.000608     -0.003248
     -0.74008     -1.37570      7.75671        -0.000906     -0.002191      0.001124
     -0.52040     -1.05980     11.93665         0.001670      0.000729      0.001961
     -4.66159      1.50526      9.86504         0.029022     -0.013864      0.017964
      0.78928     -3.48735      7.71483         0.000059      0.000061      0.000302
      0.86557      5.53994      6.62707         0.003375     -0.004913     -0.004306
      0.78217      1.10719      3.14647         0.002970      0.002258     -0.005039
      0.85267     -1.86017      9.84083         0.000273      0.000260      0.000847
      0.89661      1.46564      6.61703         0.004718      0.004666     -0.000890
      1.53837     -4.92109      9.80702         0.004224      0.002792     -0.000674
      1.91867     -1.08988      7.57460        -0.001362      0.002047      0.000618
      1.97778     -0.55510      4.84759        -0.010293     -0.001971      0.000626
     -2.10989      1.02589     12.22162        -0.004588     -0.002123     -0.000584
     -5.83628     -1.32098      7.22075         0.002066      0.002007     -0.000991
     -1.69992      6.01318      7.14304         0.004562     -0.000989      0.004039
      3.40299      1.22859      3.49028         0.000402     -0.001595      0.010501
      3.72419      0.90539      6.57666         0.003129     -0.001272     -0.003528
      4.57207      3.38645      6.99491         0.002352      0.000325      0.000472
     -4.59725     -1.83162      8.14327         0.001315      0.004120      0.002175
     -1.85087     -0.27092      8.19943         0.003443      0.000672      0.002636
     -1.85171     -0.32669     11.35927         0.001887     -0.002196      0.000126
     -0.65281      5.03476      6.36458         0.002094     -0.000283     -0.001104
     -0.61281      1.98024      6.46379         0.005031     -0.000424     -0.002303
     -0.56949      1.98232      3.35424         0.004765      0.001618     -0.002334
      0.73272     -1.93517      8.23014         0.000085      0.000368      0.001545
      0.76150     -1.94117     11.44780         0.002412      0.001489      0.001668
      0.92209     -4.98797      8.31252        -0.000617      0.000163      0.001804
      2.12581      0.27154      3.36270         0.000418     -0.001047      0.004154
      4.96802      1.88350      6.45501         0.004225      0.001255     -0.002686
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25868334 eV

  ML energy  without entropy=     -320.25868334  ML energy(sigma->0) =     -320.25868334

      MLFF:  cpu time      0.0098: real time      0.0177
     LOOP+:  cpu time      0.0098: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.68788845 E(eV): -.32025868E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      943  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90587   -14.69694   -12.48279     0.73539    -0.53886     0.35229
  in kB     -27.69115   -29.26644   -24.85734     1.46440    -1.07305     0.70153
  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.   -27.691     -29.266     -24.857       1.464      -1.073       0.702
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.14680      0.27733      6.56857         0.002807      0.001238     -0.001131
     -4.27189      2.35938      9.20988        -0.022111     -0.021487     -0.027560
      1.24428     -1.84808      4.83822        -0.031618      0.011730     -0.000037
      0.22561     -1.67270      5.20760        -0.007353      0.007806     -0.000810
      1.21944     -2.24721      3.82078        -0.008916      0.002374      0.000086
      1.78472     -2.52581      5.50701        -0.011395      0.000828      0.000758
     -5.04253     -1.76496      9.70600        -0.002411      0.003440      0.000221
     -4.19457     -3.37315      7.78982         0.001729      0.002297      0.002401
     -3.33172     -0.85498      7.88356         0.000273      0.003477      0.002871
     -1.69153      0.08044      9.78892         0.003829      0.000861      0.000900
     -1.71995      1.33191      2.42647         0.002544      0.001304     -0.001402
     -1.66820      1.09552      7.34412         0.004988     -0.000885      0.000449
     -1.07712      1.91984      4.89447         0.003176     -0.004203     -0.001380
     -0.79325      3.53474      6.96409        -0.001895     -0.000621     -0.003236
     -0.74009     -1.37573      7.75672        -0.000901     -0.002180      0.001137
     -0.52037     -1.05979     11.93668         0.001664      0.000722      0.001944
     -4.66120      1.50507      9.86529         0.028841     -0.013685      0.017703
      0.78928     -3.48735      7.71484         0.000018      0.000043      0.000307
      0.86561      5.53987      6.62701         0.003359     -0.004886     -0.004287
      0.78221      1.10722      3.14641         0.002964      0.002249     -0.005081
      0.85268     -1.86017      9.84084         0.000292      0.000252      0.000842
      0.89667      1.46571      6.61702         0.004701      0.004626     -0.000830
      1.53842     -4.92105      9.80701         0.004197      0.002780     -0.000662
      1.91865     -1.08985      7.57460        -0.001349      0.001997      0.000597
      1.97765     -0.55512      4.84760        -0.010265     -0.001917      0.000625
     -2.10995      1.02586     12.22161        -0.004554     -0.002119     -0.000564
     -5.83625     -1.32095      7.22073         0.002052      0.001983     -0.000980
     -1.69986      6.01317      7.14309         0.004541     -0.001007      0.004029
      3.40299      1.22857      3.49042         0.000408     -0.001613      0.010450
      3.72423      0.90537      6.57661         0.003118     -0.001285     -0.003506
      4.57211      3.38646      6.99492         0.002321      0.000318      0.000470
     -4.59724     -1.83159      8.14329         0.001305      0.004091      0.002174
     -1.85085     -0.27092      8.19945         0.003420      0.000668      0.002635
     -1.85170     -0.32670     11.35927         0.001880     -0.002184      0.000130
     -0.65280      5.03476      6.36457         0.002093     -0.000306     -0.001092
     -0.61277      1.98024      6.46377         0.005030     -0.000454     -0.002278
     -0.56945      1.98234      3.35422         0.004760      0.001601     -0.002344
      0.73272     -1.93517      8.23015         0.000080      0.000340      0.001539
      0.76151     -1.94116     11.44781         0.002398      0.001467      0.001656
      0.92208     -4.98797      8.31253        -0.000618      0.000142      0.001809
      2.12581      0.27153      3.36273         0.000411     -0.001042      0.004109
      4.96806      1.88351      6.45499         0.004189      0.001241     -0.002661
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25878438 eV

  ML energy  without entropy=     -320.25878438  ML energy(sigma->0) =     -320.25878438

      MLFF:  cpu time      0.0099: real time      0.0158
     LOOP+:  cpu time      0.0099: real time      0.0158

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.68956352 E(eV): -.32025878E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      944  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90825   -14.70044   -12.48223     0.73243    -0.53821     0.35287
  in kB     -27.69589   -29.27341   -24.85623     1.45851    -1.07175     0.70267
  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.   -27.696     -29.273     -24.856       1.458      -1.072       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)
 -----------------------------------------------------------------------------------
      2.14682      0.27734      6.56856         0.002802      0.001208     -0.001099
     -4.27229      2.35900      9.20939        -0.021803     -0.021311     -0.027335
      1.24374     -1.84788      4.83822        -0.031573      0.011770     -0.000041
      0.22510     -1.67217      5.20754        -0.007337      0.007813     -0.000803
      1.21883     -2.24705      3.82078        -0.008909      0.002390      0.000084
      1.78393     -2.52576      5.50706        -0.011379      0.000838      0.000748
     -5.04256     -1.76492      9.70600        -0.002400      0.003413      0.000226
     -4.19454     -3.37311      7.78985         0.001722      0.002284      0.002386
     -3.33171     -0.85494      7.88360         0.000270      0.003453      0.002869
     -1.69148      0.08045      9.78893         0.003812      0.000865      0.000900
     -1.71992      1.33192      2.42646         0.002520      0.001299     -0.001383
     -1.66814      1.09551      7.34412         0.004954     -0.000896      0.000430
     -1.07708      1.91979      4.89446         0.003214     -0.004212     -0.001375
     -0.79328      3.53473      6.96405        -0.001871     -0.000634     -0.003225
     -0.74011     -1.37576      7.75673        -0.000897     -0.002169      0.001150
     -0.52035     -1.05978     11.93670         0.001657      0.000715      0.001927
     -4.66083      1.50489      9.86553         0.028661     -0.013508      0.017443
      0.78928     -3.48734      7.71484        -0.000022      0.000025      0.000311
      0.86565      5.53981      6.62696         0.003343     -0.004859     -0.004269
      0.78225      1.10725      3.14634         0.002958      0.002241     -0.005123
      0.85268     -1.86016      9.84085         0.000310      0.000245      0.000837
      0.89673      1.46577      6.61700         0.004685      0.004585     -0.000770
      1.53848     -4.92101      9.80700         0.004171      0.002767     -0.000651
      1.91863     -1.08982      7.57461        -0.001337      0.001947      0.000576
      1.97752     -0.55515      4.84761        -0.010237     -0.001864      0.000624
     -2.11001      1.02583     12.22160        -0.004521     -0.002115     -0.000544
     -5.83622     -1.32093      7.22072         0.002038      0.001959     -0.000969
     -1.69980      6.01315      7.14315         0.004520     -0.001025      0.004018
      3.40300      1.22855      3.49055         0.000414     -0.001629      0.010399
      3.72427      0.90536      6.57657         0.003108     -0.001299     -0.003484
      4.57214      3.38646      6.99492         0.002290      0.000310      0.000467
     -4.59723     -1.83156      8.14330         0.001294      0.004061      0.002173
     -1.85082     -0.27091      8.19947         0.003396      0.000665      0.002634
     -1.85168     -0.32672     11.35927         0.001873     -0.002172      0.000135
     -0.65278      5.03476      6.36457         0.002091     -0.000329     -0.001080
     -0.61274      1.98024      6.46375         0.005029     -0.000485     -0.002253
     -0.56942      1.98235      3.35421         0.004755      0.001584     -0.002355
      0.73272     -1.93516      8.23016         0.000076      0.000313      0.001534
      0.76153     -1.94115     11.44783         0.002385      0.001445      0.001645
      0.92208     -4.98797      8.31255        -0.000619      0.000121      0.001815
      2.12582      0.27153      3.36276         0.000403     -0.001036      0.004063
      4.96809      1.88351      6.45497         0.004153      0.001227     -0.002635
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25888465 eV

  ML energy  without entropy=     -320.25888465  ML energy(sigma->0) =     -320.25888465

      MLFF:  cpu time      0.0132: real time      0.0202
     LOOP+:  cpu time      0.0132: real time      0.0202

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.69123800 E(eV): -.32025888E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      945  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91063   -14.70391   -12.48168     0.72947    -0.53757     0.35342
  in kB     -27.70064   -29.28033   -24.85512     1.45260    -1.07048     0.70377
  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.   -27.700     -29.280     -24.855       1.453      -1.070       0.704
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.14684      0.27735      6.56855         0.002796      0.001178     -0.001067
     -4.27269      2.35862      9.20891        -0.021497     -0.021135     -0.027112
      1.24320     -1.84768      4.83822        -0.031522      0.011813     -0.000043
      0.22459     -1.67164      5.20749        -0.007322      0.007820     -0.000797
      1.21821     -2.24689      3.82079        -0.008901      0.002407      0.000081
      1.78315     -2.52570      5.50712        -0.011363      0.000847      0.000739
     -5.04259     -1.76487      9.70601        -0.002389      0.003386      0.000231
     -4.19452     -3.37308      7.78988         0.001715      0.002271      0.002372
     -3.33171     -0.85489      7.88364         0.000267      0.003430      0.002868
     -1.69143      0.08046      9.78894         0.003796      0.000870      0.000900
     -1.71989      1.33194      2.42644         0.002496      0.001294     -0.001363
     -1.66807      1.09550      7.34413         0.004920     -0.000906      0.000411
     -1.07704      1.91974      4.89444         0.003252     -0.004222     -0.001370
     -0.79330      3.53473      6.96401        -0.001847     -0.000646     -0.003213
     -0.74012     -1.37579      7.75675        -0.000893     -0.002157      0.001163
     -0.52033     -1.05977     11.93673         0.001650      0.000708      0.001910
     -4.66045      1.50470      9.86577         0.028482     -0.013334      0.017186
      0.78928     -3.48734      7.71484        -0.000062      0.000007      0.000315
      0.86570      5.53975      6.62690         0.003327     -0.004832     -0.004250
      0.78229      1.10728      3.14628         0.002951      0.002232     -0.005165
      0.85268     -1.86016      9.84087         0.000329      0.000237      0.000832
      0.89679      1.46583      6.61699         0.004669      0.004545     -0.000710
      1.53853     -4.92098      9.80699         0.004145      0.002754     -0.000640
      1.91861     -1.08979      7.57462        -0.001324      0.001898      0.000555
      1.97738     -0.55518      4.84762        -0.010209     -0.001810      0.000623
     -2.11007      1.02581     12.22159        -0.004488     -0.002112     -0.000525
     -5.83619     -1.32090      7.22071         0.002024      0.001935     -0.000959
     -1.69974      6.01314      7.14320         0.004499     -0.001042      0.004008
      3.40300      1.22853      3.49069         0.000420     -0.001646      0.010347
      3.72431      0.90534      6.57652         0.003097     -0.001312     -0.003462
      4.57217      3.38647      6.99493         0.002259      0.000303      0.000465
     -4.59722     -1.83153      8.14332         0.001283      0.004032      0.002172
     -1.85079     -0.27091      8.19949         0.003373      0.000661      0.002632
     -1.85167     -0.32674     11.35928         0.001866     -0.002159      0.000139
     -0.65277      5.03476      6.36456         0.002089     -0.000352     -0.001068
     -0.61270      1.98024      6.46373         0.005028     -0.000515     -0.002227
     -0.56938      1.98236      3.35419         0.004745      0.001564     -0.002369
      0.73272     -1.93516      8.23017         0.000072      0.000285      0.001528
      0.76155     -1.94114     11.44784         0.002371      0.001423      0.001633
      0.92207     -4.98797      8.31256        -0.000619      0.000100      0.001820
      2.12582      0.27152      3.36279         0.000396     -0.001030      0.004018
      4.96812      1.88352      6.45495         0.004117      0.001212     -0.002610
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25898416 eV

  ML energy  without entropy=     -320.25898416  ML energy(sigma->0) =     -320.25898416

      MLFF:  cpu time      0.0183: real time      0.0186
     LOOP+:  cpu time      0.0183: real time      0.0186

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.69291191 E(eV): -.32025898E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      946  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91296   -14.70733   -12.48110     0.72653    -0.53693     0.35398
  in kB     -27.70527   -29.28714   -24.85398     1.44677    -1.06919     0.70490
  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.   -27.705     -29.287     -24.854       1.447      -1.069       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)
 -----------------------------------------------------------------------------------
      2.14687      0.27736      6.56854         0.002791      0.001149     -0.001035
     -4.27308      2.35825      9.20842        -0.021193     -0.020961     -0.026890
      1.24265     -1.84748      4.83822        -0.031479      0.011853     -0.000049
      0.22408     -1.67110      5.20743        -0.007307      0.007827     -0.000790
      1.21760     -2.24673      3.82079        -0.008893      0.002424      0.000079
      1.78236     -2.52565      5.50717        -0.011346      0.000856      0.000730
     -5.04263     -1.76483      9.70601        -0.002379      0.003359      0.000236
     -4.19450     -3.37305      7.78991         0.001707      0.002257      0.002358
     -3.33171     -0.85485      7.88367         0.000264      0.003407      0.002866
     -1.69138      0.08047      9.78896         0.003779      0.000874      0.000900
     -1.71985      1.33196      2.42642         0.002473      0.001289     -0.001344
     -1.66801      1.09549      7.34414         0.004886     -0.000916      0.000392
     -1.07700      1.91968      4.89442         0.003289     -0.004231     -0.001365
     -0.79333      3.53472      6.96396        -0.001823     -0.000659     -0.003201
     -0.74013     -1.37581      7.75676        -0.000888     -0.002146      0.001175
     -0.52031     -1.05976     11.93675         0.001644      0.000701      0.001893
     -4.66007      1.50452      9.86600         0.028303     -0.013162      0.016931
      0.78929     -3.48734      7.71485        -0.000101     -0.000010      0.000319
      0.86574      5.53968      6.62685         0.003311     -0.004805     -0.004232
      0.78233      1.10731      3.14622         0.002945      0.002223     -0.005206
      0.85268     -1.86015      9.84088         0.000347      0.000229      0.000827
      0.89685      1.46589      6.61698         0.004652      0.004505     -0.000650
      1.53859     -4.92094      9.80698         0.004119      0.002740     -0.000628
      1.91860     -1.08977      7.57463        -0.001312      0.001848      0.000534
      1.97725     -0.55521      4.84762        -0.010181     -0.001757      0.000622
     -2.11013      1.02578     12.22159        -0.004455     -0.002108     -0.000505
     -5.83617     -1.32087      7.22069         0.002010      0.001911     -0.000948
     -1.69969      6.01313      7.14325         0.004479     -0.001060      0.003997
      3.40301      1.22851      3.49083         0.000427     -0.001662      0.010295
      3.72435      0.90533      6.57648         0.003086     -0.001326     -0.003440
      4.57220      3.38647      6.99493         0.002228      0.000295      0.000463
     -4.59721     -1.83150      8.14334         0.001273      0.004003      0.002172
     -1.85077     -0.27090      8.19951         0.003350      0.000657      0.002631
     -1.85165     -0.32675     11.35928         0.001860     -0.002147      0.000143
     -0.65275      5.03476      6.36455         0.002088     -0.000375     -0.001056
     -0.61266      1.98023      6.46372         0.005027     -0.000545     -0.002202
     -0.56935      1.98237      3.35417         0.004740      0.001547     -0.002379
      0.73272     -1.93516      8.23019         0.000068      0.000258      0.001523
      0.76157     -1.94112     11.44785         0.002358      0.001401      0.001622
      0.92207     -4.98796      8.31257        -0.000620      0.000080      0.001825
      2.12582      0.27151      3.36282         0.000390     -0.001025      0.003973
      4.96815      1.88353      6.45493         0.004082      0.001198     -0.002585
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25908291 eV

  ML energy  without entropy=     -320.25908291  ML energy(sigma->0) =     -320.25908291

      MLFF:  cpu time      0.0153: real time      0.0207
     LOOP+:  cpu time      0.0153: real time      0.0207

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.69458525 E(eV): -.32025908E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      947  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91526   -14.71071   -12.48052     0.72361    -0.53628     0.35454
  in kB     -27.70985   -29.29386   -24.85282     1.44095    -1.06791     0.70601
  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.   -27.710     -29.294     -24.853       1.441      -1.068       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)
 -----------------------------------------------------------------------------------
      2.14689      0.27737      6.56853         0.002786      0.001120     -0.001002
     -4.27347      2.35787      9.20794        -0.020892     -0.020787     -0.026670
      1.24210     -1.84728      4.83822        -0.031436      0.011893     -0.000055
      0.22357     -1.67056      5.20737        -0.007292      0.007834     -0.000784
      1.21698     -2.24657      3.82080        -0.008885      0.002440      0.000077
      1.78157     -2.52559      5.50722        -0.011329      0.000864      0.000721
     -5.04266     -1.76478      9.70601        -0.002368      0.003332      0.000240
     -4.19448     -3.37302      7.78994         0.001700      0.002244      0.002344
     -3.33170     -0.85480      7.88371         0.000261      0.003384      0.002864
     -1.69133      0.08048      9.78897         0.003762      0.000878      0.000900
     -1.71982      1.33197      2.42640         0.002449      0.001284     -0.001326
     -1.66794      1.09547      7.34414         0.004851     -0.000926      0.000373
     -1.07696      1.91963      4.89440         0.003327     -0.004240     -0.001360
     -0.79335      3.53471      6.96392        -0.001799     -0.000671     -0.003190
     -0.74014     -1.37584      7.75678        -0.000884     -0.002135      0.001188
     -0.52029     -1.05975     11.93678         0.001637      0.000694      0.001876
     -4.65969      1.50434      9.86624         0.028124     -0.012992      0.016678
      0.78929     -3.48734      7.71485        -0.000139     -0.000028      0.000323
      0.86579      5.53962      6.62679         0.003295     -0.004778     -0.004213
      0.78237      1.10734      3.14615         0.002939      0.002215     -0.005247
      0.85269     -1.86015      9.84089         0.000365      0.000222      0.000822
      0.89692      1.46595      6.61696         0.004636      0.004465     -0.000590
      1.53864     -4.92090      9.80697         0.004093      0.002727     -0.000617
      1.91858     -1.08974      7.57464        -0.001299      0.001800      0.000514
      1.97712     -0.55523      4.84763        -0.010152     -0.001704      0.000621
     -2.11019      1.02575     12.22158        -0.004421     -0.002104     -0.000486
     -5.83614     -1.32085      7.22068         0.001997      0.001887     -0.000937
     -1.69963      6.01312      7.14330         0.004458     -0.001077      0.003987
      3.40301      1.22849      3.49096         0.000433     -0.001677      0.010243
      3.72439      0.90531      6.57643         0.003075     -0.001339     -0.003418
      4.57223      3.38647      6.99494         0.002198      0.000288      0.000460
     -4.59720     -1.83147      8.14335         0.001262      0.003974      0.002171
     -1.85074     -0.27090      8.19953         0.003327      0.000653      0.002629
     -1.85164     -0.32677     11.35928         0.001854     -0.002135      0.000146
     -0.65274      5.03475      6.36454         0.002086     -0.000397     -0.001044
     -0.61263      1.98023      6.46370         0.005025     -0.000574     -0.002177
     -0.56931      1.98238      3.35416         0.004736      0.001531     -0.002388
      0.73272     -1.93515      8.23020         0.000064      0.000231      0.001517
      0.76159     -1.94111     11.44786         0.002345      0.001379      0.001610
      0.92206     -4.98796      8.31259        -0.000619      0.000060      0.001830
      2.12583      0.27150      3.36285         0.000384     -0.001018      0.003928
      4.96818      1.88354      6.45491         0.004047      0.001184     -0.002560
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25918093 eV

  ML energy  without entropy=     -320.25918093  ML energy(sigma->0) =     -320.25918093

      MLFF:  cpu time      0.0146: real time      0.0180
     LOOP+:  cpu time      0.0146: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.69625802 E(eV): -.32025918E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      948  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91753   -14.71405   -12.47993     0.72071    -0.53564     0.35510
  in kB     -27.71438   -29.30051   -24.85165     1.43516    -1.06664     0.70711
  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.   -27.714     -29.300     -24.852       1.435      -1.067       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)
 -----------------------------------------------------------------------------------
      2.14691      0.27738      6.56852         0.002781      0.001091     -0.000970
     -4.27385      2.35750      9.20746        -0.020594     -0.020614     -0.026452
      1.24156     -1.84708      4.83822        -0.031393      0.011934     -0.000061
      0.22306     -1.67002      5.20732        -0.007278      0.007841     -0.000777
      1.21636     -2.24640      3.82081        -0.008876      0.002456      0.000075
      1.78078     -2.52553      5.50728        -0.011312      0.000873      0.000712
     -5.04269     -1.76474      9.70601        -0.002358      0.003305      0.000245
     -4.19445     -3.37299      7.78997         0.001693      0.002231      0.002330
     -3.33170     -0.85476      7.88375         0.000258      0.003362      0.002862
     -1.69128      0.08049      9.78898         0.003745      0.000883      0.000900
     -1.71979      1.33199      2.42638         0.002426      0.001279     -0.001307
     -1.66788      1.09546      7.34415         0.004817     -0.000936      0.000355
     -1.07692      1.91957      4.89438         0.003364     -0.004249     -0.001355
     -0.79338      3.53470      6.96388        -0.001775     -0.000683     -0.003178
     -0.74015     -1.37587      7.75679        -0.000880     -0.002124      0.001200
     -0.52027     -1.05974     11.93680         0.001631      0.000687      0.001860
     -4.65932      1.50416      9.86647         0.027945     -0.012824      0.016427
      0.78929     -3.48734      7.71485        -0.000176     -0.000045      0.000327
      0.86583      5.53955      6.62674         0.003278     -0.004751     -0.004195
      0.78241      1.10737      3.14608         0.002933      0.002206     -0.005287
      0.85269     -1.86015      9.84090         0.000383      0.000214      0.000818
      0.89698      1.46601      6.61695         0.004619      0.004425     -0.000531
      1.53870     -4.92087      9.80696         0.004067      0.002714     -0.000606
      1.91856     -1.08971      7.57465        -0.001286      0.001751      0.000494
      1.97698     -0.55526      4.84764        -0.010123     -0.001650      0.000620
     -2.11024      1.02572     12.22157        -0.004388     -0.002100     -0.000467
     -5.83611     -1.32082      7.22067         0.001983      0.001864     -0.000927
     -1.69957      6.01310      7.14336         0.004438     -0.001093      0.003976
      3.40302      1.22847      3.49110         0.000440     -0.001692      0.010191
      3.72443      0.90529      6.57639         0.003065     -0.001352     -0.003396
      4.57226      3.38648      6.99495         0.002168      0.000280      0.000458
     -4.59719     -1.83144      8.14337         0.001251      0.003945      0.002170
     -1.85072     -0.27089      8.19955         0.003304      0.000650      0.002627
     -1.85163     -0.32679     11.35928         0.001848     -0.002123      0.000150
     -0.65272      5.03475      6.36453         0.002084     -0.000419     -0.001032
     -0.61259      1.98023      6.46368         0.005024     -0.000604     -0.002152
     -0.56928      1.98240      3.35414         0.004732      0.001514     -0.002398
      0.73272     -1.93515      8.23021         0.000060      0.000204      0.001512
      0.76160     -1.94110     11.44788         0.002332      0.001357      0.001598
      0.92206     -4.98796      8.31260        -0.000619      0.000040      0.001835
      2.12583      0.27150      3.36288         0.000378     -0.001012      0.003884
      4.96821      1.88355      6.45489         0.004012      0.001169     -0.002535
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25927821 eV

  ML energy  without entropy=     -320.25927821  ML energy(sigma->0) =     -320.25927821

      MLFF:  cpu time      0.0152: real time      0.0162
     LOOP+:  cpu time      0.0152: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.69793024 E(eV): -.32025928E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      949  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91978   -14.71735   -12.47934     0.71781    -0.53500     0.35564
  in kB     -27.71886   -29.30708   -24.85046     1.42940    -1.06536     0.70820
  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.   -27.719     -29.307     -24.850       1.429      -1.065       0.708
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.14693      0.27739      6.56852         0.002775      0.001062     -0.000938
     -4.27423      2.35713      9.20699        -0.020298     -0.020442     -0.026235
      1.24101     -1.84687      4.83822        -0.031349      0.011974     -0.000067
      0.22255     -1.66948      5.20726        -0.007263      0.007848     -0.000771
      1.21575     -2.24624      3.82081        -0.008868      0.002472      0.000072
      1.77999     -2.52547      5.50733        -0.011296      0.000881      0.000703
     -5.04272     -1.76469      9.70602        -0.002348      0.003278      0.000249
     -4.19443     -3.37297      7.79001         0.001686      0.002217      0.002317
     -3.33170     -0.85471      7.88379         0.000255      0.003339      0.002861
     -1.69123      0.08050      9.78899         0.003729      0.000887      0.000900
     -1.71975      1.33201      2.42636         0.002403      0.001274     -0.001288
     -1.66781      1.09545      7.34415         0.004783     -0.000946      0.000336
     -1.07688      1.91952      4.89437         0.003401     -0.004258     -0.001349
     -0.79340      3.53469      6.96384        -0.001751     -0.000695     -0.003166
     -0.74016     -1.37590      7.75681        -0.000876     -0.002114      0.001213
     -0.52025     -1.05973     11.93683         0.001624      0.000680      0.001843
     -4.65894      1.50398      9.86670         0.027767     -0.012658      0.016179
      0.78929     -3.48734      7.71486        -0.000213     -0.000062      0.000330
      0.86587      5.53949      6.62668         0.003262     -0.004725     -0.004176
      0.78244      1.10740      3.14602         0.002927      0.002198     -0.005327
      0.85270     -1.86014      9.84091         0.000400      0.000206      0.000813
      0.89704      1.46607      6.61694         0.004603      0.004385     -0.000471
      1.53875     -4.92083      9.80696         0.004041      0.002700     -0.000595
      1.91854     -1.08969      7.57465        -0.001274      0.001703      0.000474
      1.97685     -0.55528      4.84765        -0.010093     -0.001597      0.000619
     -2.11030      1.02570     12.22156        -0.004355     -0.002096     -0.000448
     -5.83609     -1.32080      7.22065         0.001969      0.001840     -0.000916
     -1.69951      6.01309      7.14341         0.004418     -0.001110      0.003965
      3.40303      1.22845      3.49124         0.000446     -0.001707      0.010139
      3.72447      0.90528      6.57634         0.003054     -0.001366     -0.003374
      4.57229      3.38648      6.99495         0.002138      0.000273      0.000455
     -4.59718     -1.83140      8.14338         0.001241      0.003916      0.002169
     -1.85069     -0.27089      8.19957         0.003281      0.000646      0.002625
     -1.85161     -0.32680     11.35928         0.001842     -0.002111      0.000154
     -0.65271      5.03475      6.36452         0.002083     -0.000441     -0.001021
     -0.61255      1.98022      6.46367         0.005022     -0.000633     -0.002126
     -0.56924      1.98241      3.35412         0.004728      0.001498     -0.002407
      0.73272     -1.93515      8.23022         0.000056      0.000178      0.001506
      0.76162     -1.94109     11.44789         0.002318      0.001334      0.001587
      0.92205     -4.98796      8.31261        -0.000618      0.000020      0.001839
      2.12583      0.27149      3.36291         0.000372     -0.001005      0.003839
      4.96824      1.88356      6.45487         0.003977      0.001155     -0.002510
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25937477 eV

  ML energy  without entropy=     -320.25937477  ML energy(sigma->0) =     -320.25937477

      MLFF:  cpu time      0.0139: real time      0.0169
     LOOP+:  cpu time      0.0139: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.69960191 E(eV): -.32025937E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      950  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92201   -14.72061   -12.47873     0.71493    -0.53436     0.35618
  in kB     -27.72329   -29.31357   -24.84926     1.42366    -1.06409     0.70928
  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.   -27.723     -29.314     -24.849       1.424      -1.064       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)
 -----------------------------------------------------------------------------------
      2.14695      0.27740      6.56851         0.002770      0.001034     -0.000906
     -4.27461      2.35676      9.20652        -0.020005     -0.020272     -0.026021
      1.24046     -1.84667      4.83822        -0.031305      0.012015     -0.000072
      0.22204     -1.66893      5.20720        -0.007248      0.007855     -0.000765
      1.21513     -2.24607      3.82082        -0.008859      0.002488      0.000069
      1.77920     -2.52541      5.50738        -0.011280      0.000890      0.000694
     -5.04275     -1.76465      9.70602        -0.002338      0.003252      0.000254
     -4.19441     -3.37294      7.79004         0.001678      0.002204      0.002303
     -3.33169     -0.85467      7.88382         0.000251      0.003316      0.002859
     -1.69118      0.08051      9.78900         0.003712      0.000891      0.000899
     -1.71972      1.33203      2.42635         0.002380      0.001269     -0.001269
     -1.66775      1.09544      7.34416         0.004748     -0.000955      0.000318
     -1.07684      1.91946      4.89435         0.003438     -0.004267     -0.001343
     -0.79343      3.53468      6.96380        -0.001728     -0.000707     -0.003155
     -0.74018     -1.37593      7.75682        -0.000872     -0.002103      0.001225
     -0.52022     -1.05972     11.93685         0.001618      0.000673      0.001826
     -4.65857      1.50381      9.86692         0.027590     -0.012494      0.015933
      0.78929     -3.48734      7.71486        -0.000249     -0.000079      0.000334
      0.86592      5.53943      6.62662         0.003246     -0.004698     -0.004158
      0.78248      1.10743      3.14595         0.002921      0.002189     -0.005367
      0.85270     -1.86014      9.84092         0.000418      0.000197      0.000808
      0.89710      1.46613      6.61693         0.004586      0.004346     -0.000411
      1.53880     -4.92080      9.80695         0.004015      0.002686     -0.000584
      1.91853     -1.08966      7.57466        -0.001262      0.001656      0.000454
      1.97672     -0.55530      4.84766        -0.010064     -0.001544      0.000617
     -2.11036      1.02567     12.22156        -0.004321     -0.002092     -0.000429
     -5.83606     -1.32077      7.22064         0.001956      0.001816     -0.000906
     -1.69945      6.01308      7.14346         0.004398     -0.001126      0.003954
      3.40303      1.22843      3.49137         0.000452     -0.001721      0.010086
      3.72451      0.90526      6.57629         0.003044     -0.001379     -0.003351
      4.57232      3.38649      6.99496         0.002108      0.000265      0.000453
     -4.59717     -1.83137      8.14340         0.001230      0.003887      0.002168
     -1.85067     -0.27088      8.19959         0.003258      0.000642      0.002623
     -1.85160     -0.32682     11.35928         0.001836     -0.002099      0.000157
     -0.65269      5.03475      6.36452         0.002081     -0.000462     -0.001009
     -0.61252      1.98022      6.46365         0.005020     -0.000662     -0.002100
     -0.56921      1.98242      3.35410         0.004724      0.001482     -0.002416
      0.73272     -1.93515      8.23023         0.000053      0.000152      0.001500
      0.76164     -1.94108     11.44790         0.002305      0.001312      0.001575
      0.92205     -4.98796      8.31263        -0.000616      0.000001      0.001843
      2.12584      0.27148      3.36294         0.000366     -0.000998      0.003794
      4.96828      1.88357      6.45485         0.003943      0.001140     -0.002485
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25947062 eV

  ML energy  without entropy=     -320.25947062  ML energy(sigma->0) =     -320.25947062

      MLFF:  cpu time      0.0101: real time      0.0217
     LOOP+:  cpu time      0.0101: real time      0.0217

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.70127303 E(eV): -.32025947E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      951  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92420   -14.72383   -12.47812     0.71206    -0.53373     0.35672
  in kB     -27.72766   -29.31999   -24.84805     1.41795    -1.06283     0.71034
  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.   -27.727     -29.320     -24.848       1.418      -1.063       0.710
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.14697      0.27741      6.56850         0.002765      0.001006     -0.000874
     -4.27498      2.35639      9.20605        -0.019715     -0.020102     -0.025808
      1.23991     -1.84646      4.83822        -0.031261      0.012055     -0.000077
      0.22153     -1.66839      5.20715        -0.007234      0.007863     -0.000759
      1.21450     -2.24590      3.82082        -0.008850      0.002504      0.000065
      1.77841     -2.52536      5.50743        -0.011264      0.000899      0.000684
     -5.04278     -1.76461      9.70602        -0.002328      0.003225      0.000258
     -4.19439     -3.37291      7.79007         0.001671      0.002191      0.002289
     -3.33169     -0.85462      7.88386         0.000248      0.003294      0.002857
     -1.69113      0.08053      9.78902         0.003696      0.000896      0.000899
     -1.71969      1.33204      2.42633         0.002358      0.001264     -0.001250
     -1.66768      1.09543      7.34417         0.004714     -0.000965      0.000300
     -1.07679      1.91941      4.89433         0.003475     -0.004276     -0.001338
     -0.79345      3.53468      6.96375        -0.001704     -0.000718     -0.003143
     -0.74019     -1.37596      7.75684        -0.000868     -0.002092      0.001237
     -0.52020     -1.05971     11.93688         0.001611      0.000665      0.001810
     -4.65820      1.50364      9.86714         0.027413     -0.012333      0.015689
      0.78928     -3.48734      7.71487        -0.000285     -0.000095      0.000337
      0.86596      5.53936      6.62657         0.003230     -0.004671     -0.004140
      0.78252      1.10746      3.14588         0.002915      0.002181     -0.005406
      0.85270     -1.86014      9.84093         0.000435      0.000189      0.000803
      0.89716      1.46619      6.61693         0.004570      0.004306     -0.000351
      1.53886     -4.92076      9.80694         0.003990      0.002672     -0.000573
      1.91851     -1.08964      7.57467        -0.001249      0.001608      0.000434
      1.97658     -0.55533      4.84766        -0.010034     -0.001491      0.000616
     -2.11042      1.02564     12.22155        -0.004288     -0.002088     -0.000410
     -5.83603     -1.32075      7.22063         0.001942      0.001793     -0.000895
     -1.69939      6.01306      7.14351         0.004378     -0.001142      0.003944
      3.40304      1.22840      3.49151         0.000459     -0.001735      0.010033
      3.72455      0.90524      6.57625         0.003034     -0.001392     -0.003329
      4.57235      3.38649      6.99496         0.002079      0.000257      0.000451
     -4.59717     -1.83134      8.14342         0.001219      0.003858      0.002167
     -1.85064     -0.27088      8.19960         0.003235      0.000638      0.002622
     -1.85158     -0.32683     11.35928         0.001830     -0.002087      0.000160
     -0.65267      5.03474      6.36451         0.002079     -0.000484     -0.000998
     -0.61248      1.98022      6.46363         0.005019     -0.000691     -0.002075
     -0.56917      1.98243      3.35409         0.004720      0.001466     -0.002425
      0.73272     -1.93514      8.23024         0.000049      0.000125      0.001494
      0.76166     -1.94107     11.44791         0.002292      0.001290      0.001564
      0.92205     -4.98796      8.31264        -0.000615     -0.000019      0.001847
      2.12584      0.27147      3.36297         0.000361     -0.000991      0.003749
      4.96831      1.88358      6.45483         0.003909      0.001125     -0.002461
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25956576 eV

  ML energy  without entropy=     -320.25956576  ML energy(sigma->0) =     -320.25956576

      MLFF:  cpu time      0.0100: real time      0.0223
     LOOP+:  cpu time      0.0100: real time      0.0223

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.70294363 E(eV): -.32025957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      952  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92637   -14.72701   -12.47751     0.70921    -0.53310     0.35725
  in kB     -27.73199   -29.32632   -24.84682     1.41227    -1.06157     0.71139
  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.   -27.732     -29.326     -24.847       1.412      -1.062       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)
 -----------------------------------------------------------------------------------
      2.14700      0.27742      6.56849         0.002760      0.000978     -0.000842
     -4.27535      2.35603      9.20558        -0.019427     -0.019933     -0.025596
      1.23936     -1.84625      4.83822        -0.031217      0.012095     -0.000083
      0.22102     -1.66784      5.20709        -0.007220      0.007870     -0.000754
      1.21388     -2.24573      3.82083        -0.008842      0.002520      0.000062
      1.77761     -2.52529      5.50748        -0.011249      0.000908      0.000675
     -5.04281     -1.76456      9.70603        -0.002319      0.003198      0.000263
     -4.19436     -3.37288      7.79010         0.001664      0.002178      0.002276
     -3.33169     -0.85458      7.88390         0.000245      0.003271      0.002856
     -1.69108      0.08054      9.78903         0.003680      0.000900      0.000899
     -1.71966      1.33206      2.42631         0.002335      0.001259     -0.001231
     -1.66762      1.09542      7.34417         0.004680     -0.000974      0.000282
     -1.07675      1.91935      4.89431         0.003512     -0.004285     -0.001332
     -0.79347      3.53467      6.96371        -0.001681     -0.000730     -0.003131
     -0.74020     -1.37598      7.75685        -0.000864     -0.002082      0.001249
     -0.52018     -1.05970     11.93690         0.001605      0.000658      0.001793
     -4.65783      1.50346      9.86736         0.027236     -0.012173      0.015447
      0.78928     -3.48734      7.71487        -0.000320     -0.000112      0.000340
      0.86600      5.53930      6.62651         0.003215     -0.004645     -0.004122
      0.78256      1.10748      3.14581         0.002909      0.002172     -0.005445
      0.85271     -1.86014      9.84094         0.000452      0.000181      0.000798
      0.89722      1.46625      6.61692         0.004553      0.004267     -0.000291
      1.53891     -4.92072      9.80693         0.003964      0.002658     -0.000562
      1.91849     -1.08961      7.57468        -0.001237      0.001561      0.000415
      1.97645     -0.55535      4.84767        -0.010005     -0.001439      0.000615
     -2.11048      1.02561     12.22154        -0.004254     -0.002085     -0.000392
     -5.83601     -1.32072      7.22062         0.001929      0.001769     -0.000885
     -1.69933      6.01305      7.14356         0.004358     -0.001157      0.003933
      3.40304      1.22838      3.49164         0.000465     -0.001748      0.009981
      3.72459      0.90522      6.57620         0.003023     -0.001405     -0.003306
      4.57238      3.38649      6.99497         0.002050      0.000250      0.000449
     -4.59716     -1.83132      8.14343         0.001208      0.003830      0.002166
     -1.85062     -0.27087      8.19962         0.003212      0.000635      0.002619
     -1.85157     -0.32685     11.35928         0.001824     -0.002075      0.000163
     -0.65266      5.03474      6.36450         0.002077     -0.000505     -0.000987
     -0.61244      1.98021      6.46362         0.005017     -0.000719     -0.002049
     -0.56913      1.98244      3.35407         0.004715      0.001450     -0.002434
      0.73273     -1.93514      8.23025         0.000045      0.000100      0.001489
      0.76167     -1.94106     11.44792         0.002279      0.001268      0.001553
      0.92204     -4.98796      8.31265        -0.000613     -0.000038      0.001851
      2.12584      0.27146      3.36300         0.000357     -0.000983      0.003705
      4.96834      1.88359      6.45481         0.003876      0.001111     -0.002436
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25966021 eV

  ML energy  without entropy=     -320.25966021  ML energy(sigma->0) =     -320.25966021

      MLFF:  cpu time      0.0113: real time      0.0122
     LOOP+:  cpu time      0.0113: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.70461369 E(eV): -.32025966E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      953  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92852   -14.73015   -12.47688     0.70637    -0.53247     0.35777
  in kB     -27.73626   -29.33257   -24.84558     1.40661    -1.06032     0.71243
  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.   -27.736     -29.332     -24.846       1.407      -1.060       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)
 -----------------------------------------------------------------------------------
      2.14702      0.27743      6.56848         0.002755      0.000951     -0.000809
     -4.27571      2.35567      9.20511        -0.019141     -0.019766     -0.025387
      1.23881     -1.84604      4.83822        -0.031173      0.012135     -0.000089
      0.22051     -1.66729      5.20704        -0.007205      0.007877     -0.000749
      1.21326     -2.24556      3.82084        -0.008833      0.002536      0.000060
      1.77682     -2.52523      5.50753        -0.011233      0.000917      0.000666
     -5.04284     -1.76452      9.70603        -0.002309      0.003172      0.000267
     -4.19434     -3.37285      7.79013         0.001657      0.002165      0.002263
     -3.33168     -0.85453      7.88394         0.000242      0.003249      0.002854
     -1.69103      0.08055      9.78904         0.003663      0.000904      0.000898
     -1.71962      1.33208      2.42629         0.002313      0.001254     -0.001212
     -1.66756      1.09540      7.34418         0.004646     -0.000984      0.000264
     -1.07670      1.91930      4.89430         0.003549     -0.004294     -0.001326
     -0.79350      3.53466      6.96367        -0.001658     -0.000741     -0.003119
     -0.74021     -1.37601      7.75687        -0.000860     -0.002071      0.001261
     -0.52016     -1.05969     11.93693         0.001598      0.000651      0.001777
     -4.65746      1.50329      9.86758         0.027060     -0.012016      0.015207
      0.78928     -3.48734      7.71487        -0.000354     -0.000128      0.000344
      0.86605      5.53924      6.62646         0.003199     -0.004618     -0.004104
      0.78260      1.10751      3.14574         0.002903      0.002164     -0.005483
      0.85271     -1.86013      9.84095         0.000468      0.000172      0.000794
      0.89728      1.46631      6.61691         0.004537      0.004228     -0.000232
      1.53897     -4.92069      9.80692         0.003939      0.002644     -0.000551
      1.91847     -1.08959      7.57468        -0.001224      0.001515      0.000396
      1.97632     -0.55537      4.84768        -0.009975     -0.001386      0.000613
     -2.11054      1.02558     12.22154        -0.004221     -0.002081     -0.000374
     -5.83598     -1.32070      7.22060         0.001916      0.001746     -0.000875
     -1.69927      6.01304      7.14362         0.004338     -0.001173      0.003922
      3.40305      1.22836      3.49177         0.000472     -0.001761      0.009927
      3.72463      0.90521      6.57616         0.003013     -0.001417     -0.003284
      4.57241      3.38650      6.99498         0.002021      0.000242      0.000446
     -4.59715     -1.83129      8.14345         0.001197      0.003801      0.002166
     -1.85059     -0.27087      8.19964         0.003190      0.000631      0.002617
     -1.85156     -0.32687     11.35928         0.001818     -0.002064      0.000166
     -0.65264      5.03474      6.36449         0.002075     -0.000526     -0.000975
     -0.61240      1.98021      6.46360         0.005015     -0.000747     -0.002022
     -0.56910      1.98245      3.35405         0.004711      0.001433     -0.002442
      0.73273     -1.93514      8.23027         0.000042      0.000074      0.001483
      0.76169     -1.94105     11.44794         0.002266      0.001246      0.001541
      0.92204     -4.98796      8.31267        -0.000611     -0.000056      0.001854
      2.12584      0.27146      3.36303         0.000352     -0.000975      0.003660
      4.96837      1.88360      6.45479         0.003842      0.001096     -0.002411
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25975397 eV

  ML energy  without entropy=     -320.25975397  ML energy(sigma->0) =     -320.25975397

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.70628324 E(eV): -.32025975E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      954  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93064   -14.73325   -12.47625     0.70354    -0.53184     0.35828
  in kB     -27.74048   -29.33875   -24.84432     1.40097    -1.05907     0.71346
  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.   -27.740     -29.339     -24.844       1.401      -1.059       0.714
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.14704      0.27744      6.56848         0.002750      0.000924     -0.000777
     -4.27607      2.35531      9.20465        -0.018859     -0.019599     -0.025179
      1.23826     -1.84583      4.83821        -0.031129      0.012175     -0.000096
      0.22000     -1.66673      5.20698        -0.007191      0.007884     -0.000744
      1.21263     -2.24539      3.82084        -0.008824      0.002552      0.000057
      1.77602     -2.52517      5.50758        -0.011218      0.000925      0.000657
     -5.04288     -1.76448      9.70603        -0.002300      0.003145      0.000271
     -4.19432     -3.37282      7.79016         0.001650      0.002152      0.002249
     -3.33168     -0.85449      7.88397         0.000238      0.003227      0.002853
     -1.69099      0.08056      9.78905         0.003647      0.000909      0.000898
     -1.71959      1.33209      2.42628         0.002292      0.001249     -0.001193
     -1.66749      1.09539      7.34418         0.004611     -0.000993      0.000246
     -1.07666      1.91924      4.89428         0.003586     -0.004302     -0.001321
     -0.79352      3.53465      6.96363        -0.001635     -0.000752     -0.003107
     -0.74022     -1.37604      7.75688        -0.000856     -0.002061      0.001273
     -0.52014     -1.05968     11.93695         0.001592      0.000644      0.001760
     -4.65709      1.50313      9.86780         0.026885     -0.011861      0.014970
      0.78928     -3.48734      7.71488        -0.000388     -0.000144      0.000347
      0.86609      5.53918      6.62640         0.003183     -0.004592     -0.004086
      0.78264      1.10754      3.14567         0.002897      0.002155     -0.005521
      0.85272     -1.86013      9.84096         0.000485      0.000164      0.000789
      0.89734      1.46636      6.61690         0.004520      0.004189     -0.000172
      1.53902     -4.92065      9.80692         0.003913      0.002630     -0.000541
      1.91846     -1.08957      7.57469        -0.001212      0.001469      0.000377
      1.97618     -0.55539      4.84769        -0.009946     -0.001334      0.000612
     -2.11059      1.02556     12.22153        -0.004187     -0.002077     -0.000356
     -5.83596     -1.32067      7.22059         0.001902      0.001723     -0.000865
     -1.69922      6.01302      7.14367         0.004319     -0.001188      0.003911
      3.40305      1.22834      3.49191         0.000478     -0.001773      0.009874
      3.72467      0.90519      6.57611         0.003003     -0.001430     -0.003261
      4.57244      3.38650      6.99498         0.001992      0.000234      0.000444
     -4.59714     -1.83126      8.14347         0.001187      0.003773      0.002165
     -1.85057     -0.27086      8.19966         0.003167      0.000627      0.002615
     -1.85154     -0.32688     11.35928         0.001812     -0.002052      0.000169
     -0.65263      5.03473      6.36449         0.002073     -0.000546     -0.000964
     -0.61236      1.98020      6.46358         0.005013     -0.000775     -0.001996
     -0.56906      1.98247      3.35403         0.004707      0.001417     -0.002450
      0.73273     -1.93514      8.23028         0.000039      0.000049      0.001477
      0.76171     -1.94104     11.44795         0.002253      0.001224      0.001530
      0.92203     -4.98796      8.31268        -0.000608     -0.000075      0.001858
      2.12585      0.27145      3.36306         0.000348     -0.000967      0.003616
      4.96840      1.88361      6.45477         0.003809      0.001081     -0.002387
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25984706 eV

  ML energy  without entropy=     -320.25984706  ML energy(sigma->0) =     -320.25984706

      MLFF:  cpu time      0.0101: real time      0.0206
     LOOP+:  cpu time      0.0101: real time      0.0206

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.70795227 E(eV): -.32025985E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      955  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93273   -14.73631   -12.47562     0.70072    -0.53122     0.35879
  in kB     -27.74464   -29.34484   -24.84305     1.39537    -1.05783     0.71447
  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.   -27.744     -29.345     -24.843       1.395      -1.058       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)
 -----------------------------------------------------------------------------------
      2.14706      0.27744      6.56847         0.002745      0.000897     -0.000745
     -4.27643      2.35495      9.20419        -0.018578     -0.019433     -0.024973
      1.23770     -1.84562      4.83821        -0.031085      0.012216     -0.000103
      0.21948     -1.66618      5.20693        -0.007176      0.007891     -0.000739
      1.21201     -2.24521      3.82085        -0.008815      0.002568      0.000055
      1.77522     -2.52511      5.50763        -0.011203      0.000933      0.000649
     -5.04291     -1.76443      9.70604        -0.002291      0.003119      0.000276
     -4.19430     -3.37279      7.79019         0.001643      0.002140      0.002236
     -3.33168     -0.85445      7.88401         0.000235      0.003205      0.002851
     -1.69094      0.08057      9.78906         0.003631      0.000913      0.000897
     -1.71956      1.33211      2.42626         0.002270      0.001244     -0.001174
     -1.66743      1.09538      7.34418         0.004577     -0.001002      0.000228
     -1.07661      1.91918      4.89426         0.003622     -0.004311     -0.001315
     -0.79354      3.53464      6.96359        -0.001612     -0.000763     -0.003095
     -0.74023     -1.37607      7.75690        -0.000852     -0.002050      0.001285
     -0.52012     -1.05967     11.93698         0.001585      0.000636      0.001744
     -4.65673      1.50296      9.86801         0.026710     -0.011707      0.014735
      0.78928     -3.48734      7.71488        -0.000421     -0.000160      0.000349
      0.86613      5.53911      6.62635         0.003168     -0.004565     -0.004068
      0.78268      1.10757      3.14560         0.002891      0.002147     -0.005559
      0.85272     -1.86013      9.84097         0.000501      0.000155      0.000784
      0.89740      1.46642      6.61690         0.004504      0.004151     -0.000112
      1.53907     -4.92062      9.80691         0.003888      0.002616     -0.000530
      1.91844     -1.08955      7.57469        -0.001200      0.001423      0.000358
      1.97605     -0.55541      4.84770        -0.009916     -0.001283      0.000610
     -2.11065      1.02553     12.22152        -0.004154     -0.002073     -0.000338
     -5.83593     -1.32065      7.22058         0.001889      0.001700     -0.000855
     -1.69916      6.01301      7.14372         0.004299     -0.001203      0.003899
      3.40306      1.22831      3.49204         0.000485     -0.001785      0.009821
      3.72471      0.90517      6.57607         0.002993     -0.001443     -0.003238
      4.57246      3.38650      6.99499         0.001963      0.000226      0.000442
     -4.59713     -1.83123      8.14348         0.001176      0.003744      0.002164
     -1.85054     -0.27086      8.19968         0.003144      0.000624      0.002613
     -1.85153     -0.32690     11.35929         0.001807     -0.002040      0.000172
     -0.65261      5.03473      6.36448         0.002071     -0.000567     -0.000953
     -0.61233      1.98020      6.46357         0.005010     -0.000802     -0.001970
     -0.56903      1.98248      3.35401         0.004702      0.001401     -0.002458
      0.73273     -1.93514      8.23029         0.000035      0.000023      0.001471
      0.76173     -1.94103     11.44796         0.002241      0.001201      0.001518
      0.92203     -4.98796      8.31269        -0.000605     -0.000093      0.001861
      2.12585      0.27144      3.36309         0.000344     -0.000959      0.003571
      4.96843      1.88361      6.45475         0.003777      0.001066     -0.002362
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.25993948 eV

  ML energy  without entropy=     -320.25993948  ML energy(sigma->0) =     -320.25993948

      MLFF:  cpu time      0.0110: real time      0.0120
     LOOP+:  cpu time      0.0110: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.70962080 E(eV): -.32025994E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      956  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93481   -14.73935   -12.47498     0.69794    -0.53059     0.35929
  in kB     -27.74879   -29.35089   -24.84178     1.38982    -1.05658     0.71545
  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.   -27.749     -29.351     -24.842       1.390      -1.057       0.716
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.14708      0.27745      6.56846         0.002741      0.000871     -0.000713
     -4.27678      2.35459      9.20373        -0.018301     -0.019269     -0.024769
      1.23715     -1.84541      4.83821        -0.031042      0.012257     -0.000111
      0.21897     -1.66562      5.20688        -0.007161      0.007898     -0.000734
      1.21138     -2.24503      3.82085        -0.008807      0.002584      0.000052
      1.77442     -2.52505      5.50768        -0.011188      0.000942      0.000640
     -5.04294     -1.76439      9.70604        -0.002282      0.003092      0.000280
     -4.19428     -3.37276      7.79022         0.001636      0.002127      0.002223
     -3.33167     -0.85440      7.88405         0.000231      0.003182      0.002850
     -1.69089      0.08058      9.78907         0.003615      0.000918      0.000897
     -1.71953      1.33213      2.42624         0.002249      0.001239     -0.001155
     -1.66737      1.09537      7.34419         0.004543     -0.001011      0.000211
     -1.07657      1.91913      4.89424         0.003658     -0.004319     -0.001309
     -0.79357      3.53463      6.96354        -0.001592     -0.000771     -0.003085
     -0.74025     -1.37610      7.75692        -0.000848     -0.002040      0.001296
     -0.52009     -1.05967     11.93700         0.001579      0.000629      0.001727
     -4.65636      1.50280      9.86822         0.026536     -0.011556      0.014503
      0.78927     -3.48734      7.71489        -0.000453     -0.000176      0.000352
      0.86618      5.53905      6.62629         0.003153     -0.004539     -0.004051
      0.78271      1.10760      3.14553         0.002886      0.002139     -0.005596
      0.85273     -1.86012      9.84098         0.000517      0.000146      0.000779
      0.89746      1.46648      6.61689         0.004487      0.004112     -0.000053
      1.53913     -4.92058      9.80690         0.003867      0.002598     -0.000518
      1.91842     -1.08952      7.57470        -0.001188      0.001377      0.000339
      1.97592     -0.55543      4.84770        -0.009886     -0.001231      0.000609
     -2.11071      1.02550     12.22152        -0.004120     -0.002069     -0.000320
     -5.83590     -1.32062      7.22057         0.001876      0.001677     -0.000846
     -1.69910      6.01299      7.14377         0.004280     -0.001217      0.003888
      3.40307      1.22829      3.49218         0.000491     -0.001797      0.009768
      3.72475      0.90515      6.57603         0.002983     -0.001456     -0.003216
      4.57249      3.38651      6.99499         0.001935      0.000219      0.000440
     -4.59712     -1.83120      8.14350         0.001165      0.003716      0.002163
     -1.85052     -0.27085      8.19970         0.003121      0.000620      0.002611
     -1.85151     -0.32691     11.35929         0.001801     -0.002029      0.000174
     -0.65260      5.03473      6.36447         0.002069     -0.000587     -0.000943
     -0.61229      1.98019      6.46355         0.005008     -0.000830     -0.001943
     -0.56899      1.98249      3.35400         0.004698      0.001385     -0.002466
      0.73273     -1.93514      8.23030         0.000032     -0.000002      0.001465
      0.76174     -1.94102     11.44797         0.002228      0.001179      0.001507
      0.92202     -4.98796      8.31271        -0.000602     -0.000111      0.001863
      2.12585      0.27143      3.36312         0.000341     -0.000950      0.003527
      4.96846      1.88362      6.45473         0.003744      0.001051     -0.002338
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26003124 eV

  ML energy  without entropy=     -320.26003124  ML energy(sigma->0) =     -320.26003124

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.71128883 E(eV): -.32026003E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      957  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93685   -14.74233   -12.47433     0.69515    -0.52997     0.35978
  in kB     -27.75285   -29.35683   -24.84048     1.38427    -1.05535     0.71644
  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.   -27.753     -29.357     -24.840       1.384      -1.055       0.716
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.14710      0.27746      6.56846         0.002736      0.000844     -0.000682
     -4.27712      2.35423      9.20327        -0.018026     -0.019105     -0.024566
      1.23660     -1.84519      4.83821        -0.030998      0.012297     -0.000117
      0.21846     -1.66506      5.20682        -0.007147      0.007905     -0.000730
      1.21075     -2.24485      3.82085        -0.008798      0.002600      0.000049
      1.77362     -2.52498      5.50773        -0.011173      0.000950      0.000632
     -5.04297     -1.76435      9.70604        -0.002273      0.003066      0.000284
     -4.19425     -3.37273      7.79025         0.001629      0.002114      0.002210
     -3.33167     -0.85436      7.88409         0.000228      0.003161      0.002848
     -1.69084      0.08060      9.78909         0.003599      0.000922      0.000896
     -1.71950      1.33214      2.42623         0.002228      0.001235     -0.001137
     -1.66731      1.09535      7.34419         0.004509     -0.001019      0.000193
     -1.07652      1.91907      4.89422         0.003694     -0.004327     -0.001303
     -0.79359      3.53462      6.96350        -0.001569     -0.000782     -0.003073
     -0.74026     -1.37612      7.75693        -0.000844     -0.002030      0.001308
     -0.52007     -1.05966     11.93702         0.001573      0.000621      0.001711
     -4.65600      1.50263      9.86843         0.026363     -0.011407      0.014272
      0.78927     -3.48734      7.71489        -0.000485     -0.000191      0.000355
      0.86622      5.53899      6.62624         0.003137     -0.004513     -0.004033
      0.78275      1.10763      3.14546         0.002880      0.002130     -0.005632
      0.85274     -1.86012      9.84100         0.000533      0.000138      0.000775
      0.89753      1.46654      6.61689         0.004470      0.004074      0.000007
      1.53918     -4.92055      9.80689         0.003842      0.002584     -0.000508
      1.91841     -1.08950      7.57471        -0.001176      0.001332      0.000321
      1.97578     -0.55545      4.84771        -0.009856     -0.001180      0.000607
     -2.11077      1.02547     12.22151        -0.004087     -0.002065     -0.000303
     -5.83588     -1.32060      7.22056         0.001863      0.001654     -0.000836
     -1.69904      6.01298      7.14383         0.004261     -0.001231      0.003877
      3.40307      1.22827      3.49231         0.000497     -0.001808      0.009714
      3.72480      0.90513      6.57598         0.002973     -0.001468     -0.003193
      4.57252      3.38651      6.99500         0.001907      0.000211      0.000438
     -4.59711     -1.83117      8.14352         0.001154      0.003688      0.002162
     -1.85049     -0.27085      8.19972         0.003099      0.000616      0.002608
     -1.85150     -0.32693     11.35929         0.001796     -0.002018      0.000177
     -0.65258      5.03472      6.36446         0.002067     -0.000607     -0.000932
     -0.61225      1.98019      6.46354         0.005006     -0.000856     -0.001916
     -0.56896      1.98250      3.35398         0.004693      0.001368     -0.002474
      0.73273     -1.93514      8.23031         0.000029     -0.000026      0.001460
      0.76176     -1.94101     11.44798         0.002215      0.001157      0.001496
      0.92202     -4.98796      8.31272        -0.000598     -0.000129      0.001866
      2.12586      0.27143      3.36315         0.000337     -0.000942      0.003483
      4.96849      1.88363      6.45472         0.003712      0.001036     -0.002314
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26012235 eV

  ML energy  without entropy=     -320.26012235  ML energy(sigma->0) =     -320.26012235

      MLFF:  cpu time      0.0101: real time      0.0208
     LOOP+:  cpu time      0.0101: real time      0.0208

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.71295636 E(eV): -.32026012E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      958  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93886   -14.74528   -12.47367     0.69237    -0.52936     0.36027
  in kB     -27.75686   -29.36269   -24.83917     1.37874    -1.05412     0.71741
  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.   -27.757     -29.363     -24.839       1.379      -1.054       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)
 -----------------------------------------------------------------------------------
      2.14713      0.27747      6.56845         0.002731      0.000819     -0.000650
     -4.27747      2.35388      9.20282        -0.017754     -0.018943     -0.024365
      1.23604     -1.84498      4.83821        -0.030954      0.012337     -0.000124
      0.21794     -1.66450      5.20677        -0.007133      0.007913     -0.000726
      1.21012     -2.24467      3.82086        -0.008789      0.002615      0.000046
      1.77282     -2.52492      5.50778        -0.011158      0.000959      0.000623
     -5.04300     -1.76430      9.70605        -0.002264      0.003040      0.000288
     -4.19423     -3.37270      7.79028         0.001622      0.002101      0.002197
     -3.33167     -0.85431      7.88413         0.000224      0.003139      0.002847
     -1.69079      0.08061      9.78910         0.003584      0.000926      0.000896
     -1.71947      1.33216      2.42621         0.002207      0.001230     -0.001118
     -1.66724      1.09534      7.34420         0.004475     -0.001028      0.000176
     -1.07647      1.91901      4.89421         0.003730     -0.004335     -0.001297
     -0.79361      3.53461      6.96346        -0.001547     -0.000793     -0.003061
     -0.74027     -1.37615      7.75695        -0.000841     -0.002020      0.001319
     -0.52005     -1.05965     11.93705         0.001566      0.000614      0.001695
     -4.65563      1.50247      9.86863         0.026190     -0.011260      0.014044
      0.78926     -3.48735      7.71490        -0.000516     -0.000207      0.000358
      0.86626      5.53893      6.62618         0.003122     -0.004487     -0.004016
      0.78279      1.10766      3.14539         0.002874      0.002122     -0.005669
      0.85274     -1.86012      9.84101         0.000549      0.000129      0.000770
      0.89759      1.46659      6.61689         0.004454      0.004036      0.000066
      1.53923     -4.92051      9.80688         0.003817      0.002570     -0.000498
      1.91839     -1.08948      7.57471        -0.001163      0.001288      0.000303
      1.97565     -0.55547      4.84772        -0.009826     -0.001129      0.000606
     -2.11082      1.02545     12.22151        -0.004054     -0.002061     -0.000286
     -5.83585     -1.32058      7.22055         0.001850      0.001631     -0.000826
     -1.69898      6.01296      7.14388         0.004242     -0.001245      0.003866
      3.40308      1.22824      3.49244         0.000504     -0.001819      0.009661
      3.72484      0.90511      6.57594         0.002964     -0.001480     -0.003170
      4.57255      3.38651      6.99501         0.001879      0.000203      0.000436
     -4.59710     -1.83114      8.14353         0.001143      0.003660      0.002161
     -1.85047     -0.27084      8.19974         0.003076      0.000612      0.002606
     -1.85149     -0.32694     11.35929         0.001790     -0.002006      0.000179
     -0.65256      5.03472      6.36446         0.002065     -0.000626     -0.000922
     -0.61221      1.98018      6.46352         0.005003     -0.000883     -0.001890
     -0.56892      1.98251      3.35396         0.004689      0.001352     -0.002481
      0.73273     -1.93514      8.23032         0.000026     -0.000051      0.001454
      0.76178     -1.94100     11.44800         0.002203      0.001135      0.001485
      0.92201     -4.98796      8.31274        -0.000594     -0.000146      0.001869
      2.12586      0.27142      3.36317         0.000334     -0.000933      0.003439
      4.96851      1.88364      6.45470         0.003681      0.001021     -0.002289
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26021282 eV

  ML energy  without entropy=     -320.26021282  ML energy(sigma->0) =     -320.26021282

      MLFF:  cpu time      0.0105: real time      0.0127
     LOOP+:  cpu time      0.0105: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.71462342 E(eV): -.32026021E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      959  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94085   -14.74818   -12.47300     0.68961    -0.52874     0.36075
  in kB     -27.76081   -29.36846   -24.83785     1.37324    -1.05290     0.71837
  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.   -27.761     -29.368     -24.838       1.373      -1.053       0.718
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.14715      0.27747      6.56844         0.002726      0.000793     -0.000618
     -4.27781      2.35353      9.20237        -0.017484     -0.018782     -0.024166
      1.23548     -1.84476      4.83821        -0.030910      0.012378     -0.000131
      0.21743     -1.66394      5.20671        -0.007119      0.007920     -0.000722
      1.20949     -2.24449      3.82086        -0.008780      0.002631      0.000042
      1.77202     -2.52485      5.50782        -0.011144      0.000967      0.000615
     -5.04303     -1.76426      9.70605        -0.002255      0.003014      0.000292
     -4.19421     -3.37267      7.79031         0.001615      0.002089      0.002185
     -3.33166     -0.85427      7.88416         0.000221      0.003117      0.002845
     -1.69074      0.08062      9.78911         0.003568      0.000931      0.000895
     -1.71944      1.33218      2.42619         0.002186      0.001225     -0.001099
     -1.66718      1.09533      7.34420         0.004440     -0.001037      0.000159
     -1.07643      1.91896      4.89419         0.003766     -0.004343     -0.001291
     -0.79363      3.53460      6.96342        -0.001524     -0.000804     -0.003048
     -0.74028     -1.37618      7.75697        -0.000837     -0.002009      0.001330
     -0.52003     -1.05964     11.93707         0.001560      0.000606      0.001678
     -4.65527      1.50231      9.86883         0.026018     -0.011114      0.013818
      0.78926     -3.48735      7.71490        -0.000547     -0.000222      0.000360
      0.86630      5.53887      6.62613         0.003107     -0.004461     -0.003999
      0.78283      1.10769      3.14531         0.002869      0.002114     -0.005704
      0.85275     -1.86012      9.84102         0.000564      0.000120      0.000765
      0.89765      1.46665      6.61688         0.004437      0.003998      0.000125
      1.53928     -4.92048      9.80688         0.003792      0.002555     -0.000488
      1.91838     -1.08946      7.57472        -0.001151      0.001244      0.000285
      1.97551     -0.55549      4.84773        -0.009796     -0.001078      0.000604
     -2.11088      1.02542     12.22150        -0.004020     -0.002056     -0.000269
     -5.83583     -1.32055      7.22053         0.001837      0.001609     -0.000817
     -1.69892      6.01294      7.14393         0.004223     -0.001259      0.003854
      3.40308      1.22822      3.49258         0.000510     -0.001830      0.009607
      3.72488      0.90510      6.57589         0.002954     -0.001493     -0.003147
      4.57257      3.38652      6.99501         0.001851      0.000195      0.000433
     -4.59709     -1.83111      8.14355         0.001132      0.003632      0.002160
     -1.85045     -0.27084      8.19976         0.003054      0.000609      0.002603
     -1.85147     -0.32696     11.35929         0.001785     -0.001995      0.000182
     -0.65255      5.03472      6.36445         0.002063     -0.000645     -0.000911
     -0.61217      1.98018      6.46351         0.005001     -0.000909     -0.001863
     -0.56888      1.98252      3.35394         0.004685      0.001336     -0.002489
      0.73273     -1.93514      8.23033         0.000022     -0.000075      0.001448
      0.76180     -1.94099     11.44801         0.002190      0.001112      0.001474
      0.92201     -4.98796      8.31275        -0.000590     -0.000163      0.001871
      2.12586      0.27141      3.36320         0.000332     -0.000924      0.003395
      4.96854      1.88365      6.45468         0.003650      0.001006     -0.002265
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26030265 eV

  ML energy  without entropy=     -320.26030265  ML energy(sigma->0) =     -320.26030265

      MLFF:  cpu time      0.0112: real time      0.0117
     LOOP+:  cpu time      0.0112: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.71628999 E(eV): -.32026030E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      960  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94281   -14.75104   -12.47233     0.68686    -0.52813     0.36123
  in kB     -27.76471   -29.37416   -24.83651     1.36777    -1.05168     0.71932
  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.   -27.764     -29.374     -24.836       1.368      -1.052       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)
 -----------------------------------------------------------------------------------
      2.14717      0.27748      6.56844         0.002721      0.000768     -0.000586
     -4.27814      2.35318      9.20192        -0.017217     -0.018622     -0.023969
      1.23493     -1.84454      4.83821        -0.030866      0.012418     -0.000139
      0.21691     -1.66337      5.20666        -0.007105      0.007927     -0.000718
      1.20886     -2.24431      3.82087        -0.008770      0.002646      0.000039
      1.77122     -2.52478      5.50787        -0.011130      0.000976      0.000606
     -5.04306     -1.76422      9.70605        -0.002247      0.002988      0.000297
     -4.19419     -3.37264      7.79034         0.001608      0.002076      0.002172
     -3.33166     -0.85423      7.88420         0.000217      0.003095      0.002844
     -1.69069      0.08063      9.78912         0.003552      0.000935      0.000894
     -1.71941      1.33219      2.42618         0.002165      0.001220     -0.001081
     -1.66712      1.09531      7.34420         0.004406     -0.001045      0.000142
     -1.07638      1.91890      4.89417         0.003802     -0.004351     -0.001284
     -0.79365      3.53459      6.96338        -0.001502     -0.000816     -0.003036
     -0.74029     -1.37621      7.75698        -0.000833     -0.001999      0.001341
     -0.52001     -1.05963     11.93710         0.001554      0.000598      0.001662
     -4.65491      1.50215      9.86903         0.025847     -0.010971      0.013595
      0.78925     -3.48735      7.71491        -0.000577     -0.000237      0.000363
      0.86635      5.53880      6.62607         0.003091     -0.004435     -0.003981
      0.78287      1.10772      3.14524         0.002863      0.002106     -0.005740
      0.85276     -1.86012      9.84103         0.000580      0.000111      0.000760
      0.89771      1.46671      6.61688         0.004421      0.003961      0.000185
      1.53934     -4.92044      9.80687         0.003767      0.002540     -0.000478
      1.91836     -1.08944      7.57472        -0.001139      0.001200      0.000267
      1.97538     -0.55551      4.84774        -0.009766     -0.001027      0.000602
     -2.11093      1.02539     12.22150        -0.003987     -0.002052     -0.000252
     -5.83580     -1.32053      7.22052         0.001824      0.001586     -0.000808
     -1.69887      6.01293      7.14398         0.004204     -0.001272      0.003843
      3.40309      1.22820      3.49271         0.000517     -0.001840      0.009554
      3.72492      0.90508      6.57585         0.002945     -0.001505     -0.003124
      4.57260      3.38652      6.99502         0.001823      0.000187      0.000431
     -4.59708     -1.83108      8.14356         0.001121      0.003605      0.002159
     -1.85042     -0.27083      8.19978         0.003031      0.000605      0.002601
     -1.85146     -0.32698     11.35929         0.001780     -0.001984      0.000184
     -0.65253      5.03471      6.36444         0.002061     -0.000664     -0.000901
     -0.61214      1.98017      6.46349         0.004998     -0.000935     -0.001836
     -0.56885      1.98253      3.35392         0.004681      0.001320     -0.002496
      0.73273     -1.93514      8.23035         0.000019     -0.000099      0.001442
      0.76181     -1.94098     11.44802         0.002178      0.001090      0.001462
      0.92200     -4.98796      8.31277        -0.000585     -0.000180      0.001873
      2.12586      0.27140      3.36323         0.000329     -0.000914      0.003351
      4.96857      1.88366      6.45466         0.003619      0.000991     -0.002241
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26039187 eV

  ML energy  without entropy=     -320.26039187  ML energy(sigma->0) =     -320.26039187

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.71795609 E(eV): -.32026039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      961  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94474   -14.75386   -12.47165     0.68413    -0.52752     0.36170
  in kB     -27.76856   -29.37978   -24.83516     1.36232    -1.05047     0.72025
  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.   -27.768     -29.380     -24.835       1.362      -1.050       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)
 -----------------------------------------------------------------------------------
      2.14719      0.27749      6.56843         0.002717      0.000743     -0.000555
     -4.27847      2.35283      9.20147        -0.016953     -0.018463     -0.023774
      1.23437     -1.84432      4.83820        -0.030822      0.012458     -0.000147
      0.21640     -1.66281      5.20661        -0.007091      0.007934     -0.000714
      1.20823     -2.24412      3.82087        -0.008761      0.002662      0.000036
      1.77041     -2.52472      5.50792        -0.011116      0.000985      0.000598
     -5.04309     -1.76418      9.70606        -0.002238      0.002962      0.000301
     -4.19416     -3.37261      7.79037         0.001601      0.002063      0.002160
     -3.33166     -0.85418      7.88424         0.000214      0.003074      0.002842
     -1.69064      0.08065      9.78913         0.003536      0.000940      0.000893
     -1.71938      1.33221      2.42616         0.002144      0.001215     -0.001062
     -1.66706      1.09530      7.34420         0.004372     -0.001053      0.000125
     -1.07633      1.91884      4.89415         0.003838     -0.004359     -0.001278
     -0.79368      3.53458      6.96334        -0.001479     -0.000826     -0.003024
     -0.74030     -1.37623      7.75700        -0.000829     -0.001990      0.001352
     -0.51999     -1.05962     11.93712         0.001547      0.000591      0.001646
     -4.65456      1.50200      9.86923         0.025677     -0.010830      0.013374
      0.78925     -3.48735      7.71491        -0.000606     -0.000252      0.000365
      0.86639      5.53874      6.62602         0.003076     -0.004409     -0.003964
      0.78291      1.10775      3.14516         0.002858      0.002097     -0.005775
      0.85276     -1.86011      9.84104         0.000595      0.000101      0.000756
      0.89777      1.46676      6.61688         0.004404      0.003923      0.000244
      1.53939     -4.92041      9.80686         0.003742      0.002526     -0.000468
      1.91834     -1.08942      7.57473        -0.001127      0.001156      0.000249
      1.97525     -0.55552      4.84775        -0.009736     -0.000977      0.000600
     -2.11099      1.02536     12.22149        -0.003954     -0.002048     -0.000235
     -5.83578     -1.32051      7.22051         0.001811      0.001564     -0.000798
     -1.69881      6.01291      7.14404         0.004186     -0.001286      0.003832
      3.40310      1.22817      3.49284         0.000524     -0.001849      0.009500
      3.72496      0.90506      6.57581         0.002935     -0.001517     -0.003102
      4.57263      3.38652      6.99502         0.001796      0.000179      0.000429
     -4.59707     -1.83105      8.14358         0.001110      0.003577      0.002158
     -1.85040     -0.27083      8.19980         0.003009      0.000601      0.002598
     -1.85145     -0.32699     11.35929         0.001775     -0.001973      0.000186
     -0.65252      5.03471      6.36443         0.002058     -0.000683     -0.000891
     -0.61210      1.98016      6.46348         0.004995     -0.000961     -0.001809
     -0.56881      1.98254      3.35390         0.004677      0.001304     -0.002503
      0.73273     -1.93514      8.23036         0.000017     -0.000123      0.001436
      0.76183     -1.94097     11.44803         0.002165      0.001067      0.001451
      0.92200     -4.98796      8.31278        -0.000580     -0.000197      0.001875
      2.12587      0.27140      3.36326         0.000327     -0.000904      0.003307
      4.96860      1.88366      6.45464         0.003588      0.000976     -0.002217
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26048047 eV

  ML energy  without entropy=     -320.26048047  ML energy(sigma->0) =     -320.26048047

      MLFF:  cpu time      0.0100: real time      0.0206
     LOOP+:  cpu time      0.0100: real time      0.0206

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.71962173 E(eV): -.32026048E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      962  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94664   -14.75664   -12.47097     0.68141    -0.52692     0.36216
  in kB     -27.77235   -29.38532   -24.83380     1.35690    -1.04927     0.72118
  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.   -27.772     -29.385     -24.834       1.357      -1.049       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)
 -----------------------------------------------------------------------------------
      2.14721      0.27750      6.56843         0.002712      0.000718     -0.000523
     -4.27880      2.35249      9.20103        -0.016691     -0.018305     -0.023580
      1.23381     -1.84410      4.83820        -0.030779      0.012498     -0.000155
      0.21588     -1.66224      5.20656        -0.007077      0.007942     -0.000711
      1.20759     -2.24394      3.82087        -0.008752      0.002677      0.000033
      1.76961     -2.52465      5.50796        -0.011102      0.000993      0.000590
     -5.04312     -1.76414      9.70606        -0.002230      0.002936      0.000305
     -4.19414     -3.37259      7.79040         0.001594      0.002051      0.002147
     -3.33165     -0.85414      7.88428         0.000210      0.003053      0.002841
     -1.69059      0.08066      9.78915         0.003521      0.000944      0.000892
     -1.71935      1.33223      2.42615         0.002124      0.001210     -0.001044
     -1.66700      1.09529      7.34421         0.004338     -0.001061      0.000109
     -1.07628      1.91878      4.89414         0.003873     -0.004367     -0.001272
     -0.79370      3.53457      6.96329        -0.001457     -0.000837     -0.003012
     -0.74031     -1.37626      7.75702        -0.000826     -0.001980      0.001363
     -0.51997     -1.05961     11.93714         0.001541      0.000583      0.001630
     -4.65420      1.50184      9.86942         0.025507     -0.010690      0.013155
      0.78924     -3.48735      7.71492        -0.000635     -0.000266      0.000367
      0.86643      5.53868      6.62596         0.003061     -0.004383     -0.003947
      0.78295      1.10777      3.14509         0.002852      0.002089     -0.005810
      0.85277     -1.86011      9.84105         0.000610      0.000092      0.000751
      0.89783      1.46682      6.61688         0.004387      0.003886      0.000303
      1.53944     -4.92037      9.80686         0.003718      0.002511     -0.000458
      1.91833     -1.08941      7.57473        -0.001115      0.001113      0.000232
      1.97512     -0.55554      4.84775        -0.009705     -0.000926      0.000599
     -2.11105      1.02533     12.22149        -0.003920     -0.002044     -0.000219
     -5.83575     -1.32049      7.22050         0.001798      0.001541     -0.000789
     -1.69875      6.01290      7.14409         0.004167     -0.001299      0.003820
      3.40310      1.22815      3.49297         0.000530     -0.001859      0.009446
      3.72500      0.90504      6.57576         0.002926     -0.001529     -0.003079
      4.57265      3.38653      6.99503         0.001769      0.000171      0.000427
     -4.59706     -1.83102      8.14360         0.001099      0.003550      0.002158
     -1.85037     -0.27083      8.19982         0.002986      0.000598      0.002596
     -1.85143     -0.32701     11.35929         0.001770     -0.001962      0.000188
     -0.65250      5.03470      6.36443         0.002056     -0.000702     -0.000881
     -0.61206      1.98016      6.46346         0.004993     -0.000986     -0.001781
     -0.56878      1.98255      3.35388         0.004673      0.001288     -0.002509
      0.73273     -1.93514      8.23037         0.000014     -0.000146      0.001430
      0.76185     -1.94096     11.44804         0.002153      0.001045      0.001441
      0.92199     -4.98796      8.31279        -0.000575     -0.000214      0.001877
      2.12587      0.27139      3.36328         0.000325     -0.000894      0.003264
      4.96863      1.88367      6.45463         0.003558      0.000961     -0.002193
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26056847 eV

  ML energy  without entropy=     -320.26056847  ML energy(sigma->0) =     -320.26056847

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.72128691 E(eV): -.32026057E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      963  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94852   -14.75938   -12.47028     0.67870    -0.52632     0.36261
  in kB     -27.77609   -29.39078   -24.83242     1.35151    -1.04807     0.72208
  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.   -27.776     -29.391     -24.832       1.351      -1.048       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)
 -----------------------------------------------------------------------------------
      2.14724      0.27750      6.56842         0.002707      0.000694     -0.000492
     -4.27912      2.35215      9.20059        -0.016432     -0.018148     -0.023388
      1.23325     -1.84388      4.83820        -0.030736      0.012537     -0.000163
      0.21537     -1.66166      5.20650        -0.007063      0.007949     -0.000707
      1.20696     -2.24375      3.82088        -0.008742      0.002693      0.000030
      1.76880     -2.52458      5.50801        -0.011088      0.001002      0.000582
     -5.04315     -1.76409      9.70607        -0.002222      0.002910      0.000309
     -4.19412     -3.37256      7.79043         0.001587      0.002038      0.002135
     -3.33165     -0.85410      7.88432         0.000207      0.003031      0.002839
     -1.69054      0.08067      9.78916         0.003505      0.000948      0.000892
     -1.71932      1.33224      2.42613         0.002103      0.001205     -0.001025
     -1.66694      1.09527      7.34421         0.004304     -0.001070      0.000092
     -1.07623      1.91872      4.89412         0.003908     -0.004375     -0.001265
     -0.79372      3.53456      6.96325        -0.001435     -0.000846     -0.003000
     -0.74033     -1.37629      7.75704        -0.000822     -0.001970      0.001374
     -0.51995     -1.05961     11.93717         0.001535      0.000575      0.001614
     -4.65384      1.50169      9.86962         0.025338     -0.010553      0.012938
      0.78923     -3.48736      7.71492        -0.000663     -0.000280      0.000369
      0.86647      5.53862      6.62591         0.003046     -0.004358     -0.003931
      0.78299      1.10780      3.14501         0.002847      0.002081     -0.005844
      0.85278     -1.86011      9.84106         0.000624      0.000083      0.000746
      0.89789      1.46687      6.61688         0.004371      0.003849      0.000362
      1.53949     -4.92034      9.80685         0.003693      0.002496     -0.000448
      1.91831     -1.08939      7.57473        -0.001103      0.001071      0.000215
      1.97498     -0.55556      4.84776        -0.009675     -0.000876      0.000597
     -2.11110      1.02531     12.22149        -0.003887     -0.002040     -0.000202
     -5.83573     -1.32046      7.22049         0.001785      0.001519     -0.000780
     -1.69869      6.01288      7.14414         0.004149     -0.001311      0.003808
      3.40311      1.22812      3.49310         0.000537     -0.001868      0.009392
      3.72504      0.90502      6.57572         0.002916     -0.001541     -0.003056
      4.57268      3.38653      6.99504         0.001742      0.000163      0.000425
     -4.59706     -1.83100      8.14361         0.001088      0.003522      0.002157
     -1.85035     -0.27082      8.19984         0.002964      0.000594      0.002593
     -1.85142     -0.32702     11.35930         0.001765     -0.001950      0.000190
     -0.65248      5.03470      6.36442         0.002054     -0.000720     -0.000871
     -0.61202      1.98015      6.46345         0.004990     -0.001011     -0.001754
     -0.56874      1.98256      3.35386         0.004669      0.001273     -0.002515
      0.73273     -1.93514      8.23038         0.000011     -0.000170      0.001424
      0.76186     -1.94096     11.44805         0.002141      0.001022      0.001430
      0.92199     -4.98796      8.31281        -0.000569     -0.000230      0.001878
      2.12587      0.27138      3.36331         0.000324     -0.000884      0.003220
      4.96866      1.88368      6.45461         0.003528      0.000946     -0.002169
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26065587 eV

  ML energy  without entropy=     -320.26065587  ML energy(sigma->0) =     -320.26065587

      MLFF:  cpu time      0.0112: real time      0.0118
     LOOP+:  cpu time      0.0112: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.72295164 E(eV): -.32026066E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      964  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95037   -14.76208   -12.46958     0.67600    -0.52572     0.36306
  in kB     -27.77978   -29.39616   -24.83103     1.34615    -1.04687     0.72298
  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.   -27.780     -29.396     -24.831       1.346      -1.047       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)
 -----------------------------------------------------------------------------------
      2.14726      0.27751      6.56841         0.002702      0.000670     -0.000461
     -4.27944      2.35180      9.20015        -0.016176     -0.017993     -0.023198
      1.23270     -1.84366      4.83820        -0.030694      0.012577     -0.000171
      0.21485     -1.66109      5.20645        -0.007049      0.007956     -0.000705
      1.20632     -2.24356      3.82088        -0.008733      0.002708      0.000027
      1.76799     -2.52451      5.50805        -0.011074      0.001010      0.000574
     -5.04318     -1.76405      9.70607        -0.002214      0.002884      0.000313
     -4.19410     -3.37253      7.79046         0.001581      0.002026      0.002123
     -3.33165     -0.85406      7.88436         0.000203      0.003010      0.002838
     -1.69050      0.08068      9.78917         0.003490      0.000953      0.000891
     -1.71929      1.33226      2.42612         0.002083      0.001200     -0.001007
     -1.66688      1.09526      7.34421         0.004270     -0.001078      0.000076
     -1.07618      1.91866      4.89410         0.003943     -0.004382     -0.001259
     -0.79374      3.53455      6.96321        -0.001413     -0.000856     -0.002988
     -0.74034     -1.37632      7.75706        -0.000819     -0.001960      0.001385
     -0.51992     -1.05960     11.93719         0.001529      0.000568      0.001598
     -4.65349      1.50153      9.86981         0.025170     -0.010417      0.012724
      0.78923     -3.48736      7.71493        -0.000691     -0.000295      0.000371
      0.86652      5.53856      6.62585         0.003031     -0.004332     -0.003914
      0.78303      1.10783      3.14493         0.002841      0.002073     -0.005878
      0.85278     -1.86011      9.84107         0.000639      0.000073      0.000742
      0.89795      1.46693      6.61688         0.004354      0.003812      0.000421
      1.53954     -4.92030      9.80684         0.003669      0.002481     -0.000438
      1.91830     -1.08937      7.57474        -0.001092      0.001028      0.000198
      1.97485     -0.55557      4.84777        -0.009644     -0.000826      0.000595
     -2.11116      1.02528     12.22148        -0.003854     -0.002036     -0.000186
     -5.83570     -1.32044      7.22048         0.001773      0.001497     -0.000771
     -1.69864      6.01286      7.14419         0.004130     -0.001324      0.003797
      3.40312      1.22810      3.49323         0.000543     -0.001876      0.009339
      3.72508      0.90500      6.57568         0.002907     -0.001553     -0.003033
      4.57270      3.38653      6.99504         0.001715      0.000155      0.000423
     -4.59705     -1.83097      8.14363         0.001077      0.003495      0.002156
     -1.85033     -0.27082      8.19986         0.002942      0.000591      0.002590
     -1.85140     -0.32704     11.35930         0.001760     -0.001940      0.000191
     -0.65247      5.03469      6.36441         0.002052     -0.000739     -0.000861
     -0.61198      1.98014      6.46343         0.004987     -0.001037     -0.001727
     -0.56870      1.98257      3.35385         0.004665      0.001257     -0.002522
      0.73273     -1.93514      8.23039         0.000008     -0.000193      0.001418
      0.76188     -1.94095     11.44807         0.002129      0.001000      0.001419
      0.92199     -4.98796      8.31282        -0.000563     -0.000246      0.001879
      2.12587      0.27138      3.36334         0.000323     -0.000874      0.003177
      4.96869      1.88369      6.45459         0.003498      0.000930     -0.002146
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26074268 eV

  ML energy  without entropy=     -320.26074268  ML energy(sigma->0) =     -320.26074268

      MLFF:  cpu time      0.0100: real time      0.0166
     LOOP+:  cpu time      0.0100: real time      0.0166

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.72461592 E(eV): -.32026074E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      965  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95220   -14.76475   -12.46888     0.67332    -0.52512     0.36350
  in kB     -27.78341   -29.40146   -24.82963     1.34081    -1.04568     0.72386
  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.   -27.783     -29.401     -24.830       1.341      -1.046       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)
 -----------------------------------------------------------------------------------
      2.14728      0.27752      6.56841         0.002698      0.000646     -0.000429
     -4.27976      2.35147      9.19971        -0.015922     -0.017839     -0.023010
      1.23214     -1.84343      4.83819        -0.030651      0.012617     -0.000179
      0.21434     -1.66052      5.20640        -0.007036      0.007963     -0.000702
      1.20568     -2.24337      3.82088        -0.008723      0.002723      0.000024
      1.76719     -2.52444      5.50810        -0.011060      0.001019      0.000566
     -5.04322     -1.76401      9.70607        -0.002206      0.002859      0.000317
     -4.19408     -3.37250      7.79049         0.001574      0.002013      0.002111
     -3.33164     -0.85401      7.88439         0.000199      0.002989      0.002837
     -1.69045      0.08070      9.78918         0.003475      0.000957      0.000890
     -1.71926      1.33228      2.42610         0.002063      0.001195     -0.000989
     -1.66682      1.09524      7.34421         0.004237     -0.001085      0.000059
     -1.07613      1.91861      4.89408         0.003978     -0.004390     -0.001252
     -0.79376      3.53454      6.96317        -0.001391     -0.000865     -0.002975
     -0.74035     -1.37634      7.75707        -0.000815     -0.001951      0.001396
     -0.51990     -1.05959     11.93721         0.001522      0.000560      0.001582
     -4.65314      1.50138      9.86999         0.025002     -0.010283      0.012512
      0.78922     -3.48736      7.71493        -0.000717     -0.000309      0.000373
      0.86656      5.53850      6.62580         0.003016     -0.004307     -0.003897
      0.78306      1.10786      3.14486         0.002836      0.002065     -0.005911
      0.85279     -1.86011      9.84108         0.000653      0.000064      0.000737
      0.89801      1.46698      6.61688         0.004338      0.003776      0.000479
      1.53960     -4.92027      9.80684         0.003645      0.002466     -0.000428
      1.91828     -1.08935      7.57474        -0.001080      0.000986      0.000181
      1.97472     -0.55559      4.84778        -0.009613     -0.000777      0.000593
     -2.11121      1.02525     12.22148        -0.003821     -0.002031     -0.000170
     -5.83568     -1.32042      7.22047         0.001760      0.001475     -0.000762
     -1.69858      6.01284      7.14425         0.004112     -0.001336      0.003785
      3.40312      1.22807      3.49336         0.000550     -0.001885      0.009285
      3.72512      0.90498      6.57564         0.002898     -0.001565     -0.003010
      4.57273      3.38653      6.99505         0.001689      0.000147      0.000421
     -4.59704     -1.83094      8.14365         0.001066      0.003468      0.002155
     -1.85030     -0.27081      8.19988         0.002920      0.000587      0.002587
     -1.85139     -0.32705     11.35930         0.001756     -0.001929      0.000193
     -0.65245      5.03469      6.36440         0.002050     -0.000757     -0.000851
     -0.61194      1.98014      6.46342         0.004984     -0.001062     -0.001700
     -0.56867      1.98258      3.35383         0.004661      0.001242     -0.002527
      0.73273     -1.93514      8.23040         0.000006     -0.000216      0.001412
      0.76190     -1.94094     11.44808         0.002117      0.000977      0.001408
      0.92198     -4.98797      8.31284        -0.000558     -0.000262      0.001880
      2.12588      0.27137      3.36336         0.000321     -0.000863      0.003134
      4.96872      1.88370      6.45457         0.003469      0.000915     -0.002122
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26082892 eV

  ML energy  without entropy=     -320.26082892  ML energy(sigma->0) =     -320.26082892

      MLFF:  cpu time      0.0101: real time      0.0145
     LOOP+:  cpu time      0.0101: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.72627977 E(eV): -.32026083E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      966  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95399   -14.76737   -12.46817     0.67066    -0.52452     0.36394
  in kB     -27.78699   -29.40669   -24.82822     1.33550    -1.04450     0.72472
  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.   -27.787     -29.407     -24.828       1.335      -1.044       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)
 -----------------------------------------------------------------------------------
      2.14730      0.27752      6.56841         0.002693      0.000622     -0.000398
     -4.28007      2.35113      9.19928        -0.015671     -0.017685     -0.022824
      1.23158     -1.84320      4.83819        -0.030609      0.012656     -0.000188
      0.21382     -1.65994      5.20635        -0.007022      0.007971     -0.000699
      1.20505     -2.24317      3.82089        -0.008713      0.002738      0.000021
      1.76638     -2.52437      5.50814        -0.011047      0.001028      0.000558
     -5.04325     -1.76397      9.70608        -0.002198      0.002833      0.000321
     -4.19405     -3.37247      7.79052         0.001567      0.002001      0.002099
     -3.33164     -0.85397      7.88443         0.000195      0.002968      0.002835
     -1.69040      0.08071      9.78920         0.003459      0.000962      0.000889
     -1.71923      1.33229      2.42609         0.002043      0.001190     -0.000970
     -1.66676      1.09523      7.34422         0.004203     -0.001093      0.000043
     -1.07608      1.91855      4.89407         0.004013     -0.004397     -0.001245
     -0.79378      3.53453      6.96313        -0.001370     -0.000874     -0.002963
     -0.74036     -1.37637      7.75709        -0.000811     -0.001941      0.001406
     -0.51988     -1.05958     11.93723         0.001516      0.000552      0.001566
     -4.65278      1.50124      9.87018         0.024836     -0.010151      0.012302
      0.78921     -3.48737      7.71494        -0.000744     -0.000322      0.000375
      0.86660      5.53844      6.62575         0.003001     -0.004281     -0.003881
      0.78310      1.10789      3.14478         0.002831      0.002057     -0.005944
      0.85280     -1.86011      9.84109         0.000667      0.000055      0.000733
      0.89807      1.46703      6.61689         0.004321      0.003739      0.000538
      1.53965     -4.92023      9.80683         0.003621      0.002451     -0.000418
      1.91826     -1.08934      7.57475        -0.001068      0.000945      0.000164
      1.97458     -0.55560      4.84779        -0.009582     -0.000727      0.000591
     -2.11126      1.02522     12.22148        -0.003788     -0.002027     -0.000155
     -5.83565     -1.32040      7.22045         0.001748      0.001454     -0.000753
     -1.69852      6.01283      7.14430         0.004094     -0.001348      0.003773
      3.40313      1.22805      3.49349         0.000556     -0.001892      0.009231
      3.72516      0.90496      6.57559         0.002889     -0.001576     -0.002988
      4.57275      3.38654      6.99505         0.001662      0.000139      0.000420
     -4.59703     -1.83091      8.14366         0.001055      0.003440      0.002154
     -1.85028     -0.27081      8.19990         0.002898      0.000583      0.002585
     -1.85138     -0.32707     11.35930         0.001751     -0.001918      0.000194
     -0.65244      5.03468      6.36440         0.002048     -0.000775     -0.000841
     -0.61190      1.98013      6.46340         0.004981     -0.001086     -0.001672
     -0.56863      1.98259      3.35381         0.004658      0.001226     -0.002533
      0.73273     -1.93514      8.23041         0.000003     -0.000238      0.001406
      0.76192     -1.94093     11.44809         0.002105      0.000954      0.001397
      0.92198     -4.98797      8.31285        -0.000551     -0.000277      0.001881
      2.12588      0.27136      3.36339         0.000321     -0.000852      0.003091
      4.96874      1.88370      6.45455         0.003440      0.000900     -0.002099
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26091458 eV

  ML energy  without entropy=     -320.26091458  ML energy(sigma->0) =     -320.26091458

      MLFF:  cpu time      0.0108: real time      0.0129
     LOOP+:  cpu time      0.0108: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.72794318 E(eV): -.32026091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      967  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95576   -14.76996   -12.46745     0.66800    -0.52393     0.36437
  in kB     -27.79051   -29.41183   -24.82679     1.33021    -1.04332     0.72558
  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.   -27.790     -29.412     -24.827       1.330      -1.043       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)
 -----------------------------------------------------------------------------------
      2.14732      0.27753      6.56840         0.002689      0.000599     -0.000367
     -4.28037      2.35079      9.19885        -0.015422     -0.017534     -0.022639
      1.23101     -1.84298      4.83819        -0.030567      0.012695     -0.000196
      0.21330     -1.65936      5.20629        -0.007009      0.007978     -0.000697
      1.20441     -2.24298      3.82089        -0.008703      0.002753      0.000017
      1.76557     -2.52430      5.50818        -0.011033      0.001036      0.000550
     -5.04328     -1.76393      9.70608        -0.002190      0.002807      0.000324
     -4.19403     -3.37244      7.79055         0.001560      0.001989      0.002087
     -3.33164     -0.85393      7.88447         0.000192      0.002947      0.002834
     -1.69035      0.08072      9.78921         0.003444      0.000966      0.000888
     -1.71920      1.33231      2.42607         0.002024      0.001185     -0.000952
     -1.66670      1.09521      7.34422         0.004169     -0.001101      0.000027
     -1.07602      1.91849      4.89405         0.004047     -0.004405     -0.001239
     -0.79380      3.53452      6.96309        -0.001348     -0.000883     -0.002951
     -0.74037     -1.37640      7.75711        -0.000808     -0.001931      0.001416
     -0.51986     -1.05957     11.93726         0.001510      0.000544      0.001551
     -4.65243      1.50109      9.87036         0.024670     -0.010021      0.012094
      0.78920     -3.48737      7.71494        -0.000770     -0.000336      0.000377
      0.86664      5.53838      6.62569         0.002986     -0.004256     -0.003864
      0.78314      1.10792      3.14470         0.002825      0.002049     -0.005977
      0.85281     -1.86010      9.84110         0.000681      0.000045      0.000728
      0.89813      1.46709      6.61689         0.004305      0.003703      0.000596
      1.53970     -4.92020      9.80682         0.003597      0.002436     -0.000408
      1.91825     -1.08932      7.57475        -0.001056      0.000904      0.000148
      1.97445     -0.55561      4.84779        -0.009552     -0.000678      0.000589
     -2.11132      1.02519     12.22147        -0.003755     -0.002023     -0.000139
     -5.83563     -1.32038      7.22044         0.001735      0.001432     -0.000745
     -1.69846      6.01281      7.14435         0.004076     -0.001360      0.003762
      3.40314      1.22802      3.49362         0.000563     -0.001900      0.009178
      3.72520      0.90493      6.57555         0.002880     -0.001588     -0.002965
      4.57278      3.38654      6.99506         0.001636      0.000131      0.000418
     -4.59702     -1.83088      8.14368         0.001044      0.003413      0.002153
     -1.85026     -0.27080      8.19992         0.002876      0.000580      0.002582
     -1.85136     -0.32708     11.35930         0.001747     -0.001907      0.000196
     -0.65242      5.03468      6.36439         0.002045     -0.000793     -0.000832
     -0.61187      1.98012      6.46339         0.004978     -0.001111     -0.001645
     -0.56859      1.98260      3.35379         0.004654      0.001211     -0.002539
      0.73273     -1.93514      8.23042         0.000001     -0.000261      0.001400
      0.76193     -1.94092     11.44810         0.002093      0.000932      0.001386
      0.92197     -4.98797      8.31287        -0.000545     -0.000293      0.001881
      2.12588      0.27135      3.36341         0.000320     -0.000841      0.003048
      4.96877      1.88371      6.45454         0.003411      0.000885     -0.002075
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26099968 eV

  ML energy  without entropy=     -320.26099968  ML energy(sigma->0) =     -320.26099968

      MLFF:  cpu time      0.0114: real time      0.0118
     LOOP+:  cpu time      0.0114: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.72960617 E(eV): -.32026100E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      968  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95746   -14.77250   -12.46672     0.66535    -0.52335     0.36481
  in kB     -27.79389   -29.41690   -24.82533     1.32493    -1.04216     0.72646
  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.   -27.794     -29.417     -24.825       1.325      -1.042       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)
 -----------------------------------------------------------------------------------
      2.14735      0.27753      6.56840         0.002677      0.000578     -0.000340
     -4.28068      2.35046      9.19842        -0.015177     -0.017383     -0.022456
      1.23045     -1.84275      4.83819        -0.030517      0.012732     -0.000202
      0.21279     -1.65878      5.20624        -0.006996      0.007985     -0.000695
      1.20377     -2.24278      3.82089        -0.008693      0.002768      0.000014
      1.76475     -2.52422      5.50823        -0.011020      0.001045      0.000543
     -5.04331     -1.76389      9.70609        -0.002183      0.002782      0.000328
     -4.19401     -3.37242      7.79058         0.001553      0.001976      0.002075
     -3.33164     -0.85389      7.88451         0.000188      0.002926      0.002833
     -1.69030      0.08073      9.78922         0.003429      0.000970      0.000887
     -1.71917      1.33233      2.42606         0.002005      0.001179     -0.000934
     -1.66664      1.09520      7.34422         0.004135     -0.001108      0.000011
     -1.07597      1.91843      4.89403         0.004082     -0.004412     -0.001232
     -0.79382      3.53450      6.96305        -0.001327     -0.000891     -0.002939
     -0.74038     -1.37642      7.75713        -0.000805     -0.001922      0.001427
     -0.51984     -1.05956     11.93728         0.001504      0.000536      0.001535
     -4.65209      1.50094      9.87054         0.024505     -0.009893      0.011889
      0.78919     -3.48737      7.71495        -0.000795     -0.000349      0.000378
      0.86668      5.53832      6.62564         0.002971     -0.004230     -0.003848
      0.78318      1.10795      3.14462         0.002820      0.002041     -0.006009
      0.85282     -1.86010      9.84111         0.000695      0.000035      0.000724
      0.89819      1.46714      6.61690         0.004289      0.003667      0.000655
      1.53975     -4.92016      9.80682         0.003574      0.002421     -0.000398
      1.91823     -1.08931      7.57475        -0.001045      0.000863      0.000131
      1.97432     -0.55563      4.84780        -0.009521     -0.000629      0.000586
     -2.11137      1.02517     12.22147        -0.003722     -0.002019     -0.000124
     -5.83560     -1.32036      7.22043         0.001723      0.001410     -0.000736
     -1.69841      6.01279      7.14440         0.004059     -0.001371      0.003750
      3.40315      1.22800      3.49375         0.000569     -0.001907      0.009124
      3.72524      0.90491      6.57551         0.002871     -0.001600     -0.002942
      4.57280      3.38654      6.99507         0.001611      0.000123      0.000416
     -4.59701     -1.83086      8.14370         0.001033      0.003387      0.002152
     -1.85023     -0.27080      8.19994         0.002854      0.000576      0.002579
     -1.85135     -0.32710     11.35930         0.001742     -0.001896      0.000197
     -0.65240      5.03467      6.36438         0.002043     -0.000810     -0.000822
     -0.61183      1.98011      6.46338         0.004975     -0.001135     -0.001617
     -0.56856      1.98261      3.35377         0.004651      0.001195     -0.002544
      0.73273     -1.93514      8.23043        -0.000002     -0.000283      0.001394
      0.76195     -1.94091     11.44811         0.002081      0.000909      0.001376
      0.92197     -4.98797      8.31288        -0.000538     -0.000308      0.001882
      2.12588      0.27135      3.36344         0.000320     -0.000830      0.003005
      4.96880      1.88372      6.45452         0.003382      0.000870     -0.002052
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26108423 eV

  ML energy  without entropy=     -320.26108423  ML energy(sigma->0) =     -320.26108423

      MLFF:  cpu time      0.0101: real time      0.0164
     LOOP+:  cpu time      0.0101: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.73126874 E(eV): -.32026108E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      969  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95918   -14.77500   -12.46599     0.66272    -0.52276     0.36523
  in kB     -27.79731   -29.42189   -24.82388     1.31970    -1.04100     0.72729
  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.   -27.797     -29.422     -24.824       1.320      -1.041       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)
 -----------------------------------------------------------------------------------
      2.14737      0.27754      6.56839         0.002673      0.000556     -0.000309
     -4.28097      2.35013      9.19799        -0.014933     -0.017233     -0.022275
      1.22989     -1.84252      4.83818        -0.030476      0.012772     -0.000211
      0.21227     -1.65820      5.20619        -0.006982      0.007993     -0.000693
      1.20313     -2.24259      3.82089        -0.008683      0.002782      0.000011
      1.76394     -2.52415      5.50827        -0.011007      0.001053      0.000535
     -5.04334     -1.76385      9.70609        -0.002175      0.002757      0.000332
     -4.19399     -3.37239      7.79061         0.001547      0.001964      0.002064
     -3.33163     -0.85385      7.88455         0.000184      0.002906      0.002831
     -1.69025      0.08075      9.78923         0.003414      0.000975      0.000885
     -1.71914      1.33234      2.42604         0.001986      0.001174     -0.000916
     -1.66658      1.09519      7.34422         0.004102     -0.001116     -0.000005
     -1.07592      1.91837      4.89401         0.004116     -0.004419     -0.001225
     -0.79384      3.53449      6.96301        -0.001306     -0.000900     -0.002927
     -0.74039     -1.37645      7.75715        -0.000801     -0.001913      0.001437
     -0.51982     -1.05956     11.93730         0.001498      0.000528      0.001519
     -4.65174      1.50080      9.87071         0.024341     -0.009766      0.011686
      0.78919     -3.48738      7.71495        -0.000820     -0.000363      0.000380
      0.86673      5.53826      6.62558         0.002957     -0.004205     -0.003832
      0.78322      1.10797      3.14454         0.002815      0.002034     -0.006041
      0.85283     -1.86010      9.84112         0.000708      0.000026      0.000719
      0.89825      1.46719      6.61690         0.004272      0.003631      0.000713
      1.53980     -4.92013      9.80681         0.003551      0.002406     -0.000388
      1.91822     -1.08929      7.57476        -0.001033      0.000823      0.000115
      1.97418     -0.55564      4.84781        -0.009490     -0.000581      0.000584
     -2.11142      1.02514     12.22147        -0.003689     -0.002015     -0.000109
     -5.83558     -1.32034      7.22042         0.001711      0.001389     -0.000727
     -1.69835      6.01277      7.14446         0.004041     -0.001383      0.003738
      3.40315      1.22797      3.49388         0.000576     -0.001914      0.009070
      3.72528      0.90489      6.57547         0.002862     -0.001611     -0.002919
      4.57282      3.38654      6.99507         0.001585      0.000115      0.000414
     -4.59700     -1.83083      8.14372         0.001022      0.003360      0.002151
     -1.85021     -0.27079      8.19996         0.002832      0.000573      0.002576
     -1.85133     -0.32712     11.35930         0.001738     -0.001886      0.000198
     -0.65239      5.03467      6.36438         0.002041     -0.000827     -0.000813
     -0.61179      1.98011      6.46336         0.004971     -0.001159     -0.001590
     -0.56852      1.98262      3.35375         0.004647      0.001180     -0.002549
      0.73273     -1.93514      8.23045        -0.000004     -0.000305      0.001388
      0.76197     -1.94091     11.44812         0.002069      0.000887      0.001365
      0.92196     -4.98797      8.31290        -0.000531     -0.000322      0.001882
      2.12589      0.27134      3.36347         0.000320     -0.000819      0.002962
      4.96883      1.88373      6.45450         0.003354      0.000854     -0.002029
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26116823 eV

  ML energy  without entropy=     -320.26116823  ML energy(sigma->0) =     -320.26116823

      MLFF:  cpu time      0.0101: real time      0.0156
     LOOP+:  cpu time      0.0101: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.73293090 E(eV): -.32026117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      970  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96087   -14.77747   -12.46526     0.66011    -0.52218     0.36564
  in kB     -27.80067   -29.42680   -24.82242     1.31450    -1.03984     0.72810
  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.   -27.800     -29.427     -24.822       1.314      -1.040       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)
 -----------------------------------------------------------------------------------
      2.14739      0.27754      6.56839         0.002669      0.000533     -0.000278
     -4.28127      2.34980      9.19757        -0.014693     -0.017085     -0.022096
      1.22933     -1.84229      4.83818        -0.030436      0.012811     -0.000221
      0.21175     -1.65761      5.20614        -0.006968      0.008000     -0.000691
      1.20249     -2.24239      3.82089        -0.008673      0.002797      0.000008
      1.76313     -2.52407      5.50831        -0.010993      0.001061      0.000528
     -5.04337     -1.76381      9.70609        -0.002168      0.002732      0.000336
     -4.19397     -3.37236      7.79064         0.001540      0.001952      0.002052
     -3.33163     -0.85381      7.88459         0.000180      0.002885      0.002830
     -1.69021      0.08076      9.78924         0.003398      0.000979      0.000884
     -1.71911      1.33236      2.42603         0.001967      0.001169     -0.000898
     -1.66652      1.09517      7.34422         0.004068     -0.001123     -0.000020
     -1.07586      1.91831      4.89400         0.004150     -0.004426     -0.001218
     -0.79386      3.53448      6.96296        -0.001285     -0.000909     -0.002914
     -0.74041     -1.37648      7.75717        -0.000798     -0.001903      0.001447
     -0.51980     -1.05955     11.93732         0.001492      0.000520      0.001504
     -4.65139      1.50065      9.87089         0.024178     -0.009641      0.011486
      0.78918     -3.48738      7.71496        -0.000844     -0.000376      0.000381
      0.86677      5.53820      6.62553         0.002942     -0.004180     -0.003816
      0.78326      1.10800      3.14446         0.002810      0.002026     -0.006072
      0.85283     -1.86010      9.84113         0.000722      0.000016      0.000714
      0.89831      1.46725      6.61691         0.004255      0.003596      0.000771
      1.53985     -4.92009      9.80680         0.003527      0.002391     -0.000378
      1.91820     -1.08928      7.57476        -0.001022      0.000783      0.000099
      1.97405     -0.55565      4.84782        -0.009459     -0.000532      0.000582
     -2.11148      1.02511     12.22146        -0.003656     -0.002010     -0.000093
     -5.83555     -1.32031      7.22041         0.001698      0.001368     -0.000719
     -1.69829      6.01276      7.14451         0.004024     -0.001394      0.003726
      3.40316      1.22795      3.49401         0.000583     -0.001920      0.009017
      3.72532      0.90487      6.57543         0.002853     -0.001623     -0.002897
      4.57285      3.38655      6.99508         0.001560      0.000107      0.000412
     -4.59700     -1.83080      8.14373         0.001011      0.003333      0.002150
     -1.85019     -0.27079      8.19999         0.002810      0.000569      0.002573
     -1.85132     -0.32713     11.35931         0.001734     -0.001876      0.000200
     -0.65237      5.03466      6.36437         0.002039     -0.000844     -0.000803
     -0.61175      1.98010      6.46335         0.004968     -0.001182     -0.001562
     -0.56848      1.98263      3.35373         0.004644      0.001165     -0.002554
      0.73273     -1.93514      8.23046        -0.000006     -0.000326      0.001382
      0.76198     -1.94090     11.44813         0.002058      0.000864      0.001354
      0.92196     -4.98797      8.31291        -0.000524     -0.000337      0.001882
      2.12589      0.27133      3.36349         0.000320     -0.000808      0.002920
      4.96885      1.88373      6.45449         0.003325      0.000839     -0.002006
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26125170 eV

  ML energy  without entropy=     -320.26125170  ML energy(sigma->0) =     -320.26125170

      MLFF:  cpu time      0.0111: real time      0.0121
     LOOP+:  cpu time      0.0111: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.73459265 E(eV): -.32026125E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      971  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96253   -14.77990   -12.46452     0.65751    -0.52160     0.36604
  in kB     -27.80398   -29.43163   -24.82095     1.30932    -1.03868     0.72890
  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.   -27.804     -29.432     -24.821       1.309      -1.039       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)
 -----------------------------------------------------------------------------------
      2.14741      0.27755      6.56839         0.002665      0.000511     -0.000248
     -4.28156      2.34947      9.19715        -0.014455     -0.016938     -0.021919
      1.22876     -1.84206      4.83818        -0.030396      0.012850     -0.000231
      0.21123     -1.65703      5.20609        -0.006955      0.008007     -0.000690
      1.20185     -2.24219      3.82090        -0.008663      0.002811      0.000005
      1.76232     -2.52400      5.50835        -0.010980      0.001070      0.000521
     -5.04340     -1.76377      9.70610        -0.002160      0.002706      0.000339
     -4.19395     -3.37233      7.79067         0.001533      0.001940      0.002041
     -3.33163     -0.85376      7.88463         0.000176      0.002865      0.002828
     -1.69016      0.08077      9.78926         0.003383      0.000983      0.000883
     -1.71908      1.33238      2.42602         0.001948      0.001164     -0.000880
     -1.66646      1.09516      7.34422         0.004035     -0.001130     -0.000036
     -1.07581      1.91825      4.89398         0.004184     -0.004433     -0.001211
     -0.79388      3.53447      6.96292        -0.001264     -0.000917     -0.002902
     -0.74042     -1.37651      7.75719        -0.000794     -0.001894      0.001457
     -0.51978     -1.05954     11.93734         0.001486      0.000512      0.001488
     -4.65105      1.50051      9.87106         0.024016     -0.009518      0.011287
      0.78917     -3.48739      7.71496        -0.000867     -0.000388      0.000383
      0.86681      5.53814      6.62548         0.002928     -0.004155     -0.003800
      0.78330      1.10803      3.14438         0.002805      0.002018     -0.006104
      0.85284     -1.86010      9.84114         0.000735      0.000006      0.000710
      0.89837      1.46730      6.61691         0.004239      0.003561      0.000829
      1.53990     -4.92006      9.80680         0.003504      0.002375     -0.000369
      1.91819     -1.08927      7.57476        -0.001010      0.000744      0.000083
      1.97392     -0.55566      4.84783        -0.009427     -0.000484      0.000580
     -2.11153      1.02508     12.22146        -0.003623     -0.002006     -0.000079
     -5.83553     -1.32029      7.22040         0.001686      0.001347     -0.000711
     -1.69824      6.01274      7.14456         0.004006     -0.001404      0.003714
      3.40317      1.22792      3.49414         0.000589     -0.001927      0.008963
      3.72536      0.90485      6.57538         0.002844     -0.001634     -0.002874
      4.57287      3.38655      6.99508         0.001535      0.000099      0.000411
     -4.59699     -1.83077      8.14375         0.001000      0.003307      0.002149
     -1.85016     -0.27078      8.20001         0.002788      0.000565      0.002570
     -1.85131     -0.32715     11.35931         0.001730     -0.001865      0.000201
     -0.65236      5.03465      6.36436         0.002036     -0.000861     -0.000794
     -0.61171      1.98009      6.46334         0.004964     -0.001205     -0.001534
     -0.56845      1.98264      3.35371         0.004640      0.001150     -0.002559
      0.73273     -1.93514      8.23047        -0.000008     -0.000348      0.001376
      0.76200     -1.94089     11.44814         0.002046      0.000842      0.001344
      0.92195     -4.98798      8.31292        -0.000516     -0.000351      0.001882
      2.12589      0.27133      3.36351         0.000320     -0.000796      0.002877
      4.96888      1.88374      6.45447         0.003297      0.000823     -0.001983
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26133464 eV

  ML energy  without entropy=     -320.26133464  ML energy(sigma->0) =     -320.26133464

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.73625399 E(eV): -.32026133E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      972  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96416   -14.78229   -12.46377     0.65493    -0.52103     0.36643
  in kB     -27.80724   -29.43639   -24.81946     1.30417    -1.03753     0.72969
  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.   -27.807     -29.436     -24.819       1.304      -1.038       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)
 -----------------------------------------------------------------------------------
      2.14743      0.27755      6.56838         0.002661      0.000489     -0.000218
     -4.28185      2.34915      9.19673        -0.014219     -0.016792     -0.021743
      1.22820     -1.84182      4.83817        -0.030354      0.012889     -0.000240
      0.21072     -1.65644      5.20603        -0.006942      0.008014     -0.000688
      1.20120     -2.24198      3.82090        -0.008652      0.002825      0.000002
      1.76150     -2.52392      5.50839        -0.010968      0.001078      0.000514
     -5.04343     -1.76373      9.70610        -0.002153      0.002681      0.000343
     -4.19392     -3.37230      7.79070         0.001526      0.001928      0.002029
     -3.33163     -0.85372      7.88467         0.000173      0.002844      0.002827
     -1.69011      0.08079      9.78927         0.003368      0.000988      0.000882
     -1.71905      1.33239      2.42600         0.001929      0.001159     -0.000862
     -1.66640      1.09514      7.34422         0.004001     -0.001137     -0.000051
     -1.07575      1.91818      4.89396         0.004217     -0.004440     -0.001204
     -0.79390      3.53446      6.96288        -0.001244     -0.000926     -0.002890
     -0.74043     -1.37653      7.75721        -0.000791     -0.001885      0.001467
     -0.51976     -1.05953     11.93737         0.001480      0.000504      0.001473
     -4.65071      1.50037      9.87123         0.023855     -0.009397      0.011091
      0.78916     -3.48739      7.71497        -0.000890     -0.000401      0.000384
      0.86685      5.53808      6.62542         0.002914     -0.004130     -0.003785
      0.78334      1.10806      3.14429         0.002800      0.002010     -0.006134
      0.85285     -1.86010      9.84115         0.000748     -0.000004      0.000705
      0.89843      1.46735      6.61692         0.004222      0.003526      0.000887
      1.53995     -4.92003      9.80679         0.003482      0.002360     -0.000359
      1.91817     -1.08925      7.57476        -0.000999      0.000705      0.000068
      1.97379     -0.55567      4.84784        -0.009396     -0.000437      0.000578
     -2.11158      1.02505     12.22146        -0.003591     -0.002002     -0.000064
     -5.83550     -1.32027      7.22039         0.001674      0.001326     -0.000702
     -1.69818      6.01272      7.14461         0.003989     -0.001415      0.003702
      3.40318      1.22790      3.49426         0.000596     -0.001932      0.008910
      3.72540      0.90483      6.57534         0.002835     -0.001645     -0.002852
      4.57289      3.38655      6.99509         0.001510      0.000090      0.000409
     -4.59698     -1.83075      8.14377         0.000989      0.003280      0.002148
     -1.85014     -0.27078      8.20003         0.002766      0.000562      0.002567
     -1.85129     -0.32716     11.35931         0.001726     -0.001855      0.000202
     -0.65234      5.03465      6.36436         0.002034     -0.000877     -0.000785
     -0.61167      1.98008      6.46332         0.004961     -0.001228     -0.001507
     -0.56841      1.98265      3.35369         0.004637      0.001135     -0.002563
      0.73273     -1.93515      8.23048        -0.000010     -0.000369      0.001370
      0.76202     -1.94088     11.44815         0.002034      0.000819      0.001333
      0.92195     -4.98798      8.31294        -0.000509     -0.000365      0.001882
      2.12590      0.27132      3.36354         0.000321     -0.000784      0.002835
      4.96891      1.88375      6.45445         0.003270      0.000808     -0.001960
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26141705 eV

  ML energy  without entropy=     -320.26141705  ML energy(sigma->0) =     -320.26141705

      MLFF:  cpu time      0.0101: real time      0.0162
     LOOP+:  cpu time      0.0101: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.73791494 E(eV): -.32026142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      973  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96577   -14.78464   -12.46302     0.65235    -0.52045     0.36682
  in kB     -27.81043   -29.44107   -24.81796     1.29905    -1.03639     0.73046
  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.   -27.810     -29.441     -24.818       1.299      -1.036       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)
 -----------------------------------------------------------------------------------
      2.14746      0.27756      6.56838         0.002657      0.000468     -0.000188
     -4.28213      2.34883      9.19631        -0.013987     -0.016648     -0.021569
      1.22764     -1.84159      4.83817        -0.030312      0.012927     -0.000249
      0.21020     -1.65585      5.20598        -0.006929      0.008021     -0.000687
      1.20056     -2.24178      3.82090        -0.008642      0.002840     -0.000001
      1.76068     -2.52385      5.50843        -0.010956      0.001087      0.000506
     -5.04346     -1.76370      9.70611        -0.002146      0.002656      0.000347
     -4.19390     -3.37228      7.79072         0.001520      0.001916      0.002018
     -3.33162     -0.85368      7.88471         0.000169      0.002824      0.002826
     -1.69006      0.08080      9.78928         0.003354      0.000992      0.000881
     -1.71903      1.33241      2.42599         0.001911      0.001153     -0.000844
     -1.66635      1.09513      7.34422         0.003968     -0.001144     -0.000066
     -1.07569      1.91812      4.89394         0.004251     -0.004447     -0.001197
     -0.79392      3.53444      6.96284        -0.001223     -0.000934     -0.002877
     -0.74044     -1.37656      7.75723        -0.000788     -0.001875      0.001477
     -0.51973     -1.05953     11.93739         0.001474      0.000496      0.001457
     -4.65036      1.50023      9.87140         0.023695     -0.009277      0.010897
      0.78914     -3.48739      7.71497        -0.000913     -0.000414      0.000385
      0.86689      5.53802      6.62537         0.002899     -0.004105     -0.003769
      0.78338      1.10809      3.14421         0.002795      0.002003     -0.006165
      0.85286     -1.86010      9.84116         0.000761     -0.000014      0.000701
      0.89849      1.46740      6.61693         0.004206      0.003491      0.000945
      1.54000     -4.91999      9.80679         0.003459      0.002345     -0.000350
      1.91816     -1.08924      7.57476        -0.000988      0.000666      0.000052
      1.97365     -0.55568      4.84784        -0.009365     -0.000389      0.000575
     -2.11163      1.02503     12.22146        -0.003558     -0.001997     -0.000049
     -5.83548     -1.32025      7.22038         0.001662      0.001305     -0.000694
     -1.69812      6.01270      7.14466         0.003972     -0.001425      0.003691
      3.40318      1.22787      3.49439         0.000602     -0.001938      0.008856
      3.72544      0.90481      6.57530         0.002826     -0.001656     -0.002829
      4.57292      3.38655      6.99509         0.001486      0.000082      0.000407
     -4.59697     -1.83072      8.14378         0.000978      0.003254      0.002148
     -1.85012     -0.27077      8.20005         0.002745      0.000558      0.002564
     -1.85128     -0.32718     11.35931         0.001722     -0.001845      0.000202
     -0.65232      5.03464      6.36435         0.002032     -0.000893     -0.000776
     -0.61163      1.98007      6.46331         0.004957     -0.001250     -0.001479
     -0.56837      1.98266      3.35367         0.004634      0.001120     -0.002568
      0.73273     -1.93515      8.23049        -0.000012     -0.000389      0.001364
      0.76203     -1.94088     11.44817         0.002023      0.000797      0.001323
      0.92195     -4.98798      8.31295        -0.000501     -0.000379      0.001881
      2.12590      0.27131      3.36356         0.000322     -0.000772      0.002793
      4.96894      1.88375      6.45444         0.003242      0.000792     -0.001937
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26149896 eV

  ML energy  without entropy=     -320.26149896  ML energy(sigma->0) =     -320.26149896

      MLFF:  cpu time      0.0101: real time      0.0156
     LOOP+:  cpu time      0.0101: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.73957550 E(eV): -.32026150E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      974  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96736   -14.78699   -12.46226     0.64981    -0.51987     0.36720
  in kB     -27.81360   -29.44576   -24.81646     1.29399    -1.03523     0.73121
  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.   -27.813     -29.446     -24.816       1.294      -1.035       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)
 -----------------------------------------------------------------------------------
      2.14748      0.27756      6.56838         0.002653      0.000446     -0.000158
     -4.28241      2.34850      9.19589        -0.013756     -0.016504     -0.021397
      1.22707     -1.84135      4.83817        -0.030267      0.012959     -0.000257
      0.20968     -1.65526      5.20593        -0.006917      0.008028     -0.000685
      1.19992     -2.24157      3.82090        -0.008631      0.002853     -0.000005
      1.75987     -2.52377      5.50847        -0.010944      0.001097      0.000499
     -5.04349     -1.76366      9.70611        -0.002139      0.002632      0.000350
     -4.19388     -3.37225      7.79075         0.001513      0.001904      0.002007
     -3.33162     -0.85364      7.88475         0.000165      0.002804      0.002824
     -1.69002      0.08081      9.78929         0.003339      0.000997      0.000879
     -1.71900      1.33243      2.42598         0.001893      0.001148     -0.000826
     -1.66629      1.09511      7.34422         0.003935     -0.001151     -0.000081
     -1.07564      1.91806      4.89393         0.004284     -0.004454     -0.001190
     -0.79393      3.53443      6.96280        -0.001203     -0.000942     -0.002865
     -0.74045     -1.37659      7.75725        -0.000784     -0.001866      0.001486
     -0.51971     -1.05952     11.93741         0.001468      0.000488      0.001442
     -4.65002      1.50010      9.87156         0.023536     -0.009159      0.010706
      0.78913     -3.48740      7.71498        -0.000935     -0.000426      0.000386
      0.86693      5.53796      6.62532         0.002885     -0.004081     -0.003754
      0.78342      1.10812      3.14413         0.002790      0.001995     -0.006195
      0.85287     -1.86010      9.84117         0.000774     -0.000024      0.000697
      0.89855      1.46745      6.61694         0.004189      0.003457      0.001002
      1.54005     -4.91996      9.80678         0.003437      0.002329     -0.000341
      1.91815     -1.08923      7.57477        -0.000976      0.000628      0.000037
      1.97352     -0.55569      4.84785        -0.009334     -0.000342      0.000573
     -2.11169      1.02500     12.22146        -0.003525     -0.001993     -0.000035
     -5.83546     -1.32024      7.22037         0.001650      0.001284     -0.000686
     -1.69807      6.01268      7.14472         0.003955     -0.001435      0.003679
      3.40319      1.22784      3.49452         0.000609     -0.001943      0.008803
      3.72548      0.90478      6.57526         0.002817     -0.001667     -0.002807
      4.57294      3.38655      6.99510         0.001461      0.000074      0.000406
     -4.59696     -1.83069      8.14380         0.000968      0.003228      0.002147
     -1.85010     -0.27077      8.20007         0.002723      0.000555      0.002561
     -1.85127     -0.32719     11.35931         0.001718     -0.001834      0.000203
     -0.65231      5.03464      6.36434         0.002029     -0.000909     -0.000767
     -0.61159      1.98006      6.46330         0.004953     -0.001273     -0.001451
     -0.56834      1.98267      3.35365         0.004631      0.001105     -0.002572
      0.73273     -1.93515      8.23050        -0.000014     -0.000410      0.001358
      0.76205     -1.94087     11.44818         0.002009      0.000780      0.001311
      0.92194     -4.98798      8.31297        -0.000492     -0.000393      0.001881
      2.12590      0.27131      3.36359         0.000323     -0.000760      0.002751
      4.96896      1.88376      6.45442         0.003215      0.000777     -0.001915
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26158036 eV

  ML energy  without entropy=     -320.26158036  ML energy(sigma->0) =     -320.26158036

      MLFF:  cpu time      0.0113: real time      0.0123
     LOOP+:  cpu time      0.0113: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.74123568 E(eV): -.32026158E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      975  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96891   -14.78927   -12.46150     0.64727    -0.51930     0.36757
  in kB     -27.81669   -29.45030   -24.81493     1.28893    -1.03409     0.73196
  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.   -27.816     -29.450     -24.815       1.289      -1.034       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)
 -----------------------------------------------------------------------------------
      2.14750      0.27757      6.56837         0.002648      0.000425     -0.000128
     -4.28269      2.34819      9.19548        -0.013529     -0.016362     -0.021227
      1.22651     -1.84111      4.83816        -0.030226      0.012998     -0.000266
      0.20916     -1.65466      5.20588        -0.006904      0.008035     -0.000684
      1.19927     -2.24137      3.82090        -0.008621      0.002867     -0.000008
      1.75905     -2.52369      5.50851        -0.010932      0.001105      0.000492
     -5.04352     -1.76362      9.70612        -0.002132      0.002607      0.000354
     -4.19386     -3.37222      7.79078         0.001507      0.001892      0.001996
     -3.33162     -0.85360      7.88479         0.000161      0.002784      0.002823
     -1.68997      0.08083      9.78931         0.003324      0.001001      0.000878
     -1.71897      1.33244      2.42597         0.001875      0.001143     -0.000809
     -1.66623      1.09509      7.34422         0.003902     -0.001158     -0.000096
     -1.07558      1.91800      4.89391         0.004317     -0.004461     -0.001183
     -0.79395      3.53442      6.96276        -0.001183     -0.000950     -0.002853
     -0.74046     -1.37661      7.75727        -0.000781     -0.001857      0.001496
     -0.51969     -1.05951     11.93743         0.001462      0.000479      0.001427
     -4.64969      1.49996      9.87172         0.023378     -0.009043      0.010516
      0.78912     -3.48740      7.71498        -0.000956     -0.000438      0.000387
      0.86698      5.53791      6.62526         0.002871     -0.004056     -0.003739
      0.78346      1.10815      3.14404         0.002785      0.001988     -0.006224
      0.85288     -1.86010      9.84118         0.000786     -0.000034      0.000692
      0.89861      1.46750      6.61695         0.004173      0.003423      0.001060
      1.54010     -4.91993      9.80678         0.003414      0.002314     -0.000331
      1.91813     -1.08922      7.57477        -0.000965      0.000590      0.000022
      1.97339     -0.55569      4.84786        -0.009303     -0.000296      0.000570
     -2.11174      1.02497     12.22146        -0.003493     -0.001988     -0.000021
     -5.83543     -1.32022      7.22036         0.001638      0.001263     -0.000678
     -1.69801      6.01266      7.14477         0.003938     -0.001445      0.003667
      3.40320      1.22782      3.49464         0.000615     -0.001948      0.008750
      3.72552      0.90476      6.57522         0.002809     -0.001678     -0.002784
      4.57296      3.38656      6.99511         0.001437      0.000066      0.000404
     -4.59695     -1.83067      8.14382         0.000957      0.003202      0.002146
     -1.85007     -0.27076      8.20009         0.002702      0.000551      0.002558
     -1.85125     -0.32721     11.35931         0.001714     -0.001824      0.000204
     -0.65229      5.03463      6.36434         0.002027     -0.000924     -0.000758
     -0.61155      1.98005      6.46328         0.004949     -0.001295     -0.001423
     -0.56830      1.98268      3.35363         0.004627      0.001090     -0.002576
      0.73273     -1.93515      8.23051        -0.000016     -0.000430      0.001352
      0.76206     -1.94086     11.44819         0.001997      0.000758      0.001301
      0.92194     -4.98799      8.31298        -0.000484     -0.000406      0.001880
      2.12590      0.27130      3.36361         0.000324     -0.000748      0.002709
      4.96899      1.88377      6.45441         0.003188      0.000761     -0.001892
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26166127 eV

  ML energy  without entropy=     -320.26166127  ML energy(sigma->0) =     -320.26166127

      MLFF:  cpu time      0.0101: real time      0.0177
     LOOP+:  cpu time      0.0101: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.74289548 E(eV): -.32026166E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      976  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97043   -14.79151   -12.46073     0.64474    -0.51873     0.36794
  in kB     -27.81972   -29.45476   -24.81340     1.28389    -1.03296     0.73269
  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.   -27.820     -29.455     -24.813       1.284      -1.033       0.733
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.14752      0.27757      6.56837         0.002643      0.000405     -0.000099
     -4.28296      2.34787      9.19507        -0.013304     -0.016222     -0.021058
      1.22594     -1.84088      4.83816        -0.030185      0.013037     -0.000276
      0.20864     -1.65407      5.20583        -0.006891      0.008041     -0.000684
      1.19863     -2.24116      3.82090        -0.008610      0.002881     -0.000011
      1.75823     -2.52361      5.50855        -0.010919      0.001113      0.000486
     -5.04355     -1.76358      9.70612        -0.002125      0.002582      0.000357
     -4.19384     -3.37220      7.79081         0.001500      0.001880      0.001985
     -3.33161     -0.85356      7.88483         0.000157      0.002764      0.002821
     -1.68992      0.08084      9.78932         0.003309      0.001005      0.000877
     -1.71894      1.33246      2.42595         0.001857      0.001138     -0.000791
     -1.66617      1.09508      7.34422         0.003869     -0.001164     -0.000111
     -1.07552      1.91794      4.89389         0.004350     -0.004468     -0.001176
     -0.79397      3.53441      6.96272        -0.001163     -0.000958     -0.002841
     -0.74047     -1.37664      7.75729        -0.000778     -0.001848      0.001506
     -0.51967     -1.05950     11.93745         0.001455      0.000471      0.001411
     -4.64935      1.49983      9.87188         0.023220     -0.008928      0.010329
      0.78911     -3.48741      7.71499        -0.000977     -0.000450      0.000388
      0.86702      5.53785      6.62521         0.002857     -0.004032     -0.003724
      0.78349      1.10817      3.14396         0.002780      0.001980     -0.006253
      0.85289     -1.86010      9.84119         0.000799     -0.000044      0.000688
      0.89867      1.46755      6.61696         0.004157      0.003389      0.001117
      1.54015     -4.91989      9.80677         0.003392      0.002298     -0.000322
      1.91812     -1.08921      7.57477        -0.000954      0.000553      0.000007
      1.97326     -0.55570      4.84787        -0.009272     -0.000250      0.000568
     -2.11179      1.02494     12.22145        -0.003461     -0.001984     -0.000007
     -5.83541     -1.32020      7.22035         0.001626      0.001243     -0.000670
     -1.69796      6.01264      7.14482         0.003921     -0.001455      0.003655
      3.40321      1.22779      3.49477         0.000622     -0.001953      0.008696
      3.72556      0.90474      6.57518         0.002800     -0.001689     -0.002762
      4.57298      3.38656      6.99511         0.001414      0.000058      0.000403
     -4.59695     -1.83064      8.14383         0.000946      0.003176      0.002145
     -1.85005     -0.27076      8.20011         0.002680      0.000548      0.002555
     -1.85124     -0.32722     11.35932         0.001710     -0.001814      0.000205
     -0.65228      5.03462      6.36433         0.002025     -0.000940     -0.000750
     -0.61151      1.98004      6.46327         0.004945     -0.001316     -0.001395
     -0.56826      1.98269      3.35361         0.004624      0.001076     -0.002580
      0.73273     -1.93516      8.23052        -0.000018     -0.000450      0.001346
      0.76208     -1.94085     11.44820         0.001986      0.000735      0.001291
      0.92193     -4.98799      8.31300        -0.000475     -0.000419      0.001880
      2.12591      0.27129      3.36363         0.000325     -0.000735      0.002668
      4.96901      1.88377      6.45439         0.003162      0.000746     -0.001870
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26174168 eV

  ML energy  without entropy=     -320.26174168  ML energy(sigma->0) =     -320.26174168

      MLFF:  cpu time      0.0120: real time      0.0164
     LOOP+:  cpu time      0.0120: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.74455491 E(eV): -.32026174E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      977  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97193   -14.79371   -12.45995     0.64222    -0.51817     0.36830
  in kB     -27.82271   -29.45914   -24.81186     1.27887    -1.03184     0.73341
  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.   -27.822     -29.459     -24.812       1.279      -1.032       0.733
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.14754      0.27758      6.56837         0.002639      0.000385     -0.000070
     -4.28323      2.34755      9.19466        -0.013081     -0.016082     -0.020891
      1.22537     -1.84064      4.83815        -0.030145      0.013076     -0.000286
      0.20812     -1.65347      5.20578        -0.006878      0.008048     -0.000683
      1.19798     -2.24095      3.82090        -0.008599      0.002894     -0.000014
      1.75741     -2.52353      5.50859        -0.010907      0.001121      0.000480
     -5.04358     -1.76354      9.70613        -0.002119      0.002558      0.000361
     -4.19382     -3.37217      7.79084         0.001493      0.001868      0.001974
     -3.33161     -0.85352      7.88486         0.000153      0.002744      0.002820
     -1.68987      0.08085      9.78933         0.003295      0.001010      0.000875
     -1.71892      1.33247      2.42594         0.001839      0.001132     -0.000774
     -1.66612      1.09506      7.34422         0.003836     -0.001171     -0.000125
     -1.07546      1.91788      4.89388         0.004383     -0.004475     -0.001169
     -0.79399      3.53439      6.96268        -0.001143     -0.000966     -0.002828
     -0.74048     -1.37667      7.75731        -0.000774     -0.001839      0.001515
     -0.51965     -1.05950     11.93747         0.001449      0.000463      0.001396
     -4.64901      1.49969      9.87204         0.023064     -0.008815      0.010144
      0.78910     -3.48742      7.71499        -0.000997     -0.000461      0.000388
      0.86706      5.53779      6.62516         0.002843     -0.004007     -0.003709
      0.78353      1.10820      3.14387         0.002775      0.001973     -0.006282
      0.85290     -1.86010      9.84120         0.000811     -0.000054      0.000683
      0.89873      1.46760      6.61697         0.004140      0.003355      0.001174
      1.54020     -4.91986      9.80677         0.003370      0.002283     -0.000313
      1.91810     -1.08920      7.57477        -0.000943      0.000515     -0.000008
      1.97313     -0.55571      4.84788        -0.009242     -0.000204      0.000565
     -2.11184      1.02491     12.22145        -0.003429     -0.001979      0.000006
     -5.83539     -1.32018      7.22034         0.001614      0.001222     -0.000662
     -1.69790      6.01262      7.14487         0.003905     -0.001464      0.003642
      3.40322      1.22776      3.49489         0.000629     -0.001957      0.008643
      3.72560      0.90471      6.57514         0.002792     -0.001700     -0.002740
      4.57300      3.38656      6.99512         0.001390      0.000051      0.000401
     -4.59694     -1.83061      8.14385         0.000935      0.003150      0.002144
     -1.85003     -0.27076      8.20013         0.002659      0.000544      0.002551
     -1.85122     -0.32724     11.35932         0.001707     -0.001804      0.000205
     -0.65226      5.03462      6.36432         0.002023     -0.000955     -0.000741
     -0.61147      1.98003      6.46326         0.004941     -0.001338     -0.001368
     -0.56823      1.98270      3.35359         0.004621      0.001061     -0.002583
      0.73273     -1.93516      8.23053        -0.000019     -0.000470      0.001340
      0.76210     -1.94085     11.44821         0.001976      0.000712      0.001280
      0.92193     -4.98799      8.31301        -0.000466     -0.000432      0.001879
      2.12591      0.27129      3.36366         0.000327     -0.000723      0.002626
      4.96904      1.88378      6.45437         0.003136      0.000731     -0.001847
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26182162 eV

  ML energy  without entropy=     -320.26182162  ML energy(sigma->0) =     -320.26182162

      MLFF:  cpu time      0.0119: real time      0.0173
     LOOP+:  cpu time      0.0119: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.74621397 E(eV): -.32026182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      978  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97340   -14.79588   -12.45917     0.63972    -0.51760     0.36866
  in kB     -27.82564   -29.46346   -24.81030     1.27389    -1.03072     0.73412
  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.   -27.825     -29.463     -24.810       1.274      -1.031       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)
 -----------------------------------------------------------------------------------
      2.14757      0.27758      6.56837         0.002634      0.000365     -0.000041
     -4.28349      2.34724      9.19426        -0.012861     -0.015944     -0.020726
      1.22481     -1.84039      4.83815        -0.030104      0.013114     -0.000295
      0.20761     -1.65287      5.20572        -0.006865      0.008054     -0.000683
      1.19733     -2.24074      3.82090        -0.008589      0.002908     -0.000017
      1.75659     -2.52345      5.50863        -0.010895      0.001129      0.000473
     -5.04361     -1.76351      9.70613        -0.002112      0.002533      0.000364
     -4.19380     -3.37214      7.79087         0.001487      0.001857      0.001963
     -3.33161     -0.85348      7.88490         0.000149      0.002725      0.002818
     -1.68983      0.08087      9.78934         0.003280      0.001014      0.000874
     -1.71889      1.33249      2.42593         0.001821      0.001127     -0.000756
     -1.66606      1.09505      7.34422         0.003803     -0.001177     -0.000140
     -1.07540      1.91781      4.89386         0.004415     -0.004481     -0.001162
     -0.79400      3.53438      6.96264        -0.001124     -0.000973     -0.002816
     -0.74049     -1.37669      7.75733        -0.000771     -0.001830      0.001524
     -0.51963     -1.05949     11.93749         0.001443      0.000455      0.001381
     -4.64868      1.49956      9.87219         0.022909     -0.008704      0.009962
      0.78909     -3.48742      7.71500        -0.001017     -0.000473      0.000389
      0.86710      5.53773      6.62510         0.002829     -0.003983     -0.003694
      0.78357      1.10823      3.14379         0.002771      0.001966     -0.006311
      0.85291     -1.86010      9.84121         0.000823     -0.000064      0.000679
      0.89879      1.46765      6.61699         0.004124      0.003321      0.001231
      1.54025     -4.91983      9.80676         0.003348      0.002267     -0.000304
      1.91809     -1.08919      7.57477        -0.000932      0.000479     -0.000022
      1.97300     -0.55571      4.84788        -0.009211     -0.000159      0.000562
     -2.11189      1.02489     12.22145        -0.003396     -0.001974      0.000020
     -5.83536     -1.32016      7.22033         0.001602      0.001202     -0.000654
     -1.69784      6.01260      7.14492         0.003888     -0.001474      0.003630
      3.40323      1.22774      3.49502         0.000635     -0.001961      0.008590
      3.72564      0.90469      6.57510         0.002784     -0.001710     -0.002718
      4.57303      3.38656      6.99512         0.001367      0.000043      0.000399
     -4.59693     -1.83059      8.14387         0.000924      0.003124      0.002143
     -1.85001     -0.27075      8.20015         0.002638      0.000541      0.002548
     -1.85121     -0.32725     11.35932         0.001703     -0.001794      0.000206
     -0.65224      5.03461      6.36432         0.002020     -0.000970     -0.000733
     -0.61143      1.98002      6.46325         0.004937     -0.001359     -0.001340
     -0.56819      1.98271      3.35357         0.004618      0.001046     -0.002587
      0.73273     -1.93516      8.23054        -0.000021     -0.000490      0.001334
      0.76211     -1.94084     11.44822         0.001965      0.000689      0.001270
      0.92193     -4.98799      8.31303        -0.000457     -0.000445      0.001878
      2.12591      0.27128      3.36368         0.000329     -0.000710      0.002585
      4.96907      1.88379      6.45436         0.003110      0.000715     -0.001825
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26190109 eV

  ML energy  without entropy=     -320.26190109  ML energy(sigma->0) =     -320.26190109

      MLFF:  cpu time      0.0100: real time      0.0139
     LOOP+:  cpu time      0.0100: real time      0.0139

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.74787267 E(eV): -.32026190E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      979  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97485   -14.79801   -12.45838     0.63723    -0.51705     0.36901
  in kB     -27.82851   -29.46770   -24.80873     1.26893    -1.02961     0.73482
  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.   -27.828     -29.468     -24.809       1.269      -1.030       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)
 -----------------------------------------------------------------------------------
      2.14759      0.27759      6.56837         0.002628      0.000345     -0.000012
     -4.28375      2.34693      9.19386        -0.012644     -0.015807     -0.020563
      1.22424     -1.84015      4.83814        -0.030062      0.013151     -0.000305
      0.20709     -1.65227      5.20567        -0.006853      0.008061     -0.000682
      1.19669     -2.24052      3.82090        -0.008578      0.002921     -0.000020
      1.75577     -2.52337      5.50867        -0.010883      0.001138      0.000467
     -5.04364     -1.76347      9.70614        -0.002105      0.002509      0.000368
     -4.19377     -3.37211      7.79090         0.001480      0.001845      0.001952
     -3.33161     -0.85344      7.88494         0.000146      0.002705      0.002817
     -1.68978      0.08088      9.78936         0.003265      0.001018      0.000872
     -1.71886      1.33251      2.42592         0.001804      0.001122     -0.000739
     -1.66601      1.09503      7.34422         0.003770     -0.001184     -0.000154
     -1.07534      1.91775      4.89384         0.004448     -0.004488     -0.001155
     -0.79402      3.53437      6.96260        -0.001104     -0.000980     -0.002804
     -0.74051     -1.37672      7.75735        -0.000768     -0.001822      0.001534
     -0.51961     -1.05948     11.93751         0.001437      0.000447      0.001367
     -4.64835      1.49943      9.87235         0.022755     -0.008594      0.009781
      0.78907     -3.48743      7.71500        -0.001037     -0.000484      0.000390
      0.86714      5.53767      6.62505         0.002815     -0.003959     -0.003679
      0.78361      1.10826      3.14370         0.002766      0.001958     -0.006339
      0.85292     -1.86010      9.84122         0.000835     -0.000074      0.000674
      0.89884      1.46770      6.61700         0.004108      0.003288      0.001287
      1.54029     -4.91979      9.80676         0.003327      0.002252     -0.000295
      1.91807     -1.08918      7.57477        -0.000921      0.000442     -0.000037
      1.97286     -0.55572      4.84789        -0.009180     -0.000114      0.000560
     -2.11194      1.02486     12.22145        -0.003364     -0.001970      0.000033
     -5.83534     -1.32014      7.22032         0.001591      0.001182     -0.000647
     -1.69779      6.01258      7.14498         0.003872     -0.001482      0.003618
      3.40323      1.22771      3.49514         0.000642     -0.001965      0.008538
      3.72568      0.90467      6.57506         0.002776     -0.001721     -0.002696
      4.57305      3.38656      6.99513         0.001344      0.000035      0.000398
     -4.59692     -1.83056      8.14389         0.000913      0.003099      0.002142
     -1.84998     -0.27075      8.20017         0.002616      0.000538      0.002545
     -1.85120     -0.32726     11.35932         0.001699     -0.001784      0.000206
     -0.65223      5.03460      6.36431         0.002018     -0.000985     -0.000724
     -0.61139      1.98001      6.46324         0.004933     -0.001380     -0.001312
     -0.56815      1.98272      3.35355         0.004615      0.001032     -0.002590
      0.73273     -1.93517      8.23056        -0.000023     -0.000509      0.001328
      0.76213     -1.94084     11.44823         0.001954      0.000667      0.001260
      0.92192     -4.98800      8.31304        -0.000448     -0.000457      0.001877
      2.12591      0.27128      3.36370         0.000331     -0.000698      0.002545
      4.96909      1.88379      6.45434         0.003084      0.000700     -0.001803
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26198009 eV

  ML energy  without entropy=     -320.26198009  ML energy(sigma->0) =     -320.26198009

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.74953101 E(eV): -.32026198E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      980  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97626   -14.80010   -12.45759     0.63475    -0.51649     0.36935
  in kB     -27.83133   -29.47186   -24.80716     1.26400    -1.02850     0.73550
  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.   -27.831     -29.472     -24.807       1.264      -1.028       0.736
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.14761      0.27759      6.56837         0.002623      0.000325      0.000016
     -4.28401      2.34662      9.19345        -0.012429     -0.015671     -0.020402
      1.22367     -1.83991      4.83814        -0.030020      0.013188     -0.000314
      0.20657     -1.65166      5.20562        -0.006841      0.008068     -0.000683
      1.19604     -2.24031      3.82090        -0.008567      0.002935     -0.000023
      1.75495     -2.52329      5.50870        -0.010872      0.001147      0.000460
     -5.04367     -1.76343      9.70614        -0.002099      0.002485      0.000371
     -4.19375     -3.37209      7.79092         0.001474      0.001833      0.001942
     -3.33161     -0.85340      7.88498         0.000142      0.002686      0.002815
     -1.68973      0.08090      9.78937         0.003251      0.001023      0.000871
     -1.71884      1.33252      2.42591         0.001786      0.001116     -0.000721
     -1.66595      1.09501      7.34422         0.003737     -0.001190     -0.000168
     -1.07528      1.91769      4.89383         0.004480     -0.004494     -0.001148
     -0.79404      3.53435      6.96256        -0.001085     -0.000987     -0.002792
     -0.74052     -1.37674      7.75737        -0.000765     -0.001813      0.001543
     -0.51959     -1.05948     11.93753         0.001431      0.000439      0.001352
     -4.64802      1.49930      9.87250         0.022601     -0.008486      0.009603
      0.78906     -3.48743      7.71501        -0.001055     -0.000495      0.000390
      0.86718      5.53762      6.62500         0.002801     -0.003935     -0.003665
      0.78365      1.10829      3.14361         0.002761      0.001951     -0.006367
      0.85293     -1.86010      9.84123         0.000846     -0.000084      0.000670
      0.89890      1.46775      6.61701         0.004092      0.003255      0.001344
      1.54034     -4.91976      9.80675         0.003305      0.002236     -0.000286
      1.91806     -1.08917      7.57477        -0.000910      0.000407     -0.000051
      1.97273     -0.55572      4.84790        -0.009150     -0.000069      0.000557
     -2.11199      1.02483     12.22145        -0.003332     -0.001965      0.000046
     -5.83532     -1.32012      7.22031         0.001579      0.001162     -0.000639
     -1.69773      6.01256      7.14503         0.003856     -0.001491      0.003606
      3.40324      1.22768      3.49527         0.000648     -0.001968      0.008485
      3.72572      0.90465      6.57502         0.002767     -0.001731     -0.002674
      4.57307      3.38656      6.99513         0.001321      0.000027      0.000396
     -4.59691     -1.83054      8.14390         0.000902      0.003073      0.002141
     -1.84996     -0.27074      8.20019         0.002595      0.000534      0.002542
     -1.85118     -0.32728     11.35932         0.001696     -0.001774      0.000206
     -0.65221      5.03459      6.36431         0.002015     -0.000999     -0.000716
     -0.61135      1.98000      6.46322         0.004929     -0.001400     -0.001284
     -0.56812      1.98273      3.35353         0.004612      0.001017     -0.002594
      0.73273     -1.93517      8.23057        -0.000024     -0.000528      0.001322
      0.76215     -1.94083     11.44824         0.001943      0.000644      0.001250
      0.92192     -4.98800      8.31306        -0.000438     -0.000469      0.001875
      2.12592      0.27127      3.36372         0.000333     -0.000685      0.002504
      4.96912      1.88380      6.45433         0.003059      0.000685     -0.001781
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26205864 eV

  ML energy  without entropy=     -320.26205864  ML energy(sigma->0) =     -320.26205864

      MLFF:  cpu time      0.0101: real time      0.0181
     LOOP+:  cpu time      0.0101: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.75118901 E(eV): -.32026206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      981  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97766   -14.80215   -12.45679     0.63229    -0.51594     0.36969
  in kB     -27.83410   -29.47595   -24.80557     1.25909    -1.02740     0.73617
  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.   -27.834     -29.476     -24.806       1.259      -1.027       0.736
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.14763      0.27759      6.56836         0.002618      0.000306      0.000044
     -4.28426      2.34631      9.19306        -0.012217     -0.015537     -0.020242
      1.22310     -1.83966      4.83813        -0.029978      0.013224     -0.000323
      0.20605     -1.65106      5.20557        -0.006829      0.008075     -0.000683
      1.19539     -2.24009      3.82090        -0.008556      0.002948     -0.000027
      1.75413     -2.52320      5.50874        -0.010861      0.001156      0.000453
     -5.04370     -1.76339      9.70615        -0.002093      0.002460      0.000374
     -4.19373     -3.37206      7.79095         0.001467      0.001822      0.001931
     -3.33160     -0.85336      7.88502         0.000138      0.002666      0.002814
     -1.68969      0.08091      9.78938         0.003237      0.001027      0.000869
     -1.71881      1.33254      2.42589         0.001769      0.001111     -0.000704
     -1.66590      1.09500      7.34422         0.003705     -0.001196     -0.000182
     -1.07522      1.91763      4.89381         0.004512     -0.004501     -0.001140
     -0.79405      3.53434      6.96252        -0.001066     -0.000994     -0.002780
     -0.74053     -1.37677      7.75739        -0.000761     -0.001804      0.001552
     -0.51957     -1.05947     11.93755         0.001425      0.000431      0.001337
     -4.64769      1.49918      9.87264         0.022449     -0.008379      0.009427
      0.78905     -3.48744      7.71501        -0.001074     -0.000506      0.000391
      0.86722      5.53756      6.62494         0.002788     -0.003911     -0.003650
      0.78369      1.10831      3.14352         0.002757      0.001944     -0.006394
      0.85295     -1.86010      9.84124         0.000858     -0.000094      0.000666
      0.89896      1.46780      6.61703         0.004076      0.003222      0.001400
      1.54039     -4.91973      9.80675         0.003284      0.002220     -0.000277
      1.91805     -1.08916      7.57477        -0.000900      0.000371     -0.000065
      1.97260     -0.55573      4.84791        -0.009119     -0.000024      0.000554
     -2.11204      1.02480     12.22145        -0.003300     -0.001961      0.000060
     -5.83529     -1.32011      7.22030         0.001568      0.001142     -0.000632
     -1.69768      6.01254      7.14508         0.003840     -0.001500      0.003594
      3.40325      1.22765      3.49539         0.000655     -0.001971      0.008432
      3.72576      0.90462      6.57498         0.002759     -0.001742     -0.002652
      4.57309      3.38656      6.99514         0.001298      0.000019      0.000395
     -4.59691     -1.83051      8.14392         0.000891      0.003048      0.002140
     -1.84994     -0.27074      8.20021         0.002574      0.000531      0.002538
     -1.85117     -0.32729     11.35932         0.001692     -0.001763      0.000206
     -0.65219      5.03459      6.36430         0.002013     -0.001013     -0.000708
     -0.61131      1.97999      6.46321         0.004924     -0.001421     -0.001256
     -0.56808      1.98274      3.35351         0.004609      0.001003     -0.002597
      0.73273     -1.93517      8.23058        -0.000025     -0.000547      0.001316
      0.76216     -1.94082     11.44825         0.001933      0.000622      0.001240
      0.92191     -4.98800      8.31307        -0.000428     -0.000481      0.001874
      2.12592      0.27126      3.36374         0.000335     -0.000672      0.002463
      4.96914      1.88381      6.45431         0.003034      0.000669     -0.001760
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26213673 eV

  ML energy  without entropy=     -320.26213673  ML energy(sigma->0) =     -320.26213673

      MLFF:  cpu time      0.0102: real time      0.0145
     LOOP+:  cpu time      0.0102: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.75284666 E(eV): -.32026214E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      982  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97902   -14.80417   -12.45599     0.62984    -0.51539     0.37002
  in kB     -27.83682   -29.47997   -24.80397     1.25422    -1.02630     0.73682
  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.   -27.837     -29.480     -24.804       1.254      -1.026       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)
 -----------------------------------------------------------------------------------
      2.14766      0.27760      6.56836         0.002613      0.000288      0.000072
     -4.28451      2.34601      9.19266        -0.012008     -0.015404     -0.020084
      1.22254     -1.83942      4.83813        -0.029937      0.013260     -0.000333
      0.20553     -1.65045      5.20552        -0.006817      0.008083     -0.000684
      1.19474     -2.23987      3.82090        -0.008545      0.002961     -0.000030
      1.75330     -2.52312      5.50878        -0.010850      0.001164      0.000447
     -5.04373     -1.76336      9.70615        -0.002086      0.002436      0.000378
     -4.19371     -3.37203      7.79098         0.001461      0.001810      0.001921
     -3.33160     -0.85332      7.88506         0.000134      0.002647      0.002813
     -1.68964      0.08093      9.78939         0.003222      0.001031      0.000868
     -1.71878      1.33256      2.42588         0.001752      0.001106     -0.000687
     -1.66584      1.09498      7.34422         0.003672     -0.001202     -0.000196
     -1.07516      1.91756      4.89379         0.004544     -0.004507     -0.001133
     -0.79407      3.53433      6.96248        -0.001047     -0.001001     -0.002767
     -0.74054     -1.37680      7.75741        -0.000758     -0.001795      0.001561
     -0.51955     -1.05946     11.93757         0.001419      0.000423      0.001322
     -4.64736      1.49905      9.87279         0.022298     -0.008274      0.009253
      0.78903     -3.48745      7.71502        -0.001092     -0.000517      0.000391
      0.86726      5.53750      6.62489         0.002774     -0.003887     -0.003636
      0.78373      1.10834      3.14344         0.002752      0.001937     -0.006421
      0.85296     -1.86010      9.84125         0.000869     -0.000104      0.000661
      0.89902      1.46784      6.61704         0.004060      0.003189      0.001456
      1.54044     -4.91970      9.80674         0.003263      0.002205     -0.000268
      1.91803     -1.08915      7.57477        -0.000889      0.000336     -0.000079
      1.97247     -0.55573      4.84792        -0.009089      0.000020      0.000551
     -2.11209      1.02477     12.22145        -0.003268     -0.001958      0.000073
     -5.83527     -1.32009      7.22029         0.001556      0.001123     -0.000624
     -1.69762      6.01252      7.14513         0.003824     -0.001508      0.003582
      3.40326      1.22763      3.49551         0.000661     -0.001974      0.008380
      3.72579      0.90460      6.57494         0.002751     -0.001752     -0.002630
      4.57311      3.38656      6.99515         0.001276      0.000011      0.000393
     -4.59690     -1.83049      8.14394         0.000881      0.003023      0.002139
     -1.84992     -0.27073      8.20023         0.002553      0.000527      0.002535
     -1.85116     -0.32731     11.35933         0.001689     -0.001754      0.000207
     -0.65218      5.03458      6.36429         0.002011     -0.001027     -0.000700
     -0.61127      1.97998      6.46320         0.004920     -0.001441     -0.001228
     -0.56804      1.98274      3.35348         0.004607      0.000989     -0.002600
      0.73273     -1.93518      8.23059        -0.000027     -0.000566      0.001310
      0.76218     -1.94082     11.44826         0.001922      0.000600      0.001230
      0.92191     -4.98801      8.31309        -0.000418     -0.000493      0.001872
      2.12592      0.27126      3.36377         0.000338     -0.000659      0.002423
      4.96917      1.88381      6.45430         0.003009      0.000654     -0.001738
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26221439 eV

  ML energy  without entropy=     -320.26221439  ML energy(sigma->0) =     -320.26221439

      MLFF:  cpu time      0.0100: real time      0.0177
     LOOP+:  cpu time      0.0100: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.75450398 E(eV): -.32026221E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      983  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98036   -14.80615   -12.45518     0.62740    -0.51484     0.37034
  in kB     -27.83949   -29.48391   -24.80236     1.24937    -1.02522     0.73747
  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.   -27.839     -29.484     -24.802       1.249      -1.025       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)
 -----------------------------------------------------------------------------------
      2.14768      0.27760      6.56836         0.002608      0.000269      0.000100
     -4.28476      2.34571      9.19227        -0.011800     -0.015272     -0.019927
      1.22197     -1.83917      4.83812        -0.029897      0.013296     -0.000342
      0.20501     -1.64984      5.20547        -0.006805      0.008091     -0.000685
      1.19409     -2.23966      3.82090        -0.008534      0.002974     -0.000033
      1.75248     -2.52303      5.50881        -0.010839      0.001173      0.000441
     -5.04376     -1.76332      9.70616        -0.002080      0.002413      0.000381
     -4.19369     -3.37201      7.79101         0.001454      0.001799      0.001910
     -3.33160     -0.85329      7.88510         0.000130      0.002628      0.002811
     -1.68959      0.08094      9.78940         0.003208      0.001035      0.000866
     -1.71876      1.33257      2.42587         0.001735      0.001100     -0.000670
     -1.66579      1.09497      7.34421         0.003640     -0.001207     -0.000210
     -1.07510      1.91750      4.89378         0.004575     -0.004514     -0.001126
     -0.79409      3.53431      6.96244        -0.001029     -0.001008     -0.002755
     -0.74055     -1.37682      7.75743        -0.000755     -0.001787      0.001570
     -0.51953     -1.05946     11.93759         0.001414      0.000414      0.001308
     -4.64703      1.49893      9.87293         0.022148     -0.008170      0.009081
      0.78902     -3.48745      7.71502        -0.001109     -0.000528      0.000391
      0.86730      5.53745      6.62484         0.002761     -0.003863     -0.003622
      0.78377      1.10837      3.14335         0.002748      0.001930     -0.006448
      0.85297     -1.86010      9.84126         0.000881     -0.000115      0.000657
      0.89908      1.46789      6.61706         0.004044      0.003157      0.001512
      1.54049     -4.91966      9.80674         0.003242      0.002189     -0.000259
      1.91802     -1.08915      7.57477        -0.000878      0.000301     -0.000093
      1.97234     -0.55573      4.84792        -0.009058      0.000064      0.000548
     -2.11213      1.02475     12.22145        -0.003236     -0.001954      0.000086
     -5.83525     -1.32007      7.22028         0.001545      0.001103     -0.000617
     -1.69757      6.01250      7.14518         0.003808     -0.001516      0.003570
      3.40327      1.22760      3.49563         0.000668     -0.001977      0.008328
      3.72583      0.90457      6.57490         0.002743     -0.001762     -0.002609
      4.57313      3.38656      6.99515         0.001253      0.000003      0.000392
     -4.59689     -1.83046      8.14395         0.000870      0.002998      0.002138
     -1.84990     -0.27073      8.20025         0.002533      0.000524      0.002532
     -1.85114     -0.32732     11.35933         0.001686     -0.001744      0.000207
     -0.65216      5.03457      6.36429         0.002008     -0.001041     -0.000692
     -0.61123      1.97997      6.46319         0.004916     -0.001461     -0.001201
     -0.56800      1.98275      3.35346         0.004604      0.000974     -0.002602
      0.73273     -1.93518      8.23060        -0.000028     -0.000584      0.001304
      0.76219     -1.94081     11.44827         0.001911      0.000579      0.001220
      0.92191     -4.98801      8.31310        -0.000408     -0.000504      0.001871
      2.12592      0.27125      3.36379         0.000341     -0.000646      0.002383
      4.96920      1.88382      6.45428         0.002985      0.000639     -0.001716
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26229161 eV

  ML energy  without entropy=     -320.26229161  ML energy(sigma->0) =     -320.26229161

      MLFF:  cpu time      0.0101: real time      0.0156
     LOOP+:  cpu time      0.0101: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.75616097 E(eV): -.32026229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      984  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98168   -14.80810   -12.45437     0.62498    -0.51430     0.37066
  in kB     -27.84211   -29.48778   -24.80074     1.24455    -1.02414     0.73810
  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.   -27.842     -29.488     -24.801       1.244      -1.024       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)
 -----------------------------------------------------------------------------------
      2.14770      0.27760      6.56836         0.002603      0.000251      0.000128
     -4.28500      2.34541      9.19187        -0.011596     -0.015141     -0.019773
      1.22140     -1.83892      4.83812        -0.029857      0.013332     -0.000352
      0.20449     -1.64923      5.20541        -0.006793      0.008099     -0.000687
      1.19344     -2.23944      3.82090        -0.008522      0.002985     -0.000037
      1.75166     -2.52295      5.50885        -0.010827      0.001181      0.000435
     -5.04379     -1.76329      9.70616        -0.002074      0.002389      0.000384
     -4.19367     -3.37198      7.79104         0.001448      0.001787      0.001900
     -3.33160     -0.85325      7.88514         0.000126      0.002609      0.002810
     -1.68955      0.08095      9.78942         0.003194      0.001040      0.000865
     -1.71873      1.33259      2.42586         0.001719      0.001095     -0.000653
     -1.66573      1.09495      7.34421         0.003608     -0.001213     -0.000224
     -1.07504      1.91744      4.89376         0.004606     -0.004519     -0.001117
     -0.79410      3.53430      6.96240        -0.001010     -0.001015     -0.002743
     -0.74056     -1.37685      7.75745        -0.000752     -0.001778      0.001578
     -0.51951     -1.05945     11.93761         0.001408      0.000406      0.001293
     -4.64671      1.49880      9.87307         0.021999     -0.008068      0.008912
      0.78900     -3.48746      7.71503        -0.001126     -0.000538      0.000391
      0.86734      5.53739      6.62479         0.002747     -0.003840     -0.003608
      0.78381      1.10840      3.14326         0.002744      0.001923     -0.006474
      0.85298     -1.86010      9.84127         0.000892     -0.000125      0.000653
      0.89914      1.46794      6.61708         0.004028      0.003125      0.001567
      1.54053     -4.91963      9.80673         0.003222      0.002173     -0.000251
      1.91801     -1.08914      7.57477        -0.000867      0.000267     -0.000106
      1.97221     -0.55574      4.84793        -0.009028      0.000108      0.000545
     -2.11218      1.02472     12.22145        -0.003204     -0.001951      0.000100
     -5.83522     -1.32005      7.22027         0.001534      0.001084     -0.000609
     -1.69751      6.01248      7.14523         0.003792     -0.001524      0.003558
      3.40328      1.22757      3.49576         0.000674     -0.001979      0.008276
      3.72587      0.90455      6.57487         0.002735     -0.001772     -0.002587
      4.57315      3.38656      6.99516         0.001231     -0.000005      0.000391
     -4.59688     -1.83043      8.14397         0.000859      0.002973      0.002137
     -1.84988     -0.27072      8.20027         0.002512      0.000521      0.002528
     -1.85113     -0.32734     11.35933         0.001682     -0.001734      0.000207
     -0.65215      5.03456      6.36428         0.002006     -0.001055     -0.000684
     -0.61119      1.97996      6.46318         0.004911     -0.001480     -0.001173
     -0.56797      1.98276      3.35344         0.004601      0.000960     -0.002605
      0.73273     -1.93518      8.23061        -0.000029     -0.000602      0.001298
      0.76221     -1.94081     11.44828         0.001900      0.000557      0.001211
      0.92190     -4.98801      8.31312        -0.000398     -0.000516      0.001869
      2.12593      0.27125      3.36381         0.000344     -0.000633      0.002343
      4.96922      1.88382      6.45427         0.002961      0.000624     -0.001695
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26236841 eV

  ML energy  without entropy=     -320.26236841  ML energy(sigma->0) =     -320.26236841

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.75781763 E(eV): -.32026237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      985  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98297   -14.81000   -12.45355     0.62258    -0.51376     0.37097
  in kB     -27.84468   -29.49158   -24.79911     1.23975    -1.02307     0.73872
  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.   -27.844     -29.492     -24.799       1.240      -1.023       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)
 -----------------------------------------------------------------------------------
      2.14772      0.27760      6.56836         0.002598      0.000232      0.000155
     -4.28524      2.34511      9.19149        -0.011393     -0.015012     -0.019620
      1.22083     -1.83867      4.83811        -0.029818      0.013368     -0.000363
      0.20397     -1.64862      5.20536        -0.006781      0.008107     -0.000689
      1.19279     -2.23921      3.82090        -0.008510      0.002998     -0.000040
      1.75083     -2.52286      5.50889        -0.010817      0.001189      0.000430
     -5.04382     -1.76325      9.70617        -0.002068      0.002365      0.000387
     -4.19365     -3.37196      7.79106         0.001441      0.001776      0.001890
     -3.33159     -0.85321      7.88518         0.000122      0.002590      0.002808
     -1.68950      0.08097      9.78943         0.003179      0.001044      0.000863
     -1.71871      1.33260      2.42585         0.001702      0.001090     -0.000636
     -1.66568      1.09493      7.34421         0.003576     -0.001219     -0.000237
     -1.07497      1.91737      4.89374         0.004637     -0.004526     -0.001110
     -0.79412      3.53429      6.96236        -0.000992     -0.001021     -0.002731
     -0.74057     -1.37687      7.75748        -0.000749     -0.001770      0.001587
     -0.51949     -1.05944     11.93763         0.001402      0.000398      0.001278
     -4.64639      1.49868      9.87321         0.021851     -0.007967      0.008744
      0.78899     -3.48747      7.71504        -0.001143     -0.000549      0.000391
      0.86738      5.53733      6.62473         0.002734     -0.003816     -0.003594
      0.78385      1.10843      3.14317         0.002739      0.001916     -0.006500
      0.85299     -1.86010      9.84128         0.000903     -0.000135      0.000649
      0.89920      1.46798      6.61710         0.004011      0.003093      0.001623
      1.54058     -4.91960      9.80673         0.003201      0.002158     -0.000242
      1.91799     -1.08913      7.57477        -0.000857      0.000233     -0.000120
      1.97208     -0.55574      4.84794        -0.008997      0.000151      0.000543
     -2.11223      1.02469     12.22145        -0.003172     -0.001947      0.000113
     -5.83520     -1.32004      7.22026         0.001522      0.001065     -0.000602
     -1.69746      6.01246      7.14528         0.003776     -0.001532      0.003545
      3.40329      1.22754      3.49588         0.000681     -0.001982      0.008224
      3.72591      0.90452      6.57483         0.002727     -0.001782     -0.002566
      4.57316      3.38656      6.99516         0.001210     -0.000014      0.000390
     -4.59688     -1.83041      8.14399         0.000848      0.002948      0.002136
     -1.84986     -0.27072      8.20029         0.002491      0.000517      0.002525
     -1.85111     -0.32735     11.35933         0.001679     -0.001724      0.000206
     -0.65213      5.03456      6.36428         0.002004     -0.001068     -0.000676
     -0.61115      1.97995      6.46317         0.004907     -0.001500     -0.001145
     -0.56793      1.98277      3.35342         0.004598      0.000946     -0.002608
      0.73273     -1.93519      8.23062        -0.000031     -0.000620      0.001292
      0.76223     -1.94080     11.44829         0.001890      0.000536      0.001201
      0.92190     -4.98802      8.31314        -0.000387     -0.000527      0.001867
      2.12593      0.27124      3.36383         0.000347     -0.000620      0.002303
      4.96925      1.88383      6.45425         0.002937      0.000609     -0.001674
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26244479 eV

  ML energy  without entropy=     -320.26244479  ML energy(sigma->0) =     -320.26244479

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.75947397 E(eV): -.32026244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      986  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98424   -14.81188   -12.45273     0.62018    -0.51322     0.37127
  in kB     -27.84721   -29.49531   -24.79747     1.23499    -1.02199     0.73932
  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.   -27.847     -29.495     -24.797       1.235      -1.022       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)
 -----------------------------------------------------------------------------------
      2.14774      0.27761      6.56836         0.002593      0.000214      0.000183
     -4.28548      2.34481      9.19110        -0.011194     -0.014884     -0.019469
      1.22026     -1.83842      4.83810        -0.029779      0.013404     -0.000374
      0.20345     -1.64801      5.20531        -0.006768      0.008114     -0.000690
      1.19214     -2.23899      3.82089        -0.008499      0.003011     -0.000042
      1.75000     -2.52277      5.50892        -0.010806      0.001197      0.000425
     -5.04385     -1.76321      9.70617        -0.002062      0.002342      0.000390
     -4.19363     -3.37193      7.79109         0.001435      0.001765      0.001879
     -3.33159     -0.85317      7.88522         0.000118      0.002571      0.002807
     -1.68945      0.08098      9.78944         0.003165      0.001048      0.000861
     -1.71868      1.33262      2.42584         0.001686      0.001084     -0.000619
     -1.66563      1.09491      7.34421         0.003544     -0.001224     -0.000251
     -1.07491      1.91731      4.89373         0.004668     -0.004532     -0.001103
     -0.79413      3.53427      6.96232        -0.000974     -0.001027     -0.002719
     -0.74058     -1.37690      7.75750        -0.000746     -0.001761      0.001596
     -0.51947     -1.05944     11.93765         0.001397      0.000389      0.001264
     -4.64606      1.49856      9.87335         0.021704     -0.007868      0.008579
      0.78897     -3.48747      7.71504        -0.001159     -0.000559      0.000392
      0.86742      5.53728      6.62468         0.002721     -0.003793     -0.003580
      0.78389      1.10845      3.14308         0.002735      0.001909     -0.006526
      0.85300     -1.86010      9.84129         0.000913     -0.000145      0.000644
      0.89925      1.46803      6.61712         0.003995      0.003062      0.001678
      1.54063     -4.91957      9.80673         0.003181      0.002142     -0.000233
      1.91798     -1.08913      7.57477        -0.000846      0.000200     -0.000133
      1.97195     -0.55574      4.84795        -0.008966      0.000195      0.000539
     -2.11228      1.02466     12.22145        -0.003141     -0.001943      0.000126
     -5.83518     -1.32002      7.22026         0.001511      0.001046     -0.000595
     -1.69740      6.01244      7.14534         0.003761     -0.001539      0.003533
      3.40330      1.22751      3.49600         0.000687     -0.001983      0.008172
      3.72595      0.90450      6.57479         0.002719     -0.001792     -0.002544
      4.57318      3.38657      6.99517         0.001188     -0.000022      0.000388
     -4.59687     -1.83038      8.14401         0.000838      0.002923      0.002135
     -1.84983     -0.27072      8.20031         0.002471      0.000514      0.002521
     -1.85110     -0.32737     11.35933         0.001676     -0.001715      0.000206
     -0.65211      5.03455      6.36427         0.002001     -0.001081     -0.000668
     -0.61111      1.97994      6.46316         0.004902     -0.001519     -0.001117
     -0.56789      1.98278      3.35340         0.004596      0.000932     -0.002610
      0.73273     -1.93519      8.23063        -0.000032     -0.000637      0.001286
      0.76224     -1.94080     11.44830         0.001879      0.000515      0.001191
      0.92190     -4.98802      8.31315        -0.000376     -0.000538      0.001865
      2.12593      0.27124      3.36385         0.000350     -0.000606      0.002264
      4.96927      1.88383      6.45424         0.002914      0.000593     -0.001653
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26252076 eV

  ML energy  without entropy=     -320.26252076  ML energy(sigma->0) =     -320.26252076

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.76113000 E(eV): -.32026252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      987  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98548   -14.81372   -12.45190     0.61781    -0.51268     0.37156
  in kB     -27.84968   -29.49899   -24.79583     1.23026    -1.02092     0.73990
  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.   -27.849     -29.499     -24.796       1.230      -1.021       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)
 -----------------------------------------------------------------------------------
      2.14777      0.27761      6.56836         0.002589      0.000197      0.000210
     -4.28571      2.34451      9.19071        -0.010996     -0.014757     -0.019319
      1.21969     -1.83817      4.83810        -0.029740      0.013439     -0.000384
      0.20293     -1.64739      5.20526        -0.006756      0.008119     -0.000691
      1.19149     -2.23877      3.82089        -0.008487      0.003023     -0.000045
      1.74918     -2.52268      5.50895        -0.010796      0.001206      0.000419
     -5.04388     -1.76318      9.70618        -0.002056      0.002318      0.000393
     -4.19361     -3.37190      7.79112         0.001428      0.001753      0.001869
     -3.33159     -0.85313      7.88526         0.000114      0.002553      0.002805
     -1.68941      0.08100      9.78945         0.003151      0.001053      0.000859
     -1.71866      1.33263      2.42583         0.001670      0.001079     -0.000602
     -1.66557      1.09490      7.34421         0.003512     -0.001230     -0.000264
     -1.07484      1.91724      4.89371         0.004699     -0.004538     -0.001095
     -0.79415      3.53426      6.96228        -0.000956     -0.001034     -0.002707
     -0.74059     -1.37693      7.75752        -0.000743     -0.001753      0.001604
     -0.51945     -1.05943     11.93767         0.001391      0.000381      0.001249
     -4.64574      1.49844      9.87348         0.021558     -0.007770      0.008416
      0.78896     -3.48748      7.71505        -0.001174     -0.000569      0.000392
      0.86746      5.53722      6.62463         0.002708     -0.003770     -0.003567
      0.78393      1.10848      3.14298         0.002731      0.001903     -0.006551
      0.85302     -1.86011      9.84130         0.000924     -0.000156      0.000640
      0.89931      1.46808      6.61714         0.003979      0.003030      0.001733
      1.54067     -4.91954      9.80672         0.003161      0.002126     -0.000225
      1.91797     -1.08912      7.57477        -0.000836      0.000167     -0.000146
      1.97182     -0.55574      4.84796        -0.008936      0.000237      0.000536
     -2.11232      1.02463     12.22145        -0.003110     -0.001937      0.000139
     -5.83516     -1.32000      7.22025         0.001500      0.001027     -0.000588
     -1.69735      6.01242      7.14539         0.003746     -0.001546      0.003521
      3.40331      1.22749      3.49612         0.000694     -0.001985      0.008121
      3.72599      0.90447      6.57475         0.002711     -0.001802     -0.002523
      4.57320      3.38657      6.99517         0.001167     -0.000030      0.000387
     -4.59686     -1.83036      8.14402         0.000827      0.002899      0.002134
     -1.84981     -0.27071      8.20033         0.002450      0.000511      0.002518
     -1.85109     -0.32738     11.35933         0.001674     -0.001706      0.000206
     -0.65210      5.03454      6.36426         0.001999     -0.001094     -0.000661
     -0.61107      1.97993      6.46315         0.004898     -0.001537     -0.001089
     -0.56785      1.98279      3.35338         0.004593      0.000918     -0.002612
      0.73273     -1.93520      8.23064        -0.000033     -0.000655      0.001280
      0.76226     -1.94079     11.44831         0.001868      0.000494      0.001181
      0.92189     -4.98803      8.31317        -0.000365     -0.000549      0.001863
      2.12593      0.27123      3.36387         0.000353     -0.000593      0.002225
      4.96929      1.88384      6.45422         0.002890      0.000578     -0.001632
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26259632 eV

  ML energy  without entropy=     -320.26259632  ML energy(sigma->0) =     -320.26259632

      MLFF:  cpu time      0.0100: real time      0.0166
     LOOP+:  cpu time      0.0100: real time      0.0166

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.76278572 E(eV): -.32026260E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      988  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98670   -14.81554   -12.45107     0.61545    -0.51214     0.37184
  in kB     -27.85211   -29.50260   -24.79418     1.22556    -1.01985     0.74046
  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.   -27.852     -29.503     -24.794       1.226      -1.020       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)
 -----------------------------------------------------------------------------------
      2.14779      0.27761      6.56836         0.002585      0.000179      0.000237
     -4.28594      2.34422      9.19033        -0.010802     -0.014632     -0.019172
      1.21912     -1.83792      4.83809        -0.029700      0.013474     -0.000394
      0.20241     -1.64678      5.20521        -0.006744      0.008124     -0.000691
      1.19084     -2.23854      3.82089        -0.008476      0.003035     -0.000048
      1.74835     -2.52260      5.50899        -0.010787      0.001215      0.000414
     -5.04391     -1.76315      9.70618        -0.002051      0.002295      0.000396
     -4.19358     -3.37188      7.79115         0.001422      0.001742      0.001859
     -3.33159     -0.85309      7.88530         0.000110      0.002534      0.002804
     -1.68936      0.08101      9.78947         0.003137      0.001057      0.000858
     -1.71863      1.33265      2.42582         0.001654      0.001073     -0.000585
     -1.66552      1.09488      7.34420         0.003480     -0.001235     -0.000277
     -1.07478      1.91718      4.89369         0.004730     -0.004544     -0.001088
     -0.79416      3.53424      6.96224        -0.000938     -0.001040     -0.002695
     -0.74060     -1.37695      7.75754        -0.000740     -0.001744      0.001613
     -0.51943     -1.05943     11.93769         0.001385      0.000372      0.001235
     -4.64543      1.49832      9.87362         0.021413     -0.007674      0.008255
      0.78894     -3.48749      7.71505        -0.001189     -0.000579      0.000391
      0.86750      5.53717      6.62458         0.002695     -0.003747     -0.003554
      0.78397      1.10851      3.14289         0.002727      0.001896     -0.006576
      0.85303     -1.86011      9.84131         0.000935     -0.000166      0.000636
      0.89937      1.46812      6.61716         0.003964      0.002999      0.001787
      1.54072     -4.91950      9.80672         0.003141      0.002111     -0.000217
      1.91796     -1.08912      7.57477        -0.000826      0.000134     -0.000159
      1.97169     -0.55574      4.84796        -0.008905      0.000280      0.000533
     -2.11237      1.02461     12.22145        -0.003080     -0.001931      0.000150
     -5.83513     -1.31999      7.22024         0.001489      0.001008     -0.000581
     -1.69729      6.01239      7.14544         0.003731     -0.001554      0.003509
      3.40332      1.22746      3.49624         0.000700     -0.001986      0.008069
      3.72603      0.90445      6.57471         0.002703     -0.001811     -0.002502
      4.57322      3.38657      6.99518         0.001146     -0.000038      0.000386
     -4.59686     -1.83034      8.14404         0.000817      0.002874      0.002133
     -1.84979     -0.27071      8.20035         0.002430      0.000508      0.002514
     -1.85107     -0.32740     11.35934         0.001671     -0.001697      0.000205
     -0.65208      5.03453      6.36426         0.001996     -0.001107     -0.000653
     -0.61103      1.97991      6.46314         0.004893     -0.001556     -0.001061
     -0.56782      1.98279      3.35336         0.004591      0.000904     -0.002614
      0.73273     -1.93520      8.23065        -0.000034     -0.000672      0.001274
      0.76227     -1.94079     11.44832         0.001858      0.000473      0.001171
      0.92189     -4.98803      8.31318        -0.000354     -0.000559      0.001861
      2.12594      0.27122      3.36389         0.000357     -0.000579      0.002186
      4.96932      1.88384      6.45421         0.002867      0.000563     -0.001611
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26267148 eV

  ML energy  without entropy=     -320.26267148  ML energy(sigma->0) =     -320.26267148

      MLFF:  cpu time      0.0101: real time      0.0145
     LOOP+:  cpu time      0.0101: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.76444114 E(eV): -.32026267E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      989  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98789   -14.81732   -12.45024     0.61310    -0.51160     0.37212
  in kB     -27.85448   -29.50616   -24.79252     1.22089    -1.01877     0.74101
  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.   -27.854     -29.506     -24.792       1.221      -1.019       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)
 -----------------------------------------------------------------------------------
      2.14781      0.27761      6.56837         0.002580      0.000162      0.000264
     -4.28616      2.34393      9.18995        -0.010609     -0.014508     -0.019025
      1.21855     -1.83766      4.83809        -0.029661      0.013509     -0.000404
      0.20189     -1.64616      5.20515        -0.006732      0.008127     -0.000691
      1.19018     -2.23831      3.82089        -0.008464      0.003047     -0.000052
      1.74752     -2.52251      5.50902        -0.010777      0.001224      0.000408
     -5.04394     -1.76311      9.70619        -0.002045      0.002272      0.000399
     -4.19356     -3.37185      7.79117         0.001415      0.001731      0.001850
     -3.33159     -0.85306      7.88534         0.000106      0.002516      0.002802
     -1.68931      0.08103      9.78948         0.003123      0.001061      0.000856
     -1.71861      1.33267      2.42581         0.001638      0.001068     -0.000568
     -1.66547      1.09486      7.34420         0.003448     -0.001240     -0.000290
     -1.07471      1.91711      4.89368         0.004760     -0.004550     -0.001081
     -0.79418      3.53423      6.96220        -0.000920     -0.001046     -0.002683
     -0.74062     -1.37698      7.75757        -0.000737     -0.001736      0.001621
     -0.51941     -1.05942     11.93771         0.001380      0.000364      0.001221
     -4.64511      1.49821      9.87375         0.021270     -0.007579      0.008096
      0.78893     -3.48750      7.71506        -0.001204     -0.000589      0.000391
      0.86754      5.53711      6.62453         0.002682     -0.003724     -0.003540
      0.78401      1.10854      3.14280         0.002723      0.001889     -0.006600
      0.85304     -1.86011      9.84132         0.000945     -0.000176      0.000632
      0.89943      1.46817      6.61718         0.003948      0.002969      0.001842
      1.54077     -4.91947      9.80671         0.003121      0.002095     -0.000208
      1.91794     -1.08911      7.57477        -0.000815      0.000101     -0.000172
      1.97156     -0.55574      4.84797        -0.008875      0.000322      0.000530
     -2.11242      1.02458     12.22146        -0.003050     -0.001923      0.000161
     -5.83511     -1.31997      7.22023         0.001478      0.000989     -0.000574
     -1.69724      6.01237      7.14549         0.003715     -0.001560      0.003497
      3.40332      1.22743      3.49636         0.000707     -0.001988      0.008018
      3.72607      0.90442      6.57468         0.002696     -0.001821     -0.002481
      4.57324      3.38657      6.99519         0.001126     -0.000046      0.000384
     -4.59685     -1.83031      8.14406         0.000806      0.002850      0.002132
     -1.84977     -0.27070      8.20038         0.002409      0.000505      0.002511
     -1.85106     -0.32741     11.35934         0.001668     -0.001688      0.000205
     -0.65206      5.03452      6.36425         0.001994     -0.001119     -0.000646
     -0.61099      1.97990      6.46313         0.004888     -0.001574     -0.001034
     -0.56778      1.98280      3.35334         0.004588      0.000890     -0.002616
      0.73273     -1.93521      8.23066        -0.000034     -0.000688      0.001268
      0.76229     -1.94078     11.44833         0.001847      0.000452      0.001162
      0.92189     -4.98803      8.31320        -0.000343     -0.000570      0.001859
      2.12594      0.27122      3.36391         0.000361     -0.000566      0.002147
      4.96934      1.88385      6.45420         0.002844      0.000548     -0.001590
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26274625 eV

  ML energy  without entropy=     -320.26274625  ML energy(sigma->0) =     -320.26274625

      MLFF:  cpu time      0.0100: real time      0.0177
     LOOP+:  cpu time      0.0100: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.76609624 E(eV): -.32026275E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      990  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98906   -14.81908   -12.44940     0.61077    -0.51106     0.37238
  in kB     -27.85681   -29.50966   -24.79085     1.21625    -1.01770     0.74154
  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.   -27.857     -29.510     -24.791       1.216      -1.018       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)
 -----------------------------------------------------------------------------------
      2.14783      0.27762      6.56837         0.002576      0.000145      0.000290
     -4.28638      2.34364      9.18957        -0.010419     -0.014385     -0.018881
      1.21798     -1.83741      4.83808        -0.029621      0.013543     -0.000415
      0.20137     -1.64554      5.20510        -0.006720      0.008130     -0.000691
      1.18953     -2.23808      3.82088        -0.008452      0.003059     -0.000055
      1.74669     -2.52242      5.50906        -0.010767      0.001232      0.000403
     -5.04397     -1.76308      9.70619        -0.002039      0.002248      0.000402
     -4.19354     -3.37183      7.79120         0.001409      0.001720      0.001840
     -3.33159     -0.85302      7.88538         0.000102      0.002497      0.002801
     -1.68927      0.08104      9.78949         0.003109      0.001066      0.000854
     -1.71858      1.33268      2.42580         0.001622      0.001062     -0.000551
     -1.66542      1.09485      7.34420         0.003417     -0.001245     -0.000303
     -1.07465      1.91705      4.89366         0.004791     -0.004556     -0.001074
     -0.79419      3.53421      6.96216        -0.000903     -0.001052     -0.002671
     -0.74063     -1.37700      7.75759        -0.000734     -0.001728      0.001630
     -0.51939     -1.05941     11.93772         0.001374      0.000356      0.001207
     -4.64479      1.49809      9.87387         0.021127     -0.007485      0.007939
      0.78891     -3.48750      7.71506        -0.001218     -0.000598      0.000391
      0.86758      5.53706      6.62448         0.002669     -0.003701     -0.003527
      0.78405      1.10856      3.14271         0.002719      0.001883     -0.006625
      0.85305     -1.86011      9.84133         0.000955     -0.000187      0.000628
      0.89949      1.46821      6.61720         0.003932      0.002938      0.001896
      1.54081     -4.91944      9.80671         0.003101      0.002080     -0.000200
      1.91793     -1.08911      7.57477        -0.000805      0.000069     -0.000184
      1.97143     -0.55573      4.84798        -0.008845      0.000363      0.000527
     -2.11246      1.02455     12.22146        -0.003021     -0.001915      0.000171
     -5.83509     -1.31996      7.22022         0.001467      0.000971     -0.000567
     -1.69718      6.01235      7.14554         0.003701     -0.001567      0.003484
      3.40333      1.22740      3.49648         0.000713     -0.001989      0.007967
      3.72611      0.90440      6.57464         0.002688     -0.001830     -0.002460
      4.57326      3.38657      6.99519         0.001105     -0.000054      0.000383
     -4.59684     -1.83029      8.14408         0.000796      0.002826      0.002130
     -1.84975     -0.27070      8.20040         0.002389      0.000502      0.002507
     -1.85105     -0.32742     11.35934         0.001665     -0.001678      0.000205
     -0.65205      5.03451      6.36425         0.001991     -0.001132     -0.000639
     -0.61095      1.97989      6.46312         0.004884     -0.001592     -0.001006
     -0.56774      1.98281      3.35332         0.004586      0.000877     -0.002617
      0.73273     -1.93521      8.23067        -0.000035     -0.000705      0.001262
      0.76230     -1.94078     11.44834         0.001837      0.000431      0.001152
      0.92188     -4.98804      8.31321        -0.000332     -0.000580      0.001857
      2.12594      0.27121      3.36393         0.000365     -0.000552      0.002108
      4.96937      1.88386      6.45418         0.002822      0.000532     -0.001570
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26282064 eV

  ML energy  without entropy=     -320.26282064  ML energy(sigma->0) =     -320.26282064

      MLFF:  cpu time      0.0101: real time      0.0145
     LOOP+:  cpu time      0.0101: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.76775105 E(eV): -.32026282E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      991  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99021   -14.82081   -12.44856     0.60846    -0.51052     0.37264
  in kB     -27.85910   -29.51310   -24.78918     1.21165    -1.01662     0.74206
  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.   -27.859     -29.513     -24.789       1.212      -1.017       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)
 -----------------------------------------------------------------------------------
      2.14785      0.27762      6.56837         0.002572      0.000128      0.000317
     -4.28660      2.34335      9.18920        -0.010232     -0.014263     -0.018738
      1.21740     -1.83715      4.83807        -0.029580      0.013577     -0.000425
      0.20085     -1.64491      5.20505        -0.006709      0.008132     -0.000690
      1.18888     -2.23785      3.82088        -0.008441      0.003070     -0.000059
      1.74586     -2.52232      5.50909        -0.010757      0.001240      0.000398
     -5.04400     -1.76304      9.70620        -0.002034      0.002226      0.000405
     -4.19352     -3.37180      7.79123         0.001403      0.001709      0.001830
     -3.33158     -0.85298      7.88543         0.000098      0.002479      0.002800
     -1.68922      0.08106      9.78950         0.003096      0.001070      0.000853
     -1.71856      1.33270      2.42579         0.001607      0.001057     -0.000535
     -1.66537      1.09483      7.34419         0.003386     -0.001250     -0.000316
     -1.07458      1.91698      4.89365         0.004821     -0.004562     -0.001066
     -0.79421      3.53420      6.96212        -0.000886     -0.001057     -0.002659
     -0.74064     -1.37703      7.75761        -0.000731     -0.001720      0.001638
     -0.51936     -1.05941     11.93774         0.001368      0.000348      0.001192
     -4.64448      1.49798      9.87400         0.020986     -0.007393      0.007785
      0.78889     -3.48751      7.71507        -0.001232     -0.000607      0.000391
      0.86762      5.53700      6.62442         0.002656     -0.003679     -0.003514
      0.78408      1.10859      3.14261         0.002715      0.001876     -0.006649
      0.85307     -1.86011      9.84134         0.000965     -0.000197      0.000624
      0.89954      1.46826      6.61723         0.003916      0.002908      0.001950
      1.54086     -4.91941      9.80671         0.003082      0.002064     -0.000192
      1.91792     -1.08911      7.57476        -0.000795      0.000038     -0.000196
      1.97130     -0.55573      4.84799        -0.008815      0.000404      0.000524
     -2.11251      1.02452     12.22146        -0.002992     -0.001906      0.000179
     -5.83507     -1.31994      7.22021         0.001457      0.000952     -0.000560
     -1.69713      6.01233      7.14559         0.003686     -0.001574      0.003472
      3.40334      1.22737      3.49659         0.000720     -0.001989      0.007916
      3.72615      0.90437      6.57460         0.002681     -0.001840     -0.002439
      4.57327      3.38657      6.99520         0.001085     -0.000061      0.000382
     -4.59683     -1.83026      8.14409         0.000785      0.002802      0.002129
     -1.84973     -0.27069      8.20042         0.002369      0.000499      0.002503
     -1.85103     -0.32744     11.35934         0.001663     -0.001668      0.000204
     -0.65203      5.03450      6.36424         0.001989     -0.001144     -0.000631
     -0.61091      1.97988      6.46311         0.004879     -0.001610     -0.000978
     -0.56770      1.98282      3.35329         0.004583      0.000863     -0.002619
      0.73273     -1.93522      8.23068        -0.000036     -0.000722      0.001256
      0.76232     -1.94077     11.44835         0.001827      0.000411      0.001143
      0.92188     -4.98804      8.31323        -0.000321     -0.000590      0.001855
      2.12595      0.27121      3.36395         0.000369     -0.000538      0.002070
      4.96939      1.88386      6.45417         0.002800      0.000517     -0.001550
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26289464 eV

  ML energy  without entropy=     -320.26289464  ML energy(sigma->0) =     -320.26289464

      MLFF:  cpu time      0.0110: real time      0.0119
     LOOP+:  cpu time      0.0110: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.76940555 E(eV): -.32026289E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      992  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99132   -14.82245   -12.44768     0.60614    -0.51001     0.37292
  in kB     -27.86132   -29.51638   -24.78743     1.20703    -1.01559     0.74260
  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.   -27.861     -29.516     -24.787       1.207      -1.016       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)
 -----------------------------------------------------------------------------------
      2.14788      0.27762      6.56837         0.002568      0.000112      0.000343
     -4.28682      2.34307      9.18882        -0.010047     -0.014143     -0.018597
      1.21683     -1.83690      4.83806        -0.029540      0.013610     -0.000436
      0.20033     -1.64429      5.20499        -0.006702      0.008146     -0.000695
      1.18823     -2.23762      3.82088        -0.008429      0.003082     -0.000062
      1.74503     -2.52223      5.50912        -0.010748      0.001248      0.000390
     -5.04403     -1.76301      9.70620        -0.002028      0.002203      0.000408
     -4.19350     -3.37178      7.79126         0.001396      0.001698      0.001820
     -3.33158     -0.85295      7.88547         0.000096      0.002462      0.002802
     -1.68918      0.08107      9.78952         0.003082      0.001074      0.000851
     -1.71853      1.33271      2.42578         0.001591      0.001051     -0.000518
     -1.66532      1.09481      7.34419         0.003354     -0.001255     -0.000328
     -1.07451      1.91692      4.89363         0.004851     -0.004568     -0.001059
     -0.79422      3.53418      6.96208        -0.000869     -0.001063     -0.002647
     -0.74065     -1.37705      7.75763        -0.000728     -0.001711      0.001646
     -0.51934     -1.05940     11.93776         0.001362      0.000340      0.001179
     -4.64417      1.49786      9.87412         0.020845     -0.007302      0.007632
      0.78888     -3.48752      7.71508        -0.001245     -0.000616      0.000391
      0.86766      5.53695      6.62437         0.002644     -0.003656     -0.003501
      0.78412      1.10862      3.14252         0.002711      0.001870     -0.006672
      0.85308     -1.86011      9.84134         0.000975     -0.000207      0.000620
      0.89960      1.46830      6.61725         0.003901      0.002877      0.002004
      1.54091     -4.91938      9.80670         0.003063      0.002049     -0.000183
      1.91791     -1.08910      7.57476        -0.000785      0.000007     -0.000209
      1.97117     -0.55573      4.84800        -0.008786      0.000445      0.000521
     -2.11255      1.02449     12.22146        -0.002958     -0.001909      0.000193
     -5.83505     -1.31993      7.22020         0.001446      0.000934     -0.000553
     -1.69707      6.01231      7.14564         0.003671     -0.001580      0.003460
      3.40335      1.22734      3.49671         0.000726     -0.001990      0.007866
      3.72619      0.90435      6.57457         0.002673     -0.001849     -0.002419
      4.57329      3.38656      6.99520         0.001065     -0.000069      0.000381
     -4.59683     -1.83024      8.14411         0.000775      0.002778      0.002128
     -1.84971     -0.27069      8.20044         0.002349      0.000496      0.002500
     -1.85102     -0.32745     11.35934         0.001660     -0.001658      0.000204
     -0.65201      5.03450      6.36424         0.001986     -0.001156     -0.000624
     -0.61087      1.97987      6.46310         0.004874     -0.001627     -0.000951
     -0.56767      1.98283      3.35327         0.004581      0.000850     -0.002620
      0.73273     -1.93522      8.23070        -0.000037     -0.000738      0.001250
      0.76233     -1.94077     11.44836         0.001817      0.000390      0.001133
      0.92188     -4.98805      8.31324        -0.000310     -0.000599      0.001852
      2.12595      0.27120      3.36396         0.000373     -0.000524      0.002032
      4.96942      1.88387      6.45416         0.002778      0.000502     -0.001529
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26296828 eV

  ML energy  without entropy=     -320.26296828  ML energy(sigma->0) =     -320.26296828

      MLFF:  cpu time      0.0099: real time      0.0192
     LOOP+:  cpu time      0.0099: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.77105974 E(eV): -.32026297E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      993  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99241   -14.82412   -12.44684     0.60387    -0.50947     0.37316
  in kB     -27.86348   -29.51969   -24.78574     1.20250    -1.01452     0.74308
  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.   -27.863     -29.520     -24.786       1.202      -1.015       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)
 -----------------------------------------------------------------------------------
      2.14790      0.27762      6.56837         0.002564      0.000095      0.000369
     -4.28703      2.34278      9.18845        -0.009864     -0.014024     -0.018458
      1.21626     -1.83664      4.83806        -0.029502      0.013644     -0.000447
      0.19981     -1.64367      5.20494        -0.006687      0.008149     -0.000695
      1.18757     -2.23739      3.82087        -0.008417      0.003093     -0.000065
      1.74420     -2.52214      5.50915        -0.010737      0.001255      0.000385
     -5.04406     -1.76298      9.70621        -0.002023      0.002180      0.000411
     -4.19348     -3.37175      7.79128         0.001390      0.001687      0.001811
     -3.33158     -0.85291      7.88551         0.000092      0.002444      0.002800
     -1.68913      0.08109      9.78953         0.003068      0.001078      0.000849
     -1.71851      1.33273      2.42578         0.001576      0.001046     -0.000502
     -1.66527      1.09479      7.34418         0.003323     -0.001260     -0.000341
     -1.07444      1.91685      4.89362         0.004880     -0.004574     -0.001051
     -0.79424      3.53417      6.96204        -0.000852     -0.001068     -0.002635
     -0.74066     -1.37708      7.75766        -0.000725     -0.001703      0.001654
     -0.51932     -1.05940     11.93778         0.001356      0.000331      0.001165
     -4.64386      1.49775      9.87424         0.020706     -0.007213      0.007481
      0.78886     -3.48753      7.71508        -0.001258     -0.000625      0.000390
      0.86770      5.53689      6.62432         0.002631     -0.003634     -0.003489
      0.78416      1.10865      3.14242         0.002707      0.001863     -0.006695
      0.85309     -1.86012      9.84135         0.000985     -0.000218      0.000616
      0.89966      1.46834      6.61728         0.003885      0.002848      0.002057
      1.54095     -4.91935      9.80670         0.003044      0.002033     -0.000175
      1.91789     -1.08910      7.57476        -0.000775     -0.000024     -0.000221
      1.97104     -0.55573      4.84800        -0.008758      0.000485      0.000518
     -2.11260      1.02447     12.22146        -0.002929     -0.001899      0.000200
     -5.83503     -1.31991      7.22019         0.001435      0.000916     -0.000547
     -1.69702      6.01228      7.14569         0.003657     -0.001586      0.003448
      3.40336      1.22732      3.49683         0.000732     -0.001991      0.007815
      3.72623      0.90432      6.57453         0.002666     -0.001858     -0.002398
      4.57331      3.38656      6.99521         0.001045     -0.000076      0.000380
     -4.59682     -1.83021      8.14413         0.000764      0.002754      0.002127
     -1.84969     -0.27069      8.20046         0.002329      0.000493      0.002496
     -1.85100     -0.32747     11.35934         0.001657     -0.001648      0.000204
     -0.65200      5.03449      6.36423         0.001984     -0.001168     -0.000617
     -0.61083      1.97985      6.46309         0.004869     -0.001645     -0.000923
     -0.56763      1.98283      3.35325         0.004579      0.000836     -0.002621
      0.73273     -1.93523      8.23071        -0.000037     -0.000754      0.001244
      0.76235     -1.94076     11.44837         0.001806      0.000369      0.001124
      0.92187     -4.98805      8.31326        -0.000298     -0.000608      0.001850
      2.12595      0.27120      3.36398         0.000377     -0.000510      0.001994
      4.96944      1.88387      6.45414         0.002754      0.000486     -0.001509
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26304155 eV

  ML energy  without entropy=     -320.26304155  ML energy(sigma->0) =     -320.26304155

      MLFF:  cpu time      0.0102: real time      0.0138
     LOOP+:  cpu time      0.0102: real time      0.0138

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.77271369 E(eV): -.32026304E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      994  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99349   -14.82575   -12.44599     0.60160    -0.50894     0.37340
  in kB     -27.86563   -29.52295   -24.78405     1.19798    -1.01346     0.74356
  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.   -27.865     -29.523     -24.784       1.198      -1.013       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)
 -----------------------------------------------------------------------------------
      2.14792      0.27762      6.56837         0.002560      0.000079      0.000395
     -4.28724      2.34250      9.18808        -0.009683     -0.013906     -0.018320
      1.21569     -1.83638      4.83805        -0.029465      0.013677     -0.000458
      0.19929     -1.64304      5.20489        -0.006674      0.008150     -0.000695
      1.18692     -2.23715      3.82087        -0.008405      0.003105     -0.000068
      1.74337     -2.52204      5.50919        -0.010726      0.001263      0.000381
     -5.04409     -1.76294      9.70622        -0.002018      0.002157      0.000413
     -4.19346     -3.37172      7.79131         0.001384      0.001676      0.001801
     -3.33158     -0.85287      7.88555         0.000088      0.002425      0.002799
     -1.68909      0.08110      9.78954         0.003055      0.001083      0.000847
     -1.71848      1.33274      2.42577         0.001561      0.001040     -0.000486
     -1.66522      1.09477      7.34418         0.003292     -0.001265     -0.000353
     -1.07438      1.91679      4.89360         0.004910     -0.004580     -0.001043
     -0.79425      3.53415      6.96200        -0.000835     -0.001074     -0.002623
     -0.74067     -1.37710      7.75768        -0.000722     -0.001695      0.001662
     -0.51930     -1.05939     11.93780         0.001351      0.000323      0.001151
     -4.64355      1.49764      9.87436         0.020568     -0.007125      0.007333
      0.78884     -3.48754      7.71509        -0.001271     -0.000634      0.000390
      0.86773      5.53684      6.62427         0.002619     -0.003611     -0.003476
      0.78420      1.10867      3.14233         0.002703      0.001857     -0.006718
      0.85311     -1.86012      9.84136         0.000995     -0.000228      0.000612
      0.89972      1.46839      6.61730         0.003870      0.002818      0.002110
      1.54100     -4.91932      9.80670         0.003025      0.002018     -0.000167
      1.91788     -1.08910      7.57476        -0.000765     -0.000055     -0.000233
      1.97091     -0.55572      4.84801        -0.008729      0.000524      0.000515
     -2.11264      1.02444     12.22146        -0.002901     -0.001890      0.000208
     -5.83500     -1.31990      7.22019         0.001425      0.000899     -0.000540
     -1.69697      6.01226      7.14574         0.003642     -0.001592      0.003436
      3.40337      1.22729      3.49695         0.000739     -0.001991      0.007765
      3.72627      0.90430      6.57449         0.002658     -0.001867     -0.002378
      4.57332      3.38656      6.99521         0.001025     -0.000084      0.000379
     -4.59681     -1.83019      8.14415         0.000754      0.002731      0.002126
     -1.84967     -0.27068      8.20048         0.002310      0.000490      0.002492
     -1.85099     -0.32748     11.35935         0.001654     -0.001638      0.000204
     -0.65198      5.03448      6.36423         0.001981     -0.001179     -0.000611
     -0.61079      1.97984      6.46308         0.004864     -0.001662     -0.000896
     -0.56759      1.98284      3.35323         0.004576      0.000823     -0.002623
      0.73273     -1.93523      8.23072        -0.000038     -0.000770      0.001238
      0.76237     -1.94076     11.44838         0.001796      0.000349      0.001115
      0.92187     -4.98806      8.31327        -0.000287     -0.000617      0.001848
      2.12595      0.27119      3.36400         0.000382     -0.000496      0.001956
      4.96946      1.88387      6.45413         0.002733      0.000471     -0.001489
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26311446 eV

  ML energy  without entropy=     -320.26311446  ML energy(sigma->0) =     -320.26311446

      MLFF:  cpu time      0.0107: real time      0.0126
     LOOP+:  cpu time      0.0107: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.77436734 E(eV): -.32026311E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      995  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99454   -14.82736   -12.44513     0.59934    -0.50840     0.37363
  in kB     -27.86774   -29.52614   -24.78235     1.19349    -1.01240     0.74402
  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.   -27.868     -29.526     -24.782       1.193      -1.012       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)
 -----------------------------------------------------------------------------------
      2.14794      0.27763      6.56838         0.002556      0.000063      0.000421
     -4.28744      2.34222      9.18772        -0.009505     -0.013790     -0.018184
      1.21512     -1.83612      4.83804        -0.029426      0.013709     -0.000469
      0.19877     -1.64241      5.20483        -0.006662      0.008152     -0.000695
      1.18626     -2.23692      3.82087        -0.008394      0.003116     -0.000071
      1.74253     -2.52195      5.50922        -0.010714      0.001271      0.000377
     -5.04412     -1.76291      9.70622        -0.002013      0.002135      0.000416
     -4.19344     -3.37170      7.79134         0.001377      0.001665      0.001792
     -3.33158     -0.85284      7.88559         0.000083      0.002407      0.002797
     -1.68904      0.08112      9.78955         0.003041      0.001087      0.000846
     -1.71846      1.33276      2.42576         0.001546      0.001035     -0.000469
     -1.66517      1.09476      7.34418         0.003261     -0.001269     -0.000365
     -1.07431      1.91672      4.89358         0.004939     -0.004585     -0.001035
     -0.79426      3.53414      6.96196        -0.000819     -0.001079     -0.002611
     -0.74068     -1.37713      7.75770        -0.000719     -0.001687      0.001670
     -0.51928     -1.05939     11.93781         0.001345      0.000315      0.001137
     -4.64324      1.49753      9.87448         0.020431     -0.007038      0.007186
      0.78883     -3.48754      7.71509        -0.001283     -0.000642      0.000390
      0.86777      5.53678      6.62422         0.002606     -0.003589     -0.003463
      0.78424      1.10870      3.14223         0.002700      0.001851     -0.006741
      0.85312     -1.86012      9.84137         0.001004     -0.000238      0.000608
      0.89977      1.46843      6.61733         0.003855      0.002788      0.002163
      1.54104     -4.91929      9.80669         0.003006      0.002002     -0.000159
      1.91787     -1.08910      7.57476        -0.000755     -0.000085     -0.000245
      1.97078     -0.55572      4.84802        -0.008701      0.000563      0.000511
     -2.11269      1.02441     12.22147        -0.002872     -0.001881      0.000215
     -5.83498     -1.31988      7.22018         0.001414      0.000881     -0.000534
     -1.69691      6.01224      7.14579         0.003628     -0.001598      0.003424
      3.40338      1.22726      3.49706         0.000745     -0.001991      0.007716
      3.72631      0.90427      6.57446         0.002651     -0.001876     -0.002358
      4.57334      3.38656      6.99522         0.001006     -0.000092      0.000378
     -4.59681     -1.83017      8.14416         0.000744      0.002707      0.002125
     -1.84965     -0.27068      8.20050         0.002290      0.000487      0.002489
     -1.85098     -0.32749     11.35935         0.001651     -0.001628      0.000203
     -0.65196      5.03447      6.36422         0.001979     -0.001190     -0.000604
     -0.61075      1.97983      6.46308         0.004859     -0.001678     -0.000868
     -0.56755      1.98285      3.35321         0.004574      0.000809     -0.002624
      0.73273     -1.93524      8.23073        -0.000038     -0.000785      0.001233
      0.76238     -1.94076     11.44839         0.001786      0.000328      0.001105
      0.92187     -4.98806      8.31329        -0.000275     -0.000625      0.001845
      2.12596      0.27119      3.36402         0.000386     -0.000482      0.001918
      4.96949      1.88388      6.45412         0.002712      0.000456     -0.001469
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26318701 eV

  ML energy  without entropy=     -320.26318701  ML energy(sigma->0) =     -320.26318701

      MLFF:  cpu time      0.0101: real time      0.0170
     LOOP+:  cpu time      0.0101: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.77602069 E(eV): -.32026319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      996  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99558   -14.82895   -12.44428     0.59710    -0.50787     0.37385
  in kB     -27.86979   -29.52932   -24.78064     1.18902    -1.01133     0.74447
  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.   -27.870     -29.529     -24.781       1.189      -1.011       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)
 -----------------------------------------------------------------------------------
      2.14797      0.27763      6.56838         0.002552      0.000048      0.000447
     -4.28764      2.34194      9.18735        -0.009330     -0.013675     -0.018049
      1.21454     -1.83585      4.83803        -0.029386      0.013739     -0.000479
      0.19825     -1.64178      5.20478        -0.006651      0.008158     -0.000696
      1.18561     -2.23668      3.82086        -0.008382      0.003127     -0.000074
      1.74170     -2.52185      5.50925        -0.010704      0.001279      0.000372
     -5.04415     -1.76288      9.70623        -0.002007      0.002112      0.000419
     -4.19342     -3.37167      7.79136         0.001371      0.001655      0.001782
     -3.33158     -0.85280      7.88563         0.000079      0.002386      0.002796
     -1.68900      0.08113      9.78957         0.003028      0.001091      0.000844
     -1.71844      1.33278      2.42575         0.001531      0.001029     -0.000453
     -1.66512      1.09474      7.34417         0.003231     -0.001274     -0.000377
     -1.07424      1.91666      4.89357         0.004968     -0.004591     -0.001028
     -0.79428      3.53412      6.96193        -0.000803     -0.001084     -0.002600
     -0.74069     -1.37715      7.75773        -0.000716     -0.001679      0.001677
     -0.51926     -1.05938     11.93783         0.001339      0.000307      0.001124
     -4.64293      1.49742      9.87460         0.020295     -0.006952      0.007042
      0.78881     -3.48755      7.71510        -0.001295     -0.000650      0.000389
      0.86781      5.53673      6.62417         0.002594     -0.003567     -0.003451
      0.78428      1.10873      3.14214         0.002696      0.001845     -0.006763
      0.85313     -1.86012      9.84138         0.001014     -0.000248      0.000604
      0.89983      1.46847      6.61736         0.003840      0.002759      0.002216
      1.54109     -4.91926      9.80669         0.002988      0.001987     -0.000151
      1.91786     -1.08910      7.57475        -0.000745     -0.000115     -0.000256
      1.97066     -0.55571      4.84803        -0.008673      0.000602      0.000508
     -2.11273      1.02438     12.22147        -0.002844     -0.001872      0.000222
     -5.83496     -1.31987      7.22017         0.001404      0.000864     -0.000527
     -1.69686      6.01222      7.14585         0.003614     -0.001603      0.003411
      3.40340      1.22723      3.49718         0.000751     -0.001991      0.007666
      3.72634      0.90424      6.57442         0.002644     -0.001885     -0.002338
      4.57336      3.38656      6.99522         0.000987     -0.000099      0.000376
     -4.59680     -1.83014      8.14418         0.000734      0.002684      0.002124
     -1.84963     -0.27067      8.20052         0.002271      0.000484      0.002486
     -1.85096     -0.32751     11.35935         0.001649     -0.001618      0.000203
     -0.65195      5.03446      6.36422         0.001976     -0.001201     -0.000597
     -0.61071      1.97981      6.46307         0.004854     -0.001695     -0.000841
     -0.56751      1.98286      3.35319         0.004572      0.000796     -0.002625
      0.73273     -1.93524      8.23074        -0.000039     -0.000800      0.001227
      0.76240     -1.94075     11.44840         0.001776      0.000308      0.001096
      0.92186     -4.98807      8.31330        -0.000263     -0.000634      0.001843
      2.12596      0.27119      3.36403         0.000391     -0.000468      0.001881
      4.96951      1.88388      6.45410         0.002692      0.000442     -0.001449
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26325922 eV

  ML energy  without entropy=     -320.26325922  ML energy(sigma->0) =     -320.26325922

      MLFF:  cpu time      0.0101: real time      0.0156
     LOOP+:  cpu time      0.0101: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.77767374 E(eV): -.32026326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      997  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99659   -14.83049   -12.44342     0.59487    -0.50734     0.37407
  in kB     -27.87180   -29.53239   -24.77893     1.18458    -1.01027     0.74490
  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.   -27.872     -29.532     -24.779       1.185      -1.010       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)
 -----------------------------------------------------------------------------------
      2.14799      0.27763      6.56838         0.002547      0.000032      0.000472
     -4.28784      2.34167      9.18699        -0.009156     -0.013561     -0.017916
      1.21397     -1.83559      4.83803        -0.029344      0.013768     -0.000488
      0.19773     -1.64115      5.20473        -0.006641      0.008162     -0.000697
      1.18496     -2.23644      3.82086        -0.008370      0.003138     -0.000077
      1.74086     -2.52176      5.50928        -0.010693      0.001288      0.000366
     -5.04418     -1.76284      9.70623        -0.002002      0.002090      0.000421
     -4.19340     -3.37165      7.79139         0.001365      0.001644      0.001773
     -3.33157     -0.85276      7.88567         0.000075      0.002369      0.002795
     -1.68895      0.08115      9.78958         0.003014      0.001095      0.000842
     -1.71841      1.33279      2.42574         0.001516      0.001024     -0.000437
     -1.66507      1.09472      7.34417         0.003200     -0.001278     -0.000389
     -1.07417      1.91659      4.89355         0.004997     -0.004596     -0.001020
     -0.79429      3.53411      6.96189        -0.000787     -0.001089     -0.002588
     -0.74070     -1.37718      7.75775        -0.000713     -0.001671      0.001685
     -0.51925     -1.05938     11.93785         0.001333      0.000299      0.001110
     -4.64263      1.49731      9.87471         0.020160     -0.006868      0.006899
      0.78879     -3.48756      7.71510        -0.001307     -0.000658      0.000389
      0.86785      5.53668      6.62412         0.002582     -0.003545     -0.003439
      0.78432      1.10876      3.14204         0.002692      0.001839     -0.006785
      0.85315     -1.86013      9.84139         0.001023     -0.000259      0.000600
      0.89989      1.46852      6.61738         0.003824      0.002730      0.002268
      1.54113     -4.91923      9.80669         0.002970      0.001971     -0.000143
      1.91785     -1.08910      7.57475        -0.000735     -0.000144     -0.000268
      1.97053     -0.55571      4.84803        -0.008646      0.000640      0.000505
     -2.11278      1.02436     12.22147        -0.002816     -0.001864      0.000228
     -5.83494     -1.31986      7.22016         0.001393      0.000846     -0.000521
     -1.69680      6.01219      7.14590         0.003600     -0.001609      0.003399
      3.40341      1.22720      3.49729         0.000758     -0.001990      0.007617
      3.72638      0.90422      6.57439         0.002637     -0.001894     -0.002318
      4.57337      3.38656      6.99523         0.000968     -0.000107      0.000375
     -4.59679     -1.83012      8.14420         0.000723      0.002661      0.002122
     -1.84961     -0.27067      8.20054         0.002252      0.000481      0.002482
     -1.85095     -0.32752     11.35935         0.001646     -0.001608      0.000202
     -0.65193      5.03445      6.36421         0.001974     -0.001212     -0.000591
     -0.61067      1.97980      6.46306         0.004849     -0.001711     -0.000813
     -0.56748      1.98286      3.35316         0.004570      0.000783     -0.002626
      0.73273     -1.93525      8.23075        -0.000039     -0.000816      0.001221
      0.76241     -1.94075     11.44841         0.001767      0.000288      0.001087
      0.92186     -4.98807      8.31332        -0.000252     -0.000642      0.001840
      2.12596      0.27118      3.36405         0.000395     -0.000454      0.001844
      4.96953      1.88389      6.45409         0.002671      0.000427     -0.001430
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26333108 eV

  ML energy  without entropy=     -320.26333108  ML energy(sigma->0) =     -320.26333108

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.77932653 E(eV): -.32026333E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      998  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99757   -14.83200   -12.44255     0.59265    -0.50681     0.37428
  in kB     -27.87377   -29.53539   -24.77721     1.18016    -1.00923     0.74532
  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.   -27.874     -29.535     -24.777       1.180      -1.009       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)
 -----------------------------------------------------------------------------------
      2.14801      0.27763      6.56838         0.002543      0.000017      0.000497
     -4.28803      2.34139      9.18663        -0.008985     -0.013448     -0.017785
      1.21340     -1.83533      4.83802        -0.029304      0.013797     -0.000497
      0.19721     -1.64052      5.20467        -0.006630      0.008166     -0.000698
      1.18430     -2.23620      3.82085        -0.008359      0.003149     -0.000081
      1.74003     -2.52166      5.50931        -0.010683      0.001296      0.000361
     -5.04421     -1.76281      9.70624        -0.001997      0.002068      0.000424
     -4.19338     -3.37163      7.79142         0.001358      0.001633      0.001764
     -3.33157     -0.85273      7.88571         0.000071      0.002351      0.002793
     -1.68891      0.08116      9.78959         0.003001      0.001099      0.000840
     -1.71839      1.33281      2.42574         0.001502      0.001018     -0.000421
     -1.66502      1.09470      7.34416         0.003170     -0.001283     -0.000401
     -1.07410      1.91652      4.89354         0.005025     -0.004602     -0.001012
     -0.79430      3.53409      6.96185        -0.000771     -0.001094     -0.002576
     -0.74071     -1.37720      7.75778        -0.000710     -0.001663      0.001693
     -0.51923     -1.05937     11.93787         0.001327      0.000292      0.001097
     -4.64232      1.49721      9.87482         0.020026     -0.006784      0.006758
      0.78877     -3.48757      7.71511        -0.001318     -0.000666      0.000389
      0.86789      5.53662      6.62406         0.002570     -0.003523     -0.003426
      0.78436      1.10878      3.14194         0.002689      0.001833     -0.006807
      0.85316     -1.86013      9.84140         0.001032     -0.000269      0.000596
      0.89994      1.46856      6.61741         0.003809      0.002702      0.002320
      1.54118     -4.91920      9.80669         0.002952      0.001956     -0.000136
      1.91784     -1.08910      7.57475        -0.000726     -0.000173     -0.000279
      1.97040     -0.55570      4.84804        -0.008619      0.000679      0.000502
     -2.11282      1.02433     12.22147        -0.002787     -0.001857      0.000235
     -5.83492     -1.31984      7.22015         0.001383      0.000829     -0.000514
     -1.69675      6.01217      7.14595         0.003586     -0.001614      0.003387
      3.40342      1.22717      3.49741         0.000764     -0.001990      0.007568
      3.72642      0.90419      6.57435         0.002630     -0.001902     -0.002298
      4.57339      3.38656      6.99524         0.000949     -0.000115      0.000374
     -4.59679     -1.83010      8.14422         0.000713      0.002638      0.002121
     -1.84959     -0.27067      8.20056         0.002232      0.000478      0.002479
     -1.85094     -0.32754     11.35935         0.001643     -0.001597      0.000202
     -0.65192      5.03444      6.36421         0.001971     -0.001223     -0.000584
     -0.61063      1.97979      6.46305         0.004844     -0.001727     -0.000786
     -0.56744      1.98287      3.35314         0.004568      0.000769     -0.002626
      0.73273     -1.93526      8.23076        -0.000040     -0.000830      0.001215
      0.76243     -1.94075     11.44842         0.001757      0.000268      0.001078
      0.92186     -4.98807      8.31333        -0.000240     -0.000649      0.001837
      2.12597      0.27118      3.36407         0.000400     -0.000441      0.001808
      4.96956      1.88389      6.45408         0.002652      0.000413     -0.001410
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26340261 eV

  ML energy  without entropy=     -320.26340261  ML energy(sigma->0) =     -320.26340261

      MLFF:  cpu time      0.0101: real time      0.0172
     LOOP+:  cpu time      0.0101: real time      0.0172

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.78097905 E(eV): -.32026340E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step      999  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99854   -14.83348   -12.44168     0.59045    -0.50629     0.37448
  in kB     -27.87569   -29.53833   -24.77548     1.17578    -1.00818     0.74572
  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.   -27.875     -29.538     -24.775       1.176      -1.008       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)
 -----------------------------------------------------------------------------------
      2.14803      0.27763      6.56839         0.002539      0.000002      0.000522
     -4.28823      2.34112      9.18627        -0.008816     -0.013337     -0.017655
      1.21282     -1.83506      4.83801        -0.029264      0.013826     -0.000506
      0.19669     -1.63988      5.20462        -0.006619      0.008170     -0.000699
      1.18365     -2.23596      3.82085        -0.008347      0.003159     -0.000084
      1.73919     -2.52156      5.50934        -0.010672      0.001304      0.000355
     -5.04424     -1.76278      9.70625        -0.001993      0.002046      0.000427
     -4.19336     -3.37160      7.79144         0.001352      0.001623      0.001754
     -3.33157     -0.85269      7.88575         0.000068      0.002334      0.002792
     -1.68886      0.08118      9.78960         0.002988      0.001103      0.000838
     -1.71837      1.33282      2.42573         0.001488      0.001013     -0.000405
     -1.66497      1.09468      7.34416         0.003140     -0.001287     -0.000412
     -1.07402      1.91646      4.89352         0.005053     -0.004607     -0.001005
     -0.79431      3.53408      6.96181        -0.000755     -0.001098     -0.002564
     -0.74072     -1.37723      7.75780        -0.000708     -0.001655      0.001700
     -0.51921     -1.05937     11.93788         0.001322      0.000284      0.001084
     -4.64202      1.49710      9.87493         0.019893     -0.006702      0.006620
      0.78875     -3.48758      7.71511        -0.001329     -0.000674      0.000388
      0.86793      5.53657      6.62401         0.002558     -0.003501     -0.003414
      0.78440      1.10881      3.14185         0.002685      0.001827     -0.006828
      0.85318     -1.86013      9.84141         0.001042     -0.000279      0.000592
      0.90000      1.46860      6.61744         0.003794      0.002673      0.002372
      1.54122     -4.91917      9.80668         0.002934      0.001940     -0.000128
      1.91783     -1.08910      7.57474        -0.000716     -0.000202     -0.000290
      1.97027     -0.55569      4.84805        -0.008592      0.000716      0.000498
     -2.11286      1.02430     12.22148        -0.002759     -0.001849      0.000241
     -5.83490     -1.31983      7.22015         0.001373      0.000812     -0.000508
     -1.69670      6.01215      7.14600         0.003573     -0.001619      0.003375
      3.40343      1.22714      3.49752         0.000770     -0.001989      0.007520
      3.72646      0.90416      6.57432         0.002623     -0.001911     -0.002279
      4.57340      3.38656      6.99524         0.000931     -0.000122      0.000373
     -4.59678     -1.83008      8.14424         0.000702      0.002614      0.002120
     -1.84957     -0.27066      8.20058         0.002213      0.000475      0.002475
     -1.85092     -0.32755     11.35935         0.001640     -0.001586      0.000201
     -0.65190      5.03443      6.36420         0.001969     -0.001234     -0.000578
     -0.61059      1.97977      6.46304         0.004839     -0.001743     -0.000759
     -0.56740      1.98288      3.35312         0.004566      0.000756     -0.002627
      0.73273     -1.93526      8.23077        -0.000040     -0.000845      0.001210
      0.76244     -1.94074     11.44843         0.001747      0.000248      0.001069
      0.92186     -4.98808      8.31335        -0.000228     -0.000657      0.001834
      2.12597      0.27117      3.36409         0.000405     -0.000427      0.001772
      4.96958      1.88390      6.45406         0.002632      0.000398     -0.001391
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26347381 eV

  ML energy  without entropy=     -320.26347381  ML energy(sigma->0) =     -320.26347381

      MLFF:  cpu time      0.0110: real time      0.0119
     LOOP+:  cpu time      0.0110: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.78263129 E(eV): -.32026347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1000  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99948   -14.83493   -12.44081     0.58826    -0.50576     0.37468
  in kB     -27.87757   -29.54122   -24.77374     1.17141    -1.00714     0.74612
  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.   -27.877     -29.541     -24.774       1.171      -1.007       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)
 -----------------------------------------------------------------------------------
      2.14805      0.27763      6.56839         0.002534     -0.000013      0.000546
     -4.28841      2.34085      9.18591        -0.008650     -0.013227     -0.017526
      1.21225     -1.83480      4.83800        -0.029225      0.013855     -0.000515
      0.19617     -1.63925      5.20456        -0.006608      0.008175     -0.000702
      1.18299     -2.23572      3.82084        -0.008335      0.003170     -0.000087
      1.73836     -2.52147      5.50937        -0.010660      0.001312      0.000351
     -5.04427     -1.76275      9.70625        -0.001988      0.002024      0.000429
     -4.19334     -3.37158      7.79147         0.001346      0.001612      0.001745
     -3.33157     -0.85266      7.88579         0.000064      0.002317      0.002790
     -1.68882      0.08120      9.78962         0.002975      0.001108      0.000836
     -1.71834      1.33284      2.42572         0.001473      0.001007     -0.000389
     -1.66492      1.09467      7.34415         0.003109     -0.001291     -0.000424
     -1.07395      1.91639      4.89351         0.005082     -0.004612     -0.000997
     -0.79433      3.53406      6.96177        -0.000739     -0.001103     -0.002553
     -0.74073     -1.37725      7.75782        -0.000705     -0.001647      0.001707
     -0.51919     -1.05936     11.93790         0.001316      0.000276      0.001071
     -4.64172      1.49700      9.87504         0.019762     -0.006622      0.006483
      0.78874     -3.48759      7.71512        -0.001339     -0.000682      0.000388
      0.86797      5.53652      6.62396         0.002546     -0.003480     -0.003402
      0.78444      1.10884      3.14175         0.002682      0.001821     -0.006850
      0.85319     -1.86014      9.84142         0.001050     -0.000289      0.000588
      0.90006      1.46864      6.61748         0.003779      0.002645      0.002424
      1.54126     -4.91914      9.80668         0.002916      0.001925     -0.000121
      1.91781     -1.08910      7.57474        -0.000706     -0.000231     -0.000301
      1.97014     -0.55568      4.84806        -0.008566      0.000754      0.000495
     -2.11290      1.02427     12.22148        -0.002730     -0.001842      0.000247
     -5.83488     -1.31982      7.22014         0.001363      0.000795     -0.000502
     -1.69664      6.01212      7.14605         0.003559     -0.001624      0.003363
      3.40344      1.22711      3.49763         0.000777     -0.001989      0.007471
      3.72650      0.90413      6.57428         0.002616     -0.001919     -0.002260
      4.57342      3.38656      6.99525         0.000913     -0.000130      0.000372
     -4.59678     -1.83005      8.14425         0.000692      0.002591      0.002119
     -1.84955     -0.27066      8.20060         0.002194      0.000473      0.002472
     -1.85091     -0.32756     11.35936         0.001637     -0.001576      0.000200
     -0.65188      5.03442      6.36419         0.001966     -0.001244     -0.000571
     -0.61055      1.97976      6.46304         0.004835     -0.001759     -0.000731
     -0.56736      1.98288      3.35310         0.004564      0.000743     -0.002627
      0.73272     -1.93527      8.23078        -0.000040     -0.000859      0.001204
      0.76246     -1.94074     11.44844         0.001737      0.000229      0.001060
      0.92185     -4.98809      8.31336        -0.000216     -0.000664      0.001831
      2.12597      0.27117      3.36410         0.000409     -0.000413      0.001736
      4.96960      1.88390      6.45405         0.002612      0.000384     -0.001371
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26354469 eV

  ML energy  without entropy=     -320.26354469  ML energy(sigma->0) =     -320.26354469

      MLFF:  cpu time      0.0100: real time      0.0148
     LOOP+:  cpu time      0.0100: real time      0.0148

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.78428327 E(eV): -.32026354E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1001  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00040   -14.83635   -12.43994     0.58608    -0.50525     0.37487
  in kB     -27.87940   -29.54404   -24.77200     1.16708    -1.00611     0.74650
  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.   -27.879     -29.544     -24.772       1.167      -1.006       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)
 -----------------------------------------------------------------------------------
      2.14808      0.27763      6.56839         0.002530     -0.000028      0.000570
     -4.28860      2.34058      9.18556        -0.008485     -0.013118     -0.017400
      1.21168     -1.83453      4.83799        -0.029187      0.013884     -0.000525
      0.19565     -1.63861      5.20451        -0.006596      0.008180     -0.000704
      1.18234     -2.23548      3.82084        -0.008324      0.003180     -0.000089
      1.73752     -2.52137      5.50940        -0.010649      0.001319      0.000346
     -5.04430     -1.76272      9.70626        -0.001983      0.002002      0.000432
     -4.19332     -3.37155      7.79150         0.001339      0.001601      0.001736
     -3.33157     -0.85262      7.88583         0.000061      0.002300      0.002789
     -1.68877      0.08121      9.78963         0.002962      0.001112      0.000833
     -1.71832      1.33285      2.42571         0.001459      0.001002     -0.000373
     -1.66487      1.09465      7.34415         0.003079     -0.001295     -0.000435
     -1.07388      1.91632      4.89349         0.005110     -0.004618     -0.000989
     -0.79434      3.53405      6.96173        -0.000724     -0.001107     -0.002541
     -0.74074     -1.37728      7.75785        -0.000702     -0.001640      0.001715
     -0.51917     -1.05936     11.93792         0.001310      0.000269      0.001058
     -4.64142      1.49689      9.87514         0.019631     -0.006542      0.006348
      0.78872     -3.48760      7.71513        -0.001350     -0.000689      0.000387
      0.86800      5.53647      6.62391         0.002534     -0.003458     -0.003390
      0.78448      1.10886      3.14165         0.002678      0.001815     -0.006870
      0.85321     -1.86014      9.84143         0.001059     -0.000299      0.000585
      0.90011      1.46868      6.61751         0.003764      0.002617      0.002475
      1.54131     -4.91911      9.80668         0.002899      0.001909     -0.000113
      1.91780     -1.08910      7.57474        -0.000697     -0.000259     -0.000312
      1.97002     -0.55568      4.84806        -0.008540      0.000791      0.000491
     -2.11295      1.02425     12.22148        -0.002702     -0.001835      0.000254
     -5.83486     -1.31980      7.22013         0.001352      0.000779     -0.000496
     -1.69659      6.01210      7.14610         0.003546     -0.001629      0.003351
      3.40345      1.22708      3.49775         0.000783     -0.001988      0.007423
      3.72654      0.90411      6.57425         0.002609     -0.001928     -0.002240
      4.57343      3.38656      6.99525         0.000895     -0.000137      0.000371
     -4.59677     -1.83003      8.14427         0.000682      0.002568      0.002118
     -1.84953     -0.27065      8.20062         0.002175      0.000470      0.002468
     -1.85089     -0.32758     11.35936         0.001634     -0.001565      0.000199
     -0.65187      5.03441      6.36419         0.001964     -0.001254     -0.000565
     -0.61051      1.97975      6.46303         0.004830     -0.001774     -0.000704
     -0.56732      1.98289      3.35308         0.004562      0.000730     -0.002627
      0.73272     -1.93527      8.23079        -0.000040     -0.000873      0.001198
      0.76247     -1.94074     11.44845         0.001728      0.000209      0.001051
      0.92185     -4.98809      8.31338        -0.000204     -0.000671      0.001828
      2.12598      0.27116      3.36412         0.000414     -0.000400      0.001700
      4.96962      1.88390      6.45404         0.002593      0.000370     -0.001352
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26361524 eV

  ML energy  without entropy=     -320.26361524  ML energy(sigma->0) =     -320.26361524

      MLFF:  cpu time      0.0101: real time      0.0189
     LOOP+:  cpu time      0.0101: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.78593499 E(eV): -.32026362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1002  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00130   -14.83773   -12.43906     0.58391    -0.50473     0.37506
  in kB     -27.88119   -29.54680   -24.77025     1.16276    -1.00508     0.74686
  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.   -27.881     -29.547     -24.770       1.163      -1.005       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)
 -----------------------------------------------------------------------------------
      2.14810      0.27763      6.56840         0.002525     -0.000042      0.000594
     -4.28878      2.34031      9.18520        -0.008323     -0.013010     -0.017275
      1.21110     -1.83426      4.83798        -0.029149      0.013913     -0.000534
      0.19513     -1.63797      5.20446        -0.006584      0.008185     -0.000707
      1.18168     -2.23523      3.82083        -0.008312      0.003190     -0.000092
      1.73669     -2.52127      5.50943        -0.010638      0.001326      0.000341
     -5.04432     -1.76269      9.70626        -0.001979      0.001981      0.000434
     -4.19330     -3.37153      7.79152         0.001333      0.001591      0.001727
     -3.33157     -0.85259      7.88587         0.000058      0.002283      0.002787
     -1.68873      0.08123      9.78964         0.002949      0.001116      0.000831
     -1.71830      1.33287      2.42571         0.001446      0.000996     -0.000357
     -1.66483      1.09463      7.34414         0.003050     -0.001299     -0.000446
     -1.07381      1.91625      4.89348         0.005137     -0.004623     -0.000982
     -0.79435      3.53403      6.96170        -0.000709     -0.001112     -0.002530
     -0.74075     -1.37730      7.75787        -0.000699     -0.001632      0.001722
     -0.51915     -1.05935     11.93793         0.001304      0.000261      0.001045
     -4.64112      1.49679      9.87525         0.019502     -0.006464      0.006216
      0.78870     -3.48761      7.71513        -0.001359     -0.000696      0.000387
      0.86804      5.53641      6.62386         0.002523     -0.003437     -0.003378
      0.78452      1.10889      3.14155         0.002675      0.001810     -0.006891
      0.85322     -1.86014      9.84144         0.001068     -0.000309      0.000581
      0.90017      1.46872      6.61754         0.003749      0.002589      0.002526
      1.54135     -4.91908      9.80668         0.002882      0.001894     -0.000106
      1.91779     -1.08910      7.57473        -0.000687     -0.000286     -0.000322
      1.96989     -0.55567      4.84807        -0.008515      0.000828      0.000488
     -2.11299      1.02422     12.22149        -0.002674     -0.001829      0.000261
     -5.83484     -1.31979      7.22012         0.001342      0.000762     -0.000490
     -1.69654      6.01208      7.14615         0.003532     -0.001633      0.003339
      3.40346      1.22705      3.49786         0.000789     -0.001987      0.007375
      3.72658      0.90408      6.57421         0.002602     -0.001936     -0.002221
      4.57345      3.38656      6.99526         0.000877     -0.000145      0.000370
     -4.59676     -1.83001      8.14429         0.000671      0.002546      0.002116
     -1.84952     -0.27065      8.20064         0.002156      0.000467      0.002465
     -1.85088     -0.32759     11.35936         0.001632     -0.001555      0.000198
     -0.65185      5.03440      6.36418         0.001962     -0.001264     -0.000559
     -0.61047      1.97973      6.46302         0.004825     -0.001790     -0.000677
     -0.56729      1.98290      3.35306         0.004560      0.000717     -0.002628
      0.73272     -1.93528      8.23080        -0.000041     -0.000886      0.001193
      0.76249     -1.94073     11.44846         0.001718      0.000190      0.001043
      0.92185     -4.98810      8.31340        -0.000192     -0.000678      0.001824
      2.12598      0.27116      3.36413         0.000419     -0.000386      0.001665
      4.96965      1.88391      6.45403         0.002574      0.000355     -0.001333
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26368549 eV

  ML energy  without entropy=     -320.26368549  ML energy(sigma->0) =     -320.26368549

      MLFF:  cpu time      0.0113: real time      0.0122
     LOOP+:  cpu time      0.0113: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.78758644 E(eV): -.32026369E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1003  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00218   -14.83909   -12.43818     0.58176    -0.50421     0.37523
  in kB     -27.88293   -29.54950   -24.76850     1.15848    -1.00405     0.74722
  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.   -27.883     -29.549     -24.768       1.158      -1.004       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)
 -----------------------------------------------------------------------------------
      2.14812      0.27763      6.56840         0.002521     -0.000056      0.000618
     -4.28896      2.34005      9.18485        -0.008163     -0.012904     -0.017151
      1.21053     -1.83399      4.83797        -0.029110      0.013941     -0.000544
      0.19461     -1.63734      5.20440        -0.006573      0.008191     -0.000710
      1.18102     -2.23499      3.82082        -0.008300      0.003200     -0.000095
      1.73585     -2.52116      5.50946        -0.010628      0.001333      0.000337
     -5.04435     -1.76266      9.70627        -0.001974      0.001959      0.000437
     -4.19328     -3.37150      7.79155         0.001327      0.001580      0.001718
     -3.33157     -0.85255      7.88591         0.000054      0.002266      0.002786
     -1.68868      0.08124      9.78965         0.002936      0.001120      0.000829
     -1.71828      1.33288      2.42570         0.001432      0.000990     -0.000342
     -1.66478      1.09461      7.34414         0.003020     -0.001303     -0.000458
     -1.07373      1.91619      4.89346         0.005165     -0.004628     -0.000974
     -0.79436      3.53401      6.96166        -0.000693     -0.001116     -0.002518
     -0.74076     -1.37733      7.75790        -0.000696     -0.001624      0.001729
     -0.51913     -1.05935     11.93795         0.001299      0.000253      0.001032
     -4.64083      1.49669      9.87535         0.019373     -0.006387      0.006085
      0.78868     -3.48762      7.71514        -0.001369     -0.000703      0.000386
      0.86808      5.53636      6.62381         0.002511     -0.003415     -0.003366
      0.78456      1.10892      3.14145         0.002672      0.001804     -0.006911
      0.85324     -1.86015      9.84144         0.001076     -0.000319      0.000577
      0.90023      1.46876      6.61757         0.003734      0.002562      0.002577
      1.54140     -4.91905      9.80667         0.002865      0.001879     -0.000099
      1.91778     -1.08910      7.57473        -0.000678     -0.000314     -0.000333
      1.96976     -0.55566      4.84808        -0.008489      0.000864      0.000485
     -2.11303      1.02419     12.22149        -0.002646     -0.001822      0.000268
     -5.83482     -1.31978      7.22011         0.001332      0.000746     -0.000484
     -1.69649      6.01205      7.14620         0.003519     -0.001638      0.003327
      3.40347      1.22703      3.49797         0.000796     -0.001986      0.007328
      3.72662      0.90405      6.57418         0.002596     -0.001944     -0.002203
      4.57346      3.38655      6.99526         0.000860     -0.000152      0.000369
     -4.59676     -1.82999      8.14431         0.000661      0.002523      0.002115
     -1.84950     -0.27065      8.20067         0.002137      0.000464      0.002461
     -1.85087     -0.32760     11.35936         0.001629     -0.001544      0.000196
     -0.65183      5.03439      6.36418         0.001959     -0.001274     -0.000553
     -0.61043      1.97972      6.46302         0.004820     -0.001805     -0.000650
     -0.56725      1.98290      3.35303         0.004558      0.000704     -0.002628
      0.73272     -1.93529      8.23081        -0.000041     -0.000900      0.001187
      0.76250     -1.94073     11.44847         0.001709      0.000171      0.001034
      0.92185     -4.98810      8.31341        -0.000179     -0.000685      0.001821
      2.12598      0.27116      3.36415         0.000424     -0.000373      0.001631
      4.96967      1.88391      6.45402         0.002555      0.000341     -0.001314
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26375543 eV

  ML energy  without entropy=     -320.26375543  ML energy(sigma->0) =     -320.26375543

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.78923764 E(eV): -.32026376E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1004  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00303   -14.84042   -12.43729     0.57962    -0.50370     0.37540
  in kB     -27.88464   -29.55215   -24.76674     1.15422    -1.00303     0.74755
  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.   -27.884     -29.552     -24.767       1.154      -1.003       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)
 -----------------------------------------------------------------------------------
      2.14814      0.27763      6.56841         0.002516     -0.000071      0.000641
     -4.28914      2.33978      9.18451        -0.008005     -0.012799     -0.017029
      1.20995     -1.83372      4.83796        -0.029070      0.013969     -0.000553
      0.19409     -1.63669      5.20435        -0.006562      0.008196     -0.000712
      1.18037     -2.23474      3.82082        -0.008288      0.003209     -0.000097
      1.73501     -2.52106      5.50948        -0.010618      0.001341      0.000332
     -5.04438     -1.76263      9.70628        -0.001970      0.001938      0.000439
     -4.19326     -3.37148      7.79157         0.001320      0.001570      0.001709
     -3.33157     -0.85252      7.88596         0.000050      0.002249      0.002784
     -1.68864      0.08126      9.78966         0.002923      0.001124      0.000827
     -1.71825      1.33290      2.42569         0.001418      0.000985     -0.000326
     -1.66473      1.09459      7.34413         0.002991     -0.001307     -0.000468
     -1.07366      1.91612      4.89345         0.005192     -0.004633     -0.000967
     -0.79437      3.53400      6.96162        -0.000679     -0.001120     -0.002507
     -0.74077     -1.37735      7.75792        -0.000693     -0.001616      0.001736
     -0.51911     -1.05934     11.93797         0.001293      0.000246      0.001019
     -4.64053      1.49659      9.87545         0.019246     -0.006311      0.005956
      0.78866     -3.48763      7.71514        -0.001378     -0.000710      0.000386
      0.86812      5.53631      6.62376         0.002499     -0.003394     -0.003355
      0.78460      1.10895      3.14135         0.002668      0.001799     -0.006931
      0.85325     -1.86015      9.84145         0.001085     -0.000329      0.000574
      0.90028      1.46880      6.61761         0.003720      0.002535      0.002627
      1.54144     -4.91902      9.80667         0.002848      0.001863     -0.000092
      1.91777     -1.08910      7.57472        -0.000668     -0.000341     -0.000343
      1.96964     -0.55565      4.84809        -0.008464      0.000900      0.000481
     -2.11307      1.02416     12.22149        -0.002618     -0.001816      0.000275
     -5.83480     -1.31977      7.22011         0.001322      0.000729     -0.000478
     -1.69643      6.01203      7.14625         0.003506     -0.001642      0.003315
      3.40348      1.22700      3.49808         0.000802     -0.001984      0.007281
      3.72666      0.90402      6.57414         0.002589     -0.001952     -0.002184
      4.57348      3.38655      6.99527         0.000843     -0.000160      0.000367
     -4.59675     -1.82996      8.14432         0.000651      0.002501      0.002114
     -1.84948     -0.27064      8.20069         0.002118      0.000462      0.002458
     -1.85085     -0.32762     11.35936         0.001626     -0.001534      0.000195
     -0.65182      5.03438      6.36418         0.001957     -0.001283     -0.000547
     -0.61039      1.97970      6.46301         0.004815     -0.001819     -0.000623
     -0.56721      1.98291      3.35301         0.004556      0.000692     -0.002627
      0.73272     -1.93530      8.23082        -0.000041     -0.000913      0.001182
      0.76252     -1.94073     11.44847         0.001699      0.000152      0.001025
      0.92185     -4.98811      8.31343        -0.000167     -0.000692      0.001817
      2.12599      0.27115      3.36416         0.000429     -0.000359      0.001596
      4.96969      1.88391      6.45400         0.002537      0.000326     -0.001296
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26382507 eV

  ML energy  without entropy=     -320.26382507  ML energy(sigma->0) =     -320.26382507

      MLFF:  cpu time      0.0104: real time      0.0132
     LOOP+:  cpu time      0.0104: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.79088859 E(eV): -.32026383E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1005  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00386   -14.84172   -12.43640     0.57750    -0.50319     0.37557
  in kB     -27.88629   -29.55474   -24.76497     1.14999    -1.00201     0.74788
  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.   -27.886     -29.555     -24.765       1.150      -1.002       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)
 -----------------------------------------------------------------------------------
      2.14817      0.27763      6.56841         0.002511     -0.000084      0.000665
     -4.28931      2.33952      9.18416        -0.007850     -0.012695     -0.016908
      1.20938     -1.83345      4.83795        -0.029030      0.013997     -0.000563
      0.19357     -1.63605      5.20429        -0.006551      0.008202     -0.000715
      1.17971     -2.23449      3.82081        -0.008276      0.003219     -0.000100
      1.73417     -2.52096      5.50951        -0.010608      0.001348      0.000328
     -5.04441     -1.76260      9.70628        -0.001965      0.001917      0.000441
     -4.19324     -3.37146      7.79160         0.001314      0.001560      0.001701
     -3.33156     -0.85248      7.88600         0.000047      0.002232      0.002783
     -1.68860      0.08128      9.78968         0.002911      0.001128      0.000825
     -1.71823      1.33291      2.42569         0.001405      0.000979     -0.000311
     -1.66469      1.09457      7.34412         0.002961     -0.001310     -0.000479
     -1.07359      1.91605      4.89343         0.005219     -0.004638     -0.000959
     -0.79438      3.53398      6.96158        -0.000664     -0.001124     -0.002495
     -0.74078     -1.37738      7.75795        -0.000690     -0.001609      0.001743
     -0.51909     -1.05934     11.93798         0.001287      0.000238      0.001006
     -4.64024      1.49649      9.87554         0.019120     -0.006236      0.005828
      0.78864     -3.48764      7.71515        -0.001387     -0.000717      0.000385
      0.86816      5.53626      6.62371         0.002488     -0.003373     -0.003343
      0.78464      1.10897      3.14125         0.002665      0.001793     -0.006951
      0.85327     -1.86016      9.84146         0.001093     -0.000339      0.000570
      0.90034      1.46884      6.61764         0.003705      0.002508      0.002677
      1.54148     -4.91900      9.80667         0.002831      0.001848     -0.000085
      1.91776     -1.08911      7.57472        -0.000659     -0.000368     -0.000353
      1.96951     -0.55564      4.84809        -0.008439      0.000936      0.000477
     -2.11311      1.02414     12.22150        -0.002591     -0.001809      0.000282
     -5.83478     -1.31975      7.22010         0.001313      0.000713     -0.000472
     -1.69638      6.01201      7.14630         0.003493     -0.001646      0.003303
      3.40349      1.22697      3.49819         0.000808     -0.001983      0.007234
      3.72669      0.90400      6.57411         0.002583     -0.001960     -0.002166
      4.57349      3.38655      6.99527         0.000826     -0.000167      0.000366
     -4.59675     -1.82994      8.14434         0.000641      0.002479      0.002113
     -1.84946     -0.27064      8.20071         0.002100      0.000459      0.002454
     -1.85084     -0.32763     11.35936         0.001624     -0.001524      0.000193
     -0.65180      5.03437      6.36417         0.001955     -0.001293     -0.000541
     -0.61035      1.97969      6.46300         0.004810     -0.001834     -0.000596
     -0.56717      1.98292      3.35299         0.004554      0.000679     -0.002627
      0.73272     -1.93530      8.23083        -0.000041     -0.000926      0.001176
      0.76253     -1.94073     11.44848         0.001690      0.000134      0.001017
      0.92184     -4.98811      8.31344        -0.000154     -0.000699      0.001813
      2.12599      0.27115      3.36418         0.000434     -0.000346      0.001562
      4.96971      1.88392      6.45399         0.002518      0.000312     -0.001278
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26389441 eV

  ML energy  without entropy=     -320.26389441  ML energy(sigma->0) =     -320.26389441

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.79253930 E(eV): -.32026389E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1006  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00467   -14.84299   -12.43551     0.57538    -0.50268     0.37572
  in kB     -27.88791   -29.55727   -24.76319     1.14578    -1.00099     0.74819
  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.   -27.888     -29.557     -24.763       1.146      -1.001       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)
 -----------------------------------------------------------------------------------
      2.14819      0.27763      6.56842         0.002507     -0.000098      0.000687
     -4.28948      2.33926      9.18381        -0.007696     -0.012593     -0.016789
      1.20881     -1.83318      4.83794        -0.028991      0.014025     -0.000573
      0.19305     -1.63541      5.20424        -0.006540      0.008207     -0.000718
      1.17906     -2.23424      3.82080        -0.008264      0.003228     -0.000103
      1.73333     -2.52086      5.50954        -0.010599      0.001356      0.000323
     -5.04444     -1.76257      9.70629        -0.001961      0.001895      0.000443
     -4.19322     -3.37143      7.79162         0.001308      0.001550      0.001692
     -3.33156     -0.85245      7.88604         0.000043      0.002214      0.002782
     -1.68855      0.08129      9.78969         0.002898      0.001132      0.000822
     -1.71821      1.33293      2.42568         0.001392      0.000973     -0.000295
     -1.66464      1.09455      7.34412         0.002932     -0.001314     -0.000490
     -1.07351      1.91598      4.89342         0.005246     -0.004643     -0.000951
     -0.79439      3.53397      6.96154        -0.000649     -0.001128     -0.002484
     -0.74080     -1.37740      7.75797        -0.000688     -0.001601      0.001750
     -0.51907     -1.05934     11.93800         0.001282      0.000231      0.000994
     -4.63995      1.49639      9.87564         0.018995     -0.006162      0.005703
      0.78862     -3.48765      7.71515        -0.001396     -0.000724      0.000385
      0.86819      5.53621      6.62366         0.002476     -0.003352     -0.003332
      0.78468      1.10900      3.14115         0.002662      0.001788     -0.006970
      0.85328     -1.86016      9.84147         0.001101     -0.000349      0.000566
      0.90039      1.46888      6.61768         0.003690      0.002481      0.002727
      1.54153     -4.91897      9.80667         0.002815      0.001833     -0.000078
      1.91775     -1.08911      7.57472        -0.000650     -0.000394     -0.000364
      1.96938     -0.55563      4.84810        -0.008413      0.000972      0.000474
     -2.11315      1.02411     12.22150        -0.002563     -0.001802      0.000289
     -5.83475     -1.31974      7.22009         0.001303      0.000698     -0.000466
     -1.69633      6.01198      7.14635         0.003480     -0.001650      0.003292
      3.40350      1.22694      3.49830         0.000814     -0.001982      0.007188
      3.72673      0.90397      6.57408         0.002576     -0.001968     -0.002147
      4.57350      3.38655      6.99528         0.000809     -0.000174      0.000365
     -4.59674     -1.82992      8.14436         0.000631      0.002456      0.002111
     -1.84944     -0.27063      8.20073         0.002081      0.000456      0.002450
     -1.85083     -0.32764     11.35937         0.001621     -0.001515      0.000191
     -0.65178      5.03436      6.36417         0.001953     -0.001302     -0.000535
     -0.61031      1.97967      6.46300         0.004805     -0.001848     -0.000569
     -0.56713      1.98292      3.35297         0.004552      0.000666     -0.002627
      0.73272     -1.93531      8.23084        -0.000041     -0.000938      0.001171
      0.76254     -1.94073     11.44849         0.001681      0.000115      0.001008
      0.92184     -4.98812      8.31346        -0.000142     -0.000706      0.001809
      2.12599      0.27115      3.36419         0.000439     -0.000333      0.001528
      4.96974      1.88392      6.45398         0.002500      0.000298     -0.001259
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26396346 eV

  ML energy  without entropy=     -320.26396346  ML energy(sigma->0) =     -320.26396346

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.79418977 E(eV): -.32026396E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1007  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00546   -14.84423   -12.43462     0.57329    -0.50217     0.37587
  in kB     -27.88948   -29.55974   -24.76141     1.14160    -0.99998     0.74849
  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.   -27.889     -29.560     -24.761       1.142      -1.000       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)
 -----------------------------------------------------------------------------------
      2.14821      0.27763      6.56842         0.002503     -0.000111      0.000710
     -4.28965      2.33900      9.18347        -0.007545     -0.012491     -0.016672
      1.20823     -1.83290      4.83793        -0.028952      0.014053     -0.000583
      0.19253     -1.63476      5.20418        -0.006530      0.008212     -0.000721
      1.17840     -2.23399      3.82080        -0.008252      0.003237     -0.000106
      1.73249     -2.52075      5.50957        -0.010590      0.001363      0.000319
     -5.04447     -1.76254      9.70630        -0.001956      0.001874      0.000446
     -4.19320     -3.37141      7.79165         0.001301      0.001540      0.001683
     -3.33156     -0.85241      7.88608         0.000039      0.002197      0.002780
     -1.68851      0.08131      9.78970         0.002886      0.001136      0.000820
     -1.71819      1.33294      2.42568         0.001378      0.000968     -0.000280
     -1.66460      1.09453      7.34411         0.002903     -0.001317     -0.000501
     -1.07344      1.91591      4.89340         0.005273     -0.004648     -0.000944
     -0.79441      3.53395      6.96151        -0.000635     -0.001132     -0.002473
     -0.74081     -1.37742      7.75800        -0.000685     -0.001593      0.001757
     -0.51905     -1.05933     11.93801         0.001276      0.000223      0.000981
     -4.63966      1.49630      9.87573         0.018871     -0.006089      0.005580
      0.78860     -3.48766      7.71516        -0.001404     -0.000731      0.000384
      0.86823      5.53616      6.62361         0.002465     -0.003331     -0.003320
      0.78472      1.10903      3.14105         0.002659      0.001783     -0.006990
      0.85330     -1.86017      9.84148         0.001110     -0.000359      0.000563
      0.90045      1.46892      6.61771         0.003676      0.002455      0.002777
      1.54157     -4.91894      9.80667         0.002799      0.001817     -0.000072
      1.91774     -1.08911      7.57471        -0.000640     -0.000420     -0.000374
      1.96926     -0.55562      4.84811        -0.008388      0.001007      0.000470
     -2.11319      1.02408     12.22150        -0.002536     -0.001796      0.000297
     -5.83473     -1.31973      7.22008         0.001293      0.000682     -0.000460
     -1.69628      6.01196      7.14640         0.003468     -0.001654      0.003280
      3.40352      1.22691      3.49841         0.000820     -0.001980      0.007141
      3.72677      0.90394      6.57404         0.002569     -0.001976     -0.002129
      4.57352      3.38655      6.99529         0.000792     -0.000181      0.000364
     -4.59673     -1.82990      8.14438         0.000622      0.002435      0.002110
     -1.84942     -0.27063      8.20075         0.002063      0.000454      0.002446
     -1.85081     -0.32766     11.35937         0.001619     -0.001505      0.000189
     -0.65177      5.03435      6.36416         0.001950     -0.001311     -0.000529
     -0.61027      1.97966      6.46299         0.004799     -0.001862     -0.000542
     -0.56709      1.98293      3.35295         0.004550      0.000654     -0.002626
      0.73272     -1.93532      8.23085        -0.000041     -0.000950      0.001166
      0.76256     -1.94072     11.44850         0.001672      0.000097      0.001000
      0.92184     -4.98812      8.31347        -0.000129     -0.000712      0.001805
      2.12600      0.27114      3.36421         0.000444     -0.000320      0.001495
      4.96976      1.88392      6.45397         0.002483      0.000284     -0.001242
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26403223 eV

  ML energy  without entropy=     -320.26403223  ML energy(sigma->0) =     -320.26403223

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.79584001 E(eV): -.32026403E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1008  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00623   -14.84545   -12.43372     0.57120    -0.50166     0.37601
  in kB     -27.89101   -29.56216   -24.75962     1.13744    -0.99898     0.74877
  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.   -27.891     -29.562     -24.760       1.137      -0.999       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)
 -----------------------------------------------------------------------------------
      2.14823      0.27763      6.56843         0.002498     -0.000124      0.000732
     -4.28981      2.33875      9.18313        -0.007396     -0.012391     -0.016556
      1.20766     -1.83263      4.83792        -0.028914      0.014081     -0.000593
      0.19201     -1.63412      5.20412        -0.006519      0.008217     -0.000724
      1.17774     -2.23374      3.82079        -0.008239      0.003246     -0.000109
      1.73165     -2.52065      5.50959        -0.010581      0.001370      0.000315
     -5.04450     -1.76251      9.70630        -0.001952      0.001854      0.000448
     -4.19318     -3.37138      7.79168         0.001295      0.001530      0.001674
     -3.33156     -0.85238      7.88612         0.000035      0.002180      0.002779
     -1.68846      0.08133      9.78971         0.002873      0.001140      0.000818
     -1.71817      1.33296      2.42567         0.001365      0.000962     -0.000264
     -1.66455      1.09451      7.34411         0.002874     -0.001321     -0.000511
     -1.07336      1.91585      4.89339         0.005300     -0.004652     -0.000936
     -0.79442      3.53393      6.96147        -0.000620     -0.001136     -0.002461
     -0.74082     -1.37745      7.75802        -0.000682     -0.001586      0.001763
     -0.51903     -1.05933     11.93803         0.001271      0.000216      0.000969
     -4.63937      1.49620      9.87583         0.018748     -0.006018      0.005458
      0.78858     -3.48767      7.71517        -0.001412     -0.000737      0.000383
      0.86827      5.53610      6.62356         0.002454     -0.003310     -0.003309
      0.78476      1.10905      3.14094         0.002656      0.001778     -0.007009
      0.85331     -1.86017      9.84149         0.001117     -0.000369      0.000559
      0.90050      1.46896      6.61775         0.003662      0.002429      0.002826
      1.54161     -4.91891      9.80667         0.002783      0.001802     -0.000065
      1.91773     -1.08912      7.57471        -0.000631     -0.000446     -0.000383
      1.96913     -0.55560      4.84812        -0.008362      0.001042      0.000467
     -2.11323      1.02405     12.22151        -0.002509     -0.001790      0.000304
     -5.83472     -1.31972      7.22008         0.001284      0.000666     -0.000454
     -1.69622      6.01193      7.14644         0.003455     -0.001658      0.003268
      3.40353      1.22688      3.49852         0.000826     -0.001979      0.007096
      3.72681      0.90391      6.57401         0.002563     -0.001983     -0.002111
      4.57353      3.38654      6.99529         0.000776     -0.000188      0.000363
     -4.59673     -1.82988      8.14439         0.000612      0.002413      0.002108
     -1.84940     -0.27063      8.20077         0.002045      0.000451      0.002442
     -1.85080     -0.32767     11.35937         0.001617     -0.001496      0.000187
     -0.65175      5.03434      6.36416         0.001948     -0.001320     -0.000523
     -0.61023      1.97964      6.46298         0.004794     -0.001876     -0.000516
     -0.56706      1.98293      3.35292         0.004549      0.000641     -0.002626
      0.73272     -1.93532      8.23086        -0.000041     -0.000962      0.001160
      0.76257     -1.94072     11.44851         0.001663      0.000079      0.000991
      0.92184     -4.98813      8.31349        -0.000116     -0.000719      0.001800
      2.12600      0.27114      3.36422         0.000449     -0.000306      0.001462
      4.96978      1.88393      6.45396         0.002465      0.000270     -0.001224
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26410073 eV

  ML energy  without entropy=     -320.26410073  ML energy(sigma->0) =     -320.26410073

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.79749002 E(eV): -.32026410E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1009  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00698   -14.84663   -12.43282     0.56912    -0.50116     0.37615
  in kB     -27.89249   -29.56453   -24.75782     1.13331    -0.99797     0.74904
  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.   -27.892     -29.564     -24.758       1.133      -0.998       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)
 -----------------------------------------------------------------------------------
      2.14825      0.27763      6.56843         0.002494     -0.000137      0.000754
     -4.28998      2.33849      9.18279        -0.007249     -0.012292     -0.016441
      1.20708     -1.83235      4.83791        -0.028877      0.014110     -0.000603
      0.19149     -1.63347      5.20407        -0.006508      0.008222     -0.000727
      1.17709     -2.23349      3.82078        -0.008227      0.003255     -0.000112
      1.73081     -2.52054      5.50962        -0.010573      0.001378      0.000312
     -5.04453     -1.76248      9.70631        -0.001948      0.001833      0.000450
     -4.19316     -3.37136      7.79170         0.001289      0.001520      0.001666
     -3.33156     -0.85235      7.88616         0.000032      0.002164      0.002778
     -1.68842      0.08134      9.78973         0.002861      0.001144      0.000816
     -1.71815      1.33297      2.42567         0.001352      0.000957     -0.000249
     -1.66451      1.09449      7.34410         0.002846     -0.001324     -0.000521
     -1.07328      1.91578      4.89337         0.005326     -0.004657     -0.000928
     -0.79443      3.53392      6.96143        -0.000606     -0.001140     -0.002450
     -0.74083     -1.37747      7.75805        -0.000679     -0.001578      0.001770
     -0.51901     -1.05932     11.93804         0.001266      0.000209      0.000956
     -4.63908      1.49611      9.87592         0.018626     -0.005947      0.005338
      0.78856     -3.48768      7.71517        -0.001420     -0.000743      0.000383
      0.86831      5.53605      6.62351         0.002442     -0.003289     -0.003298
      0.78480      1.10908      3.14084         0.002653      0.001772     -0.007027
      0.85333     -1.86017      9.84150         0.001125     -0.000378      0.000556
      0.90056      1.46899      6.61779         0.003647      0.002403      0.002875
      1.54165     -4.91888      9.80666         0.002767      0.001787     -0.000058
      1.91772     -1.08912      7.57470        -0.000622     -0.000471     -0.000393
      1.96900     -0.55559      4.84812        -0.008337      0.001076      0.000463
     -2.11327      1.02403     12.22151        -0.002482     -0.001784      0.000312
     -5.83470     -1.31971      7.22007         0.001274      0.000651     -0.000448
     -1.69617      6.01191      7.14649         0.003442     -0.001662      0.003257
      3.40354      1.22685      3.49863         0.000832     -0.001977      0.007050
      3.72685      0.90388      6.57398         0.002556     -0.001991     -0.002093
      4.57354      3.38654      6.99530         0.000760     -0.000195      0.000362
     -4.59672     -1.82986      8.14441         0.000602      0.002391      0.002107
     -1.84939     -0.27062      8.20079         0.002027      0.000448      0.002438
     -1.85078     -0.32768     11.35937         0.001615     -0.001486      0.000185
     -0.65173      5.03433      6.36415         0.001946     -0.001328     -0.000518
     -0.61018      1.97963      6.46298         0.004789     -0.001890     -0.000489
     -0.56702      1.98294      3.35290         0.004547      0.000629     -0.002625
      0.73272     -1.93533      8.23087        -0.000041     -0.000974      0.001155
      0.76259     -1.94072     11.44852         0.001654      0.000061      0.000983
      0.92184     -4.98813      8.31350        -0.000104     -0.000725      0.001796
      2.12600      0.27114      3.36424         0.000454     -0.000293      0.001429
      4.96980      1.88393      6.45395         0.002448      0.000256     -0.001207
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26416895 eV

  ML energy  without entropy=     -320.26416895  ML energy(sigma->0) =     -320.26416895

      MLFF:  cpu time      0.0098: real time      0.0161
     LOOP+:  cpu time      0.0098: real time      0.0161

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.79913980 E(eV): -.32026417E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1010  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00772   -14.84779   -12.43192     0.56706    -0.50066     0.37629
  in kB     -27.89397   -29.56684   -24.75603     1.12921    -0.99697     0.74931
  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.   -27.894     -29.567     -24.756       1.129      -0.997       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)
 -----------------------------------------------------------------------------------
      2.14828      0.27763      6.56844         0.002489     -0.000150      0.000776
     -4.29013      2.33824      9.18245        -0.007104     -0.012195     -0.016328
      1.20651     -1.83208      4.83790        -0.028840      0.014138     -0.000614
      0.19097     -1.63282      5.20401        -0.006497      0.008227     -0.000731
      1.17643     -2.23323      3.82078        -0.008215      0.003264     -0.000114
      1.72997     -2.52044      5.50965        -0.010562      0.001385      0.000308
     -5.04456     -1.76245      9.70631        -0.001944      0.001812      0.000452
     -4.19314     -3.37134      7.79173         0.001282      0.001510      0.001657
     -3.33156     -0.85231      7.88620         0.000028      0.002147      0.002777
     -1.68838      0.08136      9.78974         0.002848      0.001148      0.000813
     -1.71813      1.33299      2.42566         0.001339      0.000951     -0.000234
     -1.66446      1.09448      7.34409         0.002817     -0.001327     -0.000532
     -1.07321      1.91571      4.89336         0.005352     -0.004662     -0.000920
     -0.79444      3.53390      6.96139        -0.000592     -0.001143     -0.002439
     -0.74084     -1.37750      7.75808        -0.000677     -0.001571      0.001776
     -0.51899     -1.05932     11.93806         0.001260      0.000201      0.000944
     -4.63880      1.49601      9.87601         0.018506     -0.005878      0.005220
      0.78854     -3.48769      7.71518        -0.001428     -0.000749      0.000382
      0.86834      5.53600      6.62346         0.002431     -0.003269     -0.003287
      0.78484      1.10911      3.14074         0.002651      0.001767     -0.007045
      0.85335     -1.86018      9.84150         0.001133     -0.000388      0.000552
      0.90062      1.46903      6.61783         0.003633      0.002377      0.002924
      1.54170     -4.91886      9.80666         0.002752      0.001772     -0.000052
      1.91771     -1.08913      7.57470        -0.000613     -0.000496     -0.000403
      1.96888     -0.55558      4.84813        -0.008311      0.001110      0.000460
     -2.11331      1.02400     12.22152        -0.002455     -0.001778      0.000319
     -5.83468     -1.31970      7.22006         0.001265      0.000636     -0.000443
     -1.69612      6.01188      7.14654         0.003430     -0.001665      0.003245
      3.40355      1.22682      3.49874         0.000838     -0.001976      0.007005
      3.72689      0.90385      6.57395         0.002550     -0.001999     -0.002076
      4.57355      3.38654      6.99530         0.000744     -0.000202      0.000361
     -4.59672     -1.82983      8.14443         0.000592      0.002370      0.002105
     -1.84937     -0.27062      8.20081         0.002009      0.000446      0.002434
     -1.85077     -0.32770     11.35937         0.001612     -0.001477      0.000183
     -0.65172      5.03432      6.36415         0.001944     -0.001337     -0.000512
     -0.61014      1.97961      6.46297         0.004784     -0.001903     -0.000463
     -0.56698      1.98295      3.35288         0.004545      0.000616     -0.002625
      0.73272     -1.93534      8.23088        -0.000041     -0.000986      0.001150
      0.76260     -1.94072     11.44853         0.001642      0.000043      0.000976
      0.92184     -4.98814      8.31352        -0.000091     -0.000732      0.001792
      2.12601      0.27113      3.36425         0.000459     -0.000280      0.001396
      4.96982      1.88393      6.45394         0.002431      0.000241     -0.001189
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26423689 eV

  ML energy  without entropy=     -320.26423689  ML energy(sigma->0) =     -320.26423689

      MLFF:  cpu time      0.0098: real time      0.0145
     LOOP+:  cpu time      0.0098: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.80078935 E(eV): -.32026424E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1011  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00842   -14.84893   -12.43101     0.56501    -0.50016     0.37641
  in kB     -27.89537   -29.56909   -24.75422     1.12513    -0.99598     0.74955
  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.   -27.895     -29.569     -24.754       1.125      -0.996       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)
 -----------------------------------------------------------------------------------
      2.14830      0.27763      6.56844         0.002485     -0.000163      0.000798
     -4.29029      2.33799      9.18212        -0.006961     -0.012098     -0.016216
      1.20593     -1.83180      4.83789        -0.028803      0.014165     -0.000624
      0.19045     -1.63217      5.20395        -0.006486      0.008232     -0.000734
      1.17578     -2.23298      3.82077        -0.008202      0.003273     -0.000117
      1.72913     -2.52033      5.50967        -0.010554      0.001393      0.000304
     -5.04459     -1.76242      9.70632        -0.001940      0.001792      0.000455
     -4.19312     -3.37131      7.79175         0.001276      0.001500      0.001649
     -3.33156     -0.85228      7.88624         0.000025      0.002130      0.002775
     -1.68833      0.08138      9.78975         0.002836      0.001152      0.000811
     -1.71811      1.33300      2.42566         0.001327      0.000945     -0.000219
     -1.66442      1.09446      7.34408         0.002789     -0.001330     -0.000542
     -1.07313      1.91564      4.89335         0.005378     -0.004667     -0.000913
     -0.79445      3.53388      6.96136        -0.000578     -0.001147     -0.002428
     -0.74085     -1.37752      7.75810        -0.000674     -0.001563      0.001783
     -0.51897     -1.05932     11.93807         0.001255      0.000194      0.000931
     -4.63851      1.49592      9.87609         0.018386     -0.005809      0.005104
      0.78852     -3.48770      7.71518        -0.001435     -0.000756      0.000381
      0.86838      5.53595      6.62341         0.002420     -0.003248     -0.003276
      0.78488      1.10913      3.14064         0.002648      0.001762     -0.007064
      0.85336     -1.86018      9.84151         0.001141     -0.000397      0.000549
      0.90067      1.46907      6.61787         0.003619      0.002352      0.002972
      1.54174     -4.91883      9.80666         0.002736      0.001757     -0.000045
      1.91770     -1.08913      7.57469        -0.000604     -0.000520     -0.000412
      1.96875     -0.55556      4.84814        -0.008285      0.001144      0.000456
     -2.11335      1.02397     12.22152        -0.002428     -0.001772      0.000327
     -5.83466     -1.31969      7.22006         0.001255      0.000621     -0.000437
     -1.69607      6.01186      7.14659         0.003418     -0.001669      0.003233
      3.40356      1.22679      3.49885         0.000844     -0.001974      0.006960
      3.72692      0.90382      6.57391         0.002543     -0.002006     -0.002058
      4.57357      3.38654      6.99531         0.000729     -0.000209      0.000359
     -4.59671     -1.82981      8.14445         0.000583      0.002348      0.002104
     -1.84935     -0.27061      8.20083         0.001991      0.000443      0.002430
     -1.85076     -0.32771     11.35937         0.001610     -0.001468      0.000181
     -0.65170      5.03431      6.36414         0.001941     -0.001345     -0.000507
     -0.61010      1.97960      6.46297         0.004779     -0.001917     -0.000437
     -0.56694      1.98295      3.35286         0.004544      0.000604     -0.002624
      0.73272     -1.93535      8.23089        -0.000041     -0.000997      0.001144
      0.76262     -1.94072     11.44854         0.001634      0.000025      0.000968
      0.92184     -4.98815      8.31353        -0.000079     -0.000738      0.001788
      2.12601      0.27113      3.36426         0.000465     -0.000267      0.001363
      4.96984      1.88394      6.45393         0.002414      0.000228     -0.001172
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26430458 eV

  ML energy  without entropy=     -320.26430458  ML energy(sigma->0) =     -320.26430458

      MLFF:  cpu time      0.0161: real time      0.0166
     LOOP+:  cpu time      0.0161: real time      0.0166

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.80243868 E(eV): -.32026430E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1012  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00911   -14.85003   -12.43010     0.56298    -0.49966     0.37652
  in kB     -27.89673   -29.57129   -24.75241     1.12108    -0.99498     0.74978
  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.   -27.897     -29.571     -24.752       1.121      -0.995       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)
 -----------------------------------------------------------------------------------
      2.14832      0.27763      6.56845         0.002481     -0.000175      0.000819
     -4.29044      2.33774      9.18179        -0.006820     -0.012003     -0.016106
      1.20536     -1.83152      4.83788        -0.028766      0.014193     -0.000635
      0.18993     -1.63152      5.20390        -0.006476      0.008236     -0.000738
      1.17512     -2.23272      3.82076        -0.008190      0.003281     -0.000120
      1.72829     -2.52022      5.50970        -0.010546      0.001401      0.000301
     -5.04462     -1.76239      9.70633        -0.001936      0.001772      0.000457
     -4.19310     -3.37129      7.79178         0.001270      0.001490      0.001641
     -3.33156     -0.85225      7.88629         0.000021      0.002114      0.002774
     -1.68829      0.08139      9.78976         0.002824      0.001156      0.000809
     -1.71808      1.33301      2.42565         0.001314      0.000940     -0.000204
     -1.66437      1.09444      7.34408         0.002761     -0.001333     -0.000552
     -1.07305      1.91557      4.89333         0.005404     -0.004671     -0.000905
     -0.79446      3.53387      6.96132        -0.000564     -0.001150     -0.002417
     -0.74086     -1.37754      7.75813        -0.000671     -0.001555      0.001789
     -0.51895     -1.05931     11.93809         0.001249      0.000187      0.000919
     -4.63823      1.49583      9.87618         0.018267     -0.005742      0.004989
      0.78850     -3.48771      7.71519        -0.001442     -0.000762      0.000380
      0.86842      5.53590      6.62336         0.002409     -0.003228     -0.003266
      0.78491      1.10916      3.14053         0.002645      0.001757     -0.007081
      0.85338     -1.86019      9.84152         0.001148     -0.000407      0.000545
      0.90073      1.46911      6.61791         0.003605      0.002326      0.003020
      1.54178     -4.91880      9.80666         0.002721      0.001742     -0.000038
      1.91769     -1.08914      7.57469        -0.000595     -0.000545     -0.000422
      1.96863     -0.55555      4.84814        -0.008259      0.001178      0.000452
     -2.11338      1.02395     12.22152        -0.002401     -0.001767      0.000334
     -5.83464     -1.31968      7.22005         0.001246      0.000606     -0.000432
     -1.69601      6.01184      7.14664         0.003405     -0.001672      0.003222
      3.40358      1.22676      3.49895         0.000850     -0.001972      0.006915
      3.72696      0.90379      6.57388         0.002537     -0.002013     -0.002041
      4.57358      3.38653      6.99531         0.000713     -0.000216      0.000358
     -4.59671     -1.82979      8.14447         0.000573      0.002327      0.002103
     -1.84933     -0.27061      8.20085         0.001973      0.000441      0.002426
     -1.85074     -0.32772     11.35938         0.001608     -0.001459      0.000179
     -0.65168      5.03429      6.36414         0.001939     -0.001353     -0.000501
     -0.61006      1.97958      6.46296         0.004773     -0.001930     -0.000411
     -0.56690      1.98296      3.35283         0.004542      0.000592     -0.002623
      0.73272     -1.93536      8.23090        -0.000040     -0.001008      0.001139
      0.76263     -1.94072     11.44854         0.001625      0.000007      0.000960
      0.92183     -4.98815      8.31355        -0.000066     -0.000744      0.001784
      2.12602      0.27113      3.36428         0.000470     -0.000253      0.001331
      4.96986      1.88394      6.45391         0.002397      0.000214     -0.001156
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26437201 eV

  ML energy  without entropy=     -320.26437201  ML energy(sigma->0) =     -320.26437201

      MLFF:  cpu time      0.0163: real time      0.0194
     LOOP+:  cpu time      0.0163: real time      0.0194

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.80408779 E(eV): -.32026437E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1013  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00977   -14.85111   -12.42918     0.56096    -0.49916     0.37663
  in kB     -27.89805   -29.57344   -24.75059     1.11705    -0.99400     0.75000
  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.   -27.898     -29.573     -24.751       1.117      -0.994       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)
 -----------------------------------------------------------------------------------
      2.14834      0.27763      6.56846         0.002476     -0.000187      0.000840
     -4.29059      2.33749      9.18145        -0.006681     -0.011909     -0.015997
      1.20478     -1.83124      4.83786        -0.028729      0.014220     -0.000645
      0.18941     -1.63087      5.20384        -0.006467      0.008241     -0.000741
      1.17446     -2.23247      3.82075        -0.008177      0.003290     -0.000123
      1.72745     -2.52011      5.50973        -0.010538      0.001409      0.000298
     -5.04465     -1.76236      9.70633        -0.001932      0.001751      0.000459
     -4.19308     -3.37127      7.79180         0.001263      0.001480      0.001632
     -3.33156     -0.85221      7.88633         0.000018      0.002098      0.002773
     -1.68825      0.08141      9.78978         0.002812      0.001160      0.000806
     -1.71806      1.33303      2.42565         0.001301      0.000934     -0.000189
     -1.66433      1.09442      7.34407         0.002733     -0.001337     -0.000562
     -1.07297      1.91550      4.89332         0.005430     -0.004676     -0.000897
     -0.79447      3.53385      6.96128        -0.000551     -0.001153     -0.002406
     -0.74087     -1.37757      7.75815        -0.000668     -0.001548      0.001796
     -0.51893     -1.05931     11.93810         0.001244      0.000180      0.000907
     -4.63795      1.49574      9.87626         0.018150     -0.005675      0.004876
      0.78848     -3.48772      7.71519        -0.001449     -0.000767      0.000379
      0.86845      5.53585      6.62331         0.002398     -0.003208     -0.003255
      0.78495      1.10919      3.14043         0.002642      0.001753     -0.007099
      0.85339     -1.86019      9.84153         0.001156     -0.000416      0.000542
      0.90078      1.46914      6.61795         0.003591      0.002301      0.003068
      1.54182     -4.91877      9.80666         0.002706      0.001727     -0.000032
      1.91768     -1.08915      7.57468        -0.000586     -0.000569     -0.000431
      1.96850     -0.55553      4.84815        -0.008233      0.001211      0.000449
     -2.11342      1.02392     12.22153        -0.002375     -0.001761      0.000341
     -5.83462     -1.31967      7.22004         0.001237      0.000591     -0.000426
     -1.69596      6.01181      7.14669         0.003393     -0.001676      0.003211
      3.40359      1.22673      3.49906         0.000856     -0.001970      0.006871
      3.72700      0.90376      6.57385         0.002531     -0.002020     -0.002024
      4.57359      3.38653      6.99532         0.000698     -0.000223      0.000357
     -4.59670     -1.82977      8.14448         0.000563      0.002306      0.002101
     -1.84932     -0.27061      8.20087         0.001955      0.000438      0.002422
     -1.85073     -0.32773     11.35938         0.001606     -0.001450      0.000177
     -0.65167      5.03428      6.36413         0.001936     -0.001361     -0.000496
     -0.61002      1.97957      6.46296         0.004768     -0.001943     -0.000385
     -0.56686      1.98296      3.35281         0.004540      0.000580     -0.002622
      0.73272     -1.93536      8.23091        -0.000040     -0.001019      0.001134
      0.76264     -1.94072     11.44855         0.001617     -0.000010      0.000951
      0.92183     -4.98816      8.31356        -0.000053     -0.000749      0.001780
      2.12602      0.27113      3.36429         0.000476     -0.000240      0.001298
      4.96989      1.88394      6.45390         0.002381      0.000200     -0.001139
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26443918 eV

  ML energy  without entropy=     -320.26443918  ML energy(sigma->0) =     -320.26443918

      MLFF:  cpu time      0.0155: real time      0.0203
     LOOP+:  cpu time      0.0155: real time      0.0203

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.80573670 E(eV): -.32026444E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1014  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01041   -14.85216   -12.42827     0.55895    -0.49867     0.37673
  in kB     -27.89934   -29.57553   -24.74876     1.11304    -0.99301     0.75020
  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.   -27.899     -29.575     -24.749       1.113      -0.993       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)
 -----------------------------------------------------------------------------------
      2.14836      0.27763      6.56846         0.002472     -0.000199      0.000861
     -4.29074      2.33724      9.18112        -0.006544     -0.011817     -0.015890
      1.20421     -1.83096      4.83785        -0.028692      0.014247     -0.000655
      0.18889     -1.63021      5.20378        -0.006457      0.008245     -0.000745
      1.17381     -2.23221      3.82074        -0.008164      0.003298     -0.000126
      1.72660     -2.52001      5.50975        -0.010530      0.001416      0.000295
     -5.04468     -1.76234      9.70634        -0.001928      0.001731      0.000461
     -4.19306     -3.37125      7.79183         0.001257      0.001470      0.001624
     -3.33156     -0.85218      7.88637         0.000015      0.002082      0.002772
     -1.68821      0.08143      9.78979         0.002800      0.001164      0.000804
     -1.71804      1.33304      2.42565         0.001289      0.000928     -0.000175
     -1.66429      1.09440      7.34406         0.002705     -0.001339     -0.000571
     -1.07289      1.91543      4.89330         0.005455     -0.004681     -0.000890
     -0.79447      3.53383      6.96125        -0.000537     -0.001157     -0.002395
     -0.74088     -1.37759      7.75818        -0.000666     -0.001540      0.001802
     -0.51892     -1.05931     11.93812         0.001239      0.000173      0.000895
     -4.63767      1.49565      9.87634         0.018034     -0.005610      0.004765
      0.78846     -3.48773      7.71520        -0.001455     -0.000773      0.000378
      0.86849      5.53580      6.62326         0.002387     -0.003188     -0.003245
      0.78499      1.10921      3.14032         0.002640      0.001748     -0.007116
      0.85341     -1.86020      9.84154         0.001163     -0.000426      0.000538
      0.90084      1.46918      6.61799         0.003577      0.002277      0.003115
      1.54186     -4.91875      9.80666         0.002691      0.001712     -0.000026
      1.91767     -1.08915      7.57468        -0.000577     -0.000592     -0.000440
      1.96838     -0.55552      4.84816        -0.008207      0.001244      0.000445
     -2.11346      1.02389     12.22153        -0.002348     -0.001756      0.000349
     -5.83460     -1.31966      7.22004         0.001227      0.000577     -0.000421
     -1.69591      6.01179      7.14674         0.003381     -0.001679      0.003199
      3.40360      1.22670      3.49917         0.000862     -0.001968      0.006827
      3.72704      0.90373      6.57382         0.002524     -0.002027     -0.002007
      4.57360      3.38653      6.99532         0.000683     -0.000230      0.000356
     -4.59670     -1.82975      8.14450         0.000553      0.002284      0.002100
     -1.84930     -0.27060      8.20089         0.001937      0.000436      0.002418
     -1.85072     -0.32775     11.35938         0.001604     -0.001441      0.000175
     -0.65165      5.03427      6.36413         0.001934     -0.001369     -0.000491
     -0.60998      1.97955      6.46295         0.004763     -0.001955     -0.000359
     -0.56682      1.98297      3.35279         0.004539      0.000568     -0.002621
      0.73272     -1.93537      8.23092        -0.000039     -0.001030      0.001129
      0.76266     -1.94072     11.44856         0.001608     -0.000028      0.000943
      0.92183     -4.98816      8.31358        -0.000041     -0.000755      0.001776
      2.12602      0.27112      3.36430         0.000482     -0.000227      0.001266
      4.96991      1.88394      6.45389         0.002364      0.000186     -0.001123
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26450611 eV

  ML energy  without entropy=     -320.26450611  ML energy(sigma->0) =     -320.26450611

      MLFF:  cpu time      0.0145: real time      0.0147
     LOOP+:  cpu time      0.0145: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.80738539 E(eV): -.32026451E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1015  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01104   -14.85318   -12.42735     0.55695    -0.49818     0.37683
  in kB     -27.90058   -29.57757   -24.74693     1.10907    -0.99204     0.75039
  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.   -27.900     -29.577     -24.747       1.109      -0.992       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)
 -----------------------------------------------------------------------------------
      2.14839      0.27763      6.56847         0.002468     -0.000211      0.000882
     -4.29089      2.33700      9.18080        -0.006409     -0.011725     -0.015784
      1.20363     -1.83068      4.83784        -0.028656      0.014273     -0.000666
      0.18837     -1.62956      5.20372        -0.006447      0.008249     -0.000749
      1.17315     -2.23195      3.82073        -0.008152      0.003307     -0.000128
      1.72576     -2.51990      5.50978        -0.010523      0.001424      0.000292
     -5.04471     -1.76231      9.70635        -0.001924      0.001712      0.000463
     -4.19304     -3.37122      7.79185         0.001251      0.001460      0.001616
     -3.33156     -0.85215      7.88641         0.000011      0.002066      0.002771
     -1.68816      0.08144      9.78980         0.002788      0.001169      0.000801
     -1.71802      1.33306      2.42564         0.001277      0.000923     -0.000160
     -1.66424      1.09438      7.34405         0.002678     -0.001342     -0.000581
     -1.07281      1.91536      4.89329         0.005480     -0.004685     -0.000882
     -0.79448      3.53382      6.96121        -0.000524     -0.001160     -0.002384
     -0.74089     -1.37762      7.75821        -0.000663     -0.001533      0.001808
     -0.51890     -1.05930     11.93813         0.001234      0.000165      0.000883
     -4.63739      1.49556      9.87642         0.017918     -0.005545      0.004656
      0.78844     -3.48774      7.71521        -0.001461     -0.000779      0.000377
      0.86853      5.53576      6.62321         0.002377     -0.003168     -0.003235
      0.78503      1.10924      3.14022         0.002637      0.001743     -0.007133
      0.85343     -1.86021      9.84155         0.001170     -0.000435      0.000535
      0.90089      1.46922      6.61804         0.003563      0.002252      0.003162
      1.54191     -4.91872      9.80666         0.002676      0.001697     -0.000019
      1.91766     -1.08916      7.57467        -0.000568     -0.000616     -0.000449
      1.96825     -0.55550      4.84816        -0.008182      0.001276      0.000442
     -2.11350      1.02387     12.22154        -0.002322     -0.001751      0.000356
     -5.83458     -1.31965      7.22003         0.001218      0.000563     -0.000415
     -1.69586      6.01176      7.14679         0.003369     -0.001682      0.003188
      3.40361      1.22667      3.49927         0.000868     -0.001966      0.006783
      3.72708      0.90370      6.57379         0.002518     -0.002034     -0.001991
      4.57361      3.38653      6.99533         0.000668     -0.000237      0.000355
     -4.59669     -1.82973      8.14452         0.000544      0.002264      0.002098
     -1.84928     -0.27060      8.20091         0.001920      0.000434      0.002413
     -1.85070     -0.32776     11.35938         0.001602     -0.001432      0.000173
     -0.65163      5.03426      6.36412         0.001932     -0.001377     -0.000485
     -0.60994      1.97953      6.46295         0.004758     -0.001968     -0.000333
     -0.56679      1.98297      3.35277         0.004537      0.000556     -0.002620
      0.73272     -1.93538      8.23093        -0.000039     -0.001041      0.001124
      0.76267     -1.94072     11.44857         0.001600     -0.000045      0.000936
      0.92183     -4.98817      8.31360        -0.000028     -0.000761      0.001772
      2.12603      0.27112      3.36431         0.000488     -0.000213      0.001235
      4.96993      1.88394      6.45388         0.002348      0.000172     -0.001106
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26457280 eV

  ML energy  without entropy=     -320.26457280  ML energy(sigma->0) =     -320.26457280

      MLFF:  cpu time      0.0176: real time      0.0193
     LOOP+:  cpu time      0.0176: real time      0.0193

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.80903388 E(eV): -.32026457E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1016  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01164   -14.85418   -12.42642     0.55496    -0.49769     0.37692
  in kB     -27.90178   -29.57955   -24.74510     1.10511    -0.99106     0.75057
  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.   -27.902     -29.579     -24.745       1.105      -0.991       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)
 -----------------------------------------------------------------------------------
      2.14841      0.27762      6.56848         0.002464     -0.000223      0.000903
     -4.29103      2.33675      9.18047        -0.006276     -0.011635     -0.015679
      1.20306     -1.83040      4.83783        -0.028621      0.014300     -0.000676
      0.18785     -1.62890      5.20366        -0.006437      0.008254     -0.000753
      1.17250     -2.23169      3.82072        -0.008139      0.003315     -0.000131
      1.72492     -2.51978      5.50980        -0.010515      0.001432      0.000289
     -5.04473     -1.76228      9.70635        -0.001920      0.001692      0.000465
     -4.19302     -3.37120      7.79188         0.001244      0.001451      0.001608
     -3.33156     -0.85212      7.88645         0.000008      0.002050      0.002769
     -1.68812      0.08146      9.78981         0.002776      0.001173      0.000799
     -1.71800      1.33307      2.42564         0.001265      0.000917     -0.000145
     -1.66420      1.09436      7.34405         0.002650     -0.001345     -0.000591
     -1.07273      1.91529      4.89328         0.005505     -0.004690     -0.000875
     -0.79449      3.53380      6.96117        -0.000511     -0.001163     -0.002373
     -0.74090     -1.37764      7.75823        -0.000660     -0.001526      0.001814
     -0.51888     -1.05930     11.93815         0.001228      0.000158      0.000871
     -4.63711      1.49547      9.87650         0.017804     -0.005482      0.004548
      0.78841     -3.48775      7.71521        -0.001467     -0.000784      0.000376
      0.86856      5.53571      6.62316         0.002366     -0.003149     -0.003224
      0.78507      1.10927      3.14011         0.002635      0.001738     -0.007150
      0.85345     -1.86021      9.84155         0.001177     -0.000444      0.000532
      0.90094      1.46925      6.61808         0.003549      0.002228      0.003209
      1.54195     -4.91869      9.80666         0.002662      0.001683     -0.000013
      1.91765     -1.08917      7.57466        -0.000560     -0.000639     -0.000458
      1.96813     -0.55549      4.84817        -0.008156      0.001308      0.000438
     -2.11353      1.02384     12.22154        -0.002296     -0.001745      0.000363
     -5.83456     -1.31964      7.22002         0.001209      0.000548     -0.000410
     -1.69581      6.01174      7.14684         0.003358     -0.001685      0.003177
      3.40363      1.22664      3.49938         0.000874     -0.001963      0.006740
      3.72712      0.90367      6.57376         0.002512     -0.002041     -0.001974
      4.57362      3.38652      6.99533         0.000654     -0.000244      0.000353
     -4.59669     -1.82971      8.14454         0.000534      0.002243      0.002097
     -1.84926     -0.27059      8.20094         0.001902      0.000431      0.002409
     -1.85069     -0.32777     11.35938         0.001600     -0.001423      0.000171
     -0.65162      5.03425      6.36412         0.001929     -0.001385     -0.000480
     -0.60990      1.97952      6.46295         0.004752     -0.001980     -0.000307
     -0.56675      1.98298      3.35275         0.004535      0.000544     -0.002619
      0.73272     -1.93539      8.23094        -0.000038     -0.001051      0.001118
      0.76269     -1.94072     11.44858         0.001592     -0.000062      0.000928
      0.92183     -4.98818      8.31361        -0.000016     -0.000766      0.001769
      2.12603      0.27112      3.36432         0.000494     -0.000200      0.001203
      4.96995      1.88395      6.45387         0.002333      0.000159     -0.001090
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26463924 eV

  ML energy  without entropy=     -320.26463924  ML energy(sigma->0) =     -320.26463924

      MLFF:  cpu time      0.0131: real time      0.0133
     LOOP+:  cpu time      0.0131: real time      0.0133

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.81068217 E(eV): -.32026464E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1017  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01223   -14.85515   -12.42550     0.55299    -0.49720     0.37700
  in kB     -27.90295   -29.58149   -24.74325     1.10118    -0.99009     0.75073
  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.   -27.903     -29.581     -24.743       1.101      -0.990       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)
 -----------------------------------------------------------------------------------
      2.14843      0.27762      6.56848         0.002460     -0.000234      0.000923
     -4.29117      2.33651      9.18015        -0.006145     -0.011545     -0.015576
      1.20248     -1.83012      4.83782        -0.028586      0.014327     -0.000686
      0.18733     -1.62824      5.20361        -0.006428      0.008258     -0.000758
      1.17184     -2.23143      3.82071        -0.008126      0.003323     -0.000134
      1.72407     -2.51967      5.50982        -0.010507      0.001439      0.000287
     -5.04476     -1.76226      9.70636        -0.001916      0.001672      0.000467
     -4.19300     -3.37118      7.79190         0.001238      0.001441      0.001600
     -3.33156     -0.85209      7.88649         0.000005      0.002035      0.002768
     -1.68808      0.08148      9.78982         0.002764      0.001177      0.000797
     -1.71798      1.33309      2.42563         0.001253      0.000911     -0.000131
     -1.66416      1.09434      7.34404         0.002623     -0.001348     -0.000600
     -1.07265      1.91522      4.89326         0.005530     -0.004694     -0.000867
     -0.79450      3.53378      6.96114        -0.000498     -0.001166     -0.002362
     -0.74091     -1.37766      7.75826        -0.000657     -0.001518      0.001820
     -0.51886     -1.05930     11.93816         0.001223      0.000151      0.000859
     -4.63684      1.49538      9.87658         0.017691     -0.005419      0.004442
      0.78839     -3.48777      7.71522        -0.001473     -0.000790      0.000375
      0.86860      5.53566      6.62311         0.002355     -0.003129     -0.003214
      0.78511      1.10929      3.14001         0.002632      0.001734     -0.007166
      0.85346     -1.86022      9.84156         0.001184     -0.000453      0.000528
      0.90100      1.46929      6.61812         0.003535      0.002204      0.003256
      1.54199     -4.91867      9.80666         0.002647      0.001668     -0.000007
      1.91764     -1.08917      7.57466        -0.000551     -0.000661     -0.000467
      1.96800     -0.55547      4.84818        -0.008130      0.001340      0.000434
     -2.11357      1.02381     12.22155        -0.002270     -0.001740      0.000370
     -5.83454     -1.31963      7.22002         0.001200      0.000535     -0.000404
     -1.69576      6.01171      7.14688         0.003346     -0.001688      0.003165
      3.40364      1.22661      3.49948         0.000880     -0.001961      0.006697
      3.72715      0.90364      6.57373         0.002506     -0.002048     -0.001958
      4.57364      3.38652      6.99534         0.000640     -0.000250      0.000352
     -4.59668     -1.82969      8.14456         0.000525      0.002222      0.002095
     -1.84925     -0.27059      8.20096         0.001885      0.000429      0.002405
     -1.85067     -0.32778     11.35938         0.001598     -0.001414      0.000169
     -0.65160      5.03424      6.36412         0.001927     -0.001392     -0.000475
     -0.60986      1.97950      6.46294         0.004747     -0.001992     -0.000281
     -0.56671      1.98298      3.35272         0.004534      0.000532     -0.002618
      0.73272     -1.93540      8.23095        -0.000038     -0.001062      0.001113
      0.76270     -1.94072     11.44859         0.001583     -0.000079      0.000920
      0.92183     -4.98818      8.31363        -0.000003     -0.000772      0.001765
      2.12603      0.27112      3.36434         0.000500     -0.000186      0.001171
      4.96997      1.88395      6.45386         0.002317      0.000145     -0.001074
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26470545 eV

  ML energy  without entropy=     -320.26470545  ML energy(sigma->0) =     -320.26470545

      MLFF:  cpu time      0.0120: real time      0.0160
     LOOP+:  cpu time      0.0120: real time      0.0160

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.81233026 E(eV): -.32026471E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1018  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01282   -14.85610   -12.42458     0.55103    -0.49672     0.37709
  in kB     -27.90412   -29.58337   -24.74142     1.09728    -0.98913     0.75091
  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.   -27.904     -29.583     -24.741       1.097      -0.989       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)
 -----------------------------------------------------------------------------------
      2.14845      0.27762      6.56849         0.002456     -0.000245      0.000943
     -4.29130      2.33627      9.17982        -0.006016     -0.011457     -0.015474
      1.20191     -1.82983      4.83780        -0.028551      0.014353     -0.000696
      0.18681     -1.62758      5.20355        -0.006418      0.008262     -0.000762
      1.17119     -2.23116      3.82070        -0.008113      0.003331     -0.000136
      1.72323     -2.51956      5.50985        -0.010502      0.001447      0.000286
     -5.04479     -1.76223      9.70637        -0.001909      0.001652      0.000467
     -4.19298     -3.37116      7.79193         0.001232      0.001432      0.001591
     -3.33156     -0.85205      7.88653         0.000001      0.002019      0.002767
     -1.68804      0.08150      9.78984         0.002752      0.001181      0.000794
     -1.71796      1.33310      2.42563         0.001241      0.000906     -0.000117
     -1.66412      1.09432      7.34403         0.002596     -0.001350     -0.000609
     -1.07257      1.91515      4.89325         0.005555     -0.004699     -0.000860
     -0.79451      3.53376      6.96110        -0.000485     -0.001169     -0.002351
     -0.74092     -1.37769      7.75829        -0.000654     -0.001511      0.001826
     -0.51884     -1.05930     11.93817         0.001218      0.000144      0.000847
     -4.63656      1.49530      9.87665         0.017579     -0.005358      0.004338
      0.78837     -3.48778      7.71522        -0.001479     -0.000795      0.000374
      0.86864      5.53561      6.62306         0.002345     -0.003110     -0.003204
      0.78515      1.10932      3.13990         0.002630      0.001729     -0.007182
      0.85348     -1.86022      9.84157         0.001191     -0.000462      0.000525
      0.90105      1.46932      6.61817         0.003521      0.002180      0.003302
      1.54203     -4.91864      9.80666         0.002633      0.001654     -0.000001
      1.91763     -1.08918      7.57465        -0.000543     -0.000684     -0.000475
      1.96788     -0.55545      4.84818        -0.008105      0.001371      0.000431
     -2.11361      1.02379     12.22155        -0.002244     -0.001735      0.000378
     -5.83452     -1.31962      7.22001         0.001191      0.000521     -0.000399
     -1.69571      6.01169      7.14693         0.003334     -0.001690      0.003154
      3.40365      1.22658      3.49958         0.000886     -0.001958      0.006654
      3.72719      0.90361      6.57370         0.002500     -0.002055     -0.001942
      4.57365      3.38652      6.99534         0.000626     -0.000257      0.000351
     -4.59668     -1.82967      8.14457         0.000515      0.002202      0.002094
     -1.84923     -0.27059      8.20098         0.001868      0.000427      0.002401
     -1.85066     -0.32780     11.35938         0.001596     -0.001405      0.000167
     -0.65158      5.03423      6.36411         0.001924     -0.001399     -0.000470
     -0.60982      1.97949      6.46294         0.004742     -0.002003     -0.000256
     -0.56667      1.98299      3.35270         0.004532      0.000520     -0.002617
      0.73272     -1.93541      8.23096        -0.000037     -0.001072      0.001108
      0.76272     -1.94072     11.44859         0.001575     -0.000096      0.000912
      0.92183     -4.98819      8.31364         0.000010     -0.000777      0.001761
      2.12604      0.27111      3.36435         0.000506     -0.000173      0.001140
      4.96999      1.88395      6.45385         0.002302      0.000132     -0.001059
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26477143 eV

  ML energy  without entropy=     -320.26477143  ML energy(sigma->0) =     -320.26477143

      MLFF:  cpu time      0.0100: real time      0.0139
     LOOP+:  cpu time      0.0100: real time      0.0139

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.81397815 E(eV): -.32026477E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1019  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01336   -14.85702   -12.42365     0.54908    -0.49624     0.37716
  in kB     -27.90521   -29.58520   -24.73957     1.09340    -0.98817     0.75105
  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.   -27.905     -29.585     -24.740       1.093      -0.988       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)
 -----------------------------------------------------------------------------------
      2.14848      0.27762      6.56850         0.002452     -0.000256      0.000963
     -4.29144      2.33603      9.17950        -0.005889     -0.011370     -0.015373
      1.20133     -1.82955      4.83779        -0.028516      0.014378     -0.000707
      0.18630     -1.62692      5.20349        -0.006409      0.008267     -0.000767
      1.17053     -2.23090      3.82069        -0.008101      0.003339     -0.000139
      1.72238     -2.51945      5.50987        -0.010494      0.001455      0.000284
     -5.04482     -1.76220      9.70638        -0.001905      0.001633      0.000469
     -4.19297     -3.37113      7.79195         0.001226      0.001422      0.001583
     -3.33156     -0.85202      7.88658        -0.000002      0.002004      0.002766
     -1.68799      0.08151      9.78985         0.002740      0.001185      0.000792
     -1.71794      1.33311      2.42563         0.001229      0.000900     -0.000102
     -1.66408      1.09430      7.34402         0.002569     -0.001353     -0.000619
     -1.07249      1.91508      4.89323         0.005579     -0.004703     -0.000852
     -0.79452      3.53375      6.96106        -0.000472     -0.001171     -0.002341
     -0.74093     -1.37771      7.75831        -0.000652     -0.001504      0.001832
     -0.51882     -1.05929     11.93819         0.001213      0.000137      0.000835
     -4.63629      1.49521      9.87673         0.017468     -0.005297      0.004235
      0.78835     -3.48779      7.71523        -0.001484     -0.000801      0.000373
      0.86867      5.53556      6.62302         0.002334     -0.003091     -0.003195
      0.78519      1.10935      3.13979         0.002627      0.001725     -0.007198
      0.85350     -1.86023      9.84158         0.001198     -0.000471      0.000522
      0.90111      1.46936      6.61822         0.003508      0.002156      0.003348
      1.54207     -4.91861      9.80665         0.002619      0.001639      0.000005
      1.91763     -1.08919      7.57464        -0.000534     -0.000706     -0.000484
      1.96776     -0.55543      4.84819        -0.008080      0.001401      0.000427
     -2.11364      1.02376     12.22156        -0.002218     -0.001730      0.000385
     -5.83450     -1.31961      7.22000         0.001183      0.000507     -0.000394
     -1.69566      6.01166      7.14698         0.003323     -0.001693      0.003143
      3.40366      1.22655      3.49969         0.000892     -0.001956      0.006612
      3.72723      0.90358      6.57366         0.002494     -0.002061     -0.001926
      4.57366      3.38651      6.99535         0.000612     -0.000264      0.000350
     -4.59667     -1.82965      8.14459         0.000506      0.002181      0.002092
     -1.84921     -0.27058      8.20100         0.001851      0.000425      0.002397
     -1.85065     -0.32781     11.35939         0.001594     -0.001397      0.000164
     -0.65157      5.03421      6.36411         0.001922     -0.001407     -0.000465
     -0.60978      1.97947      6.46294         0.004736     -0.002015     -0.000230
     -0.56663      1.98299      3.35268         0.004530      0.000508     -0.002615
      0.73272     -1.93541      8.23097        -0.000036     -0.001082      0.001103
      0.76273     -1.94072     11.44860         0.001567     -0.000113      0.000905
      0.92183     -4.98820      8.31366         0.000023     -0.000782      0.001757
      2.12604      0.27111      3.36436         0.000512     -0.000160      0.001109
      4.97001      1.88395      6.45384         0.002287      0.000118     -0.001043
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26483719 eV

  ML energy  without entropy=     -320.26483719  ML energy(sigma->0) =     -320.26483719

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.81562586 E(eV): -.32026484E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1020  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01390   -14.85791   -12.42272     0.54715    -0.49576     0.37723
  in kB     -27.90627   -29.58698   -24.73772     1.08955    -0.98721     0.75118
  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.   -27.906     -29.587     -24.738       1.089      -0.987       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)
 -----------------------------------------------------------------------------------
      2.14850      0.27762      6.56850         0.002448     -0.000267      0.000982
     -4.29157      2.33580      9.17918        -0.005764     -0.011285     -0.015274
      1.20076     -1.82926      4.83778        -0.028481      0.014404     -0.000717
      0.18578     -1.62626      5.20343        -0.006400      0.008272     -0.000772
      1.16987     -2.23063      3.82068        -0.008088      0.003346     -0.000141
      1.72154     -2.51933      5.50990        -0.010487      0.001463      0.000281
     -5.04485     -1.76218      9.70638        -0.001901      0.001614      0.000471
     -4.19295     -3.37111      7.79198         0.001219      0.001413      0.001576
     -3.33156     -0.85199      7.88662        -0.000006      0.001988      0.002764
     -1.68795      0.08153      9.78986         0.002728      0.001189      0.000789
     -1.71792      1.33313      2.42563         0.001217      0.000895     -0.000088
     -1.66404      1.09428      7.34401         0.002542     -0.001355     -0.000628
     -1.07241      1.91501      4.89322         0.005603     -0.004707     -0.000845
     -0.79453      3.53373      6.96103        -0.000460     -0.001174     -0.002330
     -0.74094     -1.37773      7.75834        -0.000649     -0.001497      0.001837
     -0.51880     -1.05929     11.93820         0.001209      0.000130      0.000824
     -4.63602      1.49513      9.87680         0.017358     -0.005237      0.004134
      0.78833     -3.48780      7.71523        -0.001489     -0.000806      0.000372
      0.86871      5.53551      6.62297         0.002324     -0.003072     -0.003185
      0.78523      1.10937      3.13969         0.002625      0.001720     -0.007214
      0.85351     -1.86024      9.84159         0.001205     -0.000480      0.000518
      0.90116      1.46939      6.61826         0.003494      0.002133      0.003393
      1.54211     -4.91859      9.80665         0.002605      0.001625      0.000011
      1.91762     -1.08920      7.57464        -0.000526     -0.000728     -0.000492
      1.96763     -0.55541      4.84820        -0.008055      0.001432      0.000423
     -2.11368      1.02373     12.22156        -0.002193     -0.001725      0.000392
     -5.83449     -1.31960      7.22000         0.001174      0.000494     -0.000389
     -1.69560      6.01164      7.14703         0.003311     -0.001696      0.003132
      3.40368      1.22652      3.49979         0.000898     -0.001953      0.006570
      3.72727      0.90355      6.57363         0.002488     -0.002067     -0.001910
      4.57367      3.38651      6.99536         0.000598     -0.000270      0.000348
     -4.59667     -1.82963      8.14461         0.000497      0.002161      0.002091
     -1.84920     -0.27058      8.20102         0.001834      0.000423      0.002393
     -1.85063     -0.32782     11.35939         0.001592     -0.001388      0.000162
     -0.65155      5.03420      6.36410         0.001920     -0.001414     -0.000460
     -0.60974      1.97945      6.46293         0.004731     -0.002026     -0.000204
     -0.56659      1.98300      3.35266         0.004529      0.000497     -0.002614
      0.73272     -1.93542      8.23098        -0.000036     -0.001091      0.001098
      0.76274     -1.94072     11.44861         0.001559     -0.000129      0.000897
      0.92183     -4.98820      8.31367         0.000036     -0.000788      0.001753
      2.12605      0.27111      3.36437         0.000518     -0.000146      0.001079
      4.97003      1.88395      6.45383         0.002272      0.000105     -0.001027
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26490273 eV

  ML energy  without entropy=     -320.26490273  ML energy(sigma->0) =     -320.26490273

      MLFF:  cpu time      0.0098: real time      0.0172
     LOOP+:  cpu time      0.0098: real time      0.0172

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.81727339 E(eV): -.32026490E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1021  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01439   -14.85874   -12.42178     0.54520    -0.49526     0.37727
  in kB     -27.90726   -29.58864   -24.73584     1.08567    -0.98622     0.75127
  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.   -27.907     -29.589     -24.736       1.086      -0.986       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)
 -----------------------------------------------------------------------------------
      2.14852      0.27762      6.56851         0.002448     -0.000283      0.000999
     -4.29170      2.33556      9.17887        -0.005640     -0.011200     -0.015176
      1.20018     -1.82898      4.83776        -0.028447      0.014429     -0.000726
      0.18526     -1.62560      5.20337        -0.006391      0.008276     -0.000778
      1.16922     -2.23037      3.82067        -0.008075      0.003353     -0.000144
      1.72069     -2.51922      5.50992        -0.010479      0.001470      0.000279
     -5.04488     -1.76215      9.70639        -0.001897      0.001595      0.000473
     -4.19293     -3.37109      7.79200         0.001213      0.001403      0.001568
     -3.33156     -0.85196      7.88666        -0.000009      0.001973      0.002763
     -1.68791      0.08155      9.78987         0.002717      0.001193      0.000787
     -1.71791      1.33314      2.42562         0.001205      0.000889     -0.000074
     -1.66400      1.09426      7.34400         0.002515     -0.001357     -0.000637
     -1.07232      1.91494      4.89321         0.005627     -0.004712     -0.000837
     -0.79453      3.53371      6.96099        -0.000448     -0.001177     -0.002320
     -0.74095     -1.37776      7.75837        -0.000646     -0.001490      0.001843
     -0.51878     -1.05929     11.93821         0.001204      0.000123      0.000812
     -4.63575      1.49504      9.87687         0.017249     -0.005178      0.004034
      0.78831     -3.48781      7.71524        -0.001494     -0.000811      0.000371
      0.86874      5.53546      6.62292         0.002314     -0.003053     -0.003176
      0.78527      1.10940      3.13958         0.002623      0.001716     -0.007229
      0.85353     -1.86024      9.84160         0.001211     -0.000489      0.000515
      0.90121      1.46942      6.61831         0.003481      0.002110      0.003438
      1.54215     -4.91856      9.80665         0.002592      0.001611      0.000017
      1.91761     -1.08921      7.57463        -0.000517     -0.000749     -0.000500
      1.96751     -0.55539      4.84820        -0.008035      0.001468      0.000423
     -2.11371      1.02371     12.22157        -0.002168     -0.001720      0.000399
     -5.83447     -1.31959      7.21999         0.001165      0.000480     -0.000383
     -1.69555      6.01161      7.14708         0.003300     -0.001698      0.003121
      3.40369      1.22650      3.49989         0.000904     -0.001950      0.006528
      3.72731      0.90352      6.57360         0.002482     -0.002074     -0.001895
      4.57368      3.38651      6.99536         0.000585     -0.000277      0.000347
     -4.59666     -1.82961      8.14463         0.000488      0.002141      0.002089
     -1.84918     -0.27058      8.20104         0.001818      0.000421      0.002389
     -1.85062     -0.32783     11.35939         0.001591     -0.001380      0.000160
     -0.65153      5.03419      6.36410         0.001917     -0.001421     -0.000456
     -0.60969      1.97943      6.46293         0.004726     -0.002037     -0.000179
     -0.56655      1.98300      3.35263         0.004527      0.000485     -0.002613
      0.73272     -1.93543      8.23099        -0.000035     -0.001101      0.001093
      0.76276     -1.94072     11.44862         0.001551     -0.000146      0.000890
      0.92183     -4.98821      8.31369         0.000049     -0.000793      0.001749
      2.12605      0.27111      3.36438         0.000524     -0.000133      0.001048
      4.97005      1.88396      6.45382         0.002257      0.000092     -0.001012
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26496805 eV

  ML energy  without entropy=     -320.26496805  ML energy(sigma->0) =     -320.26496805

      MLFF:  cpu time      0.0098: real time      0.0145
     LOOP+:  cpu time      0.0098: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.81892072 E(eV): -.32026497E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1022  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01489   -14.85959   -12.42084     0.54329    -0.49478     0.37733
  in kB     -27.90824   -29.59032   -24.73398     1.08186    -0.98527     0.75138
  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.   -27.908     -29.590     -24.734       1.082      -0.985       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)
 -----------------------------------------------------------------------------------
      2.14854      0.27761      6.56852         0.002444     -0.000294      0.001018
     -4.29183      2.33533      9.17855        -0.005519     -0.011116     -0.015080
      1.19960     -1.82869      4.83775        -0.028413      0.014454     -0.000736
      0.18474     -1.62493      5.20331        -0.006382      0.008281     -0.000783
      1.16856     -2.23010      3.82066        -0.008062      0.003361     -0.000146
      1.71985     -2.51910      5.50994        -0.010472      0.001478      0.000276
     -5.04491     -1.76212      9.70640        -0.001894      0.001576      0.000475
     -4.19291     -3.37107      7.79202         0.001207      0.001394      0.001560
     -3.33156     -0.85193      7.88670        -0.000013      0.001958      0.002762
     -1.68787      0.08157      9.78988         0.002705      0.001197      0.000785
     -1.71789      1.33316      2.42562         0.001194      0.000883     -0.000060
     -1.66396      1.09424      7.34400         0.002489     -0.001360     -0.000646
     -1.07224      1.91487      4.89319         0.005651     -0.004716     -0.000830
     -0.79454      3.53369      6.96096        -0.000435     -0.001179     -0.002309
     -0.74096     -1.37778      7.75839        -0.000643     -0.001482      0.001848
     -0.51877     -1.05929     11.93823         0.001199      0.000115      0.000800
     -4.63548      1.49496      9.87694         0.017141     -0.005120      0.003937
      0.78828     -3.48782      7.71525        -0.001499     -0.000816      0.000370
      0.86878      5.53542      6.62287         0.002304     -0.003034     -0.003166
      0.78531      1.10942      3.13947         0.002620      0.001711     -0.007244
      0.85355     -1.86025      9.84160         0.001218     -0.000498      0.000512
      0.90127      1.46946      6.61836         0.003468      0.002087      0.003483
      1.54219     -4.91854      9.80665         0.002578      0.001597      0.000023
      1.91760     -1.08922      7.57462        -0.000509     -0.000771     -0.000509
      1.96739     -0.55538      4.84821        -0.008010      0.001497      0.000419
     -2.11375      1.02368     12.22157        -0.002143     -0.001715      0.000406
     -5.83445     -1.31958      7.21998         0.001157      0.000467     -0.000378
     -1.69550      6.01159      7.14713         0.003289     -0.001701      0.003110
      3.40370      1.22647      3.49999         0.000910     -0.001948      0.006486
      3.72734      0.90349      6.57357         0.002477     -0.002080     -0.001879
      4.57369      3.38650      6.99537         0.000571     -0.000284      0.000346
     -4.59666     -1.82959      8.14465         0.000479      0.002121      0.002087
     -1.84916     -0.27057      8.20106         0.001801      0.000419      0.002385
     -1.85060     -0.32785     11.35939         0.001589     -0.001371      0.000158
     -0.65152      5.03418      6.36409         0.001915     -0.001428     -0.000451
     -0.60965      1.97942      6.46293         0.004720     -0.002048     -0.000154
     -0.56651      1.98301      3.35261         0.004525      0.000473     -0.002611
      0.73272     -1.93544      8.23100        -0.000034     -0.001110      0.001088
      0.76277     -1.94072     11.44863         0.001543     -0.000162      0.000882
      0.92183     -4.98822      8.31370         0.000062     -0.000798      0.001745
      2.12606      0.27111      3.36439         0.000531     -0.000120      0.001018
      4.97007      1.88396      6.45381         0.002243      0.000079     -0.000997
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26503316 eV

  ML energy  without entropy=     -320.26503316  ML energy(sigma->0) =     -320.26503316

      MLFF:  cpu time      0.0098: real time      0.0189
     LOOP+:  cpu time      0.0098: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.82056788 E(eV): -.32026503E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1023  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01536   -14.86041   -12.41991     0.54139    -0.49431     0.37737
  in kB     -27.90920   -29.59196   -24.73212     1.07808    -0.98433     0.75148
  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.   -27.909     -29.592     -24.732       1.078      -0.984       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)
 -----------------------------------------------------------------------------------
      2.14856      0.27761      6.56853         0.002439     -0.000303      0.001037
     -4.29195      2.33509      9.17824        -0.005399     -0.011034     -0.014984
      1.19903     -1.82840      4.83774        -0.028379      0.014479     -0.000746
      0.18422     -1.62427      5.20324        -0.006373      0.008286     -0.000789
      1.16791     -2.22984      3.82065        -0.008049      0.003368     -0.000149
      1.71900     -2.51899      5.50997        -0.010465      0.001486      0.000274
     -5.04494     -1.76210      9.70640        -0.001890      0.001557      0.000477
     -4.19289     -3.37105      7.79205         0.001200      0.001385      0.001552
     -3.33156     -0.85190      7.88674        -0.000016      0.001944      0.002760
     -1.68782      0.08158      9.78990         0.002693      0.001201      0.000783
     -1.71787      1.33317      2.42562         0.001183      0.000878     -0.000046
     -1.66392      1.09422      7.34399         0.002463     -0.001362     -0.000655
     -1.07216      1.91480      4.89318         0.005675     -0.004720     -0.000822
     -0.79455      3.53368      6.96092        -0.000423     -0.001181     -0.002299
     -0.74097     -1.37780      7.75842        -0.000641     -0.001475      0.001854
     -0.51875     -1.05928     11.93824         0.001194      0.000108      0.000789
     -4.63521      1.49488      9.87701         0.017034     -0.005063      0.003840
      0.78826     -3.48784      7.71525        -0.001503     -0.000821      0.000369
      0.86881      5.53537      6.62282         0.002294     -0.003016     -0.003157
      0.78535      1.10945      3.13936         0.002618      0.001707     -0.007259
      0.85357     -1.86026      9.84161         0.001224     -0.000506      0.000509
      0.90132      1.46949      6.61841         0.003454      0.002064      0.003528
      1.54223     -4.91851      9.80665         0.002565      0.001583      0.000029
      1.91759     -1.08923      7.57462        -0.000501     -0.000792     -0.000517
      1.96726     -0.55536      4.84822        -0.007986      0.001525      0.000415
     -2.11378      1.02365     12.22158        -0.002118     -0.001710      0.000413
     -5.83443     -1.31957      7.21998         0.001148      0.000454     -0.000373
     -1.69545      6.01156      7.14717         0.003278     -0.001703      0.003099
      3.40372      1.22644      3.50010         0.000916     -0.001945      0.006445
      3.72738      0.90346      6.57355         0.002471     -0.002086     -0.001864
      4.57370      3.38650      6.99537         0.000558     -0.000290      0.000345
     -4.59665     -1.82957      8.14466         0.000470      0.002102      0.002085
     -1.84915     -0.27057      8.20108         0.001785      0.000417      0.002381
     -1.85059     -0.32786     11.35939         0.001587     -0.001363      0.000156
     -0.65150      5.03417      6.36409         0.001912     -0.001434     -0.000447
     -0.60961      1.97940      6.46293         0.004715     -0.002058     -0.000128
     -0.56647      1.98301      3.35259         0.004524      0.000462     -0.002610
      0.73272     -1.93545      8.23101        -0.000033     -0.001120      0.001083
      0.76278     -1.94072     11.44863         0.001535     -0.000179      0.000875
      0.92183     -4.98822      8.31372         0.000075     -0.000802      0.001741
      2.12606      0.27110      3.36440         0.000537     -0.000107      0.000988
      4.97009      1.88396      6.45381         0.002229      0.000066     -0.000982
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26509806 eV

  ML energy  without entropy=     -320.26509806  ML energy(sigma->0) =     -320.26509806

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.82221486 E(eV): -.32026510E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1024  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01583   -14.86121   -12.41897     0.53950    -0.49384     0.37742
  in kB     -27.91011   -29.59355   -24.73025     1.07432    -0.98339     0.75156
  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.   -27.910     -29.593     -24.730       1.074      -0.983       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)
 -----------------------------------------------------------------------------------
      2.14859      0.27761      6.56854         0.002435     -0.000313      0.001056
     -4.29207      2.33486      9.17793        -0.005281     -0.010953     -0.014890
      1.19845     -1.82811      4.83772        -0.028345      0.014504     -0.000756
      0.18371     -1.62360      5.20318        -0.006364      0.008291     -0.000794
      1.16726     -2.22957      3.82064        -0.008036      0.003375     -0.000151
      1.71815     -2.51887      5.50999        -0.010458      0.001493      0.000272
     -5.04497     -1.76207      9.70641        -0.001886      0.001539      0.000479
     -4.19287     -3.37102      7.79207         0.001194      0.001376      0.001544
     -3.33156     -0.85187      7.88679        -0.000020      0.001929      0.002759
     -1.68778      0.08160      9.78991         0.002682      0.001205      0.000780
     -1.71785      1.33318      2.42562         0.001171      0.000872     -0.000032
     -1.66388      1.09420      7.34398         0.002437     -0.001364     -0.000663
     -1.07207      1.91473      4.89317         0.005698     -0.004724     -0.000815
     -0.79456      3.53366      6.96089        -0.000412     -0.001184     -0.002288
     -0.74098     -1.37782      7.75845        -0.000638     -0.001468      0.001859
     -0.51873     -1.05928     11.93825         0.001189      0.000101      0.000778
     -4.63494      1.49480      9.87707         0.016928     -0.005006      0.003745
      0.78824     -3.48785      7.71526        -0.001507     -0.000826      0.000368
      0.86885      5.53532      6.62277         0.002284     -0.002997     -0.003148
      0.78539      1.10948      3.13926         0.002616      0.001703     -0.007274
      0.85359     -1.86026      9.84162         0.001231     -0.000515      0.000505
      0.90137      1.46952      6.61846         0.003441      0.002041      0.003572
      1.54227     -4.91849      9.80665         0.002552      0.001569      0.000035
      1.91758     -1.08924      7.57461        -0.000493     -0.000813     -0.000525
      1.96714     -0.55533      4.84822        -0.007962      0.001554      0.000411
     -2.11382      1.02363     12.22159        -0.002093     -0.001705      0.000420
     -5.83441     -1.31957      7.21997         0.001140      0.000442     -0.000368
     -1.69540      6.01153      7.14722         0.003267     -0.001705      0.003088
      3.40373      1.22641      3.50020         0.000921     -0.001942      0.006404
      3.72742      0.90343      6.57352         0.002465     -0.002092     -0.001849
      4.57371      3.38649      6.99538         0.000546     -0.000296      0.000343
     -4.59665     -1.82955      8.14468         0.000461      0.002082      0.002083
     -1.84913     -0.27056      8.20110         0.001769      0.000415      0.002377
     -1.85058     -0.32787     11.35939         0.001585     -0.001355      0.000154
     -0.65149      5.03416      6.36409         0.001910     -0.001441     -0.000442
     -0.60957      1.97938      6.46292         0.004710     -0.002069     -0.000103
     -0.56644      1.98302      3.35257         0.004522      0.000450     -0.002608
      0.73272     -1.93546      8.23102        -0.000033     -0.001129      0.001078
      0.76280     -1.94072     11.44864         0.001527     -0.000195      0.000868
      0.92183     -4.98823      8.31373         0.000088     -0.000807      0.001737
      2.12606      0.27110      3.36441         0.000543     -0.000094      0.000959
      4.97011      1.88396      6.45380         0.002215      0.000053     -0.000967
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26516275 eV

  ML energy  without entropy=     -320.26516275  ML energy(sigma->0) =     -320.26516275

      MLFF:  cpu time      0.0105: real time      0.0125
     LOOP+:  cpu time      0.0105: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.82386165 E(eV): -.32026516E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1025  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01627   -14.86198   -12.41801     0.53763    -0.49337     0.37746
  in kB     -27.91099   -29.59509   -24.72834     1.07059    -0.98245     0.75165
  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.   -27.911     -29.595     -24.728       1.071      -0.982       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)
 -----------------------------------------------------------------------------------
      2.14861      0.27761      6.56855         0.002430     -0.000322      0.001074
     -4.29219      2.33463      9.17762        -0.005164     -0.010872     -0.014795
      1.19788     -1.82782      4.83771        -0.028312      0.014529     -0.000766
      0.18319     -1.62293      5.20312        -0.006356      0.008296     -0.000800
      1.16660     -2.22930      3.82063        -0.008022      0.003381     -0.000154
      1.71730     -2.51875      5.51001        -0.010451      0.001501      0.000270
     -5.04500     -1.76205      9.70642        -0.001882      0.001520      0.000481
     -4.19285     -3.37100      7.79210         0.001188      0.001367      0.001536
     -3.33156     -0.85184      7.88683        -0.000023      0.001914      0.002757
     -1.68774      0.08162      9.78992         0.002670      0.001209      0.000778
     -1.71783      1.33320      2.42562         0.001160      0.000866     -0.000018
     -1.66384      1.09418      7.34397         0.002411     -0.001366     -0.000672
     -1.07199      1.91466      4.89316         0.005721     -0.004729     -0.000808
     -0.79456      3.53364      6.96085        -0.000400     -0.001186     -0.002278
     -0.74099     -1.37785      7.75848        -0.000635     -0.001461      0.001865
     -0.51871     -1.05928     11.93827         0.001184      0.000094      0.000766
     -4.63468      1.49471      9.87714         0.016824     -0.004951      0.003652
      0.78822     -3.48786      7.71526        -0.001511     -0.000830      0.000367
      0.86889      5.53528      6.62272         0.002274     -0.002979     -0.003139
      0.78543      1.10950      3.13915         0.002614      0.001699     -0.007289
      0.85360     -1.86027      9.84163         0.001237     -0.000524      0.000502
      0.90143      1.46956      6.61851         0.003427      0.002018      0.003613
      1.54231     -4.91846      9.80665         0.002539      0.001555      0.000041
      1.91757     -1.08925      7.57460        -0.000485     -0.000833     -0.000532
      1.96702     -0.55531      4.84823        -0.007939      0.001581      0.000407
     -2.11385      1.02360     12.22159        -0.002068     -0.001700      0.000427
     -5.83439     -1.31956      7.21997         0.001131      0.000429     -0.000363
     -1.69535      6.01151      7.14727         0.003256     -0.001707      0.003077
      3.40374      1.22638      3.50030         0.000927     -0.001938      0.006364
      3.72746      0.90340      6.57349         0.002460     -0.002098     -0.001834
      4.57372      3.38649      6.99538         0.000533     -0.000303      0.000342
     -4.59664     -1.82954      8.14470         0.000452      0.002063      0.002082
     -1.84912     -0.27056      8.20112         0.001753      0.000413      0.002373
     -1.85056     -0.32788     11.35939         0.001584     -0.001346      0.000151
     -0.65147      5.03414      6.36408         0.001908     -0.001447     -0.000438
     -0.60953      1.97937      6.46292         0.004705     -0.002079     -0.000078
     -0.56640      1.98302      3.35254         0.004521      0.000439     -0.002607
      0.73272     -1.93547      8.23103        -0.000032     -0.001138      0.001073
      0.76281     -1.94072     11.44865         0.001519     -0.000211      0.000861
      0.92183     -4.98824      8.31375         0.000101     -0.000811      0.001733
      2.12607      0.27110      3.36442         0.000550     -0.000081      0.000929
      4.97013      1.88396      6.45379         0.002201      0.000040     -0.000952
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26522725 eV

  ML energy  without entropy=     -320.26522725  ML energy(sigma->0) =     -320.26522725

      MLFF:  cpu time      0.0102: real time      0.0130
     LOOP+:  cpu time      0.0102: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.82550828 E(eV): -.32026523E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1026  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01669   -14.86273   -12.41707     0.53576    -0.49290     0.37749
  in kB     -27.91184   -29.59658   -24.72646     1.06688    -0.98152     0.75171
  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.   -27.912     -29.597     -24.726       1.067      -0.982       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)
 -----------------------------------------------------------------------------------
      2.14863      0.27760      6.56855         0.002426     -0.000331      0.001093
     -4.29231      2.33440      9.17731        -0.005049     -0.010793     -0.014704
      1.19730     -1.82753      4.83769        -0.028279      0.014553     -0.000776
      0.18267     -1.62226      5.20306        -0.006347      0.008300     -0.000806
      1.16595     -2.22903      3.82062        -0.008009      0.003388     -0.000156
      1.71646     -2.51864      5.51004        -0.010445      0.001509      0.000268
     -5.04502     -1.76203      9.70642        -0.001878      0.001502      0.000482
     -4.19283     -3.37098      7.79212         0.001182      0.001357      0.001529
     -3.33156     -0.85181      7.88687        -0.000026      0.001900      0.002756
     -1.68770      0.08164      9.78993         0.002659      0.001214      0.000776
     -1.71781      1.33321      2.42561         0.001149      0.000861     -0.000005
     -1.66380      1.09416      7.34396         0.002385     -0.001368     -0.000680
     -1.07191      1.91459      4.89314         0.005744     -0.004733     -0.000800
     -0.79457      3.53362      6.96081        -0.000388     -0.001188     -0.002268
     -0.74100     -1.37787      7.75851        -0.000633     -0.001454      0.001870
     -0.51869     -1.05928     11.93828         0.001179      0.000087      0.000755
     -4.63442      1.49464      9.87720         0.016720     -0.004897      0.003561
      0.78819     -3.48787      7.71527        -0.001515     -0.000835      0.000366
      0.86892      5.53523      6.62268         0.002264     -0.002961     -0.003130
      0.78547      1.10953      3.13904         0.002612      0.001694     -0.007303
      0.85362     -1.86028      9.84164         0.001244     -0.000532      0.000499
      0.90148      1.46959      6.61856         0.003415      0.001996      0.003657
      1.54235     -4.91844      9.80665         0.002527      0.001541      0.000046
      1.91757     -1.08926      7.57460        -0.000476     -0.000853     -0.000540
      1.96690     -0.55529      4.84824        -0.007915      0.001609      0.000402
     -2.11388      1.02358     12.22160        -0.002044     -0.001696      0.000434
     -5.83438     -1.31955      7.21996         0.001123      0.000416     -0.000358
     -1.69530      6.01148      7.14732         0.003245     -0.001709      0.003066
      3.40376      1.22635      3.50040         0.000933     -0.001935      0.006323
      3.72750      0.90337      6.57346         0.002454     -0.002104     -0.001819
      4.57372      3.38649      6.99539         0.000520     -0.000309      0.000341
     -4.59664     -1.82952      8.14472         0.000443      0.002043      0.002080
     -1.84910     -0.27056      8.20114         0.001736      0.000411      0.002369
     -1.85055     -0.32789     11.35940         0.001582     -0.001338      0.000149
     -0.65145      5.03413      6.36408         0.001905     -0.001453     -0.000433
     -0.60949      1.97935      6.46292         0.004699     -0.002089     -0.000053
     -0.56636      1.98303      3.35252         0.004519      0.000428     -0.002605
      0.73272     -1.93548      8.23104        -0.000031     -0.001147      0.001068
      0.76282     -1.94072     11.44866         0.001512     -0.000227      0.000853
      0.92183     -4.98824      8.31376         0.000114     -0.000816      0.001729
      2.12607      0.27110      3.36443         0.000556     -0.000068      0.000901
      4.97015      1.88396      6.45378         0.002188      0.000027     -0.000937
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26529155 eV

  ML energy  without entropy=     -320.26529155  ML energy(sigma->0) =     -320.26529155

      MLFF:  cpu time      0.0108: real time      0.0117
     LOOP+:  cpu time      0.0108: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.82715474 E(eV): -.32026529E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1027  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01710   -14.86346   -12.41612     0.53391    -0.49243     0.37752
  in kB     -27.91266   -29.59803   -24.72458     1.06319    -0.98060     0.75176
  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.   -27.912     -29.598     -24.725       1.063      -0.981       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)
 -----------------------------------------------------------------------------------
      2.14865      0.27760      6.56856         0.002422     -0.000340      0.001111
     -4.29242      2.33418      9.17700        -0.004936     -0.010715     -0.014614
      1.19673     -1.82724      4.83768        -0.028245      0.014577     -0.000786
      0.18215     -1.62159      5.20299        -0.006338      0.008305     -0.000812
      1.16529     -2.22876      3.82061        -0.007996      0.003395     -0.000158
      1.71561     -2.51852      5.51006        -0.010439      0.001516      0.000267
     -5.04505     -1.76200      9.70643        -0.001874      0.001483      0.000483
     -4.19282     -3.37096      7.79214         0.001175      0.001348      0.001521
     -3.33156     -0.85178      7.88691        -0.000029      0.001885      0.002755
     -1.68766      0.08166      9.78994         0.002648      0.001218      0.000773
     -1.71779      1.33322      2.42561         0.001138      0.000855      0.000009
     -1.66376      1.09413      7.34395         0.002359     -0.001370     -0.000689
     -1.07182      1.91451      4.89313         0.005767     -0.004737     -0.000793
     -0.79458      3.53361      6.96078        -0.000377     -0.001190     -0.002257
     -0.74101     -1.37789      7.75853        -0.000630     -0.001447      0.001875
     -0.51867     -1.05927     11.93829         0.001174      0.000081      0.000744
     -4.63415      1.49456      9.87726         0.016617     -0.004843      0.003471
      0.78817     -3.48788      7.71527        -0.001519     -0.000840      0.000364
      0.86896      5.53518      6.62263         0.002254     -0.002943     -0.003121
      0.78551      1.10955      3.13893         0.002610      0.001690     -0.007317
      0.85364     -1.86029      9.84164         0.001250     -0.000541      0.000496
      0.90153      1.46962      6.61861         0.003402      0.001974      0.003700
      1.54239     -4.91841      9.80665         0.002514      0.001527      0.000052
      1.91756     -1.08927      7.57459        -0.000468     -0.000873     -0.000548
      1.96678     -0.55527      4.84824        -0.007891      0.001636      0.000398
     -2.11392      1.02355     12.22160        -0.002020     -0.001691      0.000440
     -5.83436     -1.31954      7.21995         0.001115      0.000404     -0.000353
     -1.69525      6.01146      7.14736         0.003234     -0.001711      0.003055
      3.40377      1.22632      3.50050         0.000939     -0.001932      0.006283
      3.72753      0.90334      6.57343         0.002449     -0.002110     -0.001805
      4.57373      3.38648      6.99539         0.000508     -0.000315      0.000340
     -4.59663     -1.82950      8.14474         0.000434      0.002024      0.002078
     -1.84908     -0.27055      8.20116         0.001721      0.000409      0.002365
     -1.85054     -0.32791     11.35940         0.001580     -0.001330      0.000147
     -0.65144      5.03412      6.36407         0.001903     -0.001459     -0.000429
     -0.60945      1.97933      6.46292         0.004694     -0.002099     -0.000029
     -0.56632      1.98303      3.35250         0.004518      0.000416     -0.002603
      0.73272     -1.93549      8.23104        -0.000030     -0.001155      0.001063
      0.76284     -1.94072     11.44867         0.001504     -0.000243      0.000846
      0.92183     -4.98825      8.31378         0.000127     -0.000820      0.001726
      2.12608      0.27110      3.36444         0.000563     -0.000055      0.000872
      4.97017      1.88396      6.45377         0.002174      0.000015     -0.000923
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26535565 eV

  ML energy  without entropy=     -320.26535565  ML energy(sigma->0) =     -320.26535565

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.82880103 E(eV): -.32026536E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1028  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01747   -14.86415   -12.41516     0.53205    -0.49196     0.37751
  in kB     -27.91338   -29.59940   -24.72266     1.05949    -0.97965     0.75175
  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.   -27.913     -29.599     -24.723       1.059      -0.980       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)
 -----------------------------------------------------------------------------------
      2.14867      0.27760      6.56857         0.002417     -0.000349      0.001129
     -4.29254      2.33395      9.17669        -0.004825     -0.010638     -0.014525
      1.19615     -1.82695      4.83766        -0.028213      0.014602     -0.000796
      0.18164     -1.62092      5.20293        -0.006330      0.008309     -0.000817
      1.16464     -2.22848      3.82060        -0.007983      0.003401     -0.000161
      1.71476     -2.51840      5.51008        -0.010425      0.001519      0.000260
     -5.04508     -1.76198      9.70644        -0.001870      0.001465      0.000485
     -4.19280     -3.37094      7.79217         0.001169      0.001339      0.001513
     -3.33156     -0.85175      7.88695        -0.000033      0.001871      0.002753
     -1.68762      0.08167      9.78996         0.002636      0.001222      0.000771
     -1.71777      1.33324      2.42561         0.001127      0.000849      0.000023
     -1.66372      1.09411      7.34394         0.002334     -0.001372     -0.000697
     -1.07173      1.91444      4.89312         0.005790     -0.004741     -0.000785
     -0.79458      3.53359      6.96074        -0.000366     -0.001192     -0.002247
     -0.74102     -1.37792      7.75856        -0.000627     -0.001440      0.001881
     -0.51866     -1.05927     11.93830         0.001170      0.000074      0.000733
     -4.63389      1.49448      9.87732         0.016515     -0.004790      0.003382
      0.78815     -3.48790      7.71528        -0.001522     -0.000844      0.000363
      0.86899      5.53514      6.62258         0.002245     -0.002925     -0.003112
      0.78555      1.10958      3.13882         0.002608      0.001686     -0.007331
      0.85366     -1.86029      9.84165         0.001256     -0.000549      0.000493
      0.90159      1.46965      6.61866         0.003389      0.001952      0.003743
      1.54243     -4.91839      9.80665         0.002502      0.001514      0.000058
      1.91755     -1.08928      7.57458        -0.000460     -0.000893     -0.000555
      1.96665     -0.55525      4.84825        -0.007868      0.001664      0.000394
     -2.11395      1.02352     12.22161        -0.001996     -0.001686      0.000447
     -5.83434     -1.31954      7.21995         0.001106      0.000392     -0.000348
     -1.69520      6.01143      7.14741         0.003223     -0.001713      0.003045
      3.40378      1.22629      3.50059         0.000944     -0.001929      0.006244
      3.72757      0.90330      6.57340         0.002443     -0.002115     -0.001790
      4.57374      3.38648      6.99540         0.000496     -0.000322      0.000339
     -4.59663     -1.82948      8.14475         0.000426      0.002005      0.002076
     -1.84907     -0.27055      8.20118         0.001696      0.000413      0.002367
     -1.85052     -0.32792     11.35940         0.001579     -0.001322      0.000145
     -0.65142      5.03411      6.36407         0.001901     -0.001465     -0.000424
     -0.60941      1.97931      6.46292         0.004689     -0.002109     -0.000005
     -0.56628      1.98303      3.35248         0.004516      0.000405     -0.002601
      0.73272     -1.93550      8.23105        -0.000029     -0.001164      0.001058
      0.76285     -1.94072     11.44867         0.001497     -0.000258      0.000839
      0.92183     -4.98826      8.31379         0.000140     -0.000824      0.001722
      2.12608      0.27110      3.36445         0.000569     -0.000042      0.000843
      4.97019      1.88396      6.45376         0.002161      0.000002     -0.000908
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26541956 eV

  ML energy  without entropy=     -320.26541956  ML energy(sigma->0) =     -320.26541956

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.83044715 E(eV): -.32026542E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1029  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01784   -14.86483   -12.41421     0.53022    -0.49149     0.37753
  in kB     -27.91413   -29.60076   -24.72077     1.05585    -0.97872     0.75178
  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.   -27.914     -29.601     -24.721       1.056      -0.979       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)
 -----------------------------------------------------------------------------------
      2.14870      0.27760      6.56858         0.002413     -0.000358      0.001147
     -4.29265      2.33373      9.17639        -0.004716     -0.010562     -0.014437
      1.19558     -1.82665      4.83765        -0.028179      0.014625     -0.000806
      0.18112     -1.62025      5.20287        -0.006321      0.008314     -0.000823
      1.16399     -2.22821      3.82058        -0.007970      0.003407     -0.000163
      1.71391     -2.51828      5.51010        -0.010419      0.001527      0.000257
     -5.04511     -1.76195      9.70645        -0.001866      0.001447      0.000486
     -4.19278     -3.37092      7.79219         0.001163      0.001331      0.001506
     -3.33156     -0.85172      7.88700        -0.000036      0.001857      0.002752
     -1.68758      0.08169      9.78997         0.002625      0.001226      0.000769
     -1.71776      1.33325      2.42561         0.001117      0.000844      0.000036
     -1.66369      1.09409      7.34393         0.002309     -0.001373     -0.000705
     -1.07165      1.91437      4.89310         0.005812     -0.004745     -0.000778
     -0.79459      3.53357      6.96071        -0.000354     -0.001194     -0.002237
     -0.74103     -1.37794      7.75859        -0.000625     -0.001433      0.001886
     -0.51864     -1.05927     11.93832         0.001165      0.000067      0.000722
     -4.63363      1.49440      9.87738         0.016415     -0.004738      0.003295
      0.78813     -3.48791      7.71529        -0.001525     -0.000849      0.000362
      0.86903      5.53509      6.62253         0.002235     -0.002907     -0.003104
      0.78559      1.10961      3.13871         0.002606      0.001682     -0.007344
      0.85368     -1.86030      9.84166         0.001262     -0.000557      0.000490
      0.90164      1.46968      6.61872         0.003376      0.001930      0.003785
      1.54247     -4.91837      9.80666         0.002490      0.001500      0.000063
      1.91754     -1.08930      7.57457        -0.000452     -0.000912     -0.000563
      1.96653     -0.55522      4.84826        -0.007845      0.001691      0.000389
     -2.11398      1.02350     12.22162        -0.001972     -0.001682      0.000453
     -5.83432     -1.31953      7.21994         0.001098      0.000380     -0.000344
     -1.69515      6.01141      7.14746         0.003213     -0.001715      0.003034
      3.40380      1.22626      3.50069         0.000950     -0.001925      0.006204
      3.72761      0.90327      6.57337         0.002438     -0.002121     -0.001776
      4.57375      3.38647      6.99540         0.000484     -0.000328      0.000337
     -4.59663     -1.82946      8.14477         0.000417      0.001986      0.002075
     -1.84905     -0.27055      8.20120         0.001680      0.000411      0.002363
     -1.85051     -0.32793     11.35940         0.001577     -0.001314      0.000143
     -0.65140      5.03409      6.36407         0.001898     -0.001471     -0.000420
     -0.60937      1.97930      6.46292         0.004684     -0.002119      0.000019
     -0.56624      1.98304      3.35245         0.004515      0.000394     -0.002599
      0.73272     -1.93551      8.23106        -0.000028     -0.001172      0.001053
      0.76286     -1.94072     11.44868         0.001490     -0.000274      0.000832
      0.92183     -4.98826      8.31381         0.000154     -0.000828      0.001718
      2.12609      0.27110      3.36446         0.000576     -0.000030      0.000815
      4.97021      1.88396      6.45375         0.002149     -0.000010     -0.000894
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26548328 eV

  ML energy  without entropy=     -320.26548328  ML energy(sigma->0) =     -320.26548328

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.83209308 E(eV): -.32026548E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1030  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01820   -14.86549   -12.41325     0.52840    -0.49102     0.37753
  in kB     -27.91485   -29.60207   -24.71887     1.05222    -0.97779     0.75179
  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.   -27.915     -29.602     -24.719       1.052      -0.978       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)
 -----------------------------------------------------------------------------------
      2.14872      0.27759      6.56859         0.002409     -0.000367      0.001164
     -4.29275      2.33350      9.17609        -0.004608     -0.010488     -0.014350
      1.19500     -1.82636      4.83763        -0.028145      0.014648     -0.000815
      0.18060     -1.61958      5.20280        -0.006312      0.008318     -0.000829
      1.16334     -2.22794      3.82057        -0.007957      0.003414     -0.000166
      1.71306     -2.51816      5.51013        -0.010414      0.001535      0.000255
     -5.04514     -1.76193      9.70645        -0.001862      0.001429      0.000487
     -4.19276     -3.37090      7.79222         0.001157      0.001322      0.001498
     -3.33156     -0.85169      7.88704        -0.000039      0.001843      0.002751
     -1.68754      0.08171      9.78998         0.002614      0.001230      0.000767
     -1.71774      1.33326      2.42561         0.001106      0.000838      0.000049
     -1.66365      1.09407      7.34392         0.002283     -0.001375     -0.000713
     -1.07156      1.91430      4.89309         0.005835     -0.004749     -0.000771
     -0.79460      3.53355      6.96067        -0.000343     -0.001196     -0.002227
     -0.74104     -1.37796      7.75862        -0.000623     -0.001426      0.001891
     -0.51862     -1.05927     11.93833         0.001160      0.000060      0.000711
     -4.63338      1.49432      9.87744         0.016315     -0.004686      0.003209
      0.78810     -3.48792      7.71529        -0.001528     -0.000853      0.000361
      0.86906      5.53505      6.62248         0.002226     -0.002890     -0.003095
      0.78563      1.10963      3.13860         0.002605      0.001679     -0.007358
      0.85370     -1.86031      9.84167         0.001268     -0.000566      0.000487
      0.90169      1.46972      6.61877         0.003363      0.001909      0.003828
      1.54251     -4.91834      9.80666         0.002478      0.001487      0.000069
      1.91754     -1.08931      7.57456        -0.000444     -0.000931     -0.000570
      1.96641     -0.55520      4.84826        -0.007822      0.001717      0.000386
     -2.11401      1.02347     12.22162        -0.001948     -0.001677      0.000460
     -5.83431     -1.31952      7.21994         0.001090      0.000368     -0.000339
     -1.69510      6.01138      7.14751         0.003203     -0.001716      0.003023
      3.40381      1.22623      3.50079         0.000956     -0.001922      0.006166
      3.72765      0.90324      6.57334         0.002432     -0.002126     -0.001762
      4.57376      3.38647      6.99541         0.000472     -0.000334      0.000336
     -4.59662     -1.82944      8.14479         0.000409      0.001968      0.002073
     -1.84904     -0.27054      8.20122         0.001664      0.000410      0.002360
     -1.85049     -0.32794     11.35940         0.001575     -0.001306      0.000141
     -0.65139      5.03408      6.36406         0.001896     -0.001477     -0.000416
     -0.60933      1.97928      6.46291         0.004679     -0.002129      0.000042
     -0.56620      1.98304      3.35243         0.004513      0.000383     -0.002597
      0.73272     -1.93552      8.23107        -0.000027     -0.001180      0.001048
      0.76288     -1.94073     11.44869         0.001482     -0.000289      0.000825
      0.92183     -4.98827      8.31382         0.000167     -0.000832      0.001714
      2.12609      0.27110      3.36446         0.000582     -0.000017      0.000787
      4.97023      1.88396      6.45374         0.002136     -0.000023     -0.000880
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26554683 eV

  ML energy  without entropy=     -320.26554683  ML energy(sigma->0) =     -320.26554683

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.83373886 E(eV): -.32026555E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1031  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01854   -14.86612   -12.41229     0.52659    -0.49056     0.37753
  in kB     -27.91551   -29.60333   -24.71695     1.04861    -0.97686     0.75178
  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.   -27.915     -29.603     -24.717       1.049      -0.977       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)
 -----------------------------------------------------------------------------------
      2.14874      0.27759      6.56860         0.002405     -0.000376      0.001181
     -4.29286      2.33328      9.17579        -0.004502     -0.010414     -0.014264
      1.19443     -1.82607      4.83762        -0.028112      0.014670     -0.000825
      0.18009     -1.61890      5.20274        -0.006304      0.008322     -0.000834
      1.16268     -2.22766      3.82056        -0.007944      0.003420     -0.000168
      1.71221     -2.51803      5.51015        -0.010408      0.001543      0.000252
     -5.04517     -1.76191      9.70646        -0.001858      0.001412      0.000488
     -4.19274     -3.37088      7.79224         0.001150      0.001313      0.001491
     -3.33156     -0.85166      7.88708        -0.000043      0.001829      0.002749
     -1.68750      0.08173      9.78999         0.002603      0.001234      0.000765
     -1.71772      1.33328      2.42561         0.001096      0.000832      0.000063
     -1.66361      1.09405      7.34391         0.002259     -0.001376     -0.000721
     -1.07147      1.91423      4.89308         0.005857     -0.004753     -0.000763
     -0.79460      3.53353      6.96064        -0.000332     -0.001198     -0.002217
     -0.74105     -1.37798      7.75865        -0.000621     -0.001418      0.001897
     -0.51860     -1.05927     11.93834         0.001155      0.000053      0.000700
     -4.63312      1.49425      9.87750         0.016216     -0.004635      0.003124
      0.78808     -3.48793      7.71530        -0.001531     -0.000857      0.000360
      0.86910      5.53500      6.62244         0.002216     -0.002873     -0.003087
      0.78567      1.10966      3.13849         0.002603      0.001675     -0.007371
      0.85371     -1.86032      9.84167         0.001274     -0.000574      0.000484
      0.90174      1.46975      6.61883         0.003351      0.001888      0.003870
      1.54254     -4.91832      9.80666         0.002466      0.001474      0.000074
      1.91753     -1.08932      7.57456        -0.000437     -0.000950     -0.000578
      1.96629     -0.55518      4.84827        -0.007799      0.001743      0.000381
     -2.11404      1.02345     12.22163        -0.001924     -0.001673      0.000466
     -5.83429     -1.31952      7.21993         0.001082      0.000356     -0.000334
     -1.69505      6.01135      7.14755         0.003192     -0.001718      0.003013
      3.40383      1.22620      3.50089         0.000961     -0.001919      0.006127
      3.72768      0.90321      6.57332         0.002427     -0.002132     -0.001749
      4.57377      3.38646      6.99541         0.000461     -0.000340      0.000335
     -4.59662     -1.82943      8.14481         0.000400      0.001949      0.002071
     -1.84902     -0.27054      8.20125         0.001648      0.000409      0.002357
     -1.85048     -0.32795     11.35940         0.001574     -0.001299      0.000139
     -0.65137      5.03407      6.36406         0.001894     -0.001482     -0.000412
     -0.60929      1.97926      6.46291         0.004675     -0.002140      0.000065
     -0.56616      1.98305      3.35241         0.004512      0.000372     -0.002595
      0.73271     -1.93553      8.23108        -0.000026     -0.001188      0.001043
      0.76289     -1.94073     11.44870         0.001475     -0.000304      0.000818
      0.92183     -4.98828      8.31384         0.000180     -0.000836      0.001710
      2.12610      0.27110      3.36447         0.000589     -0.000005      0.000760
      4.97025      1.88396      6.45374         0.002123     -0.000035     -0.000866
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26561019 eV

  ML energy  without entropy=     -320.26561019  ML energy(sigma->0) =     -320.26561019

      MLFF:  cpu time      0.0097: real time      0.0195
     LOOP+:  cpu time      0.0097: real time      0.0195

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.83538448 E(eV): -.32026561E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1032  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01885   -14.86673   -12.41133     0.52479    -0.49009     0.37751
  in kB     -27.91614   -29.60455   -24.71503     1.04503    -0.97594     0.75175
  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.   -27.916     -29.604     -24.715       1.045      -0.976       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)
 -----------------------------------------------------------------------------------
      2.14876      0.27759      6.56861         0.002400     -0.000385      0.001198
     -4.29296      2.33306      9.17549        -0.004398     -0.010342     -0.014180
      1.19385     -1.82577      4.83760        -0.028079      0.014693     -0.000836
      0.17957     -1.61823      5.20267        -0.006295      0.008326     -0.000839
      1.16203     -2.22739      3.82055        -0.007932      0.003427     -0.000171
      1.71136     -2.51791      5.51017        -0.010402      0.001550      0.000250
     -5.04520     -1.76188      9.70647        -0.001855      0.001394      0.000490
     -4.19273     -3.37085      7.79226         0.001144      0.001304      0.001483
     -3.33156     -0.85163      7.88712        -0.000046      0.001815      0.002748
     -1.68745      0.08175      9.79000         0.002592      0.001239      0.000764
     -1.71770      1.33329      2.42561         0.001085      0.000827      0.000076
     -1.66358      1.09403      7.34390         0.002234     -0.001378     -0.000729
     -1.07139      1.91416      4.89307         0.005879     -0.004757     -0.000756
     -0.79461      3.53352      6.96061        -0.000322     -0.001200     -0.002207
     -0.74106     -1.37800      7.75867        -0.000619     -0.001411      0.001902
     -0.51858     -1.05927     11.93835         0.001150      0.000046      0.000690
     -4.63286      1.49417      9.87755         0.016119     -0.004585      0.003041
      0.78806     -3.48795      7.71530        -0.001534     -0.000861      0.000359
      0.86913      5.53495      6.62239         0.002207     -0.002855     -0.003078
      0.78571      1.10968      3.13837         0.002601      0.001672     -0.007384
      0.85373     -1.86032      9.84168         0.001280     -0.000582      0.000481
      0.90180      1.46978      6.61888         0.003338      0.001867      0.003911
      1.54258     -4.91829      9.80666         0.002455      0.001461      0.000080
      1.91752     -1.08933      7.57455        -0.000429     -0.000968     -0.000585
      1.96617     -0.55515      4.84828        -0.007776      0.001770      0.000377
     -2.11407      1.02342     12.22164        -0.001901     -0.001668      0.000473
     -5.83427     -1.31951      7.21993         0.001074      0.000344     -0.000329
     -1.69500      6.01133      7.14760         0.003182     -0.001719      0.003002
      3.40384      1.22617      3.50098         0.000967     -0.001915      0.006089
      3.72772      0.90318      6.57329         0.002421     -0.002137     -0.001735
      4.57378      3.38646      6.99542         0.000449     -0.000346      0.000334
     -4.59661     -1.82941      8.14483         0.000392      0.001931      0.002069
     -1.84901     -0.27054      8.20127         0.001631      0.000408      0.002354
     -1.85047     -0.32797     11.35940         0.001572     -0.001291      0.000137
     -0.65135      5.03406      6.36405         0.001891     -0.001488     -0.000408
     -0.60925      1.97924      6.46291         0.004670     -0.002150      0.000088
     -0.56612      1.98305      3.35238         0.004510      0.000361     -0.002593
      0.73271     -1.93554      8.23109        -0.000025     -0.001196      0.001038
      0.76290     -1.94073     11.44870         0.001468     -0.000319      0.000811
      0.92183     -4.98828      8.31385         0.000193     -0.000840      0.001707
      2.12610      0.27109      3.36448         0.000595      0.000008      0.000732
      4.97027      1.88396      6.45373         0.002111     -0.000047     -0.000852
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26567338 eV

  ML energy  without entropy=     -320.26567338  ML energy(sigma->0) =     -320.26567338

      MLFF:  cpu time      0.0107: real time      0.0121
     LOOP+:  cpu time      0.0107: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.83702994 E(eV): -.32026567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1033  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01915   -14.86732   -12.41035     0.52300    -0.48963     0.37749
  in kB     -27.91673   -29.60571   -24.71309     1.04146    -0.97501     0.75171
  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.   -27.917     -29.606     -24.713       1.041      -0.975       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)
 -----------------------------------------------------------------------------------
      2.14878      0.27759      6.56862         0.002397     -0.000393      0.001215
     -4.29307      2.33285      9.17519        -0.004295     -0.010270     -0.014097
      1.19328     -1.82547      4.83759        -0.028047      0.014716     -0.000847
      0.17905     -1.61755      5.20261        -0.006286      0.008330     -0.000845
      1.16138     -2.22711      3.82053        -0.007919      0.003433     -0.000173
      1.71051     -2.51779      5.51019        -0.010395      0.001556      0.000248
     -5.04523     -1.76186      9.70648        -0.001851      0.001377      0.000491
     -4.19271     -3.37083      7.79229         0.001138      0.001296      0.001476
     -3.33156     -0.85160      7.88716        -0.000050      0.001801      0.002746
     -1.68741      0.08177      9.79002         0.002580      0.001243      0.000762
     -1.71769      1.33330      2.42561         0.001075      0.000821      0.000089
     -1.66354      1.09401      7.34389         0.002209     -0.001379     -0.000737
     -1.07130      1.91408      4.89306         0.005901     -0.004761     -0.000749
     -0.79462      3.53350      6.96057        -0.000311     -0.001202     -0.002197
     -0.74107     -1.37803      7.75870        -0.000617     -0.001403      0.001908
     -0.51856     -1.05927     11.93836         0.001146      0.000039      0.000679
     -4.63261      1.49410      9.87760         0.016022     -0.004536      0.002960
      0.78803     -3.48796      7.71531        -0.001537     -0.000865      0.000358
      0.86916      5.53491      6.62234         0.002198     -0.002838     -0.003070
      0.78575      1.10971      3.13826         0.002599      0.001668     -0.007396
      0.85375     -1.86033      9.84169         0.001286     -0.000590      0.000478
      0.90185      1.46981      6.61894         0.003326      0.001846      0.003952
      1.54262     -4.91827      9.80666         0.002443      0.001448      0.000085
      1.91751     -1.08935      7.57454        -0.000421     -0.000987     -0.000592
      1.96605     -0.55513      4.84828        -0.007753      0.001797      0.000373
     -2.11411      1.02339     12.22164        -0.001878     -0.001664      0.000479
     -5.83426     -1.31950      7.21992         0.001067      0.000333     -0.000325
     -1.69495      6.01130      7.14765         0.003172     -0.001721      0.002992
      3.40385      1.22614      3.50108         0.000972     -0.001911      0.006051
      3.72776      0.90315      6.57326         0.002416     -0.002142     -0.001722
      4.57378      3.38646      6.99542         0.000438     -0.000352      0.000333
     -4.59661     -1.82939      8.14484         0.000383      0.001912      0.002067
     -1.84899     -0.27053      8.20129         0.001615      0.000408      0.002351
     -1.85045     -0.32798     11.35941         0.001571     -0.001283      0.000135
     -0.65134      5.03404      6.36405         0.001889     -0.001493     -0.000404
     -0.60920      1.97922      6.46291         0.004665     -0.002160      0.000111
     -0.56608      1.98305      3.35236         0.004509      0.000350     -0.002591
      0.73271     -1.93555      8.23110        -0.000024     -0.001203      0.001033
      0.76292     -1.94073     11.44871         0.001461     -0.000334      0.000804
      0.92183     -4.98829      8.31387         0.000206     -0.000844      0.001703
      2.12611      0.27109      3.36449         0.000602      0.000020      0.000705
      4.97028      1.88396      6.45372         0.002099     -0.000059     -0.000839
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26573639 eV

  ML energy  without entropy=     -320.26573639  ML energy(sigma->0) =     -320.26573639

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.83867525 E(eV): -.32026574E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1034  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01943   -14.86788   -12.40938     0.52122    -0.48917     0.37746
  in kB     -27.91729   -29.60684   -24.71115     1.03791    -0.97409     0.75165
  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.   -27.917     -29.607     -24.711       1.038      -0.974       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)
 -----------------------------------------------------------------------------------
      2.14881      0.27758      6.56863         0.002393     -0.000402      0.001232
     -4.29316      2.33263      9.17489        -0.004194     -0.010199     -0.014015
      1.19270     -1.82518      4.83757        -0.028015      0.014739     -0.000858
      0.17854     -1.61687      5.20254        -0.006278      0.008333     -0.000850
      1.16073     -2.22683      3.82052        -0.007907      0.003440     -0.000176
      1.70966     -2.51766      5.51021        -0.010387      0.001562      0.000246
     -5.04525     -1.76184      9.70648        -0.001848      0.001360      0.000493
     -4.19269     -3.37081      7.79231         0.001132      0.001287      0.001469
     -3.33156     -0.85157      7.88721        -0.000053      0.001788      0.002745
     -1.68737      0.08178      9.79003         0.002569      0.001247      0.000760
     -1.71767      1.33332      2.42561         0.001065      0.000815      0.000102
     -1.66350      1.09399      7.34388         0.002185     -0.001380     -0.000745
     -1.07121      1.91401      4.89304         0.005922     -0.004765     -0.000742
     -0.79462      3.53348      6.96054        -0.000300     -0.001204     -0.002187
     -0.74108     -1.37805      7.75873        -0.000615     -0.001396      0.001913
     -0.51855     -1.05926     11.93837         0.001141      0.000032      0.000668
     -4.63236      1.49403      9.87766         0.015926     -0.004488      0.002880
      0.78801     -3.48797      7.71531        -0.001539     -0.000869      0.000357
      0.86920      5.53486      6.62229         0.002189     -0.002821     -0.003062
      0.78579      1.10974      3.13815         0.002597      0.001664     -0.007409
      0.85377     -1.86034      9.84170         0.001291     -0.000598      0.000475
      0.90190      1.46984      6.61900         0.003313      0.001826      0.003993
      1.54266     -4.91825      9.80666         0.002432      0.001435      0.000090
      1.91751     -1.08936      7.57453        -0.000414     -0.001005     -0.000600
      1.96593     -0.55510      4.84829        -0.007731      0.001823      0.000369
     -2.11414      1.02337     12.22165        -0.001855     -0.001659      0.000485
     -5.83424     -1.31950      7.21991         0.001059      0.000321     -0.000320
     -1.69490      6.01128      7.14769         0.003162     -0.001722      0.002981
      3.40387      1.22611      3.50118         0.000978     -0.001908      0.006013
      3.72780      0.90311      6.57323         0.002410     -0.002147     -0.001708
      4.57379      3.38645      6.99543         0.000427     -0.000358      0.000332
     -4.59661     -1.82937      8.14486         0.000375      0.001894      0.002065
     -1.84898     -0.27053      8.20131         0.001597      0.000408      0.002349
     -1.85044     -0.32799     11.35941         0.001569     -0.001276      0.000133
     -0.65132      5.03403      6.36405         0.001886     -0.001499     -0.000400
     -0.60916      1.97921      6.46291         0.004661     -0.002170      0.000133
     -0.56604      1.98306      3.35234         0.004508      0.000339     -0.002589
      0.73271     -1.93556      8.23111        -0.000024     -0.001211      0.001028
      0.76293     -1.94073     11.44872         0.001454     -0.000349      0.000797
      0.92183     -4.98830      8.31388         0.000219     -0.000847      0.001699
      2.12611      0.27109      3.36450         0.000608      0.000032      0.000678
      4.97030      1.88396      6.45371         0.002087     -0.000072     -0.000825
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26579924 eV

  ML energy  without entropy=     -320.26579924  ML energy(sigma->0) =     -320.26579924

      MLFF:  cpu time      0.0098: real time      0.0209
     LOOP+:  cpu time      0.0098: real time      0.0209

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.84032041 E(eV): -.32026580E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1035  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01969   -14.86842   -12.40840     0.51944    -0.48870     0.37742
  in kB     -27.91780   -29.60792   -24.70920     1.03438    -0.97316     0.75157
  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.   -27.918     -29.608     -24.709       1.034      -0.973       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)
 -----------------------------------------------------------------------------------
      2.14883      0.27758      6.56864         0.002389     -0.000411      0.001248
     -4.29326      2.33241      9.17460        -0.004094     -0.010130     -0.013934
      1.19213     -1.82488      4.83755        -0.027982      0.014762     -0.000868
      0.17802     -1.61620      5.20247        -0.006269      0.008337     -0.000855
      1.16008     -2.22656      3.82051        -0.007895      0.003446     -0.000178
      1.70881     -2.51754      5.51023        -0.010379      0.001568      0.000243
     -5.04528     -1.76182      9.70649        -0.001844      0.001343      0.000494
     -4.19267     -3.37079      7.79233         0.001126      0.001278      0.001461
     -3.33156     -0.85154      7.88725        -0.000057      0.001774      0.002743
     -1.68733      0.08180      9.79004         0.002558      0.001252      0.000759
     -1.71765      1.33333      2.42561         0.001055      0.000809      0.000115
     -1.66347      1.09397      7.34387         0.002161     -0.001382     -0.000752
     -1.07112      1.91394      4.89303         0.005943     -0.004769     -0.000736
     -0.79463      3.53346      6.96050        -0.000290     -0.001206     -0.002178
     -0.74108     -1.37807      7.75876        -0.000612     -0.001388      0.001918
     -0.51853     -1.05926     11.93838         0.001137      0.000026      0.000658
     -4.63210      1.49395      9.87771         0.015831     -0.004440      0.002801
      0.78799     -3.48799      7.71532        -0.001541     -0.000873      0.000356
      0.86923      5.53482      6.62224         0.002180     -0.002805     -0.003054
      0.78583      1.10976      3.13804         0.002595      0.001660     -0.007421
      0.85379     -1.86035      9.84170         0.001297     -0.000606      0.000472
      0.90195      1.46987      6.61905         0.003301      0.001806      0.004034
      1.54270     -4.91822      9.80666         0.002421      0.001422      0.000096
      1.91750     -1.08937      7.57452        -0.000406     -0.001022     -0.000607
      1.96581     -0.55508      4.84829        -0.007708      0.001849      0.000366
     -2.11417      1.02334     12.22166        -0.001832     -0.001654      0.000491
     -5.83422     -1.31949      7.21991         0.001051      0.000310     -0.000316
     -1.69485      6.01125      7.14774         0.003152     -0.001723      0.002971
      3.40388      1.22608      3.50127         0.000983     -0.001904      0.005976
      3.72783      0.90308      6.57321         0.002405     -0.002152     -0.001695
      4.57380      3.38645      6.99543         0.000416     -0.000364      0.000331
     -4.59660     -1.82935      8.14488         0.000366      0.001876      0.002063
     -1.84896     -0.27052      8.20133         0.001580      0.000408      0.002347
     -1.85043     -0.32800     11.35941         0.001568     -0.001268      0.000131
     -0.65130      5.03402      6.36404         0.001884     -0.001504     -0.000396
     -0.60912      1.97919      6.46291         0.004656     -0.002180      0.000155
     -0.56600      1.98306      3.35232         0.004507      0.000329     -0.002587
      0.73271     -1.93557      8.23112        -0.000023     -0.001218      0.001023
      0.76294     -1.94074     11.44873         0.001448     -0.000363      0.000791
      0.92184     -4.98831      8.31390         0.000232     -0.000851      0.001695
      2.12612      0.27109      3.36450         0.000615      0.000044      0.000651
      4.97032      1.88396      6.45370         0.002076     -0.000084     -0.000812
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26586192 eV

  ML energy  without entropy=     -320.26586192  ML energy(sigma->0) =     -320.26586192

      MLFF:  cpu time      0.0102: real time      0.0127
     LOOP+:  cpu time      0.0102: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.84196540 E(eV): -.32026586E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1036  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01993   -14.86894   -12.40740     0.51768    -0.48824     0.37738
  in kB     -27.91828   -29.60895   -24.70721     1.03087    -0.97225     0.75149
  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.   -27.918     -29.609     -24.707       1.031      -0.972       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)
 -----------------------------------------------------------------------------------
      2.14885      0.27758      6.56865         0.002385     -0.000419      0.001264
     -4.29336      2.33220      9.17430        -0.003996     -0.010061     -0.013854
      1.19156     -1.82458      4.83754        -0.027950      0.014784     -0.000878
      0.17750     -1.61552      5.20240        -0.006261      0.008341     -0.000861
      1.15943     -2.22628      3.82049        -0.007881      0.003451     -0.000179
      1.70796     -2.51741      5.51025        -0.010372      0.001575      0.000240
     -5.04531     -1.76179      9.70650        -0.001841      0.001326      0.000496
     -4.19265     -3.37077      7.79235         0.001119      0.001270      0.001454
     -3.33156     -0.85152      7.88729        -0.000060      0.001761      0.002742
     -1.68729      0.08182      9.79005         0.002547      0.001256      0.000757
     -1.71763      1.33334      2.42561         0.001045      0.000804      0.000128
     -1.66343      1.09395      7.34386         0.002137     -0.001383     -0.000760
     -1.07103      1.91386      4.89302         0.005964     -0.004772     -0.000729
     -0.79463      3.53344      6.96047        -0.000280     -0.001208     -0.002168
     -0.74109     -1.37809      7.75879        -0.000610     -0.001381      0.001924
     -0.51851     -1.05926     11.93840         0.001132      0.000019      0.000647
     -4.63185      1.49388      9.87776         0.015737     -0.004393      0.002724
      0.78796     -3.48800      7.71532        -0.001543     -0.000876      0.000355
      0.86927      5.53478      6.62220         0.002171     -0.002788     -0.003046
      0.78587      1.10979      3.13793         0.002594      0.001657     -0.007433
      0.85381     -1.86036      9.84171         0.001303     -0.000614      0.000469
      0.90200      1.46990      6.61911         0.003289      0.001785      0.004074
      1.54274     -4.91820      9.80666         0.002410      0.001409      0.000101
      1.91749     -1.08939      7.57451        -0.000399     -0.001040     -0.000614
      1.96569     -0.55505      4.84830        -0.007686      0.001875      0.000362
     -2.11420      1.02332     12.22166        -0.001809     -0.001650      0.000497
     -5.83420     -1.31949      7.21990         0.001043      0.000299     -0.000311
     -1.69481      6.01122      7.14778         0.003142     -0.001724      0.002960
      3.40390      1.22605      3.50137         0.000989     -0.001901      0.005939
      3.72787      0.90305      6.57318         0.002400     -0.002157     -0.001682
      4.57381      3.38644      6.99544         0.000406     -0.000370      0.000330
     -4.59660     -1.82934      8.14490         0.000358      0.001858      0.002061
     -1.84895     -0.27052      8.20135         0.001563      0.000409      0.002345
     -1.85041     -0.32801     11.35941         0.001565     -0.001260      0.000127
     -0.65129      5.03401      6.36404         0.001882     -0.001509     -0.000392
     -0.60908      1.97917      6.46291         0.004651     -0.002190      0.000177
     -0.56596      1.98306      3.35229         0.004505      0.000318     -0.002585
      0.73271     -1.93558      8.23113        -0.000022     -0.001224      0.001018
      0.76296     -1.94074     11.44873         0.001441     -0.000378      0.000784
      0.92184     -4.98831      8.31391         0.000245     -0.000854      0.001692
      2.12612      0.27109      3.36451         0.000622      0.000056      0.000625
      4.97034      1.88396      6.45370         0.002064     -0.000096     -0.000799
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26592443 eV

  ML energy  without entropy=     -320.26592443  ML energy(sigma->0) =     -320.26592443

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.84361024 E(eV): -.32026592E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1037  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02015   -14.86945   -12.40641     0.51593    -0.48778     0.37733
  in kB     -27.91873   -29.60995   -24.70524     1.02739    -0.97133     0.75139
  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.   -27.919     -29.610     -24.705       1.027      -0.971       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)
 -----------------------------------------------------------------------------------
      2.14887      0.27757      6.56866         0.002382     -0.000428      0.001280
     -4.29345      2.33198      9.17401        -0.003900     -0.009994     -0.013775
      1.19098     -1.82428      4.83752        -0.027917      0.014805     -0.000887
      0.17699     -1.61484      5.20234        -0.006252      0.008344     -0.000866
      1.15878     -2.22600      3.82048        -0.007869      0.003457     -0.000182
      1.70711     -2.51729      5.51028        -0.010365      0.001582      0.000237
     -5.04534     -1.76177      9.70651        -0.001838      0.001309      0.000497
     -4.19264     -3.37075      7.79238         0.001113      0.001261      0.001447
     -3.33156     -0.85149      7.88733        -0.000063      0.001748      0.002741
     -1.68725      0.08184      9.79006         0.002536      0.001261      0.000755
     -1.71762      1.33335      2.42561         0.001035      0.000798      0.000141
     -1.66340      1.09393      7.34384         0.002113     -0.001384     -0.000767
     -1.07094      1.91379      4.89301         0.005985     -0.004776     -0.000722
     -0.79464      3.53342      6.96043        -0.000269     -0.001210     -0.002159
     -0.74110     -1.37811      7.75882        -0.000608     -0.001374      0.001930
     -0.51849     -1.05926     11.93841         0.001128      0.000012      0.000637
     -4.63160      1.49381      9.87780         0.015644     -0.004347      0.002648
      0.78794     -3.48801      7.71533        -0.001545     -0.000880      0.000353
      0.86930      5.53473      6.62215         0.002162     -0.002772     -0.003038
      0.78591      1.10981      3.13781         0.002592      0.001653     -0.007444
      0.85383     -1.86037      9.84172         0.001308     -0.000622      0.000466
      0.90205      1.46993      6.61917         0.003277      0.001765      0.004113
      1.54277     -4.91818      9.80666         0.002400      0.001396      0.000106
      1.91749     -1.08940      7.57451        -0.000392     -0.001057     -0.000621
      1.96557     -0.55502      4.84830        -0.007664      0.001900      0.000358
     -2.11423      1.02329     12.22167        -0.001787     -0.001645      0.000503
     -5.83419     -1.31948      7.21990         0.001036      0.000288     -0.000307
     -1.69476      6.01120      7.14783         0.003132     -0.001725      0.002950
      3.40391      1.22602      3.50146         0.000994     -0.001897      0.005902
      3.72791      0.90302      6.57315         0.002395     -0.002162     -0.001670
      4.57381      3.38644      6.99544         0.000395     -0.000376      0.000328
     -4.59660     -1.82932      8.14492         0.000349      0.001840      0.002059
     -1.84893     -0.27052      8.20137         0.001546      0.000409      0.002343
     -1.85040     -0.32802     11.35941         0.001564     -0.001253      0.000126
     -0.65127      5.03399      6.36404         0.001879     -0.001515     -0.000389
     -0.60904      1.97915      6.46291         0.004646     -0.002200      0.000199
     -0.56593      1.98307      3.35227         0.004504      0.000307     -0.002583
      0.73271     -1.93559      8.23114        -0.000022     -0.001231      0.001013
      0.76297     -1.94074     11.44874         0.001434     -0.000392      0.000777
      0.92184     -4.98832      8.31393         0.000258     -0.000858      0.001688
      2.12613      0.27109      3.36452         0.000629      0.000068      0.000598
      4.97036      1.88396      6.45369         0.002053     -0.000107     -0.000785
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26598679 eV

  ML energy  without entropy=     -320.26598679  ML energy(sigma->0) =     -320.26598679

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.84525493 E(eV): -.32026599E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1038  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02037   -14.86995   -12.40542     0.51420    -0.48731     0.37727
  in kB     -27.91916   -29.61096   -24.70327     1.02394    -0.97039     0.75128
  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.   -27.919     -29.611     -24.703       1.024      -0.970       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)
 -----------------------------------------------------------------------------------
      2.14889      0.27757      6.56867         0.002378     -0.000436      0.001296
     -4.29354      2.33177      9.17372        -0.003805     -0.009927     -0.013697
      1.19041     -1.82398      4.83750        -0.027884      0.014826     -0.000896
      0.17647     -1.61416      5.20227        -0.006245      0.008351     -0.000872
      1.15813     -2.22572      3.82047        -0.007857      0.003463     -0.000186
      1.70626     -2.51716      5.51030        -0.010359      0.001590      0.000235
     -5.04537     -1.76175      9.70651        -0.001835      0.001292      0.000498
     -4.19262     -3.37073      7.79240         0.001107      0.001253      0.001440
     -3.33156     -0.85146      7.88737        -0.000067      0.001735      0.002739
     -1.68721      0.08186      9.79007         0.002525      0.001265      0.000754
     -1.71760      1.33337      2.42561         0.001025      0.000792      0.000154
     -1.66336      1.09390      7.34383         0.002090     -0.001385     -0.000774
     -1.07085      1.91372      4.89300         0.006006     -0.004780     -0.000716
     -0.79464      3.53341      6.96040        -0.000259     -0.001212     -0.002150
     -0.74111     -1.37814      7.75885        -0.000606     -0.001366      0.001935
     -0.51848     -1.05926     11.93842         0.001123      0.000005      0.000627
     -4.63136      1.49374      9.87785         0.015553     -0.004301      0.002573
      0.78792     -3.48802      7.71534        -0.001547     -0.000883      0.000352
      0.86933      5.53469      6.62210         0.002153     -0.002755     -0.003031
      0.78595      1.10984      3.13770         0.002590      0.001649     -0.007456
      0.85385     -1.86038      9.84173         0.001314     -0.000630      0.000463
      0.90211      1.46995      6.61923         0.003265      0.001746      0.004153
      1.54281     -4.91816      9.80666         0.002389      0.001384      0.000111
      1.91748     -1.08942      7.57450        -0.000385     -0.001074     -0.000627
      1.96545     -0.55500      4.84831        -0.007642      0.001925      0.000354
     -2.11426      1.02327     12.22168        -0.001765     -0.001641      0.000509
     -5.83417     -1.31948      7.21989         0.001029      0.000274     -0.000301
     -1.69471      6.01117      7.14788         0.003123     -0.001726      0.002939
      3.40393      1.22599      3.50155         0.001000     -0.001893      0.005866
      3.72794      0.90298      6.57312         0.002390     -0.002167     -0.001657
      4.57382      3.38643      6.99545         0.000385     -0.000382      0.000327
     -4.59659     -1.82930      8.14494         0.000341      0.001822      0.002057
     -1.84892     -0.27051      8.20139         0.001531      0.000409      0.002340
     -1.85038     -0.32803     11.35941         0.001562     -0.001245      0.000124
     -0.65125      5.03398      6.36403         0.001877     -0.001520     -0.000385
     -0.60900      1.97913      6.46291         0.004642     -0.002209      0.000221
     -0.56589      1.98307      3.35225         0.004503      0.000297     -0.002581
      0.73271     -1.93560      8.23115        -0.000021     -0.001237      0.001008
      0.76298     -1.94074     11.44875         0.001428     -0.000406      0.000770
      0.92184     -4.98833      8.31394         0.000271     -0.000861      0.001684
      2.12613      0.27109      3.36452         0.000636      0.000081      0.000572
      4.97038      1.88396      6.45368         0.002041     -0.000119     -0.000772
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26604898 eV

  ML energy  without entropy=     -320.26604898  ML energy(sigma->0) =     -320.26604898

      MLFF:  cpu time      0.0098: real time      0.0198
     LOOP+:  cpu time      0.0098: real time      0.0198

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.84689947 E(eV): -.32026605E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1039  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02057   -14.87035   -12.40439     0.51247    -0.48691     0.37722
  in kB     -27.91956   -29.61176   -24.70121     1.02050    -0.96960     0.75116
  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.   -27.919     -29.612     -24.701       1.020      -0.970       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)
 -----------------------------------------------------------------------------------
      2.14891      0.27757      6.56868         0.002375     -0.000444      0.001311
     -4.29363      2.33156      9.17343        -0.003711     -0.009862     -0.013620
      1.18983     -1.82368      4.83749        -0.027851      0.014846     -0.000907
      0.17596     -1.61347      5.20220        -0.006236      0.008354     -0.000877
      1.15748     -2.22544      3.82045        -0.007845      0.003469     -0.000189
      1.70540     -2.51703      5.51032        -0.010353      0.001597      0.000233
     -5.04540     -1.76173      9.70652        -0.001832      0.001276      0.000500
     -4.19260     -3.37071      7.79242         0.001101      0.001245      0.001433
     -3.33156     -0.85143      7.88742        -0.000070      0.001722      0.002738
     -1.68717      0.08188      9.79009         0.002515      0.001270      0.000752
     -1.71758      1.33338      2.42562         0.001016      0.000786      0.000166
     -1.66333      1.09388      7.34382         0.002066     -0.001386     -0.000781
     -1.07076      1.91365      4.89299         0.006027     -0.004784     -0.000709
     -0.79465      3.53339      6.96037        -0.000249     -0.001214     -0.002141
     -0.74112     -1.37816      7.75888        -0.000604     -0.001359      0.001941
     -0.51846     -1.05926     11.93843         0.001118     -0.000001      0.000617
     -4.63111      1.49367      9.87790         0.015462     -0.004256      0.002499
      0.78789     -3.48804      7.71534        -0.001549     -0.000887      0.000351
      0.86937      5.53464      6.62206         0.002144     -0.002739     -0.003023
      0.78599      1.10986      3.13759         0.002589      0.001657     -0.007477
      0.85387     -1.86038      9.84173         0.001319     -0.000637      0.000460
      0.90216      1.46998      6.61929         0.003254      0.001726      0.004192
      1.54285     -4.91813      9.80666         0.002379      0.001371      0.000116
      1.91747     -1.08943      7.57449        -0.000378     -0.001091     -0.000634
      1.96533     -0.55497      4.84832        -0.007620      0.001950      0.000350
     -2.11428      1.02324     12.22168        -0.001743     -0.001637      0.000515
     -5.83416     -1.31947      7.21989         0.001021      0.000264     -0.000297
     -1.69466      6.01114      7.14792         0.003113     -0.001727      0.002929
      3.40394      1.22596      3.50165         0.001005     -0.001889      0.005830
      3.72798      0.90295      6.57310         0.002385     -0.002171     -0.001645
      4.57383      3.38642      6.99546         0.000375     -0.000387      0.000326
     -4.59659     -1.82929      8.14495         0.000332      0.001804      0.002056
     -1.84891     -0.27051      8.20141         0.001515      0.000409      0.002337
     -1.85037     -0.32805     11.35941         0.001561     -0.001238      0.000123
     -0.65124      5.03397      6.36403         0.001875     -0.001526     -0.000381
     -0.60896      1.97911      6.46292         0.004636     -0.002217      0.000243
     -0.56585      1.98307      3.35223         0.004502      0.000286     -0.002580
      0.73271     -1.93561      8.23116        -0.000021     -0.001244      0.001003
      0.76299     -1.94075     11.44875         0.001421     -0.000420      0.000763
      0.92184     -4.98833      8.31396         0.000285     -0.000875      0.001690
      2.12614      0.27109      3.36453         0.000642      0.000093      0.000546
      4.97040      1.88396      6.45367         0.002031     -0.000131     -0.000760
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26611103 eV

  ML energy  without entropy=     -320.26611103  ML energy(sigma->0) =     -320.26611103

      MLFF:  cpu time      0.0107: real time      0.0121
     LOOP+:  cpu time      0.0107: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.84854388 E(eV): -.32026611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1040  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02076   -14.87080   -12.40340     0.51076    -0.48646     0.37715
  in kB     -27.91993   -29.61266   -24.69924     1.01709    -0.96870     0.75104
  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.   -27.920     -29.613     -24.699       1.017      -0.969       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)
 -----------------------------------------------------------------------------------
      2.14894      0.27756      6.56870         0.002371     -0.000452      0.001326
     -4.29371      2.33135      9.17314        -0.003619     -0.009797     -0.013545
      1.18926     -1.82338      4.83747        -0.027819      0.014865     -0.000919
      0.17544     -1.61279      5.20213        -0.006226      0.008357     -0.000882
      1.15683     -2.22515      3.82044        -0.007833      0.003476     -0.000192
      1.70455     -2.51691      5.51034        -0.010347      0.001604      0.000232
     -5.04542     -1.76171      9.70653        -0.001829      0.001259      0.000501
     -4.19258     -3.37069      7.79245         0.001095      0.001236      0.001426
     -3.33156     -0.85140      7.88746        -0.000074      0.001709      0.002736
     -1.68713      0.08190      9.79010         0.002504      0.001275      0.000750
     -1.71757      1.33339      2.42562         0.001006      0.000781      0.000179
     -1.66330      1.09386      7.34381         0.002043     -0.001387     -0.000788
     -1.07067      1.91357      4.89297         0.006047     -0.004788     -0.000703
     -0.79465      3.53337      6.96033        -0.000239     -0.001216     -0.002132
     -0.74113     -1.37818      7.75891        -0.000602     -0.001352      0.001946
     -0.51844     -1.05926     11.93844         0.001114     -0.000008      0.000607
     -4.63086      1.49360      9.87794         0.015371     -0.004212      0.002427
      0.78787     -3.48805      7.71535        -0.001550     -0.000890      0.000350
      0.86940      5.53460      6.62201         0.002135     -0.002723     -0.003015
      0.78603      1.10989      3.13747         0.002588      0.001652     -0.007487
      0.85389     -1.86039      9.84174         0.001325     -0.000645      0.000457
      0.90221      1.47001      6.61935         0.003242      0.001707      0.004230
      1.54289     -4.91811      9.80667         0.002369      0.001359      0.000122
      1.91747     -1.08945      7.57448        -0.000371     -0.001108     -0.000641
      1.96521     -0.55494      4.84832        -0.007598      0.001975      0.000347
     -2.11431      1.02321     12.22169        -0.001721     -0.001632      0.000521
     -5.83414     -1.31947      7.21988         0.001014      0.000253     -0.000292
     -1.69461      6.01112      7.14797         0.003104     -0.001728      0.002919
      3.40396      1.22593      3.50174         0.001010     -0.001886      0.005794
      3.72802      0.90292      6.57307         0.002380     -0.002176     -0.001632
      4.57383      3.38642      6.99546         0.000365     -0.000393      0.000325
     -4.59659     -1.82927      8.14497         0.000324      0.001786      0.002054
     -1.84889     -0.27051      8.20143         0.001500      0.000408      0.002334
     -1.85036     -0.32806     11.35941         0.001560     -0.001231      0.000122
     -0.65122      5.03395      6.36403         0.001873     -0.001531     -0.000378
     -0.60892      1.97909      6.46292         0.004630     -0.002224      0.000267
     -0.56581      1.98308      3.35220         0.004500      0.000276     -0.002578
      0.73271     -1.93562      8.23116        -0.000020     -0.001250      0.000998
      0.76301     -1.94075     11.44876         0.001415     -0.000434      0.000757
      0.92184     -4.98834      8.31397         0.000297     -0.000877      0.001686
      2.12614      0.27109      3.36454         0.000649      0.000105      0.000520
      4.97041      1.88396      6.45367         0.002020     -0.000142     -0.000747
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26617292 eV

  ML energy  without entropy=     -320.26617292  ML energy(sigma->0) =     -320.26617292

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.85018815 E(eV): -.32026617E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1041  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02093   -14.87124   -12.40241     0.50906    -0.48601     0.37709
  in kB     -27.92028   -29.61353   -24.69727     1.01371    -0.96781     0.75090
  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.   -27.920     -29.613     -24.697       1.014      -0.968       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)
 -----------------------------------------------------------------------------------
      2.14896      0.27756      6.56871         0.002368     -0.000460      0.001341
     -4.29380      2.33114      9.17286        -0.003529     -0.009734     -0.013470
      1.18868     -1.82307      4.83745        -0.027786      0.014884     -0.000933
      0.17493     -1.61210      5.20206        -0.006217      0.008360     -0.000888
      1.15618     -2.22487      3.82042        -0.007821      0.003482     -0.000194
      1.70370     -2.51678      5.51036        -0.010341      0.001611      0.000232
     -5.04545     -1.76169      9.70654        -0.001827      0.001243      0.000502
     -4.19257     -3.37067      7.79247         0.001088      0.001228      0.001419
     -3.33156     -0.85138      7.88750        -0.000077      0.001696      0.002735
     -1.68710      0.08192      9.79011         0.002493      0.001279      0.000748
     -1.71755      1.33340      2.42562         0.000996      0.000775      0.000191
     -1.66326      1.09384      7.34380         0.002020     -0.001388     -0.000795
     -1.07058      1.91350      4.89296         0.006067     -0.004792     -0.000696
     -0.79466      3.53335      6.96030        -0.000230     -0.001218     -0.002123
     -0.74114     -1.37820      7.75894        -0.000600     -0.001344      0.001952
     -0.51842     -1.05926     11.93845         0.001110     -0.000015      0.000597
     -4.63062      1.49353      9.87799         0.015282     -0.004168      0.002356
      0.78785     -3.48806      7.71535        -0.001552     -0.000894      0.000349
      0.86944      5.53456      6.62196         0.002127     -0.002708     -0.003008
      0.78607      1.10992      3.13736         0.002588      0.001648     -0.007498
      0.85391     -1.86040      9.84175         0.001330     -0.000652      0.000454
      0.90226      1.47004      6.61941         0.003231      0.001687      0.004269
      1.54292     -4.91809      9.80667         0.002359      0.001346      0.000127
      1.91746     -1.08946      7.57447        -0.000364     -0.001124     -0.000647
      1.96509     -0.55491      4.84833        -0.007577      0.001999      0.000343
     -2.11434      1.02319     12.22170        -0.001699     -0.001628      0.000527
     -5.83412     -1.31946      7.21988         0.001006      0.000242     -0.000288
     -1.69456      6.01109      7.14801         0.003094     -0.001729      0.002909
      3.40397      1.22591      3.50183         0.001015     -0.001882      0.005759
      3.72806      0.90288      6.57305         0.002375     -0.002180     -0.001620
      4.57384      3.38641      6.99547         0.000355     -0.000399      0.000324
     -4.59658     -1.82925      8.14499         0.000316      0.001769      0.002052
     -1.84888     -0.27050      8.20145         0.001486      0.000407      0.002330
     -1.85034     -0.32807     11.35942         0.001558     -0.001224      0.000120
     -0.65120      5.03394      6.36402         0.001870     -0.001536     -0.000374
     -0.60888      1.97907      6.46292         0.004623     -0.002230      0.000292
     -0.56577      1.98308      3.35218         0.004499      0.000266     -0.002576
      0.73271     -1.93563      8.23117        -0.000020     -0.001256      0.000993
      0.76302     -1.94075     11.44877         0.001409     -0.000448      0.000750
      0.92185     -4.98835      8.31399         0.000310     -0.000879      0.001682
      2.12615      0.27109      3.36454         0.000655      0.000118      0.000494
      4.97043      1.88396      6.45366         0.002009     -0.000154     -0.000734
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26623467 eV

  ML energy  without entropy=     -320.26623467  ML energy(sigma->0) =     -320.26623467

      MLFF:  cpu time      0.0113: real time      0.0114
     LOOP+:  cpu time      0.0113: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.85183228 E(eV): -.32026623E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1042  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02109   -14.87166   -12.40142     0.50738    -0.48557     0.37702
  in kB     -27.92060   -29.61436   -24.69531     1.01036    -0.96692     0.75076
  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.   -27.920     -29.614     -24.695       1.010      -0.967       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)
 -----------------------------------------------------------------------------------
      2.14898      0.27755      6.56872         0.002365     -0.000468      0.001356
     -4.29388      2.33094      9.17257        -0.003439     -0.009671     -0.013397
      1.18811     -1.82277      4.83743        -0.027753      0.014902     -0.000948
      0.17441     -1.61142      5.20199        -0.006208      0.008363     -0.000893
      1.15553     -2.22459      3.82041        -0.007809      0.003488     -0.000197
      1.70285     -2.51665      5.51038        -0.010336      0.001618      0.000231
     -5.04548     -1.76167      9.70654        -0.001824      0.001227      0.000503
     -4.19255     -3.37065      7.79249         0.001082      0.001220      0.001412
     -3.33156     -0.85135      7.88754        -0.000080      0.001684      0.002734
     -1.68706      0.08194      9.79012         0.002482      0.001284      0.000747
     -1.71754      1.33342      2.42562         0.000987      0.000769      0.000203
     -1.66323      1.09382      7.34379         0.001997     -0.001388     -0.000802
     -1.07049      1.91343      4.89295         0.006087     -0.004796     -0.000689
     -0.79466      3.53333      6.96027        -0.000220     -0.001219     -0.002114
     -0.74115     -1.37822      7.75897        -0.000598     -0.001337      0.001957
     -0.51841     -1.05926     11.93846         0.001105     -0.000021      0.000587
     -4.63038      1.49346      9.87803         0.015194     -0.004126      0.002287
      0.78782     -3.48808      7.71536        -0.001553     -0.000898      0.000348
      0.86947      5.53451      6.62191         0.002118     -0.002692     -0.003000
      0.78611      1.10994      3.13724         0.002588      0.001643     -0.007508
      0.85393     -1.86041      9.84176         0.001336     -0.000660      0.000451
      0.90231      1.47007      6.61948         0.003219      0.001668      0.004307
      1.54296     -4.91807      9.80667         0.002350      0.001334      0.000132
      1.91745     -1.08948      7.57446        -0.000357     -0.001141     -0.000654
      1.96497     -0.55488      4.84833        -0.007556      0.002023      0.000338
     -2.11437      1.02316     12.22171        -0.001677     -0.001624      0.000533
     -5.83411     -1.31946      7.21987         0.000999      0.000232     -0.000284
     -1.69451      6.01106      7.14806         0.003085     -0.001730      0.002899
      3.40399      1.22588      3.50192         0.001021     -0.001878      0.005723
      3.72809      0.90285      6.57302         0.002370     -0.002184     -0.001609
      4.57385      3.38641      6.99547         0.000345     -0.000404      0.000323
     -4.59658     -1.82924      8.14501         0.000308      0.001751      0.002051
     -1.84886     -0.27050      8.20147         0.001472      0.000407      0.002327
     -1.85033     -0.32808     11.35942         0.001557     -0.001217      0.000119
     -0.65119      5.03393      6.36402         0.001868     -0.001541     -0.000371
     -0.60884      1.97905      6.46292         0.004616     -0.002235      0.000317
     -0.56573      1.98308      3.35216         0.004498      0.000256     -0.002574
      0.73271     -1.93564      8.23118        -0.000019     -0.001263      0.000988
      0.76303     -1.94076     11.44877         0.001402     -0.000462      0.000743
      0.92185     -4.98836      8.31400         0.000323     -0.000880      0.001677
      2.12615      0.27109      3.36455         0.000661      0.000130      0.000469
      4.97045      1.88396      6.45365         0.001999     -0.000165     -0.000721
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26629626 eV

  ML energy  without entropy=     -320.26629626  ML energy(sigma->0) =     -320.26629626

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.85347627 E(eV): -.32026630E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1043  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02124   -14.87207   -12.40044     0.50571    -0.48513     0.37694
  in kB     -27.92089   -29.61517   -24.69335     1.00703    -0.96605     0.75062
  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.   -27.921     -29.615     -24.693       1.007      -0.966       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)
 -----------------------------------------------------------------------------------
      2.14900      0.27755      6.56873         0.002361     -0.000476      0.001370
     -4.29396      2.33073      9.17229        -0.003352     -0.009609     -0.013324
      1.18754     -1.82247      4.83741        -0.027720      0.014921     -0.000961
      0.17390     -1.61073      5.20192        -0.006199      0.008367     -0.000899
      1.15489     -2.22430      3.82039        -0.007797      0.003493     -0.000200
      1.70199     -2.51652      5.51040        -0.010330      0.001625      0.000231
     -5.04551     -1.76165      9.70655        -0.001821      0.001211      0.000505
     -4.19253     -3.37063      7.79251         0.001076      0.001212      0.001405
     -3.33156     -0.85132      7.88759        -0.000083      0.001671      0.002733
     -1.68702      0.08196      9.79013         0.002471      0.001289      0.000745
     -1.71752      1.33343      2.42562         0.000977      0.000763      0.000216
     -1.66320      1.09380      7.34378         0.001974     -0.001389     -0.000809
     -1.07040      1.91335      4.89294         0.006107     -0.004800     -0.000682
     -0.79466      3.53331      6.96023        -0.000211     -0.001220     -0.002105
     -0.74116     -1.37824      7.75900        -0.000596     -0.001330      0.001963
     -0.51839     -1.05926     11.93847         0.001101     -0.000028      0.000577
     -4.63014      1.49340      9.87807         0.015107     -0.004083      0.002218
      0.78780     -3.48809      7.71536        -0.001554     -0.000902      0.000348
      0.86950      5.53447      6.62187         0.002110     -0.002676     -0.002993
      0.78615      1.10997      3.13713         0.002588      0.001638     -0.007519
      0.85395     -1.86042      9.84176         0.001341     -0.000667      0.000448
      0.90236      1.47009      6.61954         0.003207      0.001650      0.004344
      1.54300     -4.91805      9.80667         0.002340      0.001322      0.000138
      1.91745     -1.08950      7.57445        -0.000350     -0.001157     -0.000661
      1.96486     -0.55485      4.84834        -0.007535      0.002046      0.000334
     -2.11440      1.02314     12.22171        -0.001656     -0.001620      0.000538
     -5.83409     -1.31945      7.21987         0.000991      0.000222     -0.000280
     -1.69446      6.01104      7.14811         0.003076     -0.001730      0.002889
      3.40400      1.22585      3.50201         0.001026     -0.001875      0.005689
      3.72813      0.90282      6.57299         0.002365     -0.002189     -0.001597
      4.57385      3.38640      6.99548         0.000336     -0.000410      0.000322
     -4.59658     -1.82922      8.14503         0.000300      0.001734      0.002049
     -1.84885     -0.27050      8.20149         0.001458      0.000406      0.002323
     -1.85032     -0.32809     11.35942         0.001555     -0.001210      0.000118
     -0.65117      5.03391      6.36402         0.001866     -0.001546     -0.000367
     -0.60880      1.97904      6.46292         0.004608     -0.002240      0.000342
     -0.56569      1.98309      3.35214         0.004496      0.000246     -0.002572
      0.73271     -1.93565      8.23119        -0.000019     -0.001269      0.000983
      0.76305     -1.94076     11.44878         0.001396     -0.000475      0.000736
      0.92185     -4.98836      8.31402         0.000336     -0.000881      0.001672
      2.12616      0.27109      3.36455         0.000668      0.000143      0.000443
      4.97047      1.88396      6.45365         0.001988     -0.000177     -0.000709
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26635771 eV

  ML energy  without entropy=     -320.26635771  ML energy(sigma->0) =     -320.26635771

      MLFF:  cpu time      0.0111: real time      0.0116
     LOOP+:  cpu time      0.0111: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.85512012 E(eV): -.32026636E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1044  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02137   -14.87246   -12.39946     0.50404    -0.48469     0.37687
  in kB     -27.92116   -29.61595   -24.69139     1.00372    -0.96518     0.75046
  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.   -27.921     -29.616     -24.691       1.004      -0.965       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)
 -----------------------------------------------------------------------------------
      2.14902      0.27755      6.56874         0.002358     -0.000484      0.001384
     -4.29404      2.33053      9.17201        -0.003266     -0.009549     -0.013253
      1.18696     -1.82216      4.83740        -0.027687      0.014938     -0.000974
      0.17338     -1.61005      5.20184        -0.006191      0.008370     -0.000905
      1.15424     -2.22402      3.82038        -0.007785      0.003498     -0.000204
      1.70114     -2.51639      5.51042        -0.010325      0.001632      0.000230
     -5.04554     -1.76163      9.70656        -0.001819      0.001195      0.000506
     -4.19252     -3.37061      7.79253         0.001070      0.001204      0.001398
     -3.33157     -0.85130      7.88763        -0.000086      0.001659      0.002731
     -1.68698      0.08198      9.79014         0.002460      0.001294      0.000743
     -1.71750      1.33344      2.42563         0.000968      0.000758      0.000228
     -1.66317      1.09378      7.34376         0.001951     -0.001390     -0.000816
     -1.07030      1.91328      4.89293         0.006126     -0.004804     -0.000676
     -0.79467      3.53329      6.96020        -0.000201     -0.001221     -0.002096
     -0.74117     -1.37826      7.75903        -0.000594     -0.001323      0.001968
     -0.51837     -1.05926     11.93848         0.001096     -0.000034      0.000567
     -4.62990      1.49333      9.87811         0.015020     -0.004042      0.002151
      0.78778     -3.48811      7.71537        -0.001555     -0.000905      0.000347
      0.86954      5.53443      6.62182         0.002101     -0.002661     -0.002986
      0.78619      1.10999      3.13701         0.002587      0.001634     -0.007529
      0.85397     -1.86043      9.84177         0.001346     -0.000674      0.000446
      0.90241      1.47012      6.61960         0.003195      0.001631      0.004381
      1.54304     -4.91803      9.80667         0.002331      0.001310      0.000143
      1.91744     -1.08951      7.57444        -0.000344     -0.001173     -0.000667
      1.96474     -0.55482      4.84834        -0.007514      0.002069      0.000329
     -2.11442      1.02311     12.22172        -0.001635     -0.001615      0.000544
     -5.83407     -1.31945      7.21986         0.000984      0.000211     -0.000276
     -1.69442      6.01101      7.14815         0.003067     -0.001731      0.002879
      3.40402      1.22582      3.50210         0.001031     -0.001871      0.005654
      3.72817      0.90278      6.57297         0.002360     -0.002193     -0.001585
      4.57386      3.38640      6.99548         0.000326     -0.000415      0.000321
     -4.59657     -1.82921      8.14504         0.000292      0.001717      0.002048
     -1.84884     -0.27049      8.20151         0.001444      0.000405      0.002320
     -1.85030     -0.32810     11.35942         0.001554     -0.001203      0.000116
     -0.65115      5.03390      6.36401         0.001863     -0.001551     -0.000364
     -0.60876      1.97902      6.46292         0.004601     -0.002244      0.000368
     -0.56565      1.98309      3.35211         0.004495      0.000236     -0.002570
      0.73271     -1.93566      8.23120        -0.000018     -0.001275      0.000978
      0.76306     -1.94076     11.44879         0.001390     -0.000489      0.000730
      0.92185     -4.98837      8.31403         0.000348     -0.000882      0.001667
      2.12616      0.27110      3.36456         0.000674      0.000155      0.000418
      4.97049      1.88396      6.45364         0.001978     -0.000188     -0.000696
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26641902 eV

  ML energy  without entropy=     -320.26641902  ML energy(sigma->0) =     -320.26641902

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.85676384 E(eV): -.32026642E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1045  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02149   -14.87283   -12.39848     0.50240    -0.48426     0.37678
  in kB     -27.92140   -29.61669   -24.68944     1.00044    -0.96432     0.75030
  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.   -27.921     -29.617     -24.689       1.000      -0.964       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)
 -----------------------------------------------------------------------------------
      2.14905      0.27754      6.56875         0.002354     -0.000491      0.001398
     -4.29412      2.33032      9.17173        -0.003181     -0.009489     -0.013182
      1.18639     -1.82186      4.83738        -0.027654      0.014956     -0.000986
      0.17287     -1.60936      5.20177        -0.006182      0.008373     -0.000911
      1.15359     -2.22373      3.82036        -0.007773      0.003502     -0.000208
      1.70029     -2.51626      5.51044        -0.010319      0.001639      0.000229
     -5.04557     -1.76161      9.70657        -0.001816      0.001179      0.000507
     -4.19250     -3.37060      7.79256         0.001064      0.001196      0.001392
     -3.33157     -0.85127      7.88767        -0.000089      0.001647      0.002730
     -1.68694      0.08200      9.79016         0.002450      0.001298      0.000741
     -1.71749      1.33345      2.42563         0.000959      0.000752      0.000240
     -1.66313      1.09376      7.34375         0.001928     -0.001390     -0.000822
     -1.07021      1.91320      4.89292         0.006146     -0.004807     -0.000668
     -0.79467      3.53328      6.96017        -0.000192     -0.001222     -0.002087
     -0.74118     -1.37828      7.75906        -0.000591     -0.001316      0.001973
     -0.51835     -1.05926     11.93849         0.001092     -0.000041      0.000557
     -4.62966      1.49326      9.87815         0.014935     -0.004000      0.002085
      0.78775     -3.48812      7.71537        -0.001556     -0.000908      0.000346
      0.86957      5.53439      6.62177         0.002093     -0.002646     -0.002978
      0.78623      1.11002      3.13690         0.002586      0.001630     -0.007539
      0.85399     -1.86044      9.84178         0.001351     -0.000682      0.000443
      0.90246      1.47015      6.61967         0.003183      0.001613      0.004418
      1.54307     -4.91800      9.80667         0.002322      0.001298      0.000148
      1.91744     -1.08953      7.57443        -0.000338     -0.001189     -0.000674
      1.96462     -0.55479      4.84835        -0.007494      0.002091      0.000324
     -2.11445      1.02309     12.22173        -0.001614     -0.001611      0.000550
     -5.83406     -1.31944      7.21986         0.000977      0.000201     -0.000271
     -1.69437      6.01098      7.14820         0.003058     -0.001732      0.002869
      3.40403      1.22579      3.50219         0.001037     -0.001867      0.005620
      3.72820      0.90275      6.57294         0.002355     -0.002197     -0.001574
      4.57386      3.38639      6.99549         0.000317     -0.000420      0.000320
     -4.59657     -1.82919      8.14506         0.000284      0.001700      0.002046
     -1.84882     -0.27049      8.20153         0.001430      0.000405      0.002316
     -1.85029     -0.32811     11.35942         0.001553     -0.001196      0.000115
     -0.65114      5.03389      6.36401         0.001861     -0.001555     -0.000361
     -0.60871      1.97900      6.46292         0.004593     -0.002248      0.000394
     -0.56561      1.98309      3.35209         0.004494      0.000226     -0.002568
      0.73271     -1.93567      8.23121        -0.000017     -0.001281      0.000974
      0.76307     -1.94077     11.44880         0.001384     -0.000502      0.000723
      0.92186     -4.98838      8.31405         0.000361     -0.000883      0.001663
      2.12617      0.27110      3.36456         0.000681      0.000167      0.000394
      4.97051      1.88396      6.45363         0.001968     -0.000199     -0.000684
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26648019 eV

  ML energy  without entropy=     -320.26648019  ML energy(sigma->0) =     -320.26648019

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.85840742 E(eV): -.32026648E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1046  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02160   -14.87319   -12.39750     0.50076    -0.48383     0.37670
  in kB     -27.92162   -29.61741   -24.68749     0.99718    -0.96347     0.75013
  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.   -27.921     -29.617     -24.687       0.997      -0.963       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)
 -----------------------------------------------------------------------------------
      2.14907      0.27754      6.56877         0.002351     -0.000498      0.001412
     -4.29420      2.33012      9.17145        -0.003097     -0.009430     -0.013113
      1.18582     -1.82155      4.83736        -0.027621      0.014973     -0.000998
      0.17236     -1.60867      5.20170        -0.006174      0.008376     -0.000918
      1.15295     -2.22345      3.82035        -0.007760      0.003506     -0.000211
      1.69943     -2.51612      5.51045        -0.010314      0.001645      0.000227
     -5.04560     -1.76159      9.70657        -0.001813      0.001164      0.000508
     -4.19248     -3.37058      7.79258         0.001058      0.001189      0.001385
     -3.33157     -0.85124      7.88771        -0.000092      0.001635      0.002729
     -1.68690      0.08202      9.79017         0.002439      0.001303      0.000740
     -1.71747      1.33347      2.42563         0.000950      0.000746      0.000252
     -1.66310      1.09373      7.34374         0.001906     -0.001391     -0.000828
     -1.07012      1.91313      4.89291         0.006166     -0.004811     -0.000661
     -0.79468      3.53326      6.96013        -0.000183     -0.001222     -0.002078
     -0.74119     -1.37831      7.75909        -0.000589     -0.001310      0.001978
     -0.51834     -1.05926     11.93850         0.001088     -0.000048      0.000548
     -4.62942      1.49320      9.87819         0.014850     -0.003960      0.002020
      0.78773     -3.48813      7.71538        -0.001557     -0.000911      0.000345
      0.86960      5.53434      6.62173         0.002084     -0.002631     -0.002971
      0.78627      1.11004      3.13678         0.002585      0.001626     -0.007548
      0.85401     -1.86045      9.84178         0.001356     -0.000689      0.000440
      0.90251      1.47017      6.61973         0.003170      0.001595      0.004455
      1.54311     -4.91798      9.80668         0.002313      0.001286      0.000153
      1.91743     -1.08955      7.57442        -0.000331     -0.001204     -0.000680
      1.96450     -0.55476      4.84836        -0.007473      0.002113      0.000319
     -2.11448      1.02306     12.22174        -0.001593     -0.001607      0.000556
     -5.83404     -1.31944      7.21986         0.000970      0.000191     -0.000267
     -1.69432      6.01096      7.14824         0.003049     -0.001732      0.002859
      3.40405      1.22576      3.50228         0.001042     -0.001863      0.005587
      3.72824      0.90272      6.57292         0.002350     -0.002201     -0.001563
      4.57387      3.38638      6.99549         0.000308     -0.000426      0.000319
     -4.59657     -1.82917      8.14508         0.000276      0.001684      0.002045
     -1.84881     -0.27049      8.20155         0.001416      0.000404      0.002313
     -1.85027     -0.32812     11.35942         0.001551     -0.001189      0.000113
     -0.65112      5.03387      6.36401         0.001859     -0.001559     -0.000358
     -0.60867      1.97898      6.46293         0.004586     -0.002252      0.000419
     -0.56557      1.98309      3.35207         0.004493      0.000215     -0.002566
      0.73271     -1.93568      8.23122        -0.000017     -0.001287      0.000969
      0.76308     -1.94077     11.44880         0.001378     -0.000516      0.000716
      0.92186     -4.98839      8.31406         0.000374     -0.000884      0.001659
      2.12618      0.27110      3.36457         0.000688      0.000179      0.000369
      4.97052      1.88396      6.45363         0.001958     -0.000210     -0.000672
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26654122 eV

  ML energy  without entropy=     -320.26654122  ML energy(sigma->0) =     -320.26654122

      MLFF:  cpu time      0.0135: real time      0.0137
     LOOP+:  cpu time      0.0135: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.86005087 E(eV): -.32026654E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1047  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02170   -14.87353   -12.39652     0.49914    -0.48341     0.37661
  in kB     -27.92181   -29.61809   -24.68555     0.99394    -0.96263     0.74995
  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.   -27.922     -29.618     -24.686       0.994      -0.963       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)
 -----------------------------------------------------------------------------------
      2.14909      0.27753      6.56878         0.002347     -0.000505      0.001425
     -4.29427      2.32992      9.17117        -0.003015     -0.009372     -0.013045
      1.18524     -1.82124      4.83734        -0.027588      0.014990     -0.001011
      0.17184     -1.60798      5.20163        -0.006165      0.008380     -0.000925
      1.15230     -2.22316      3.82033        -0.007747      0.003511     -0.000214
      1.69858     -2.51599      5.51047        -0.010308      0.001652      0.000225
     -5.04562     -1.76157      9.70658        -0.001811      0.001148      0.000509
     -4.19246     -3.37056      7.79260         0.001052      0.001181      0.001378
     -3.33157     -0.85122      7.88775        -0.000095      0.001623      0.002728
     -1.68686      0.08204      9.79018         0.002428      0.001308      0.000738
     -1.71746      1.33348      2.42563         0.000942      0.000740      0.000264
     -1.66307      1.09371      7.34373         0.001883     -0.001392     -0.000834
     -1.07002      1.91306      4.89290         0.006185     -0.004815     -0.000654
     -0.79468      3.53324      6.96010        -0.000175     -0.001222     -0.002068
     -0.74120     -1.37833      7.75912        -0.000586     -0.001303      0.001983
     -0.51832     -1.05926     11.93851         0.001084     -0.000054      0.000538
     -4.62918      1.49313      9.87822         0.014766     -0.003920      0.001957
      0.78770     -3.48815      7.71538        -0.001558     -0.000913      0.000344
      0.86964      5.53430      6.62168         0.002076     -0.002616     -0.002964
      0.78631      1.11007      3.13667         0.002583      0.001623     -0.007558
      0.85403     -1.86046      9.84179         0.001361     -0.000696      0.000437
      0.90256      1.47020      6.61980         0.003157      0.001577      0.004491
      1.54315     -4.91796      9.80668         0.002304      0.001274      0.000157
      1.91743     -1.08956      7.57441        -0.000325     -0.001220     -0.000687
      1.96438     -0.55473      4.84836        -0.007453      0.002134      0.000314
     -2.11450      1.02304     12.22175        -0.001572     -0.001603      0.000561
     -5.83403     -1.31944      7.21985         0.000963      0.000180     -0.000263
     -1.69427      6.01093      7.14829         0.003041     -0.001733      0.002849
      3.40407      1.22573      3.50237         0.001048     -0.001859      0.005553
      3.72828      0.90268      6.57289         0.002346     -0.002205     -0.001552
      4.57388      3.38638      6.99550         0.000299     -0.000431      0.000318
     -4.59657     -1.82916      8.14510         0.000268      0.001668      0.002043
     -1.84880     -0.27048      8.20158         0.001401      0.000404      0.002311
     -1.85026     -0.32813     11.35942         0.001550     -0.001182      0.000111
     -0.65110      5.03386      6.36400         0.001856     -0.001562     -0.000355
     -0.60863      1.97896      6.46293         0.004578     -0.002255      0.000445
     -0.56553      1.98310      3.35204         0.004493      0.000205     -0.002564
      0.73271     -1.93569      8.23123        -0.000016     -0.001293      0.000965
      0.76310     -1.94077     11.44881         0.001372     -0.000529      0.000710
      0.92186     -4.98840      8.31408         0.000386     -0.000886      0.001655
      2.12618      0.27110      3.36457         0.000696      0.000190      0.000345
      4.97054      1.88396      6.45362         0.001949     -0.000220     -0.000660
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26660211 eV

  ML energy  without entropy=     -320.26660211  ML energy(sigma->0) =     -320.26660211

      MLFF:  cpu time      0.0144: real time      0.0145
     LOOP+:  cpu time      0.0144: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.86169418 E(eV): -.32026660E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1048  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02178   -14.87386   -12.39555     0.49752    -0.48299     0.37651
  in kB     -27.92198   -29.61874   -24.68361     0.99073    -0.96180     0.74976
  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.   -27.922     -29.619     -24.684       0.991      -0.962       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)
 -----------------------------------------------------------------------------------
      2.14911      0.27753      6.56879         0.002343     -0.000512      0.001438
     -4.29434      2.32972      9.17089        -0.002934     -0.009315     -0.012977
      1.18467     -1.82094      4.83732        -0.027555      0.015006     -0.001024
      0.17133     -1.60729      5.20155        -0.006157      0.008383     -0.000932
      1.15166     -2.22287      3.82031        -0.007734      0.003515     -0.000217
      1.69773     -2.51586      5.51049        -0.010301      0.001658      0.000223
     -5.04565     -1.76155      9.70659        -0.001808      0.001132      0.000510
     -4.19245     -3.37054      7.79262         0.001046      0.001173      0.001371
     -3.33157     -0.85119      7.88780        -0.000098      0.001611      0.002727
     -1.68682      0.08206      9.79019         0.002418      0.001312      0.000736
     -1.71744      1.33349      2.42564         0.000933      0.000734      0.000276
     -1.66304      1.09369      7.34371         0.001861     -0.001392     -0.000840
     -1.06993      1.91298      4.89289         0.006204     -0.004818     -0.000646
     -0.79468      3.53322      6.96007        -0.000166     -0.001221     -0.002059
     -0.74121     -1.37835      7.75915        -0.000584     -0.001297      0.001988
     -0.51830     -1.05926     11.93851         0.001079     -0.000061      0.000529
     -4.62894      1.49307      9.87826         0.014683     -0.003881      0.001895
      0.78768     -3.48816      7.71539        -0.001559     -0.000916      0.000342
      0.86967      5.53426      6.62163         0.002068     -0.002602     -0.002957
      0.78635      1.11009      3.13655         0.002580      0.001620     -0.007568
      0.85405     -1.86047      9.84180         0.001366     -0.000703      0.000434
      0.90261      1.47023      6.61987         0.003145      0.001560      0.004527
      1.54318     -4.91794      9.80668         0.002295      0.001263      0.000162
      1.91742     -1.08958      7.57440        -0.000319     -0.001235     -0.000693
      1.96427     -0.55470      4.84837        -0.007433      0.002154      0.000308
     -2.11453      1.02301     12.22175        -0.001552     -0.001599      0.000567
     -5.83401     -1.31943      7.21985         0.000956      0.000170     -0.000259
     -1.69422      6.01090      7.14833         0.003032     -0.001734      0.002839
      3.40408      1.22570      3.50246         0.001053     -0.001855      0.005520
      3.72831      0.90265      6.57287         0.002341     -0.002209     -0.001541
      4.57388      3.38637      6.99550         0.000291     -0.000436      0.000317
     -4.59656     -1.82914      8.14512         0.000261      0.001651      0.002041
     -1.84878     -0.27048      8.20160         0.001387      0.000404      0.002308
     -1.85025     -0.32814     11.35942         0.001548     -0.001175      0.000109
     -0.65109      5.03385      6.36400         0.001854     -0.001565     -0.000352
     -0.60859      1.97894      6.46293         0.004571     -0.002258      0.000471
     -0.56549      1.98310      3.35202         0.004492      0.000195     -0.002561
      0.73271     -1.93571      8.23124        -0.000015     -0.001299      0.000960
      0.76311     -1.94078     11.44881         0.001366     -0.000542      0.000703
      0.92186     -4.98840      8.31409         0.000399     -0.000887      0.001651
      2.12619      0.27110      3.36458         0.000703      0.000202      0.000321
      4.97056      1.88395      6.45361         0.001939     -0.000231     -0.000648
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26666287 eV

  ML energy  without entropy=     -320.26666287  ML energy(sigma->0) =     -320.26666287

      MLFF:  cpu time      0.0109: real time      0.0144
     LOOP+:  cpu time      0.0109: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.86333736 E(eV): -.32026666E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1049  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02182   -14.87410   -12.39450     0.49587    -0.48251     0.37636
  in kB     -27.92205   -29.61922   -24.68153     0.98744    -0.96083     0.74946
  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.   -27.922     -29.619     -24.681       0.987      -0.961       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)
 -----------------------------------------------------------------------------------
      2.14913      0.27753      6.56880         0.002339     -0.000519      0.001451
     -4.29441      2.32952      9.17062        -0.002855     -0.009259     -0.012911
      1.18410     -1.82063      4.83730        -0.027539      0.015045     -0.001013
      0.17082     -1.60660      5.20148        -0.006149      0.008386     -0.000940
      1.15101     -2.22258      3.82030        -0.007720      0.003519     -0.000219
      1.69687     -2.51572      5.51051        -0.010295      0.001663      0.000221
     -5.04568     -1.76153      9.70660        -0.001806      0.001117      0.000511
     -4.19243     -3.37052      7.79264         0.001040      0.001165      0.001365
     -3.33157     -0.85116      7.88784        -0.000101      0.001599      0.002725
     -1.68678      0.08208      9.79020         0.002407      0.001317      0.000734
     -1.71743      1.33350      2.42564         0.000924      0.000729      0.000288
     -1.66301      1.09367      7.34370         0.001838     -0.001393     -0.000845
     -1.06983      1.91291      4.89287         0.006223     -0.004821     -0.000639
     -0.79469      3.53320      6.96003        -0.000158     -0.001220     -0.002049
     -0.74122     -1.37837      7.75918        -0.000582     -0.001291      0.001992
     -0.51828     -1.05926     11.93852         0.001075     -0.000067      0.000520
     -4.62871      1.49301      9.87830         0.014601     -0.003842      0.001833
      0.78766     -3.48817      7.71540        -0.001560     -0.000917      0.000341
      0.86970      5.53422      6.62159         0.002060     -0.002587     -0.002950
      0.78639      1.11012      3.13643         0.002578      0.001617     -0.007577
      0.85407     -1.86048      9.84181         0.001371     -0.000710      0.000431
      0.90266      1.47025      6.61993         0.003132      0.001543      0.004563
      1.54322     -4.91792      9.80668         0.002286      0.001251      0.000166
      1.91741     -1.08960      7.57439        -0.000313     -0.001250     -0.000700
      1.96415     -0.55467      4.84837        -0.007412      0.002174      0.000303
     -2.11456      1.02299     12.22176        -0.001531     -0.001595      0.000572
     -5.83400     -1.31943      7.21984         0.000949      0.000160     -0.000254
     -1.69418      6.01088      7.14838         0.003024     -0.001734      0.002829
      3.40410      1.22567      3.50255         0.001059     -0.001850      0.005487
      3.72835      0.90261      6.57284         0.002336     -0.002213     -0.001530
      4.57389      3.38637      6.99551         0.000282     -0.000441      0.000316
     -4.59656     -1.82913      8.14513         0.000253      0.001635      0.002040
     -1.84877     -0.27047      8.20162         0.001373      0.000403      0.002306
     -1.85023     -0.32815     11.35942         0.001547     -0.001168      0.000107
     -0.65107      5.03383      6.36400         0.001852     -0.001568     -0.000350
     -0.60855      1.97892      6.46294         0.004579     -0.002284      0.000472
     -0.56545      1.98310      3.35200         0.004491      0.000184     -0.002558
      0.73271     -1.93572      8.23124        -0.000013     -0.001304      0.000956
      0.76312     -1.94078     11.44882         0.001360     -0.000555      0.000697
      0.92187     -4.98841      8.31411         0.000412     -0.000889      0.001648
      2.12619      0.27110      3.36458         0.000711      0.000213      0.000297
      4.97058      1.88395      6.45361         0.001930     -0.000242     -0.000636
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26672351 eV

  ML energy  without entropy=     -320.26672351  ML energy(sigma->0) =     -320.26672351

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.86498040 E(eV): -.32026672E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1050  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02188   -14.87439   -12.39353     0.49428    -0.48210     0.37626
  in kB     -27.92216   -29.61981   -24.67960     0.98427    -0.96001     0.74925
  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.   -27.922     -29.620     -24.680       0.984      -0.960       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)
 -----------------------------------------------------------------------------------
      2.14915      0.27752      6.56882         0.002335     -0.000525      0.001463
     -4.29448      2.32932      9.17034        -0.002777     -0.009204     -0.012845
      1.18353     -1.82032      4.83728        -0.027504      0.015058     -0.001030
      0.17030     -1.60590      5.20140        -0.006143      0.008389     -0.000946
      1.15037     -2.22229      3.82028        -0.007707      0.003524     -0.000219
      1.69602     -2.51559      5.51053        -0.010289      0.001670      0.000219
     -5.04571     -1.76151      9.70660        -0.001803      0.001102      0.000512
     -4.19241     -3.37050      7.79267         0.001034      0.001157      0.001358
     -3.33157     -0.85114      7.88788        -0.000104      0.001587      0.002724
     -1.68675      0.08210      9.79021         0.002397      0.001321      0.000732
     -1.71741      1.33351      2.42564         0.000916      0.000723      0.000299
     -1.66298      1.09365      7.34369         0.001816     -0.001393     -0.000851
     -1.06974      1.91283      4.89286         0.006242     -0.004825     -0.000631
     -0.79469      3.53318      6.96000        -0.000150     -0.001220     -0.002040
     -0.74123     -1.37839      7.75921        -0.000579     -0.001284      0.001997
     -0.51827     -1.05926     11.93853         0.001071     -0.000073      0.000510
     -4.62848      1.49294      9.87833         0.014520     -0.003804      0.001773
      0.78763     -3.48819      7.71540        -0.001560     -0.000919      0.000340
      0.86973      5.53418      6.62154         0.002052     -0.002573     -0.002944
      0.78643      1.11015      3.13632         0.002576      0.001614     -0.007586
      0.85409     -1.86049      9.84181         0.001376     -0.000717      0.000428
      0.90271      1.47028      6.62000         0.003120      0.001525      0.004599
      1.54325     -4.91790      9.80668         0.002277      0.001240      0.000170
      1.91741     -1.08962      7.57438        -0.000307     -0.001265     -0.000706
      1.96403     -0.55464      4.84838        -0.007392      0.002195      0.000298
     -2.11458      1.02296     12.22177        -0.001511     -0.001591      0.000578
     -5.83398     -1.31943      7.21984         0.000943      0.000151     -0.000250
     -1.69413      6.01085      7.14842         0.003015     -0.001734      0.002820
      3.40411      1.22564      3.50264         0.001064     -0.001846      0.005454
      3.72839      0.90258      6.57282         0.002331     -0.002217     -0.001519
      4.57389      3.38636      6.99551         0.000273     -0.000447      0.000315
     -4.59656     -1.82911      8.14515         0.000246      0.001620      0.002038
     -1.84876     -0.27047      8.20164         0.001359      0.000403      0.002303
     -1.85022     -0.32817     11.35943         0.001545     -0.001161      0.000105
     -0.65106      5.03382      6.36399         0.001850     -0.001571     -0.000347
     -0.60851      1.97890      6.46294         0.004571     -0.002286      0.000498
     -0.56541      1.98310      3.35198         0.004490      0.000174     -0.002554
      0.73271     -1.93573      8.23125        -0.000012     -0.001310      0.000952
      0.76313     -1.94079     11.44883         0.001355     -0.000568      0.000691
      0.92187     -4.98842      8.31412         0.000424     -0.000891      0.001645
      2.12620      0.27110      3.36458         0.000719      0.000224      0.000273
      4.97059      1.88395      6.45360         0.001921     -0.000253     -0.000625
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26678402 eV

  ML energy  without entropy=     -320.26678402  ML energy(sigma->0) =     -320.26678402

      MLFF:  cpu time      0.0097: real time      0.0168
     LOOP+:  cpu time      0.0097: real time      0.0168

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.86662333 E(eV): -.32026678E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1051  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02192   -14.87467   -12.39256     0.49269    -0.48169     0.37615
  in kB     -27.92224   -29.62036   -24.67766     0.98112    -0.95920     0.74903
  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.   -27.922     -29.620     -24.678       0.981      -0.959       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)
 -----------------------------------------------------------------------------------
      2.14918      0.27752      6.56883         0.002330     -0.000532      0.001476
     -4.29455      2.32912      9.17007        -0.002700     -0.009150     -0.012781
      1.18295     -1.82001      4.83726        -0.027469      0.015070     -0.001048
      0.16979     -1.60521      5.20133        -0.006138      0.008393     -0.000952
      1.14972     -2.22200      3.82026        -0.007694      0.003529     -0.000218
      1.69516     -2.51545      5.51055        -0.010283      0.001677      0.000217
     -5.04574     -1.76149      9.70661        -0.001801      0.001087      0.000513
     -4.19240     -3.37048      7.79269         0.001028      0.001149      0.001352
     -3.33157     -0.85111      7.88792        -0.000107      0.001575      0.002723
     -1.68671      0.08212      9.79023         0.002386      0.001326      0.000731
     -1.71740      1.33353      2.42565         0.000907      0.000717      0.000311
     -1.66295      1.09363      7.34368         0.001794     -0.001393     -0.000857
     -1.06964      1.91276      4.89285         0.006261     -0.004828     -0.000625
     -0.79469      3.53316      6.95997        -0.000142     -0.001221     -0.002030
     -0.74123     -1.37841      7.75924        -0.000577     -0.001278      0.002002
     -0.51825     -1.05926     11.93854         0.001067     -0.000080      0.000501
     -4.62824      1.49288      9.87836         0.014440     -0.003767      0.001714
      0.78761     -3.48820      7.71541        -0.001561     -0.000921      0.000338
      0.86977      5.53414      6.62150         0.002045     -0.002558     -0.002937
      0.78647      1.11017      3.13620         0.002574      0.001611     -0.007595
      0.85411     -1.86050      9.84182         0.001381     -0.000723      0.000426
      0.90276      1.47030      6.62007         0.003109      0.001507      0.004634
      1.54329     -4.91788      9.80669         0.002269      0.001228      0.000174
      1.91740     -1.08963      7.57437        -0.000300     -0.001279     -0.000713
      1.96392     -0.55461      4.84838        -0.007372      0.002215      0.000293
     -2.11461      1.02294     12.22178        -0.001491     -0.001587      0.000583
     -5.83397     -1.31942      7.21983         0.000936      0.000141     -0.000246
     -1.69408      6.01082      7.14847         0.003007     -0.001734      0.002810
      3.40413      1.22561      3.50273         0.001070     -0.001842      0.005422
      3.72842      0.90255      6.57279         0.002326     -0.002221     -0.001509
      4.57390      3.38635      6.99552         0.000265     -0.000452      0.000314
     -4.59655     -1.82910      8.14517         0.000238      0.001604      0.002037
     -1.84875     -0.27047      8.20166         0.001345      0.000403      0.002301
     -1.85021     -0.32818     11.35943         0.001544     -0.001154      0.000103
     -0.65104      5.03381      6.36399         0.001847     -0.001574     -0.000344
     -0.60847      1.97888      6.46294         0.004562     -0.002288      0.000524
     -0.56537      1.98310      3.35195         0.004489      0.000164     -0.002551
      0.73271     -1.93574      8.23126        -0.000011     -0.001315      0.000947
      0.76314     -1.94079     11.44883         0.001349     -0.000581      0.000684
      0.92187     -4.98843      8.31414         0.000437     -0.000893      0.001642
      2.12620      0.27110      3.36459         0.000727      0.000235      0.000250
      4.97061      1.88395      6.45359         0.001912     -0.000263     -0.000613
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26684441 eV

  ML energy  without entropy=     -320.26684441  ML energy(sigma->0) =     -320.26684441

      MLFF:  cpu time      0.0097: real time      0.0156
     LOOP+:  cpu time      0.0097: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.86826613 E(eV): -.32026684E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1052  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02195   -14.87493   -12.39159     0.49112    -0.48128     0.37603
  in kB     -27.92230   -29.62087   -24.67572     0.97798    -0.95838     0.74880
  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.   -27.922     -29.621     -24.676       0.978      -0.958       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)
 -----------------------------------------------------------------------------------
      2.14920      0.27751      6.56884         0.002326     -0.000538      0.001488
     -4.29461      2.32893      9.16980        -0.002624     -0.009097     -0.012717
      1.18238     -1.81970      4.83724        -0.027434      0.015083     -0.001064
      0.16928     -1.60451      5.20125        -0.006131      0.008397     -0.000959
      1.14908     -2.22171      3.82025        -0.007681      0.003534     -0.000219
      1.69431     -2.51532      5.51057        -0.010278      0.001683      0.000215
     -5.04576     -1.76148      9.70662        -0.001799      0.001072      0.000514
     -4.19238     -3.37046      7.79271         0.001022      0.001141      0.001345
     -3.33158     -0.85109      7.88797        -0.000109      0.001564      0.002722
     -1.68667      0.08214      9.79024         0.002376      0.001330      0.000729
     -1.71738      1.33354      2.42565         0.000899      0.000712      0.000323
     -1.66292      1.09361      7.34366         0.001773     -0.001393     -0.000862
     -1.06955      1.91268      4.89284         0.006280     -0.004831     -0.000618
     -0.79470      3.53314      6.95994        -0.000134     -0.001222     -0.002021
     -0.74124     -1.37843      7.75927        -0.000575     -0.001272      0.002006
     -0.51823     -1.05926     11.93855         0.001063     -0.000086      0.000492
     -4.62801      1.49282      9.87839         0.014360     -0.003730      0.001657
      0.78758     -3.48822      7.71541        -0.001562     -0.000924      0.000337
      0.86980      5.53410      6.62145         0.002037     -0.002544     -0.002930
      0.78651      1.11020      3.13608         0.002573      0.001608     -0.007604
      0.85414     -1.86051      9.84183         0.001386     -0.000730      0.000423
      0.90281      1.47033      6.62014         0.003099      0.001490      0.004670
      1.54333     -4.91786      9.80669         0.002260      0.001217      0.000178
      1.91740     -1.08965      7.57436        -0.000294     -0.001293     -0.000720
      1.96380     -0.55457      4.84839        -0.007352      0.002235      0.000288
     -2.11463      1.02291     12.22179        -0.001472     -0.001582      0.000588
     -5.83395     -1.31942      7.21983         0.000929      0.000132     -0.000242
     -1.69403      6.01080      7.14851         0.002998     -0.001733      0.002800
      3.40415      1.22558      3.50281         0.001075     -0.001838      0.005390
      3.72846      0.90251      6.57277         0.002321     -0.002224     -0.001498
      4.57390      3.38635      6.99552         0.000257     -0.000457      0.000313
     -4.59655     -1.82908      8.14519         0.000231      0.001588      0.002035
     -1.84873     -0.27046      8.20168         0.001331      0.000403      0.002299
     -1.85019     -0.32819     11.35943         0.001542     -0.001148      0.000101
     -0.65102      5.03379      6.36399         0.001845     -0.001576     -0.000342
     -0.60843      1.97886      6.46295         0.004553     -0.002290      0.000549
     -0.56533      1.98311      3.35193         0.004488      0.000154     -0.002547
      0.73271     -1.93575      8.23127        -0.000010     -0.001320      0.000943
      0.76316     -1.94080     11.44884         0.001344     -0.000593      0.000678
      0.92188     -4.98843      8.31415         0.000450     -0.000894      0.001639
      2.12621      0.27111      3.36459         0.000734      0.000246      0.000226
      4.97063      1.88395      6.45359         0.001904     -0.000274     -0.000602
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26690467 eV

  ML energy  without entropy=     -320.26690467  ML energy(sigma->0) =     -320.26690467

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.86990881 E(eV): -.32026690E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1053  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02196   -14.87517   -12.39061     0.48956    -0.48087     0.37591
  in kB     -27.92234   -29.62135   -24.67378     0.97487    -0.95757     0.74856
  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.   -27.922     -29.621     -24.674       0.975      -0.958       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)
 -----------------------------------------------------------------------------------
      2.14922      0.27751      6.56885         0.002322     -0.000544      0.001500
     -4.29467      2.32873      9.16952        -0.002550     -0.009044     -0.012655
      1.18181     -1.81939      4.83722        -0.027403      0.015098     -0.001076
      0.16877     -1.60382      5.20117        -0.006123      0.008399     -0.000966
      1.14844     -2.22142      3.82023        -0.007668      0.003538     -0.000223
      1.69345     -2.51518      5.51059        -0.010273      0.001690      0.000214
     -5.04579     -1.76146      9.70663        -0.001796      0.001057      0.000515
     -4.19236     -3.37045      7.79273         0.001016      0.001134      0.001339
     -3.33158     -0.85106      7.88801        -0.000112      0.001552      0.002721
     -1.68663      0.08216      9.79025         0.002365      0.001334      0.000728
     -1.71737      1.33355      2.42566         0.000891      0.000706      0.000334
     -1.66289      1.09358      7.34365         0.001751     -0.001393     -0.000868
     -1.06945      1.91261      4.89283         0.006298     -0.004834     -0.000612
     -0.79470      3.53312      6.95991        -0.000126     -0.001222     -0.002012
     -0.74125     -1.37845      7.75930        -0.000573     -0.001265      0.002011
     -0.51822     -1.05926     11.93856         0.001058     -0.000092      0.000483
     -4.62778      1.49276      9.87842         0.014282     -0.003693      0.001600
      0.78756     -3.48823      7.71542        -0.001562     -0.000926      0.000335
      0.86983      5.53405      6.62140         0.002030     -0.002530     -0.002924
      0.78655      1.11022      3.13597         0.002572      0.001605     -0.007613
      0.85416     -1.86052      9.84183         0.001391     -0.000737      0.000421
      0.90286      1.47035      6.62021         0.003088      0.001472      0.004705
      1.54336     -4.91784      9.80669         0.002252      0.001206      0.000183
      1.91739     -1.08967      7.57435        -0.000288     -0.001307     -0.000726
      1.96368     -0.55454      4.84839        -0.007332      0.002255      0.000284
     -2.11466      1.02289     12.22180        -0.001452     -0.001578      0.000593
     -5.83394     -1.31942      7.21983         0.000923      0.000123     -0.000239
     -1.69399      6.01077      7.14856         0.002990     -0.001733      0.002791
      3.40416      1.22556      3.50290         0.001080     -0.001834      0.005358
      3.72850      0.90248      6.57274         0.002317     -0.002228     -0.001488
      4.57391      3.38634      6.99553         0.000249     -0.000462      0.000312
     -4.59655     -1.82907      8.14521         0.000224      0.001572      0.002033
     -1.84872     -0.27046      8.20170         0.001317      0.000402      0.002296
     -1.85018     -0.32820     11.35943         0.001541     -0.001141      0.000099
     -0.65101      5.03378      6.36398         0.001843     -0.001579     -0.000339
     -0.60839      1.97884      6.46295         0.004545     -0.002292      0.000574
     -0.56529      1.98311      3.35191         0.004487      0.000144     -0.002544
      0.73271     -1.93576      8.23128        -0.000008     -0.001324      0.000939
      0.76317     -1.94080     11.44885         0.001338     -0.000606      0.000672
      0.92188     -4.98844      8.31416         0.000463     -0.000896      0.001636
      2.12622      0.27111      3.36459         0.000741      0.000257      0.000203
      4.97065      1.88394      6.45358         0.001895     -0.000284     -0.000591
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26696481 eV

  ML energy  without entropy=     -320.26696481  ML energy(sigma->0) =     -320.26696481

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.87155137 E(eV): -.32026696E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1054  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02197   -14.87539   -12.38963     0.48800    -0.48047     0.37579
  in kB     -27.92235   -29.62180   -24.67182     0.97177    -0.95677     0.74832
  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.   -27.922     -29.622     -24.672       0.972      -0.957       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)
 -----------------------------------------------------------------------------------
      2.14924      0.27750      6.56887         0.002317     -0.000550      0.001511
     -4.29474      2.32854      9.16925        -0.002477     -0.008993     -0.012593
      1.18124     -1.81908      4.83720        -0.027373      0.015114     -0.001086
      0.16826     -1.60312      5.20110        -0.006113      0.008401     -0.000973
      1.14779     -2.22113      3.82021        -0.007656      0.003540     -0.000229
      1.69260     -2.51504      5.51061        -0.010267      0.001696      0.000214
     -5.04582     -1.76144      9.70664        -0.001794      0.001042      0.000515
     -4.19235     -3.37043      7.79275         0.001010      0.001126      0.001333
     -3.33158     -0.85104      7.88805        -0.000115      0.001540      0.002720
     -1.68660      0.08218      9.79026         0.002355      0.001339      0.000726
     -1.71735      1.33356      2.42566         0.000882      0.000700      0.000346
     -1.66286      1.09356      7.34364         0.001730     -0.001393     -0.000873
     -1.06935      1.91253      4.89282         0.006316     -0.004838     -0.000605
     -0.79470      3.53311      6.95987        -0.000119     -0.001223     -0.002003
     -0.74126     -1.37847      7.75933        -0.000571     -0.001259      0.002015
     -0.51820     -1.05926     11.93857         0.001054     -0.000098      0.000473
     -4.62755      1.49270      9.87845         0.014204     -0.003657      0.001544
      0.78753     -3.48824      7.71542        -0.001562     -0.000928      0.000334
      0.86986      5.53401      6.62136         0.002023     -0.002516     -0.002917
      0.78659      1.11025      3.13585         0.002571      0.001602     -0.007621
      0.85418     -1.86054      9.84184         0.001396     -0.000743      0.000418
      0.90291      1.47038      6.62028         0.003077      0.001455      0.004739
      1.54340     -4.91782      9.80669         0.002244      0.001195      0.000187
      1.91739     -1.08969      7.57434        -0.000282     -0.001321     -0.000733
      1.96357     -0.55451      4.84840        -0.007312      0.002275      0.000279
     -2.11468      1.02286     12.22181        -0.001432     -0.001574      0.000598
     -5.83392     -1.31941      7.21982         0.000916      0.000114     -0.000235
     -1.69394      6.01074      7.14860         0.002982     -0.001733      0.002781
      3.40418      1.22553      3.50299         0.001085     -0.001829      0.005327
      3.72853      0.90244      6.57272         0.002312     -0.002231     -0.001478
      4.57391      3.38633      6.99553         0.000241     -0.000467      0.000311
     -4.59655     -1.82905      8.14522         0.000217      0.001557      0.002031
     -1.84871     -0.27046      8.20172         0.001304      0.000402      0.002294
     -1.85016     -0.32821     11.35943         0.001539     -0.001134      0.000097
     -0.65099      5.03376      6.36398         0.001841     -0.001581     -0.000337
     -0.60835      1.97882      6.46295         0.004537     -0.002294      0.000599
     -0.56525      1.98311      3.35189         0.004486      0.000135     -0.002540
      0.73271     -1.93577      8.23129        -0.000007     -0.001329      0.000934
      0.76318     -1.94081     11.44885         0.001333     -0.000618      0.000666
      0.92188     -4.98845      8.31418         0.000475     -0.000897      0.001632
      2.12622      0.27111      3.36460         0.000749      0.000269      0.000180
      4.97066      1.88394      6.45358         0.001887     -0.000295     -0.000580
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26702482 eV

  ML energy  without entropy=     -320.26702482  ML energy(sigma->0) =     -320.26702482

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.87319381 E(eV): -.32026702E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1055  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02197   -14.87560   -12.38865     0.48646    -0.48006     0.37566
  in kB     -27.92234   -29.62221   -24.66987     0.96870    -0.95597     0.74806
  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.   -27.922     -29.622     -24.670       0.969      -0.956       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)
 -----------------------------------------------------------------------------------
      2.14926      0.27750      6.56888         0.002313     -0.000556      0.001523
     -4.29480      2.32835      9.16899        -0.002405     -0.008942     -0.012533
      1.18066     -1.81877      4.83718        -0.027345      0.015131     -0.001095
      0.16774     -1.60243      5.20102        -0.006103      0.008403     -0.000981
      1.14715     -2.22084      3.82019        -0.007643      0.003543     -0.000235
      1.69174     -2.51490      5.51062        -0.010261      0.001702      0.000214
     -5.04585     -1.76142      9.70664        -0.001792      0.001028      0.000516
     -4.19233     -3.37041      7.79277         0.001004      0.001119      0.001327
     -3.33158     -0.85101      7.88809        -0.000118      0.001529      0.002719
     -1.68656      0.08220      9.79027         0.002345      0.001343      0.000724
     -1.71734      1.33357      2.42566         0.000874      0.000695      0.000357
     -1.66283      1.09354      7.34363         0.001709     -0.001393     -0.000879
     -1.06926      1.91246      4.89281         0.006334     -0.004841     -0.000598
     -0.79470      3.53309      6.95984        -0.000111     -0.001223     -0.001994
     -0.74127     -1.37849      7.75936        -0.000570     -0.001252      0.002020
     -0.51818     -1.05926     11.93857         0.001050     -0.000105      0.000464
     -4.62733      1.49264      9.87848         0.014127     -0.003622      0.001489
      0.78751     -3.48826      7.71543        -0.001562     -0.000931      0.000332
      0.86990      5.53397      6.62131         0.002015     -0.002502     -0.002911
      0.78663      1.11027      3.13573         0.002570      0.001598     -0.007630
      0.85420     -1.86055      9.84185         0.001401     -0.000750      0.000415
      0.90296      1.47040      6.62035         0.003066      0.001439      0.004774
      1.54343     -4.91780      9.80670         0.002236      0.001184      0.000191
      1.91738     -1.08971      7.57433        -0.000276     -0.001334     -0.000739
      1.96345     -0.55447      4.84840        -0.007293      0.002294      0.000274
     -2.11470      1.02284     12.22181        -0.001413     -0.001571      0.000603
     -5.83391     -1.31941      7.21982         0.000909      0.000105     -0.000231
     -1.69389      6.01072      7.14864         0.002973     -0.001732      0.002771
      3.40419      1.22550      3.50307         0.001090     -0.001825      0.005296
      3.72857      0.90241      6.57270         0.002307     -0.002234     -0.001468
      4.57391      3.38633      6.99554         0.000233     -0.000472      0.000310
     -4.59655     -1.82904      8.14524         0.000210      0.001541      0.002029
     -1.84870     -0.27045      8.20174         0.001291      0.000402      0.002292
     -1.85015     -0.32822     11.35943         0.001538     -0.001127      0.000095
     -0.65097      5.03375      6.36398         0.001838     -0.001583     -0.000335
     -0.60831      1.97880      6.46296         0.004529     -0.002297      0.000623
     -0.56521      1.98311      3.35186         0.004484      0.000125     -0.002537
      0.73271     -1.93578      8.23130        -0.000005     -0.001333      0.000930
      0.76319     -1.94081     11.44886         0.001328     -0.000631      0.000661
      0.92189     -4.98846      8.31419         0.000488     -0.000899      0.001629
      2.12623      0.27111      3.36460         0.000756      0.000280      0.000157
      4.97068      1.88394      6.45357         0.001878     -0.000305     -0.000570
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26708472 eV

  ML energy  without entropy=     -320.26708472  ML energy(sigma->0) =     -320.26708472

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.87483611 E(eV): -.32026708E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1056  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02195   -14.87579   -12.38767     0.48492    -0.47966     0.37552
  in kB     -27.92231   -29.62260   -24.66791     0.96564    -0.95517     0.74779
  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.   -27.922     -29.623     -24.668       0.966      -0.955       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)
 -----------------------------------------------------------------------------------
      2.14928      0.27749      6.56890         0.002309     -0.000562      0.001534
     -4.29485      2.32816      9.16872        -0.002334     -0.008892     -0.012473
      1.18009     -1.81845      4.83715        -0.027315      0.015147     -0.001106
      0.16723     -1.60173      5.20094        -0.006094      0.008405     -0.000988
      1.14651     -2.22054      3.82018        -0.007630      0.003546     -0.000239
      1.69088     -2.51477      5.51064        -0.010256      0.001708      0.000213
     -5.04588     -1.76141      9.70665        -0.001789      0.001013      0.000517
     -4.19232     -3.37039      7.79280         0.000998      0.001111      0.001321
     -3.33158     -0.85099      7.88814        -0.000121      0.001518      0.002718
     -1.68652      0.08222      9.79028         0.002335      0.001348      0.000723
     -1.71732      1.33358      2.42567         0.000866      0.000689      0.000368
     -1.66280      1.09352      7.34361         0.001688     -0.001392     -0.000884
     -1.06916      1.91238      4.89280         0.006352     -0.004843     -0.000591
     -0.79471      3.53307      6.95981        -0.000104     -0.001223     -0.001984
     -0.74128     -1.37851      7.75939        -0.000568     -0.001246      0.002024
     -0.51817     -1.05927     11.93858         0.001046     -0.000111      0.000455
     -4.62710      1.49258      9.87851         0.014051     -0.003587      0.001436
      0.78749     -3.48827      7.71543        -0.001562     -0.000933      0.000330
      0.86993      5.53393      6.62126         0.002008     -0.002488     -0.002905
      0.78667      1.11030      3.13561         0.002570      0.001595     -0.007638
      0.85422     -1.86056      9.84185         0.001405     -0.000757      0.000413
      0.90300      1.47042      6.62042         0.003054      0.001422      0.004808
      1.54347     -4.91778      9.80670         0.002228      0.001173      0.000196
      1.91738     -1.08973      7.57432        -0.000271     -0.001348     -0.000746
      1.96334     -0.55444      4.84841        -0.007273      0.002313      0.000269
     -2.11473      1.02281     12.22182        -0.001394     -0.001567      0.000608
     -5.83389     -1.31941      7.21981         0.000903      0.000097     -0.000227
     -1.69385      6.01069      7.14869         0.002965     -0.001732      0.002762
      3.40421      1.22547      3.50316         0.001095     -0.001821      0.005265
      3.72861      0.90238      6.57267         0.002303     -0.002238     -0.001458
      4.57392      3.38632      6.99554         0.000225     -0.000477      0.000309
     -4.59654     -1.82902      8.14526         0.000203      0.001526      0.002027
     -1.84868     -0.27045      8.20176         0.001277      0.000402      0.002289
     -1.85014     -0.32823     11.35943         0.001537     -0.001120      0.000093
     -0.65096      5.03374      6.36397         0.001836     -0.001586     -0.000332
     -0.60827      1.97878      6.46296         0.004522     -0.002301      0.000646
     -0.56517      1.98311      3.35184         0.004483      0.000116     -0.002533
      0.73271     -1.93580      8.23130        -0.000004     -0.001337      0.000925
      0.76321     -1.94082     11.44887         0.001323     -0.000643      0.000655
      0.92189     -4.98847      8.31421         0.000500     -0.000900      0.001626
      2.12624      0.27111      3.36460         0.000763      0.000291      0.000135
      4.97070      1.88394      6.45356         0.001870     -0.000316     -0.000559
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26714450 eV

  ML energy  without entropy=     -320.26714450  ML energy(sigma->0) =     -320.26714450

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.87647829 E(eV): -.32026714E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1057  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02192   -14.87597   -12.38668     0.48339    -0.47926     0.37538
  in kB     -27.92225   -29.62295   -24.66596     0.96260    -0.95437     0.74751
  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.   -27.922     -29.623     -24.666       0.963      -0.954       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)
 -----------------------------------------------------------------------------------
      2.14931      0.27749      6.56891         0.002304     -0.000568      0.001544
     -4.29491      2.32796      9.16845        -0.002265     -0.008843     -0.012414
      1.17952     -1.81814      4.83713        -0.027284      0.015162     -0.001119
      0.16672     -1.60103      5.20086        -0.006086      0.008407     -0.000995
      1.14587     -2.22025      3.82016        -0.007617      0.003550     -0.000241
      1.69003     -2.51463      5.51066        -0.010250      0.001714      0.000213
     -5.04591     -1.76139      9.70666        -0.001787      0.000999      0.000518
     -4.19230     -3.37037      7.79282         0.000992      0.001104      0.001315
     -3.33158     -0.85096      7.88818        -0.000123      0.001506      0.002717
     -1.68648      0.08224      9.79029         0.002325      0.001352      0.000721
     -1.71731      1.33359      2.42567         0.000858      0.000684      0.000379
     -1.66277      1.09350      7.34360         0.001667     -0.001392     -0.000888
     -1.06906      1.91231      4.89279         0.006369     -0.004846     -0.000584
     -0.79471      3.53305      6.95978        -0.000097     -0.001222     -0.001975
     -0.74129     -1.37853      7.75942        -0.000566     -0.001240      0.002029
     -0.51815     -1.05927     11.93859         0.001042     -0.000117      0.000446
     -4.62687      1.49252      9.87854         0.013975     -0.003553      0.001383
      0.78746     -3.48829      7.71544        -0.001562     -0.000936      0.000329
      0.86996      5.53389      6.62122         0.002000     -0.002474     -0.002899
      0.78671      1.11032      3.13549         0.002569      0.001592     -0.007646
      0.85424     -1.86057      9.84186         0.001410     -0.000763      0.000410
      0.90305      1.47045      6.62049         0.003042      0.001406      0.004841
      1.54351     -4.91776      9.80670         0.002220      0.001163      0.000200
      1.91737     -1.08975      7.57430        -0.000265     -0.001361     -0.000752
      1.96322     -0.55441      4.84841        -0.007254      0.002331      0.000265
     -2.11475      1.02279     12.22183        -0.001375     -0.001563      0.000613
     -5.83388     -1.31941      7.21981         0.000897      0.000089     -0.000224
     -1.69380      6.01066      7.14873         0.002958     -0.001731      0.002752
      3.40423      1.22544      3.50324         0.001100     -0.001816      0.005234
      3.72864      0.90234      6.57265         0.002298     -0.002241     -0.001449
      4.57392      3.38631      6.99555         0.000218     -0.000482      0.000308
     -4.59654     -1.82901      8.14528         0.000196      0.001510      0.002025
     -1.84867     -0.27045      8.20178         0.001264      0.000402      0.002287
     -1.85012     -0.32824     11.35943         0.001536     -0.001114      0.000091
     -0.65094      5.03372      6.36397         0.001834     -0.001588     -0.000330
     -0.60823      1.97876      6.46297         0.004516     -0.002305      0.000668
     -0.56513      1.98311      3.35182         0.004482      0.000106     -0.002529
      0.73271     -1.93581      8.23131        -0.000002     -0.001341      0.000921
      0.76322     -1.94082     11.44887         0.001318     -0.000655      0.000649
      0.92189     -4.98847      8.31422         0.000513     -0.000902      0.001623
      2.12624      0.27111      3.36460         0.000770      0.000303      0.000113
      4.97071      1.88394      6.45356         0.001862     -0.000326     -0.000549
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26720417 eV

  ML energy  without entropy=     -320.26720417  ML energy(sigma->0) =     -320.26720417

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.87812033 E(eV): -.32026720E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1058  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02188   -14.87613   -12.38571     0.48188    -0.47887     0.37523
  in kB     -27.92217   -29.62327   -24.66401     0.95957    -0.95358     0.74721
  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.   -27.922     -29.623     -24.664       0.959      -0.954       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)
 -----------------------------------------------------------------------------------
      2.14933      0.27748      6.56892         0.002300     -0.000574      0.001555
     -4.29497      2.32777      9.16819        -0.002197     -0.008795     -0.012356
      1.17895     -1.81783      4.83711        -0.027252      0.015177     -0.001133
      0.16621     -1.60033      5.20078        -0.006080      0.008410     -0.001001
      1.14523     -2.21996      3.82014        -0.007604      0.003555     -0.000242
      1.68917     -2.51449      5.51068        -0.010245      0.001721      0.000212
     -5.04593     -1.76137      9.70667        -0.001785      0.000985      0.000519
     -4.19228     -3.37035      7.79284         0.000986      0.001097      0.001309
     -3.33159     -0.85094      7.88822        -0.000126      0.001495      0.002716
     -1.68645      0.08226      9.79031         0.002315      0.001356      0.000720
     -1.71730      1.33361      2.42568         0.000850      0.000678      0.000390
     -1.66275      1.09347      7.34359         0.001646     -0.001392     -0.000893
     -1.06896      1.91223      4.89278         0.006387     -0.004849     -0.000577
     -0.79471      3.53303      6.95975        -0.000090     -0.001221     -0.001966
     -0.74130     -1.37855      7.75945        -0.000564     -0.001233      0.002033
     -0.51813     -1.05927     11.93860         0.001038     -0.000123      0.000437
     -4.62665      1.49246      9.87857         0.013901     -0.003519      0.001332
      0.78744     -3.48830      7.71544        -0.001562     -0.000938      0.000327
      0.86999      5.53385      6.62117         0.001993     -0.002461     -0.002893
      0.78675      1.11035      3.13537         0.002568      0.001589     -0.007654
      0.85426     -1.86058      9.84187         0.001415     -0.000769      0.000408
      0.90310      1.47047      6.62057         0.003030      0.001390      0.004875
      1.54354     -4.91774      9.80670         0.002213      0.001152      0.000205
      1.91737     -1.08977      7.57429        -0.000259     -0.001374     -0.000759
      1.96311     -0.55437      4.84841        -0.007235      0.002349      0.000260
     -2.11477      1.02276     12.22184        -0.001356     -0.001559      0.000618
     -5.83386     -1.31940      7.21981         0.000890      0.000081     -0.000220
     -1.69375      6.01063      7.14878         0.002950     -0.001731      0.002742
      3.40424      1.22541      3.50333         0.001105     -0.001812      0.005204
      3.72868      0.90231      6.57263         0.002294     -0.002244     -0.001440
      4.57393      3.38630      6.99555         0.000210     -0.000487      0.000307
     -4.59654     -1.82899      8.14530         0.000189      0.001495      0.002023
     -1.84866     -0.27044      8.20180         0.001251      0.000402      0.002284
     -1.85011     -0.32825     11.35943         0.001535     -0.001107      0.000089
     -0.65092      5.03371      6.36397         0.001832     -0.001590     -0.000328
     -0.60819      1.97874      6.46297         0.004511     -0.002309      0.000690
     -0.56509      1.98312      3.35179         0.004481      0.000097     -0.002526
      0.73271     -1.93582      8.23132        -0.000001     -0.001345      0.000916
      0.76323     -1.94083     11.44888         0.001313     -0.000667      0.000644
      0.92190     -4.98848      8.31424         0.000525     -0.000903      0.001620
      2.12625      0.27112      3.36461         0.000776      0.000314      0.000091
      4.97073      1.88393      6.45355         0.001854     -0.000336     -0.000538
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26726372 eV

  ML energy  without entropy=     -320.26726372  ML energy(sigma->0) =     -320.26726372

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.87976227 E(eV): -.32026726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1059  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02183   -14.87628   -12.38473     0.48037    -0.47847     0.37508
  in kB     -27.92206   -29.62356   -24.66206     0.95657    -0.95280     0.74691
  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.   -27.922     -29.623     -24.662       0.956      -0.953       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)
 -----------------------------------------------------------------------------------
      2.14935      0.27748      6.56894         0.002296     -0.000580      0.001565
     -4.29502      2.32759      9.16792        -0.002130     -0.008748     -0.012298
      1.17838     -1.81751      4.83709        -0.027219      0.015191     -0.001146
      0.16570     -1.59963      5.20070        -0.006074      0.008412     -0.001008
      1.14459     -2.21966      3.82012        -0.007591      0.003559     -0.000243
      1.68831     -2.51435      5.51070        -0.010240      0.001727      0.000211
     -5.04596     -1.76135      9.70668        -0.001783      0.000971      0.000519
     -4.19227     -3.37034      7.79286         0.000980      0.001089      0.001303
     -3.33159     -0.85091      7.88826        -0.000129      0.001484      0.002715
     -1.68641      0.08228      9.79032         0.002305      0.001361      0.000718
     -1.71728      1.33362      2.42568         0.000842      0.000673      0.000402
     -1.66272      1.09345      7.34357         0.001625     -0.001392     -0.000898
     -1.06887      1.91216      4.89277         0.006404     -0.004852     -0.000569
     -0.79471      3.53301      6.95971        -0.000083     -0.001220     -0.001957
     -0.74131     -1.37857      7.75949        -0.000562     -0.001227      0.002037
     -0.51812     -1.05927     11.93861         0.001034     -0.000129      0.000428
     -4.62642      1.49240      9.87859         0.013827     -0.003486      0.001281
      0.78741     -3.48832      7.71545        -0.001562     -0.000940      0.000326
      0.87002      5.53381      6.62113         0.001985     -0.002448     -0.002887
      0.78679      1.11037      3.13526         0.002567      0.001586     -0.007662
      0.85429     -1.86059      9.84187         0.001419     -0.000776      0.000405
      0.90315      1.47049      6.62064         0.003019      0.001374      0.004908
      1.54358     -4.91772      9.80671         0.002206      0.001142      0.000209
      1.91736     -1.08979      7.57428        -0.000253     -0.001387     -0.000765
      1.96299     -0.55434      4.84842        -0.007216      0.002367      0.000255
     -2.11480      1.02274     12.22185        -0.001338     -0.001555      0.000622
     -5.83385     -1.31940      7.21980         0.000884      0.000073     -0.000217
     -1.69370      6.01061      7.14882         0.002942     -0.001730      0.002732
      3.40426      1.22538      3.50341         0.001110     -0.001808      0.005174
      3.72872      0.90227      6.57260         0.002289     -0.002247     -0.001430
      4.57393      3.38630      6.99555         0.000203     -0.000492      0.000306
     -4.59654     -1.82898      8.14532         0.000182      0.001480      0.002021
     -1.84865     -0.27044      8.20182         0.001238      0.000401      0.002282
     -1.85010     -0.32826     11.35943         0.001534     -0.001100      0.000087
     -0.65091      5.03369      6.36396         0.001830     -0.001592     -0.000325
     -0.60815      1.97872      6.46298         0.004505     -0.002314      0.000711
     -0.56505      1.98312      3.35177         0.004479      0.000087     -0.002522
      0.73271     -1.93583      8.23133         0.000000     -0.001349      0.000912
      0.76324     -1.94083     11.44888         0.001308     -0.000679      0.000638
      0.92190     -4.98849      8.31425         0.000537     -0.000905      0.001617
      2.12626      0.27112      3.36461         0.000783      0.000325      0.000069
      4.97075      1.88393      6.45355         0.001846     -0.000347     -0.000528
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26732317 eV

  ML energy  without entropy=     -320.26732317  ML energy(sigma->0) =     -320.26732317

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.88140408 E(eV): -.32026732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1060  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02176   -14.87641   -12.38374     0.47887    -0.47808     0.37492
  in kB     -27.92194   -29.62382   -24.66010     0.95358    -0.95201     0.74659
  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.   -27.922     -29.624     -24.660       0.953      -0.952       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)
 -----------------------------------------------------------------------------------
      2.14937      0.27747      6.56895         0.002292     -0.000585      0.001575
     -4.29507      2.32740      9.16766        -0.002064     -0.008701     -0.012242
      1.17781     -1.81720      4.83707        -0.027188      0.015206     -0.001157
      0.16519     -1.59893      5.20062        -0.006067      0.008414     -0.001014
      1.14395     -2.21937      3.82010        -0.007578      0.003563     -0.000244
      1.68746     -2.51420      5.51072        -0.010235      0.001734      0.000209
     -5.04599     -1.76134      9.70668        -0.001781      0.000957      0.000520
     -4.19225     -3.37032      7.79288         0.000974      0.001082      0.001297
     -3.33159     -0.85089      7.88831        -0.000131      0.001473      0.002714
     -1.68637      0.08230      9.79033         0.002295      0.001365      0.000717
     -1.71727      1.33363      2.42569         0.000834      0.000667      0.000413
     -1.66269      1.09343      7.34356         0.001604     -0.001392     -0.000902
     -1.06877      1.91208      4.89277         0.006421     -0.004854     -0.000562
     -0.79471      3.53299      6.95968        -0.000076     -0.001219     -0.001948
     -0.74132     -1.37859      7.75952        -0.000560     -0.001221      0.002042
     -0.51810     -1.05927     11.93861         0.001030     -0.000135      0.000419
     -4.62620      1.49234      9.87862         0.013754     -0.003453      0.001232
      0.78739     -3.48833      7.71545        -0.001562     -0.000942      0.000325
      0.87005      5.53377      6.62108         0.001978     -0.002434     -0.002881
      0.78683      1.11040      3.13514         0.002566      0.001583     -0.007670
      0.85431     -1.86060      9.84188         0.001424     -0.000782      0.000403
      0.90320      1.47052      6.62071         0.003007      0.001359      0.004941
      1.54361     -4.91771      9.80671         0.002198      0.001132      0.000213
      1.91736     -1.08981      7.57427        -0.000248     -0.001400     -0.000771
      1.96288     -0.55430      4.84842        -0.007198      0.002384      0.000250
     -2.11482      1.02271     12.22186        -0.001319     -0.001551      0.000627
     -5.83383     -1.31940      7.21980         0.000878      0.000065     -0.000213
     -1.69366      6.01058      7.14886         0.002934     -0.001729      0.002722
      3.40428      1.22535      3.50349         0.001115     -0.001803      0.005144
      3.72875      0.90224      6.57258         0.002284     -0.002250     -0.001421
      4.57394      3.38629      6.99556         0.000196     -0.000497      0.000305
     -4.59653     -1.82897      8.14533         0.000175      0.001464      0.002019
     -1.84864     -0.27044      8.20184         0.001225      0.000402      0.002280
     -1.85008     -0.32827     11.35943         0.001533     -0.001094      0.000086
     -0.65089      5.03368      6.36396         0.001828     -0.001594     -0.000323
     -0.60811      1.97870      6.46298         0.004500     -0.002319      0.000732
     -0.56501      1.98312      3.35175         0.004478      0.000078     -0.002518
      0.73271     -1.93584      8.23134         0.000002     -0.001353      0.000907
      0.76325     -1.94084     11.44889         0.001303     -0.000691      0.000633
      0.92191     -4.98850      8.31427         0.000549     -0.000906      0.001614
      2.12626      0.27112      3.36461         0.000791      0.000336      0.000048
      4.97077      1.88393      6.45354         0.001839     -0.000357     -0.000517
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26738250 eV

  ML energy  without entropy=     -320.26738250  ML energy(sigma->0) =     -320.26738250

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.88304579 E(eV): -.32026738E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1061  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02169   -14.87652   -12.38276     0.47737    -0.47769     0.37476
  in kB     -27.92179   -29.62405   -24.65815     0.95061    -0.95123     0.74627
  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.   -27.922     -29.624     -24.658       0.951      -0.951       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)
 -----------------------------------------------------------------------------------
      2.14939      0.27747      6.56896         0.002287     -0.000590      0.001585
     -4.29512      2.32721      9.16740        -0.001999     -0.008656     -0.012187
      1.17724     -1.81688      4.83704        -0.027158      0.015222     -0.001167
      0.16468     -1.59823      5.20054        -0.006060      0.008416     -0.001022
      1.14331     -2.21907      3.82008        -0.007565      0.003566     -0.000247
      1.68660     -2.51406      5.51073        -0.010230      0.001740      0.000209
     -5.04602     -1.76132      9.70669        -0.001779      0.000943      0.000521
     -4.19224     -3.37030      7.79290         0.000968      0.001074      0.001291
     -3.33159     -0.85087      7.88835        -0.000134      0.001462      0.002713
     -1.68633      0.08232      9.79034         0.002285      0.001370      0.000715
     -1.71725      1.33364      2.42569         0.000827      0.000662      0.000424
     -1.66267      1.09341      7.34354         0.001584     -0.001391     -0.000907
     -1.06867      1.91201      4.89276         0.006438     -0.004857     -0.000555
     -0.79472      3.53297      6.95965        -0.000070     -0.001218     -0.001939
     -0.74133     -1.37861      7.75955        -0.000558     -0.001215      0.002046
     -0.51808     -1.05927     11.93862         0.001026     -0.000141      0.000410
     -4.62598      1.49229      9.87864         0.013681     -0.003421      0.001183
      0.78736     -3.48835      7.71546        -0.001561     -0.000944      0.000323
      0.87009      5.53374      6.62104         0.001971     -0.002421     -0.002875
      0.78687      1.11042      3.13502         0.002565      0.001581     -0.007678
      0.85433     -1.86062      9.84189         0.001429     -0.000788      0.000400
      0.90325      1.47054      6.62079         0.002995      0.001343      0.004974
      1.54365     -4.91769      9.80671         0.002191      0.001121      0.000217
      1.91736     -1.08983      7.57426        -0.000242     -0.001413     -0.000777
      1.96276     -0.55426      4.84843        -0.007179      0.002401      0.000245
     -2.11484      1.02269     12.22187        -0.001301     -0.001547      0.000632
     -5.83382     -1.31940      7.21979         0.000872      0.000057     -0.000209
     -1.69361      6.01055      7.14891         0.002927     -0.001728      0.002713
      3.40430      1.22533      3.50358         0.001120     -0.001799      0.005115
      3.72879      0.90220      6.57256         0.002280     -0.002253     -0.001412
      4.57394      3.38628      6.99556         0.000189     -0.000502      0.000304
     -4.59653     -1.82895      8.14535         0.000168      0.001450      0.002017
     -1.84862     -0.27043      8.20186         0.001213      0.000402      0.002277
     -1.85007     -0.32828     11.35944         0.001531     -0.001088      0.000084
     -0.65087      5.03367      6.36396         0.001826     -0.001596     -0.000321
     -0.60806      1.97868      6.46299         0.004495     -0.002324      0.000752
     -0.56497      1.98312      3.35173         0.004477      0.000068     -0.002514
      0.73271     -1.93586      8.23135         0.000003     -0.001357      0.000903
      0.76327     -1.94084     11.44890         0.001298     -0.000702      0.000627
      0.92191     -4.98851      8.31428         0.000562     -0.000907      0.001611
      2.12627      0.27112      3.36461         0.000798      0.000347      0.000027
      4.97078      1.88393      6.45354         0.001831     -0.000367     -0.000507
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26744174 eV

  ML energy  without entropy=     -320.26744174  ML energy(sigma->0) =     -320.26744174

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.88468738 E(eV): -.32026744E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1062  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02161   -14.87664   -12.38178     0.47590    -0.47729     0.37459
  in kB     -27.92163   -29.62428   -24.65619     0.94767    -0.95044     0.74592
  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.   -27.921     -29.624     -24.656       0.948      -0.950       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)
 -----------------------------------------------------------------------------------
      2.14941      0.27746      6.56898         0.002283     -0.000596      0.001594
     -4.29517      2.32702      9.16714        -0.001935     -0.008611     -0.012132
      1.17667     -1.81657      4.83702        -0.027130      0.015238     -0.001175
      0.16417     -1.59753      5.20046        -0.006052      0.008418     -0.001029
      1.14267     -2.21877      3.82006        -0.007551      0.003567     -0.000250
      1.68574     -2.51392      5.51075        -0.010225      0.001746      0.000208
     -5.04605     -1.76131      9.70670        -0.001776      0.000929      0.000521
     -4.19222     -3.37028      7.79292         0.000963      0.001067      0.001286
     -3.33159     -0.85084      7.88839        -0.000136      0.001451      0.002712
     -1.68630      0.08234      9.79035         0.002276      0.001374      0.000713
     -1.71724      1.33365      2.42570         0.000819      0.000656      0.000435
     -1.66264      1.09339      7.34353         0.001564     -0.001391     -0.000911
     -1.06857      1.91193      4.89275         0.006455     -0.004859     -0.000548
     -0.79472      3.53295      6.95962        -0.000063     -0.001218     -0.001930
     -0.74133     -1.37863      7.75958        -0.000556     -0.001209      0.002050
     -0.51807     -1.05927     11.93863         0.001022     -0.000147      0.000402
     -4.62576      1.49223      9.87866         0.013610     -0.003389      0.001135
      0.78734     -3.48836      7.71546        -0.001561     -0.000946      0.000322
      0.87012      5.53370      6.62099         0.001964     -0.002408     -0.002869
      0.78691      1.11045      3.13490         0.002564      0.001578     -0.007685
      0.85435     -1.86063      9.84189         0.001433     -0.000794      0.000397
      0.90329      1.47056      6.62086         0.002984      0.001328      0.005007
      1.54368     -4.91767      9.80672         0.002184      0.001111      0.000222
      1.91735     -1.08985      7.57425        -0.000237     -0.001425     -0.000784
      1.96265     -0.55423      4.84843        -0.007161      0.002418      0.000240
     -2.11486      1.02266     12.22188        -0.001283     -0.001544      0.000636
     -5.83381     -1.31940      7.21979         0.000866      0.000049     -0.000206
     -1.69356      6.01053      7.14895         0.002919     -0.001727      0.002703
      3.40431      1.22530      3.50366         0.001124     -0.001795      0.005086
      3.72882      0.90217      6.57253         0.002275     -0.002256     -0.001404
      4.57394      3.38628      6.99557         0.000182     -0.000506      0.000303
     -4.59653     -1.82894      8.14537         0.000161      0.001435      0.002015
     -1.84861     -0.27043      8.20188         0.001200      0.000402      0.002275
     -1.85006     -0.32829     11.35944         0.001530     -0.001081      0.000082
     -0.65086      5.03365      6.36396         0.001824     -0.001598     -0.000319
     -0.60802      1.97866      6.46299         0.004490     -0.002329      0.000772
     -0.56493      1.98312      3.35170         0.004476      0.000059     -0.002511
      0.73271     -1.93587      8.23135         0.000004     -0.001360      0.000898
      0.76328     -1.94085     11.44890         0.001292     -0.000711      0.000621
      0.92192     -4.98851      8.31430         0.000574     -0.000909      0.001608
      2.12628      0.27113      3.36461         0.000805      0.000357      0.000006
      4.97080      1.88392      6.45353         0.001823     -0.000377     -0.000497
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26750086 eV

  ML energy  without entropy=     -320.26750086  ML energy(sigma->0) =     -320.26750086

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.88632885 E(eV): -.32026750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1063  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02151   -14.87673   -12.38080     0.47443    -0.47690     0.37441
  in kB     -27.92143   -29.62446   -24.65423     0.94474    -0.94967     0.74558
  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.   -27.921     -29.624     -24.654       0.945      -0.950       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)
 -----------------------------------------------------------------------------------
      2.14943      0.27746      6.56899         0.002279     -0.000601      0.001603
     -4.29522      2.32684      9.16688        -0.001873     -0.008567     -0.012078
      1.17610     -1.81625      4.83700        -0.027102      0.015255     -0.001183
      0.16366     -1.59682      5.20037        -0.006043      0.008420     -0.001037
      1.14204     -2.21848      3.82004        -0.007538      0.003569     -0.000253
      1.68488     -2.51378      5.51077        -0.010219      0.001752      0.000207
     -5.04607     -1.76129      9.70671        -0.001774      0.000916      0.000522
     -4.19221     -3.37027      7.79294         0.000957      0.001060      0.001280
     -3.33159     -0.85082      7.88843        -0.000139      0.001440      0.002711
     -1.68626      0.08236      9.79036         0.002266      0.001378      0.000712
     -1.71723      1.33366      2.42571         0.000812      0.000651      0.000446
     -1.66261      1.09337      7.34352         0.001544     -0.001390     -0.000915
     -1.06847      1.91185      4.89274         0.006471     -0.004862     -0.000541
     -0.79472      3.53293      6.95959        -0.000056     -0.001217     -0.001921
     -0.74134     -1.37865      7.75961        -0.000554     -0.001202      0.002055
     -0.51805     -1.05928     11.93864         0.001018     -0.000153      0.000393
     -4.62554      1.49217      9.87868         0.013539     -0.003358      0.001089
      0.78731     -3.48838      7.71547        -0.001560     -0.000948      0.000320
      0.87015      5.53366      6.62094         0.001958     -0.002395     -0.002864
      0.78695      1.11047      3.13478         0.002562      0.001576     -0.007692
      0.85437     -1.86064      9.84190         0.001438     -0.000800      0.000395
      0.90334      1.47058      6.62094         0.002973      0.001312      0.005039
      1.54372     -4.91765      9.80672         0.002177      0.001101      0.000226
      1.91735     -1.08987      7.57424        -0.000232     -0.001437     -0.000790
      1.96254     -0.55419      4.84844        -0.007143      0.002435      0.000235
     -2.11489      1.02264     12.22189        -0.001265     -0.001540      0.000641
     -5.83379     -1.31940      7.21979         0.000860      0.000042     -0.000203
     -1.69352      6.01050      7.14899         0.002911     -0.001726      0.002694
      3.40433      1.22527      3.50374         0.001129     -0.001790      0.005057
      3.72886      0.90213      6.57251         0.002270     -0.002259     -0.001395
      4.57395      3.38627      6.99557         0.000175     -0.000511      0.000302
     -4.59653     -1.82893      8.14539         0.000154      0.001420      0.002013
     -1.84860     -0.27042      8.20190         0.001187      0.000402      0.002273
     -1.85004     -0.32830     11.35944         0.001529     -0.001075      0.000080
     -0.65084      5.03364      6.36395         0.001822     -0.001600     -0.000317
     -0.60798      1.97863      6.46300         0.004485     -0.002334      0.000792
     -0.56489      1.98312      3.35168         0.004475      0.000050     -0.002507
      0.73271     -1.93588      8.23136         0.000005     -0.001364      0.000893
      0.76329     -1.94085     11.44891         0.001288     -0.000723      0.000615
      0.92192     -4.98852      8.31431         0.000586     -0.000910      0.001605
      2.12628      0.27113      3.36461         0.000812      0.000368     -0.000015
      4.97082      1.88392      6.45353         0.001816     -0.000387     -0.000487
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26755989 eV

  ML energy  without entropy=     -320.26755989  ML energy(sigma->0) =     -320.26755989

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.88797021 E(eV): -.32026756E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1064  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02140   -14.87681   -12.37981     0.47296    -0.47652     0.37424
  in kB     -27.92122   -29.62461   -24.65227     0.94182    -0.94890     0.74523
  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.   -27.921     -29.625     -24.652       0.942      -0.949       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)
 -----------------------------------------------------------------------------------
      2.14946      0.27745      6.56901         0.002274     -0.000606      0.001613
     -4.29527      2.32665      9.16662        -0.001811     -0.008523     -0.012025
      1.17553     -1.81593      4.83697        -0.027073      0.015270     -0.001192
      0.16315     -1.59612      5.20029        -0.006036      0.008422     -0.001044
      1.14140     -2.21818      3.82002        -0.007526      0.003573     -0.000256
      1.68403     -2.51363      5.51079        -0.010214      0.001758      0.000207
     -5.04610     -1.76127      9.70672        -0.001772      0.000902      0.000522
     -4.19219     -3.37025      7.79296         0.000951      0.001052      0.001274
     -3.33160     -0.85079      7.88848        -0.000141      0.001429      0.002710
     -1.68623      0.08239      9.79037         0.002256      0.001383      0.000710
     -1.71721      1.33367      2.42571         0.000804      0.000646      0.000457
     -1.66259      1.09334      7.34350         0.001524     -0.001389     -0.000920
     -1.06837      1.91178      4.89273         0.006488     -0.004864     -0.000535
     -0.79472      3.53292      6.95956        -0.000050     -0.001217     -0.001912
     -0.74135     -1.37867      7.75964        -0.000552     -0.001196      0.002059
     -0.51803     -1.05928     11.93864         0.001014     -0.000159      0.000385
     -4.62532      1.49212      9.87871         0.013469     -0.003327      0.001043
      0.78729     -3.48839      7.71547        -0.001560     -0.000950      0.000319
      0.87018      5.53362      6.62090         0.001951     -0.002382     -0.002858
      0.78699      1.11050      3.13466         0.002561      0.001574     -0.007699
      0.85440     -1.86065      9.84191         0.001443     -0.000806      0.000392
      0.90339      1.47061      6.62102         0.002963      0.001297      0.005071
      1.54375     -4.91763      9.80672         0.002171      0.001091      0.000229
      1.91734     -1.08990      7.57422        -0.000226     -0.001449     -0.000796
      1.96242     -0.55415      4.84844        -0.007125      0.002452      0.000230
     -2.11491      1.02261     12.22190        -0.001247     -0.001536      0.000645
     -5.83378     -1.31939      7.21978         0.000854      0.000034     -0.000199
     -1.69347      6.01047      7.14904         0.002904     -0.001724      0.002684
      3.40435      1.22524      3.50382         0.001134     -0.001786      0.005029
      3.72890      0.90210      6.57249         0.002265     -0.002261     -0.001387
      4.57395      3.38626      6.99558         0.000169     -0.000516      0.000301
     -4.59653     -1.82891      8.14541         0.000147      0.001406      0.002011
     -1.84859     -0.27042      8.20192         0.001175      0.000402      0.002271
     -1.85003     -0.32831     11.35944         0.001528     -0.001069      0.000078
     -0.65083      5.03362      6.36395         0.001820     -0.001602     -0.000315
     -0.60794      1.97861      6.46301         0.004479     -0.002338      0.000812
     -0.56485      1.98312      3.35166         0.004474      0.000041     -0.002503
      0.73271     -1.93589      8.23137         0.000006     -0.001368      0.000889
      0.76330     -1.94086     11.44891         0.001283     -0.000734      0.000610
      0.92192     -4.98853      8.31433         0.000598     -0.000911      0.001602
      2.12629      0.27113      3.36461         0.000819      0.000378     -0.000036
      4.97083      1.88392      6.45352         0.001809     -0.000397     -0.000477
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26761881 eV

  ML energy  without entropy=     -320.26761881  ML energy(sigma->0) =     -320.26761881

      MLFF:  cpu time      0.0097: real time      0.0155
     LOOP+:  cpu time      0.0097: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.88961145 E(eV): -.32026762E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1065  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02128   -14.87687   -12.37883     0.47150    -0.47613     0.37405
  in kB     -27.92098   -29.62473   -24.65031     0.93892    -0.94813     0.74486
  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.   -27.921     -29.625     -24.650       0.939      -0.948       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)
 -----------------------------------------------------------------------------------
      2.14948      0.27745      6.56902         0.002270     -0.000611      0.001622
     -4.29531      2.32647      9.16636        -0.001751     -0.008481     -0.011973
      1.17496     -1.81561      4.83695        -0.027044      0.015285     -0.001202
      0.16264     -1.59541      5.20020        -0.006029      0.008425     -0.001051
      1.14076     -2.21788      3.82000        -0.007513      0.003576     -0.000257
      1.68317     -2.51349      5.51080        -0.010209      0.001764      0.000207
     -5.04613     -1.76126      9.70673        -0.001770      0.000889      0.000522
     -4.19217     -3.37023      7.79298         0.000945      0.001045      0.001269
     -3.33160     -0.85077      7.88852        -0.000144      0.001419      0.002709
     -1.68619      0.08241      9.79039         0.002247      0.001387      0.000709
     -1.71720      1.33368      2.42572         0.000797      0.000640      0.000468
     -1.66256      1.09332      7.34349         0.001505     -0.001389     -0.000924
     -1.06827      1.91170      4.89272         0.006504     -0.004867     -0.000528
     -0.79472      3.53290      6.95953        -0.000044     -0.001217     -0.001904
     -0.74136     -1.37869      7.75968        -0.000550     -0.001190      0.002063
     -0.51802     -1.05928     11.93865         0.001011     -0.000165      0.000376
     -4.62510      1.49206      9.87873         0.013399     -0.003296      0.000998
      0.78727     -3.48840      7.71548        -0.001559     -0.000951      0.000318
      0.87021      5.53358      6.62085         0.001944     -0.002369     -0.002852
      0.78703      1.11052      3.13454         0.002560      0.001571     -0.007706
      0.85442     -1.86066      9.84191         0.001447     -0.000812      0.000390
      0.90344      1.47063      6.62109         0.002953      0.001282      0.005103
      1.54379     -4.91761      9.80673         0.002164      0.001081      0.000233
      1.91734     -1.08992      7.57421        -0.000221     -0.001461     -0.000802
      1.96231     -0.55412      4.84844        -0.007107      0.002468      0.000226
     -2.11493      1.02259     12.22191        -0.001229     -0.001532      0.000650
     -5.83376     -1.31939      7.21978         0.000849      0.000027     -0.000196
     -1.69343      6.01045      7.14908         0.002897     -0.001722      0.002675
      3.40436      1.22521      3.50391         0.001139     -0.001781      0.005000
      3.72893      0.90206      6.57247         0.002261     -0.002264     -0.001378
      4.57395      3.38625      6.99558         0.000162     -0.000520      0.000300
     -4.59653     -1.82890      8.14542         0.000140      0.001391      0.002009
     -1.84858     -0.27042      8.20194         0.001162      0.000403      0.002268
     -1.85001     -0.32832     11.35944         0.001527     -0.001062      0.000077
     -0.65081      5.03361      6.36395         0.001817     -0.001604     -0.000313
     -0.60790      1.97859      6.46301         0.004474     -0.002343      0.000831
     -0.56481      1.98312      3.35164         0.004473      0.000031     -0.002499
      0.73271     -1.93590      8.23138         0.000008     -0.001371      0.000884
      0.76331     -1.94087     11.44892         0.001279     -0.000745      0.000605
      0.92193     -4.98854      8.31434         0.000610     -0.000912      0.001599
      2.12630      0.27113      3.36461         0.000826      0.000389     -0.000057
      4.97085      1.88391      6.45352         0.001801     -0.000406     -0.000467
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26767763 eV

  ML energy  without entropy=     -320.26767763  ML energy(sigma->0) =     -320.26767763

      MLFF:  cpu time      0.0107: real time      0.0120
     LOOP+:  cpu time      0.0107: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.89125258 E(eV): -.32026768E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1066  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02115   -14.87692   -12.37784     0.47005    -0.47575     0.37386
  in kB     -27.92072   -29.62484   -24.64835     0.93603    -0.94737     0.74449
  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.   -27.921     -29.625     -24.648       0.936      -0.947       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)
 -----------------------------------------------------------------------------------
      2.14950      0.27744      6.56904         0.002266     -0.000616      0.001630
     -4.29536      2.32629      9.16610        -0.001691     -0.008439     -0.011922
      1.17439     -1.81530      4.83692        -0.027014      0.015299     -0.001213
      0.16213     -1.59471      5.20012        -0.006023      0.008427     -0.001058
      1.14013     -2.21758      3.81998        -0.007500      0.003580     -0.000259
      1.68231     -2.51334      5.51082        -0.010204      0.001770      0.000207
     -5.04616     -1.76124      9.70673        -0.001768      0.000876      0.000523
     -4.19216     -3.37022      7.79300         0.000939      0.001038      0.001263
     -3.33160     -0.85075      7.88856        -0.000146      0.001408      0.002708
     -1.68615      0.08243      9.79040         0.002237      0.001391      0.000708
     -1.71719      1.33369      2.42572         0.000789      0.000635      0.000478
     -1.66254      1.09330      7.34347         0.001485     -0.001388     -0.000928
     -1.06817      1.91163      4.89271         0.006520     -0.004869     -0.000522
     -0.79472      3.53288      6.95950        -0.000037     -0.001217     -0.001895
     -0.74137     -1.37871      7.75971        -0.000548     -0.001184      0.002067
     -0.51800     -1.05928     11.93866         0.001007     -0.000170      0.000368
     -4.62489      1.49201      9.87875         0.013331     -0.003266      0.000954
      0.78724     -3.48842      7.71548        -0.001558     -0.000953      0.000317
      0.87024      5.53354      6.62081         0.001938     -0.002357     -0.002847
      0.78707      1.11055      3.13442         0.002559      0.001569     -0.007713
      0.85444     -1.86068      9.84192         0.001452     -0.000818      0.000387
      0.90348      1.47065      6.62117         0.002943      0.001266      0.005134
      1.54382     -4.91760      9.80673         0.002158      0.001072      0.000237
      1.91734     -1.08994      7.57420        -0.000216     -0.001472     -0.000808
      1.96220     -0.55408      4.84845        -0.007090      0.002485      0.000221
     -2.11495      1.02257     12.22192        -0.001212     -0.001529      0.000654
     -5.83375     -1.31939      7.21978         0.000843      0.000019     -0.000192
     -1.69338      6.01042      7.14912         0.002889     -0.001721      0.002665
      3.40438      1.22518      3.50399         0.001143     -0.001777      0.004973
      3.72897      0.90203      6.57244         0.002256     -0.002267     -0.001370
      4.57396      3.38624      6.99559         0.000156     -0.000524      0.000299
     -4.59652     -1.82889      8.14544         0.000133      0.001377      0.002007
     -1.84857     -0.27041      8.20196         0.001150      0.000403      0.002266
     -1.85000     -0.32833     11.35944         0.001526     -0.001056      0.000075
     -0.65079      5.03359      6.36394         0.001815     -0.001606     -0.000311
     -0.60786      1.97857      6.46302         0.004468     -0.002347      0.000851
     -0.56477      1.98312      3.35161         0.004472      0.000022     -0.002495
      0.73271     -1.93592      8.23139         0.000009     -0.001375      0.000880
      0.76332     -1.94087     11.44892         0.001275     -0.000757      0.000599
      0.92193     -4.98855      8.31435         0.000622     -0.000912      0.001596
      2.12630      0.27114      3.36461         0.000833      0.000399     -0.000077
      4.97087      1.88391      6.45351         0.001794     -0.000416     -0.000457
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26773636 eV

  ML energy  without entropy=     -320.26773636  ML energy(sigma->0) =     -320.26773636

      MLFF:  cpu time      0.0105: real time      0.0121
     LOOP+:  cpu time      0.0105: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.89289360 E(eV): -.32026774E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1067  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02101   -14.87696   -12.37686     0.46861    -0.47537     0.37367
  in kB     -27.92044   -29.62491   -24.64639     0.93316    -0.94661     0.74410
  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.   -27.920     -29.625     -24.646       0.933      -0.947       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)
 -----------------------------------------------------------------------------------
      2.14952      0.27744      6.56905         0.002262     -0.000621      0.001639
     -4.29540      2.32611      9.16585        -0.001633     -0.008398     -0.011871
      1.17382     -1.81498      4.83690        -0.026984      0.015312     -0.001223
      0.16163     -1.59400      5.20003        -0.006016      0.008430     -0.001064
      1.13949     -2.21729      3.81996        -0.007488      0.003583     -0.000260
      1.68145     -2.51320      5.51084        -0.010199      0.001776      0.000206
     -5.04619     -1.76123      9.70674        -0.001766      0.000863      0.000523
     -4.19214     -3.37020      7.79302         0.000933      0.001031      0.001258
     -3.33160     -0.85072      7.88861        -0.000149      0.001397      0.002707
     -1.68612      0.08245      9.79041         0.002228      0.001396      0.000706
     -1.71717      1.33370      2.42573         0.000782      0.000629      0.000489
     -1.66251      1.09328      7.34346         0.001466     -0.001387     -0.000933
     -1.06807      1.91155      4.89270         0.006535     -0.004872     -0.000516
     -0.79472      3.53286      6.95947        -0.000031     -0.001217     -0.001887
     -0.74138     -1.37873      7.75974        -0.000546     -0.001178      0.002071
     -0.51799     -1.05928     11.93866         0.001003     -0.000176      0.000359
     -4.62467      1.49195      9.87877         0.013263     -0.003237      0.000911
      0.78722     -3.48843      7.71549        -0.001558     -0.000954      0.000315
      0.87027      5.53350      6.62076         0.001931     -0.002344     -0.002842
      0.78711      1.11057      3.13430         0.002559      0.001567     -0.007719
      0.85446     -1.86069      9.84192         0.001456     -0.000823      0.000385
      0.90353      1.47067      6.62125         0.002933      0.001251      0.005165
      1.54385     -4.91758      9.80673         0.002151      0.001062      0.000241
      1.91733     -1.08996      7.57419        -0.000211     -0.001484     -0.000814
      1.96208     -0.55404      4.84845        -0.007072      0.002501      0.000217
     -2.11497      1.02254     12.22193        -0.001194     -0.001525      0.000658
     -5.83374     -1.31939      7.21977         0.000837      0.000012     -0.000189
     -1.69333      6.01039      7.14916         0.002882     -0.001719      0.002656
      3.40440      1.22516      3.50407         0.001148     -0.001773      0.004945
      3.72900      0.90199      6.57242         0.002252     -0.002269     -0.001362
      4.57396      3.38624      6.99559         0.000150     -0.000529      0.000298
     -4.59652     -1.82887      8.14546         0.000127      0.001363      0.002005
     -1.84856     -0.27041      8.20198         0.001138      0.000403      0.002264
     -1.84999     -0.32834     11.35944         0.001525     -0.001050      0.000073
     -0.65078      5.03358      6.36394         0.001813     -0.001607     -0.000309
     -0.60782      1.97855      6.46302         0.004463     -0.002352      0.000870
     -0.56473      1.98312      3.35159         0.004470      0.000013     -0.002491
      0.73271     -1.93593      8.23140         0.000010     -0.001378      0.000875
      0.76334     -1.94088     11.44893         0.001271     -0.000767      0.000594
      0.92194     -4.98855      8.31437         0.000634     -0.000913      0.001593
      2.12631      0.27114      3.36462         0.000839      0.000409     -0.000097
      4.97088      1.88391      6.45351         0.001787     -0.000426     -0.000447
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26779500 eV

  ML energy  without entropy=     -320.26779500  ML energy(sigma->0) =     -320.26779500

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.89453452 E(eV): -.32026780E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1068  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02086   -14.87698   -12.37587     0.46718    -0.47498     0.37347
  in kB     -27.92014   -29.62496   -24.64443     0.93031    -0.94585     0.74371
  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.   -27.920     -29.625     -24.644       0.930      -0.946       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)
 -----------------------------------------------------------------------------------
      2.14954      0.27743      6.56907         0.002258     -0.000626      0.001647
     -4.29544      2.32593      9.16559        -0.001576     -0.008358     -0.011821
      1.17325     -1.81466      4.83688        -0.026955      0.015326     -0.001233
      0.16112     -1.59330      5.19995        -0.006010      0.008433     -0.001071
      1.13886     -2.21699      3.81994        -0.007475      0.003586     -0.000262
      1.68059     -2.51305      5.51086        -0.010194      0.001783      0.000206
     -5.04621     -1.76121      9.70675        -0.001764      0.000850      0.000524
     -4.19213     -3.37018      7.79304         0.000927      0.001024      0.001252
     -3.33160     -0.85070      7.88865        -0.000151      0.001387      0.002706
     -1.68608      0.08247      9.79042         0.002219      0.001400      0.000705
     -1.71716      1.33371      2.42574         0.000774      0.000624      0.000500
     -1.66249      1.09326      7.34345         0.001447     -0.001386     -0.000937
     -1.06797      1.91147      4.89269         0.006551     -0.004874     -0.000510
     -0.79473      3.53284      6.95944        -0.000025     -0.001218     -0.001879
     -0.74139     -1.37874      7.75977        -0.000545     -0.001172      0.002075
     -0.51797     -1.05929     11.93867         0.000999     -0.000182      0.000351
     -4.62446      1.49190      9.87878         0.013196     -0.003208      0.000869
      0.78719     -3.48845      7.71549        -0.001557     -0.000956      0.000314
      0.87030      5.53347      6.62072         0.001924     -0.002332     -0.002836
      0.78715      1.11060      3.13417         0.002558      0.001564     -0.007725
      0.85449     -1.86070      9.84193         0.001461     -0.000829      0.000382
      0.90358      1.47069      6.62133         0.002923      0.001236      0.005196
      1.54389     -4.91756      9.80674         0.002145      0.001052      0.000245
      1.91733     -1.08998      7.57417        -0.000205     -0.001495     -0.000821
      1.96197     -0.55401      4.84846        -0.007055      0.002518      0.000212
     -2.11499      1.02252     12.22194        -0.001177     -0.001521      0.000663
     -5.83372     -1.31939      7.21977         0.000831      0.000005     -0.000186
     -1.69329      6.01036      7.14921         0.002875     -0.001718      0.002646
      3.40442      1.22513      3.50415         0.001152     -0.001768      0.004918
      3.72904      0.90195      6.57240         0.002247     -0.002271     -0.001354
      4.57396      3.38623      6.99560         0.000144     -0.000533      0.000297
     -4.59652     -1.82886      8.14548         0.000120      0.001349      0.002003
     -1.84855     -0.27041      8.20200         0.001125      0.000404      0.002262
     -1.84997     -0.32835     11.35944         0.001524     -0.001044      0.000071
     -0.65076      5.03357      6.36394         0.001811     -0.001609     -0.000307
     -0.60778      1.97853      6.46303         0.004457     -0.002356      0.000890
     -0.56469      1.98312      3.35157         0.004469      0.000005     -0.002488
      0.73271     -1.93594      8.23140         0.000011     -0.001381      0.000871
      0.76335     -1.94088     11.44894         0.001267     -0.000778      0.000588
      0.92194     -4.98856      8.31438         0.000645     -0.000914      0.001590
      2.12632      0.27114      3.36462         0.000846      0.000419     -0.000117
      4.97090      1.88390      6.45350         0.001781     -0.000435     -0.000438
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26785354 eV

  ML energy  without entropy=     -320.26785354  ML energy(sigma->0) =     -320.26785354

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.89617534 E(eV): -.32026785E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1069  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02070   -14.87700   -12.37489     0.46576    -0.47460     0.37327
  in kB     -27.91982   -29.62499   -24.64247     0.92748    -0.94509     0.74330
  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.   -27.920     -29.625     -24.642       0.927      -0.945       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)
 -----------------------------------------------------------------------------------
      2.14956      0.27742      6.56908         0.002254     -0.000630      0.001656
     -4.29548      2.32575      9.16534        -0.001519     -0.008318     -0.011772
      1.17268     -1.81434      4.83685        -0.026927      0.015340     -0.001241
      0.16061     -1.59259      5.19986        -0.006002      0.008435     -0.001078
      1.13822     -2.21669      3.81992        -0.007463      0.003589     -0.000264
      1.67973     -2.51290      5.51087        -0.010189      0.001789      0.000206
     -5.04624     -1.76120      9.70676        -0.001762      0.000837      0.000524
     -4.19211     -3.37017      7.79306         0.000922      0.001017      0.001247
     -3.33161     -0.85068      7.88869        -0.000153      0.001376      0.002705
     -1.68605      0.08249      9.79043         0.002209      0.001404      0.000703
     -1.71715      1.33372      2.42575         0.000767      0.000619      0.000510
     -1.66246      1.09323      7.34343         0.001429     -0.001385     -0.000941
     -1.06786      1.91140      4.89268         0.006566     -0.004877     -0.000504
     -0.79473      3.53282      6.95941        -0.000019     -0.001218     -0.001871
     -0.74140     -1.37876      7.75981        -0.000543     -0.001166      0.002079
     -0.51795     -1.05929     11.93867         0.000996     -0.000188      0.000343
     -4.62424      1.49185      9.87880         0.013129     -0.003179      0.000828
      0.78717     -3.48846      7.71550        -0.001556     -0.000958      0.000313
      0.87034      5.53343      6.62067         0.001918     -0.002320     -0.002831
      0.78720      1.11062      3.13405         0.002557      0.001562     -0.007731
      0.85451     -1.86071      9.84194         0.001465     -0.000834      0.000380
      0.90363      1.47071      6.62141         0.002913      0.001222      0.005226
      1.54392     -4.91754      9.80674         0.002139      0.001043      0.000249
      1.91732     -1.09001      7.57416        -0.000201     -0.001506     -0.000826
      1.96186     -0.55397      4.84846        -0.007038      0.002534      0.000208
     -2.11501      1.02249     12.22195        -0.001160     -0.001518      0.000667
     -5.83371     -1.31939      7.21977         0.000826     -0.000002     -0.000183
     -1.69324      6.01034      7.14925         0.002868     -0.001716      0.002637
      3.40444      1.22510      3.50423         0.001157     -0.001764      0.004891
      3.72908      0.90192      6.57238         0.002243     -0.002274     -0.001347
      4.57396      3.38622      6.99560         0.000138     -0.000537      0.000296
     -4.59652     -1.82885      8.14550         0.000113      0.001335      0.002001
     -1.84854     -0.27040      8.20203         0.001113      0.000405      0.002260
     -1.84996     -0.32836     11.35944         0.001523     -0.001038      0.000069
     -0.65074      5.03355      6.36393         0.001809     -0.001611     -0.000305
     -0.60774      1.97851      6.46304         0.004452     -0.002360      0.000909
     -0.56465      1.98313      3.35155         0.004468     -0.000004     -0.002484
      0.73271     -1.93595      8.23141         0.000013     -0.001384      0.000867
      0.76336     -1.94089     11.44894         0.001263     -0.000789      0.000583
      0.92195     -4.98857      8.31440         0.000657     -0.000915      0.001588
      2.12632      0.27115      3.36462         0.000853      0.000430     -0.000137
      4.97091      1.88390      6.45350         0.001774     -0.000444     -0.000428
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26791199 eV

  ML energy  without entropy=     -320.26791199  ML energy(sigma->0) =     -320.26791199

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.89781605 E(eV): -.32026791E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1070  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02053   -14.87700   -12.37390     0.46434    -0.47423     0.37306
  in kB     -27.91949   -29.62499   -24.64050     0.92466    -0.94434     0.74289
  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.   -27.919     -29.625     -24.640       0.925      -0.944       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)
 -----------------------------------------------------------------------------------
      2.14958      0.27742      6.56910         0.002250     -0.000635      0.001664
     -4.29552      2.32557      9.16508        -0.001464     -0.008280     -0.011724
      1.17211     -1.81402      4.83683        -0.026899      0.015354     -0.001249
      0.16010     -1.59188      5.19977        -0.005995      0.008437     -0.001085
      1.13759     -2.21639      3.81990        -0.007450      0.003591     -0.000266
      1.67887     -2.51276      5.51089        -0.010185      0.001795      0.000207
     -5.04627     -1.76119      9.70677        -0.001760      0.000824      0.000525
     -4.19210     -3.37015      7.79308         0.000916      0.001011      0.001242
     -3.33161     -0.85066      7.88873        -0.000156      0.001366      0.002704
     -1.68601      0.08251      9.79044         0.002200      0.001409      0.000702
     -1.71714      1.33373      2.42575         0.000760      0.000613      0.000521
     -1.66244      1.09321      7.34342         0.001410     -0.001385     -0.000945
     -1.06776      1.91132      4.89268         0.006582     -0.004880     -0.000498
     -0.79473      3.53280      6.95938        -0.000013     -0.001218     -0.001863
     -0.74140     -1.37878      7.75984        -0.000541     -0.001160      0.002083
     -0.51794     -1.05929     11.93868         0.000992     -0.000193      0.000335
     -4.62403      1.49179      9.87882         0.013063     -0.003151      0.000787
      0.78714     -3.48848      7.71550        -0.001555     -0.000959      0.000312
      0.87037      5.53339      6.62063         0.001911     -0.002308     -0.002826
      0.78724      1.11065      3.13393         0.002557      0.001559     -0.007737
      0.85453     -1.86073      9.84194         0.001470     -0.000840      0.000377
      0.90367      1.47073      6.62149         0.002903      0.001207      0.005256
      1.54396     -4.91753      9.80674         0.002133      0.001033      0.000253
      1.91732     -1.09003      7.57415        -0.000196     -0.001517     -0.000832
      1.96174     -0.55393      4.84846        -0.007021      0.002550      0.000203
     -2.11503      1.02247     12.22196        -0.001143     -0.001514      0.000671
     -5.83369     -1.31939      7.21976         0.000820     -0.000009     -0.000179
     -1.69320      6.01031      7.14929         0.002861     -0.001715      0.002627
      3.40445      1.22507      3.50431         0.001161     -0.001759      0.004864
      3.72911      0.90188      6.57235         0.002238     -0.002276     -0.001339
      4.57397      3.38621      6.99561         0.000132     -0.000542      0.000295
     -4.59652     -1.82883      8.14551         0.000107      0.001321      0.001999
     -1.84853     -0.27040      8.20205         0.001101      0.000405      0.002258
     -1.84995     -0.32837     11.35944         0.001522     -0.001032      0.000068
     -0.65073      5.03354      6.36393         0.001807     -0.001613     -0.000304
     -0.60770      1.97849      6.46305         0.004447     -0.002364      0.000928
     -0.56461      1.98313      3.35152         0.004467     -0.000013     -0.002480
      0.73271     -1.93596      8.23142         0.000014     -0.001387      0.000862
      0.76337     -1.94090     11.44895         0.001259     -0.000799      0.000577
      0.92196     -4.98858      8.31441         0.000669     -0.000915      0.001585
      2.12633      0.27115      3.36462         0.000859      0.000440     -0.000157
      4.97093      1.88390      6.45350         0.001767     -0.000454     -0.000419
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26797035 eV

  ML energy  without entropy=     -320.26797035  ML energy(sigma->0) =     -320.26797035

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.89945667 E(eV): -.32026797E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1071  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02035   -14.87699   -12.37291     0.46294    -0.47385     0.37285
  in kB     -27.91913   -29.62497   -24.63853     0.92186    -0.94359     0.74247
  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.   -27.919     -29.625     -24.639       0.922      -0.944       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)
 -----------------------------------------------------------------------------------
      2.14961      0.27741      6.56911         0.002246     -0.000640      0.001672
     -4.29556      2.32539      9.16483        -0.001410     -0.008242     -0.011676
      1.17154     -1.81370      4.83680        -0.026872      0.015369     -0.001258
      0.15959     -1.59117      5.19968        -0.005987      0.008440     -0.001092
      1.13696     -2.21609      3.81987        -0.007438      0.003594     -0.000269
      1.67802     -2.51261      5.51091        -0.010180      0.001802      0.000207
     -5.04630     -1.76117      9.70677        -0.001759      0.000812      0.000525
     -4.19208     -3.37013      7.79310         0.000910      0.001004      0.001236
     -3.33161     -0.85063      7.88878        -0.000158      0.001356      0.002703
     -1.68597      0.08254      9.79045         0.002191      0.001413      0.000700
     -1.71712      1.33374      2.42576         0.000752      0.000608      0.000531
     -1.66241      1.09319      7.34340         0.001392     -0.001384     -0.000949
     -1.06766      1.91124      4.89267         0.006597     -0.004882     -0.000492
     -0.79473      3.53278      6.95935        -0.000006     -0.001218     -0.001856
     -0.74141     -1.37880      7.75987        -0.000539     -0.001154      0.002087
     -0.51792     -1.05929     11.93869         0.000989     -0.000199      0.000327
     -4.62382      1.49174      9.87883         0.012998     -0.003123      0.000748
      0.78712     -3.48849      7.71551        -0.001554     -0.000961      0.000311
      0.87040      5.53335      6.62058         0.001904     -0.002296     -0.002821
      0.78728      1.11067      3.13381         0.002556      0.001557     -0.007743
      0.85455     -1.86074      9.84195         0.001474     -0.000845      0.000375
      0.90372      1.47075      6.62157         0.002893      0.001193      0.005286
      1.54399     -4.91751      9.80675         0.002127      0.001024      0.000256
      1.91732     -1.09005      7.57414        -0.000191     -0.001528     -0.000838
      1.96163     -0.55389      4.84847        -0.007004      0.002566      0.000199
     -2.11505      1.02244     12.22197        -0.001126     -0.001510      0.000675
     -5.83368     -1.31939      7.21976         0.000815     -0.000016     -0.000176
     -1.69315      6.01028      7.14933         0.002854     -0.001713      0.002618
      3.40447      1.22504      3.50439         0.001166     -0.001755      0.004838
      3.72915      0.90185      6.57233         0.002234     -0.002278     -0.001332
      4.57397      3.38620      6.99561         0.000126     -0.000546      0.000294
     -4.59652     -1.82882      8.14553         0.000100      0.001307      0.001997
     -1.84851     -0.27040      8.20207         0.001090      0.000406      0.002256
     -1.84993     -0.32838     11.35944         0.001521     -0.001026      0.000066
     -0.65071      5.03352      6.36393         0.001804     -0.001615     -0.000302
     -0.60766      1.97847      6.46305         0.004442     -0.002368      0.000947
     -0.56457      1.98313      3.35150         0.004466     -0.000022     -0.002477
      0.73271     -1.93598      8.23143         0.000015     -0.001390      0.000858
      0.76338     -1.94090     11.44895         0.001255     -0.000810      0.000571
      0.92196     -4.98859      8.31443         0.000680     -0.000916      0.001582
      2.12634      0.27115      3.36461         0.000866      0.000450     -0.000176
      4.97095      1.88389      6.45349         0.001761     -0.000463     -0.000410
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26802863 eV

  ML energy  without entropy=     -320.26802863  ML energy(sigma->0) =     -320.26802863

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.90109718 E(eV): -.32026803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1072  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.02017   -14.87696   -12.37193     0.46154    -0.47347     0.37263
  in kB     -27.91876   -29.62492   -24.63657     0.91907    -0.94284     0.74204
  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.   -27.919     -29.625     -24.637       0.919      -0.943       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)
 -----------------------------------------------------------------------------------
      2.14963      0.27741      6.56913         0.002243     -0.000645      0.001680
     -4.29559      2.32521      9.16458        -0.001356     -0.008204     -0.011629
      1.17097     -1.81338      4.83678        -0.026844      0.015383     -0.001266
      0.15909     -1.59046      5.19960        -0.005980      0.008442     -0.001099
      1.13633     -2.21578      3.81985        -0.007426      0.003596     -0.000271
      1.67716     -2.51246      5.51093        -0.010175      0.001808      0.000208
     -5.04633     -1.76116      9.70678        -0.001757      0.000799      0.000526
     -4.19207     -3.37012      7.79312         0.000904      0.000997      0.001231
     -3.33161     -0.85061      7.88882        -0.000160      0.001346      0.002702
     -1.68594      0.08256      9.79046         0.002182      0.001417      0.000699
     -1.71711      1.33375      2.42577         0.000745      0.000603      0.000541
     -1.66239      1.09317      7.34339         0.001374     -0.001383     -0.000953
     -1.06756      1.91117      4.89266         0.006612     -0.004885     -0.000486
     -0.79473      3.53276      6.95932        -0.000000     -0.001218     -0.001849
     -0.74142     -1.37882      7.75990        -0.000537     -0.001147      0.002091
     -0.51791     -1.05930     11.93869         0.000985     -0.000205      0.000319
     -4.62361      1.49169      9.87885         0.012934     -0.003096      0.000709
      0.78709     -3.48851      7.71551        -0.001553     -0.000962      0.000309
      0.87043      5.53332      6.62054         0.001898     -0.002284     -0.002815
      0.78732      1.11070      3.13369         0.002555      0.001555     -0.007749
      0.85458     -1.86075      9.84196         0.001478     -0.000851      0.000372
      0.90377      1.47077      6.62165         0.002883      0.001179      0.005316
      1.54403     -4.91749      9.80675         0.002121      0.001014      0.000260
      1.91731     -1.09008      7.57412        -0.000186     -0.001539     -0.000844
      1.96152     -0.55385      4.84847        -0.006987      0.002582      0.000195
     -2.11507      1.02242     12.22198        -0.001110     -0.001507      0.000679
     -5.83367     -1.31939      7.21976         0.000809     -0.000023     -0.000173
     -1.69310      6.01026      7.14938         0.002847     -0.001712      0.002609
      3.40449      1.22501      3.50446         0.001170     -0.001751      0.004812
      3.72918      0.90181      6.57231         0.002230     -0.002280     -0.001324
      4.57397      3.38620      6.99562         0.000121     -0.000550      0.000293
     -4.59652     -1.82881      8.14555         0.000094      0.001293      0.001995
     -1.84850     -0.27039      8.20209         0.001078      0.000407      0.002254
     -1.84992     -0.32839     11.35944         0.001520     -0.001020      0.000064
     -0.65069      5.03351      6.36393         0.001802     -0.001617     -0.000300
     -0.60762      1.97845      6.46306         0.004436     -0.002372      0.000965
     -0.56453      1.98313      3.35148         0.004465     -0.000030     -0.002474
      0.73271     -1.93599      8.23144         0.000017     -0.001393      0.000853
      0.76339     -1.94091     11.44896         0.001251     -0.000820      0.000566
      0.92197     -4.98859      8.31444         0.000692     -0.000916      0.001580
      2.12635      0.27116      3.36461         0.000873      0.000460     -0.000195
      4.97096      1.88389      6.45349         0.001754     -0.000472     -0.000401
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26808682 eV

  ML energy  without entropy=     -320.26808682  ML energy(sigma->0) =     -320.26808682

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.90273759 E(eV): -.32026809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1073  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01997   -14.87693   -12.37094     0.46015    -0.47309     0.37241
  in kB     -27.91836   -29.62486   -24.63460     0.91630    -0.94209     0.74159
  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.   -27.918     -29.625     -24.635       0.916      -0.942       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)
 -----------------------------------------------------------------------------------
      2.14965      0.27740      6.56914         0.002239     -0.000650      0.001687
     -4.29563      2.32503      9.16433        -0.001304     -0.008168     -0.011583
      1.17041     -1.81305      4.83675        -0.026816      0.015397     -0.001276
      0.15858     -1.58975      5.19951        -0.005973      0.008444     -0.001105
      1.13569     -2.21548      3.81983        -0.007414      0.003598     -0.000272
      1.67630     -2.51231      5.51094        -0.010171      0.001814      0.000208
     -5.04635     -1.76114      9.70679        -0.001755      0.000787      0.000526
     -4.19205     -3.37010      7.79314         0.000898      0.000991      0.001226
     -3.33162     -0.85059      7.88886        -0.000162      0.001336      0.002701
     -1.68590      0.08258      9.79047         0.002173      0.001422      0.000698
     -1.71710      1.33376      2.42577         0.000738      0.000597      0.000551
     -1.66237      1.09315      7.34337         0.001356     -0.001382     -0.000957
     -1.06745      1.91109      4.89265         0.006626     -0.004887     -0.000479
     -0.79473      3.53274      6.95929         0.000006     -0.001217     -0.001841
     -0.74143     -1.37884      7.75994        -0.000536     -0.001141      0.002095
     -0.51789     -1.05930     11.93870         0.000982     -0.000210      0.000311
     -4.62340      1.49164      9.87887         0.012870     -0.003069      0.000671
      0.78707     -3.48852      7.71552        -0.001552     -0.000963      0.000308
      0.87046      5.53328      6.62049         0.001891     -0.002272     -0.002810
      0.78736      1.11072      3.13357         0.002554      0.001553     -0.007754
      0.85460     -1.86076      9.84196         0.001483     -0.000856      0.000370
      0.90381      1.47079      6.62173         0.002873      0.001165      0.005345
      1.54406     -4.91748      9.80675         0.002115      0.001005      0.000264
      1.91731     -1.09010      7.57411        -0.000181     -0.001550     -0.000850
      1.96141     -0.55381      4.84847        -0.006971      0.002598      0.000190
     -2.11509      1.02240     12.22199        -0.001094     -0.001503      0.000684
     -5.83365     -1.31939      7.21976         0.000804     -0.000030     -0.000170
     -1.69306      6.01023      7.14942         0.002841     -0.001710      0.002599
      3.40451      1.22499      3.50454         0.001175     -0.001746      0.004786
      3.72922      0.90178      6.57229         0.002226     -0.002282     -0.001317
      4.57397      3.38619      6.99562         0.000115     -0.000554      0.000292
     -4.59652     -1.82880      8.14557         0.000088      0.001280      0.001993
     -1.84849     -0.27039      8.20211         0.001066      0.000407      0.002252
     -1.84990     -0.32840     11.35944         0.001519     -0.001014      0.000063
     -0.65068      5.03349      6.36392         0.001800     -0.001620     -0.000298
     -0.60758      1.97843      6.46307         0.004432     -0.002376      0.000984
     -0.56449      1.98313      3.35146         0.004463     -0.000039     -0.002471
      0.73271     -1.93600      8.23144         0.000018     -0.001395      0.000849
      0.76341     -1.94092     11.44896         0.001247     -0.000830      0.000560
      0.92197     -4.98860      8.31446         0.000703     -0.000917      0.001577
      2.12635      0.27116      3.36461         0.000879      0.000470     -0.000214
      4.97098      1.88389      6.45348         0.001748     -0.000481     -0.000392
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26814492 eV

  ML energy  without entropy=     -320.26814492  ML energy(sigma->0) =     -320.26814492

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.90437790 E(eV): -.32026814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1074  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01976   -14.87688   -12.36995     0.45876    -0.47272     0.37218
  in kB     -27.91795   -29.62476   -24.63264     0.91355    -0.94134     0.74114
  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.   -27.918     -29.625     -24.633       0.913      -0.941       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)
 -----------------------------------------------------------------------------------
      2.14967      0.27740      6.56916         0.002236     -0.000655      0.001695
     -4.29566      2.32485      9.16408        -0.001252     -0.008132     -0.011538
      1.16984     -1.81273      4.83672        -0.026788      0.015410     -0.001285
      0.15807     -1.58904      5.19942        -0.005967      0.008447     -0.001111
      1.13506     -2.21518      3.81981        -0.007401      0.003600     -0.000273
      1.67544     -2.51216      5.51096        -0.010167      0.001820      0.000209
     -5.04638     -1.76113      9.70680        -0.001753      0.000775      0.000527
     -4.19204     -3.37008      7.79316         0.000893      0.000984      0.001221
     -3.33162     -0.85057      7.88890        -0.000164      0.001326      0.002700
     -1.68587      0.08260      9.79049         0.002164      0.001426      0.000696
     -1.71709      1.33377      2.42578         0.000731      0.000592      0.000562
     -1.66234      1.09313      7.34336         0.001338     -0.001382     -0.000961
     -1.06735      1.91101      4.89264         0.006641     -0.004890     -0.000473
     -0.79473      3.53272      6.95926         0.000011     -0.001217     -0.001834
     -0.74144     -1.37886      7.75997        -0.000534     -0.001135      0.002099
     -0.51787     -1.05930     11.93870         0.000978     -0.000216      0.000303
     -4.62319      1.49159      9.87888         0.012807     -0.003043      0.000634
      0.78704     -3.48854      7.71552        -0.001550     -0.000965      0.000307
      0.87049      5.53324      6.62045         0.001885     -0.002260     -0.002805
      0.78740      1.11075      3.13345         0.002554      0.001551     -0.007760
      0.85462     -1.86078      9.84197         0.001487     -0.000861      0.000367
      0.90386      1.47081      6.62181         0.002863      0.001151      0.005374
      1.54409     -4.91746      9.80676         0.002110      0.000996      0.000268
      1.91731     -1.09012      7.57410        -0.000177     -0.001560     -0.000856
      1.96130     -0.55377      4.84848        -0.006954      0.002613      0.000186
     -2.11511      1.02237     12.22200        -0.001077     -0.001500      0.000688
     -5.83364     -1.31939      7.21975         0.000799     -0.000036     -0.000167
     -1.69301      6.01020      7.14946         0.002834     -0.001709      0.002590
      3.40453      1.22496      3.50462         0.001179     -0.001742      0.004760
      3.72925      0.90174      6.57227         0.002221     -0.002284     -0.001310
      4.57398      3.38618      6.99563         0.000110     -0.000558      0.000291
     -4.59651     -1.82878      8.14559         0.000081      0.001267      0.001991
     -1.84848     -0.27038      8.20213         0.001055      0.000408      0.002250
     -1.84989     -0.32841     11.35944         0.001518     -0.001008      0.000061
     -0.65066      5.03348      6.36392         0.001798     -0.001622     -0.000296
     -0.60754      1.97840      6.46308         0.004427     -0.002380      0.001002
     -0.56445      1.98313      3.35143         0.004462     -0.000047     -0.002467
      0.73271     -1.93601      8.23145         0.000020     -0.001398      0.000845
      0.76342     -1.94092     11.44897         0.001243     -0.000839      0.000555
      0.92198     -4.98861      8.31447         0.000714     -0.000917      0.001575
      2.12636      0.27116      3.36461         0.000886      0.000480     -0.000233
      4.97100      1.88388      6.45348         0.001742     -0.000490     -0.000383
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26820294 eV

  ML energy  without entropy=     -320.26820294  ML energy(sigma->0) =     -320.26820294

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.90601812 E(eV): -.32026820E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1075  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01954   -14.87682   -12.36896     0.45739    -0.47235     0.37195
  in kB     -27.91751   -29.62465   -24.63067     0.91081    -0.94060     0.74068
  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.   -27.917     -29.625     -24.631       0.911      -0.941       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)
 -----------------------------------------------------------------------------------
      2.14969      0.27739      6.56917         0.002232     -0.000659      0.001702
     -4.29570      2.32468      9.16383        -0.001202     -0.008097     -0.011493
      1.16927     -1.81241      4.83670        -0.026761      0.015424     -0.001294
      0.15757     -1.58833      5.19933        -0.005960      0.008450     -0.001118
      1.13443     -2.21488      3.81979        -0.007389      0.003603     -0.000274
      1.67458     -2.51201      5.51098        -0.010162      0.001827      0.000209
     -5.04641     -1.76112      9.70681        -0.001751      0.000762      0.000527
     -4.19202     -3.37007      7.79318         0.000887      0.000977      0.001216
     -3.33162     -0.85055      7.88895        -0.000167      0.001316      0.002699
     -1.68583      0.08263      9.79050         0.002155      0.001430      0.000695
     -1.71707      1.33378      2.42579         0.000724      0.000586      0.000572
     -1.66232      1.09310      7.34334         0.001320     -0.001381     -0.000965
     -1.06725      1.91093      4.89263         0.006655     -0.004893     -0.000467
     -0.79473      3.53270      6.95923         0.000017     -0.001217     -0.001827
     -0.74145     -1.37888      7.76000        -0.000532     -0.001130      0.002103
     -0.51786     -1.05931     11.93871         0.000975     -0.000221      0.000295
     -4.62298      1.49154      9.87889         0.012745     -0.003017      0.000598
      0.78702     -3.48855      7.71553        -0.001549     -0.000966      0.000306
      0.87052      5.53320      6.62040         0.001879     -0.002249     -0.002801
      0.78744      1.11077      3.13332         0.002553      0.001549     -0.007765
      0.85465     -1.86079      9.84197         0.001492     -0.000866      0.000365
      0.90390      1.47083      6.62189         0.002854      0.001137      0.005402
      1.54413     -4.91744      9.80676         0.002104      0.000987      0.000271
      1.91730     -1.09015      7.57409        -0.000172     -0.001571     -0.000861
      1.96119     -0.55373      4.84848        -0.006938      0.002629      0.000182
     -2.11512      1.02235     12.22201        -0.001061     -0.001496      0.000691
     -5.83363     -1.31939      7.21975         0.000794     -0.000043     -0.000164
     -1.69297      6.01017      7.14950         0.002827     -0.001707      0.002581
      3.40454      1.22493      3.50470         0.001184     -0.001737      0.004735
      3.72929      0.90170      6.57225         0.002217     -0.002286     -0.001303
      4.57398      3.38617      6.99563         0.000104     -0.000562      0.000290
     -4.59651     -1.82877      8.14560         0.000075      0.001253      0.001989
     -1.84847     -0.27038      8.20215         0.001043      0.000409      0.002248
     -1.84988     -0.32841     11.35945         0.001516     -0.001003      0.000059
     -0.65065      5.03347      6.36392         0.001796     -0.001624     -0.000295
     -0.60750      1.97838      6.46308         0.004422     -0.002384      0.001020
     -0.56441      1.98313      3.35141         0.004461     -0.000056     -0.002464
      0.73271     -1.93603      8.23146         0.000021     -0.001400      0.000841
      0.76343     -1.94093     11.44897         0.001240     -0.000849      0.000549
      0.92198     -4.98862      8.31448         0.000725     -0.000918      0.001572
      2.12637      0.27117      3.36461         0.000893      0.000490     -0.000252
      4.97101      1.88388      6.45348         0.001736     -0.000498     -0.000374
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26826087 eV

  ML energy  without entropy=     -320.26826087  ML energy(sigma->0) =     -320.26826087

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.90765825 E(eV): -.32026826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1076  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01931   -14.87675   -12.36797     0.45602    -0.47197     0.37172
  in kB     -27.91706   -29.62450   -24.62870     0.90809    -0.93986     0.74021
  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.   -27.917     -29.624     -24.629       0.908      -0.940       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)
 -----------------------------------------------------------------------------------
      2.14971      0.27738      6.56919         0.002229     -0.000664      0.001709
     -4.29573      2.32450      9.16358        -0.001152     -0.008062     -0.011449
      1.16870     -1.81208      4.83667        -0.026733      0.015438     -0.001302
      0.15706     -1.58762      5.19923        -0.005954      0.008452     -0.001124
      1.13380     -2.21457      3.81976        -0.007377      0.003605     -0.000276
      1.67372     -2.51186      5.51100        -0.010158      0.001833      0.000209
     -5.04644     -1.76110      9.70682        -0.001750      0.000750      0.000528
     -4.19201     -3.37005      7.79320         0.000881      0.000971      0.001210
     -3.33162     -0.85052      7.88899        -0.000169      0.001306      0.002698
     -1.68580      0.08265      9.79051         0.002146      0.001435      0.000694
     -1.71706      1.33379      2.42580         0.000717      0.000581      0.000582
     -1.66230      1.09308      7.34333         0.001303     -0.001380     -0.000968
     -1.06714      1.91086      4.89263         0.006670     -0.004895     -0.000462
     -0.79473      3.53268      6.95920         0.000023     -0.001216     -0.001820
     -0.74146     -1.37889      7.76003        -0.000530     -0.001124      0.002107
     -0.51784     -1.05931     11.93871         0.000972     -0.000227      0.000287
     -4.62277      1.49149      9.87891         0.012683     -0.002991      0.000562
      0.78700     -3.48857      7.71553        -0.001548     -0.000967      0.000305
      0.87055      5.53317      6.62036         0.001873     -0.002237     -0.002796
      0.78748      1.11080      3.13320         0.002552      0.001547     -0.007771
      0.85467     -1.86080      9.84198         0.001496     -0.000872      0.000362
      0.90395      1.47085      6.62198         0.002844      0.001124      0.005431
      1.54416     -4.91743      9.80677         0.002099      0.000978      0.000275
      1.91730     -1.09017      7.57407        -0.000167     -0.001581     -0.000867
      1.96107     -0.55369      4.84848        -0.006922      0.002644      0.000177
     -2.11514      1.02232     12.22202        -0.001045     -0.001493      0.000695
     -5.83362     -1.31939      7.21975         0.000788     -0.000049     -0.000161
     -1.69292      6.01015      7.14954         0.002821     -0.001706      0.002572
      3.40456      1.22490      3.50478         0.001188     -0.001733      0.004710
      3.72932      0.90167      6.57222         0.002213     -0.002287     -0.001296
      4.57398      3.38616      6.99564         0.000099     -0.000566      0.000289
     -4.59651     -1.82876      8.14562         0.000069      0.001240      0.001987
     -1.84846     -0.27038      8.20217         0.001032      0.000410      0.002246
     -1.84986     -0.32842     11.35945         0.001515     -0.000997      0.000058
     -0.65063      5.03345      6.36392         0.001794     -0.001626     -0.000293
     -0.60746      1.97836      6.46309         0.004417     -0.002388      0.001038
     -0.56437      1.98313      3.35139         0.004460     -0.000064     -0.002461
      0.73271     -1.93604      8.23147         0.000022     -0.001403      0.000836
      0.76344     -1.94094     11.44898         0.001236     -0.000858      0.000544
      0.92199     -4.98863      8.31450         0.000737     -0.000918      0.001570
      2.12638      0.27117      3.36461         0.000899      0.000500     -0.000270
      4.97103      1.88387      6.45347         0.001730     -0.000507     -0.000365
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26831873 eV

  ML energy  without entropy=     -320.26831873  ML energy(sigma->0) =     -320.26831873

      MLFF:  cpu time      0.0099: real time      0.0141
     LOOP+:  cpu time      0.0099: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.90929828 E(eV): -.32026832E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1077  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01908   -14.87667   -12.36698     0.45466    -0.47160     0.37148
  in kB     -27.91659   -29.62434   -24.62673     0.90538    -0.93912     0.73973
  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.   -27.916     -29.624     -24.627       0.905      -0.939       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)
 -----------------------------------------------------------------------------------
      2.14973      0.27738      6.56920         0.002226     -0.000668      0.001716
     -4.29576      2.32433      9.16334        -0.001103     -0.008029     -0.011406
      1.16814     -1.81176      4.83665        -0.026707      0.015452     -0.001310
      0.15655     -1.58690      5.19914        -0.005947      0.008454     -0.001131
      1.13318     -2.21427      3.81974        -0.007365      0.003607     -0.000277
      1.67286     -2.51170      5.51102        -0.010154      0.001839      0.000210
     -5.04647     -1.76109      9.70682        -0.001748      0.000738      0.000528
     -4.19200     -3.37003      7.79322         0.000875      0.000964      0.001205
     -3.33163     -0.85050      7.88903        -0.000171      0.001296      0.002697
     -1.68576      0.08267      9.79052         0.002137      0.001439      0.000692
     -1.71705      1.33380      2.42581         0.000710      0.000576      0.000592
     -1.66228      1.09306      7.34331         0.001285     -0.001380     -0.000972
     -1.06704      1.91078      4.89262         0.006684     -0.004898     -0.000456
     -0.79473      3.53267      6.95917         0.000029     -0.001216     -0.001813
     -0.74146     -1.37891      7.76007        -0.000528     -0.001118      0.002110
     -0.51783     -1.05931     11.93872         0.000968     -0.000232      0.000279
     -4.62256      1.49144      9.87892         0.012622     -0.002966      0.000528
      0.78697     -3.48858      7.71554        -0.001547     -0.000968      0.000303
      0.87058      5.53313      6.62031         0.001866     -0.002226     -0.002791
      0.78752      1.11082      3.13308         0.002551      0.001545     -0.007776
      0.85469     -1.86082      9.84199         0.001500     -0.000877      0.000360
      0.90400      1.47087      6.62206         0.002834      0.001110      0.005459
      1.54420     -4.91741      9.80677         0.002094      0.000969      0.000279
      1.91730     -1.09019      7.57406        -0.000163     -0.001591     -0.000873
      1.96096     -0.55365      4.84849        -0.006906      0.002658      0.000173
     -2.11516      1.02230     12.22203        -0.001030     -0.001490      0.000699
     -5.83360     -1.31939      7.21974         0.000783     -0.000055     -0.000158
     -1.69288      6.01012      7.14958         0.002814     -0.001704      0.002564
      3.40458      1.22488      3.50485         0.001192     -0.001729      0.004685
      3.72936      0.90163      6.57220         0.002209     -0.002289     -0.001290
      4.57398      3.38615      6.99564         0.000094     -0.000570      0.000288
     -4.59651     -1.82875      8.14564         0.000063      0.001227      0.001985
     -1.84845     -0.27037      8.20219         0.001021      0.000411      0.002244
     -1.84985     -0.32843     11.35945         0.001514     -0.000992      0.000056
     -0.65061      5.03344      6.36391         0.001791     -0.001628     -0.000291
     -0.60742      1.97834      6.46310         0.004412     -0.002392      0.001056
     -0.56433      1.98313      3.35137         0.004459     -0.000073     -0.002458
      0.73271     -1.93605      8.23147         0.000024     -0.001406      0.000832
      0.76345     -1.94095     11.44898         0.001232     -0.000868      0.000538
      0.92200     -4.98864      8.31451         0.000748     -0.000919      0.001568
      2.12639      0.27118      3.36461         0.000906      0.000509     -0.000289
      4.97104      1.88387      6.45347         0.001724     -0.000515     -0.000357
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26837651 eV

  ML energy  without entropy=     -320.26837651  ML energy(sigma->0) =     -320.26837651

      MLFF:  cpu time      0.0100: real time      0.0134
     LOOP+:  cpu time      0.0100: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.91093822 E(eV): -.32026838E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1078  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01883   -14.87657   -12.36599     0.45331    -0.47123     0.37123
  in kB     -27.91610   -29.62415   -24.62476     0.90268    -0.93838     0.73924
  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.   -27.916     -29.624     -24.625       0.903      -0.938       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)
 -----------------------------------------------------------------------------------
      2.14975      0.27737      6.56922         0.002222     -0.000672      0.001723
     -4.29579      2.32416      9.16309        -0.001056     -0.007996     -0.011363
      1.16757     -1.81143      4.83662        -0.026681      0.015466     -0.001317
      0.15605     -1.58619      5.19905        -0.005940      0.008457     -0.001138
      1.13255     -2.21397      3.81972        -0.007353      0.003608     -0.000279
      1.67200     -2.51155      5.51103        -0.010150      0.001846      0.000210
     -5.04649     -1.76108      9.70683        -0.001746      0.000727      0.000528
     -4.19198     -3.37002      7.79324         0.000870      0.000958      0.001200
     -3.33163     -0.85048      7.88908        -0.000173      0.001287      0.002697
     -1.68573      0.08269      9.79053         0.002128      0.001443      0.000691
     -1.71704      1.33381      2.42582         0.000703      0.000570      0.000602
     -1.66225      1.09304      7.34330         0.001268     -0.001379     -0.000976
     -1.06693      1.91070      4.89261         0.006698     -0.004901     -0.000450
     -0.79473      3.53265      6.95914         0.000034     -0.001216     -0.001806
     -0.74147     -1.37893      7.76010        -0.000527     -0.001112      0.002114
     -0.51781     -1.05931     11.93873         0.000965     -0.000237      0.000271
     -4.62236      1.49139      9.87893         0.012562     -0.002941      0.000494
      0.78695     -3.48860      7.71554        -0.001545     -0.000969      0.000302
      0.87061      5.53310      6.62027         0.001860     -0.002215     -0.002786
      0.78756      1.11084      3.13296         0.002551      0.001543     -0.007781
      0.85472     -1.86083      9.84199         0.001505     -0.000882      0.000357
      0.90404      1.47089      6.62214         0.002825      0.001097      0.005486
      1.54423     -4.91739      9.80677         0.002088      0.000960      0.000282
      1.91729     -1.09022      7.57405        -0.000158     -0.001601     -0.000878
      1.96085     -0.55361      4.84849        -0.006890      0.002673      0.000168
     -2.11518      1.02228     12.22204        -0.001014     -0.001486      0.000703
     -5.83359     -1.31939      7.21974         0.000778     -0.000061     -0.000155
     -1.69283      6.01009      7.14963         0.002808     -0.001702      0.002555
      3.40460      1.22485      3.50493         0.001197     -0.001724      0.004660
      3.72940      0.90160      6.57218         0.002205     -0.002291     -0.001283
      4.57399      3.38615      6.99565         0.000089     -0.000574      0.000287
     -4.59651     -1.82874      8.14566         0.000057      0.001215      0.001983
     -1.84844     -0.27037      8.20221         0.001009      0.000411      0.002242
     -1.84984     -0.32844     11.35945         0.001513     -0.000986      0.000055
     -0.65060      5.03342      6.36391         0.001789     -0.001629     -0.000290
     -0.60738      1.97832      6.46311         0.004407     -0.002396      0.001073
     -0.56429      1.98313      3.35134         0.004457     -0.000081     -0.002455
      0.73271     -1.93606      8.23148         0.000025     -0.001409      0.000828
      0.76346     -1.94095     11.44899         0.001229     -0.000877      0.000533
      0.92200     -4.98864      8.31453         0.000759     -0.000919      0.001565
      2.12639      0.27118      3.36461         0.000913      0.000519     -0.000307
      4.97106      1.88387      6.45346         0.001718     -0.000524     -0.000348
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26843421 eV

  ML energy  without entropy=     -320.26843421  ML energy(sigma->0) =     -320.26843421

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.91257807 E(eV): -.32026843E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1079  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01858   -14.87647   -12.36500     0.45196    -0.47086     0.37098
  in kB     -27.91560   -29.62394   -24.62279     0.90000    -0.93764     0.73874
  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.   -27.915     -29.624     -24.623       0.900      -0.938       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)
 -----------------------------------------------------------------------------------
      2.14977      0.27737      6.56924         0.002219     -0.000676      0.001730
     -4.29582      2.32398      9.16285        -0.001008     -0.007963     -0.011321
      1.16700     -1.81111      4.83659        -0.026655      0.015480     -0.001324
      0.15554     -1.58548      5.19896        -0.005933      0.008459     -0.001144
      1.13192     -2.21366      3.81970        -0.007341      0.003610     -0.000281
      1.67114     -2.51140      5.51105        -0.010145      0.001852      0.000211
     -5.04652     -1.76107      9.70684        -0.001744      0.000715      0.000528
     -4.19197     -3.37000      7.79326         0.000864      0.000952      0.001195
     -3.33163     -0.85046      7.88912        -0.000175      0.001277      0.002696
     -1.68569      0.08271      9.79054         0.002119      0.001447      0.000690
     -1.71703      1.33382      2.42582         0.000696      0.000565      0.000611
     -1.66223      1.09302      7.34328         0.001251     -0.001378     -0.000980
     -1.06683      1.91062      4.89260         0.006712     -0.004904     -0.000444
     -0.79473      3.53263      6.95911         0.000040     -0.001216     -0.001799
     -0.74148     -1.37895      7.76013        -0.000525     -0.001106      0.002118
     -0.51780     -1.05932     11.93873         0.000961     -0.000243      0.000264
     -4.62215      1.49134      9.87894         0.012502     -0.002916      0.000460
      0.78692     -3.48862      7.71555        -0.001544     -0.000971      0.000301
      0.87064      5.53306      6.62022         0.001854     -0.002203     -0.002781
      0.78760      1.11087      3.13283         0.002550      0.001541     -0.007786
      0.85474     -1.86084      9.84200         0.001509     -0.000886      0.000355
      0.90409      1.47091      6.62223         0.002816      0.001083      0.005514
      1.54426     -4.91738      9.80678         0.002083      0.000951      0.000286
      1.91729     -1.09024      7.57403        -0.000154     -0.001611     -0.000884
      1.96074     -0.55357      4.84849        -0.006874      0.002688      0.000164
     -2.11520      1.02225     12.22205        -0.000999     -0.001483      0.000707
     -5.83358     -1.31939      7.21974         0.000773     -0.000067     -0.000152
     -1.69279      6.01007      7.14967         0.002801     -0.001701      0.002546
      3.40462      1.22482      3.50501         0.001201     -0.001720      0.004636
      3.72943      0.90156      6.57216         0.002200     -0.002293     -0.001276
      4.57399      3.38614      6.99565         0.000084     -0.000578      0.000287
     -4.59651     -1.82873      8.14568         0.000051      0.001202      0.001982
     -1.84843     -0.27037      8.20223         0.000998      0.000412      0.002240
     -1.84982     -0.32845     11.35945         0.001512     -0.000980      0.000053
     -0.65058      5.03341      6.36391         0.001787     -0.001631     -0.000289
     -0.60734      1.97830      6.46312         0.004402     -0.002399      0.001091
     -0.56425      1.98313      3.35132         0.004456     -0.000089     -0.002451
      0.73271     -1.93608      8.23149         0.000027     -0.001411      0.000824
      0.76347     -1.94096     11.44899         0.001225     -0.000886      0.000528
      0.92201     -4.98865      8.31454         0.000770     -0.000919      0.001563
      2.12640      0.27118      3.36460         0.000919      0.000528     -0.000325
      4.97107      1.88386      6.45346         0.001713     -0.000532     -0.000340
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26849183 eV

  ML energy  without entropy=     -320.26849183  ML energy(sigma->0) =     -320.26849183

      MLFF:  cpu time      0.0097: real time      0.0194
     LOOP+:  cpu time      0.0097: real time      0.0194

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.91421783 E(eV): -.32026849E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1080  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01832   -14.87635   -12.36401     0.45062    -0.47049     0.37073
  in kB     -27.91507   -29.62370   -24.62081     0.89733    -0.93691     0.73824
  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.   -27.915     -29.624     -24.621       0.897      -0.937       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)
 -----------------------------------------------------------------------------------
      2.14980      0.27736      6.56925         0.002216     -0.000680      0.001737
     -4.29584      2.32381      9.16260        -0.000962     -0.007932     -0.011280
      1.16644     -1.81078      4.83656        -0.026629      0.015494     -0.001331
      0.15504     -1.58476      5.19886        -0.005927      0.008462     -0.001151
      1.13129     -2.21336      3.81967        -0.007329      0.003612     -0.000282
      1.67027     -2.51124      5.51107        -0.010141      0.001858      0.000212
     -5.04655     -1.76105      9.70685        -0.001743      0.000703      0.000529
     -4.19195     -3.36999      7.79328         0.000858      0.000945      0.001190
     -3.33163     -0.85044      7.88916        -0.000177      0.001268      0.002695
     -1.68566      0.08274      9.79055         0.002110      0.001452      0.000689
     -1.71701      1.33383      2.42583         0.000690      0.000560      0.000621
     -1.66221      1.09299      7.34327         0.001234     -0.001377     -0.000983
     -1.06672      1.91055      4.89260         0.006725     -0.004907     -0.000439
     -0.79473      3.53261      6.95908         0.000045     -0.001216     -0.001793
     -0.74149     -1.37897      7.76017        -0.000523     -0.001100      0.002121
     -0.51778     -1.05932     11.93873         0.000958     -0.000248      0.000256
     -4.62195      1.49129      9.87895         0.012443     -0.002892      0.000428
      0.78690     -3.48863      7.71555        -0.001543     -0.000972      0.000300
      0.87067      5.53302      6.62018         0.001848     -0.002192     -0.002777
      0.78764      1.11089      3.13271         0.002550      0.001539     -0.007791
      0.85476     -1.86086      9.84200         0.001513     -0.000891      0.000352
      0.90413      1.47093      6.62231         0.002807      0.001070      0.005541
      1.54430     -4.91736      9.80678         0.002078      0.000942      0.000289
      1.91729     -1.09027      7.57402        -0.000149     -0.001620     -0.000889
      1.96063     -0.55353      4.84850        -0.006859      0.002702      0.000160
     -2.11521      1.02223     12.22206        -0.000983     -0.001480      0.000711
     -5.83356     -1.31939      7.21974         0.000768     -0.000073     -0.000150
     -1.69274      6.01004      7.14971         0.002795     -0.001699      0.002538
      3.40464      1.22479      3.50508         0.001205     -0.001716      0.004612
      3.72947      0.90152      6.57214         0.002196     -0.002294     -0.001270
      4.57399      3.38613      6.99565         0.000080     -0.000581      0.000286
     -4.59651     -1.82871      8.14569         0.000045      0.001189      0.001980
     -1.84843     -0.27036      8.20225         0.000988      0.000413      0.002238
     -1.84981     -0.32846     11.35945         0.001511     -0.000975      0.000052
     -0.65056      5.03339      6.36390         0.001785     -0.001633     -0.000287
     -0.60730      1.97828      6.46313         0.004397     -0.002403      0.001108
     -0.56421      1.98313      3.35130         0.004455     -0.000098     -0.002448
      0.73271     -1.93609      8.23150         0.000028     -0.001414      0.000819
      0.76348     -1.94097     11.44900         0.001222     -0.000895      0.000522
      0.92201     -4.98866      8.31456         0.000781     -0.000920      0.001561
      2.12641      0.27119      3.36460         0.000926      0.000538     -0.000343
      4.97109      1.88386      6.45346         0.001707     -0.000540     -0.000332
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26854939 eV

  ML energy  without entropy=     -320.26854939  ML energy(sigma->0) =     -320.26854939

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.91585750 E(eV): -.32026855E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1081  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01804   -14.87622   -12.36302     0.44929    -0.47013     0.37047
  in kB     -27.91453   -29.62344   -24.61884     0.89468    -0.93618     0.73772
  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.   -27.914     -29.623     -24.619       0.895      -0.936       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)
 -----------------------------------------------------------------------------------
      2.14982      0.27735      6.56927         0.002212     -0.000684      0.001744
     -4.29587      2.32364      9.16236        -0.000917     -0.007901     -0.011239
      1.16587     -1.81046      4.83654        -0.026603      0.015508     -0.001339
      0.15453     -1.58404      5.19877        -0.005921      0.008464     -0.001157
      1.13067     -2.21305      3.81965        -0.007317      0.003614     -0.000283
      1.66941     -2.51109      5.51109        -0.010137      0.001865      0.000213
     -5.04658     -1.76104      9.70686        -0.001741      0.000692      0.000529
     -4.19194     -3.36997      7.79330         0.000853      0.000939      0.001185
     -3.33164     -0.85042      7.88920        -0.000179      0.001258      0.002694
     -1.68563      0.08276      9.79056         0.002102      0.001456      0.000688
     -1.71700      1.33384      2.42584         0.000683      0.000554      0.000630
     -1.66219      1.09297      7.34325         0.001218     -0.001376     -0.000987
     -1.06662      1.91047      4.89259         0.006739     -0.004909     -0.000433
     -0.79473      3.53259      6.95905         0.000051     -0.001215     -0.001786
     -0.74150     -1.37898      7.76020        -0.000521     -0.001095      0.002125
     -0.51776     -1.05932     11.93874         0.000955     -0.000253      0.000248
     -4.62175      1.49124      9.87896         0.012384     -0.002868      0.000396
      0.78687     -3.48865      7.71556        -0.001541     -0.000973      0.000299
      0.87070      5.53299      6.62014         0.001842     -0.002182     -0.002772
      0.78768      1.11092      3.13259         0.002549      0.001537     -0.007795
      0.85479     -1.86087      9.84201         0.001517     -0.000896      0.000350
      0.90418      1.47094      6.62240         0.002798      0.001057      0.005568
      1.54433     -4.91735      9.80679         0.002073      0.000934      0.000292
      1.91729     -1.09029      7.57401        -0.000145     -0.001630     -0.000895
      1.96052     -0.55349      4.84850        -0.006843      0.002716      0.000155
     -2.11523      1.02220     12.22207        -0.000968     -0.001476      0.000714
     -5.83355     -1.31939      7.21973         0.000764     -0.000079     -0.000147
     -1.69270      6.01001      7.14975         0.002789     -0.001698      0.002530
      3.40466      1.22476      3.50516         0.001209     -0.001711      0.004588
      3.72950      0.90149      6.57212         0.002192     -0.002296     -0.001264
      4.57399      3.38612      6.99566         0.000075     -0.000585      0.000285
     -4.59651     -1.82870      8.14571         0.000039      0.001177      0.001978
     -1.84842     -0.27036      8.20227         0.000977      0.000414      0.002237
     -1.84979     -0.32847     11.35945         0.001510     -0.000970      0.000050
     -0.65055      5.03338      6.36390         0.001783     -0.001634     -0.000286
     -0.60726      1.97825      6.46314         0.004392     -0.002406      0.001125
     -0.56417      1.98312      3.35128         0.004453     -0.000106     -0.002445
      0.73271     -1.93610      8.23150         0.000030     -0.001417      0.000815
      0.76350     -1.94098     11.44900         0.001218     -0.000904      0.000517
      0.92202     -4.98867      8.31457         0.000792     -0.000920      0.001558
      2.12642      0.27119      3.36460         0.000933      0.000547     -0.000361
      4.97111      1.88385      6.45345         0.001702     -0.000548     -0.000324
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26860686 eV

  ML energy  without entropy=     -320.26860686  ML energy(sigma->0) =     -320.26860686

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.91749708 E(eV): -.32026861E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1082  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01776   -14.87608   -12.36203     0.44796    -0.46976     0.37020
  in kB     -27.91397   -29.62316   -24.61686     0.89204    -0.93545     0.73720
  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.   -27.914     -29.623     -24.617       0.892      -0.935       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)
 -----------------------------------------------------------------------------------
      2.14984      0.27735      6.56928         0.002209     -0.000688      0.001750
     -4.29589      2.32347      9.16211        -0.000873     -0.007870     -0.011199
      1.16530     -1.81013      4.83651        -0.026577      0.015521     -0.001346
      0.15403     -1.58333      5.19867        -0.005915      0.008467     -0.001163
      1.13004     -2.21275      3.81963        -0.007305      0.003616     -0.000284
      1.66855     -2.51093      5.51110        -0.010133      0.001871      0.000214
     -5.04660     -1.76103      9.70687        -0.001739      0.000681      0.000529
     -4.19192     -3.36996      7.79332         0.000847      0.000933      0.001180
     -3.33164     -0.85040      7.88925        -0.000181      0.001249      0.002693
     -1.68559      0.08278      9.79057         0.002093      0.001460      0.000686
     -1.71699      1.33385      2.42585         0.000676      0.000549      0.000640
     -1.66217      1.09295      7.34324         0.001201     -0.001376     -0.000990
     -1.06651      1.91039      4.89258         0.006753     -0.004912     -0.000428
     -0.79473      3.53257      6.95902         0.000056     -0.001215     -0.001779
     -0.74151     -1.37900      7.76023        -0.000519     -0.001089      0.002129
     -0.51775     -1.05933     11.93874         0.000951     -0.000258      0.000241
     -4.62155      1.49120      9.87897         0.012326     -0.002845      0.000365
      0.78685     -3.48866      7.71556        -0.001540     -0.000974      0.000297
      0.87073      5.53295      6.62009         0.001837     -0.002171     -0.002768
      0.78772      1.11094      3.13246         0.002548      0.001535     -0.007800
      0.85481     -1.86088      9.84201         0.001522     -0.000901      0.000348
      0.90422      1.47096      6.62248         0.002789      0.001044      0.005594
      1.54436     -4.91733      9.80679         0.002069      0.000925      0.000296
      1.91728     -1.09032      7.57399        -0.000140     -0.001639     -0.000900
      1.96041     -0.55344      4.84850        -0.006828      0.002730      0.000151
     -2.11525      1.02218     12.22209        -0.000953     -0.001473      0.000718
     -5.83354     -1.31939      7.21973         0.000759     -0.000085     -0.000144
     -1.69265      6.00998      7.14979         0.002783     -0.001696      0.002521
      3.40467      1.22474      3.50523         0.001213     -0.001707      0.004565
      3.72954      0.90145      6.57210         0.002188     -0.002297     -0.001258
      4.57399      3.38611      6.99566         0.000071     -0.000588      0.000284
     -4.59651     -1.82869      8.14573         0.000033      0.001165      0.001976
     -1.84841     -0.27036      8.20229         0.000966      0.000415      0.002235
     -1.84978     -0.32848     11.35945         0.001508     -0.000964      0.000048
     -0.65053      5.03336      6.36390         0.001781     -0.001635     -0.000284
     -0.60722      1.97823      6.46315         0.004388     -0.002410      0.001141
     -0.56413      1.98312      3.35126         0.004452     -0.000114     -0.002442
      0.73271     -1.93611      8.23151         0.000031     -0.001419      0.000811
      0.76351     -1.94098     11.44901         0.001215     -0.000913      0.000512
      0.92203     -4.98868      8.31458         0.000802     -0.000920      0.001556
      2.12643      0.27120      3.36460         0.000939      0.000557     -0.000378
      4.97112      1.88385      6.45345         0.001696     -0.000556     -0.000315
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26866427 eV

  ML energy  without entropy=     -320.26866427  ML energy(sigma->0) =     -320.26866427

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.91913658 E(eV): -.32026866E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1083  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01747   -14.87592   -12.36104     0.44664    -0.46939     0.36994
  in kB     -27.91339   -29.62285   -24.61489     0.88942    -0.93472     0.73666
  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.   -27.913     -29.623     -24.615       0.889      -0.935       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)
 -----------------------------------------------------------------------------------
      2.14986      0.27734      6.56930         0.002206     -0.000692      0.001756
     -4.29592      2.32330      9.16187        -0.000829     -0.007841     -0.011160
      1.16474     -1.80980      4.83648        -0.026551      0.015535     -0.001353
      0.15352     -1.58261      5.19858        -0.005908      0.008470     -0.001170
      1.12942     -2.21244      3.81960        -0.007294      0.003618     -0.000285
      1.66769     -2.51078      5.51112        -0.010129      0.001878      0.000215
     -5.04663     -1.76102      9.70687        -0.001738      0.000669      0.000530
     -4.19191     -3.36994      7.79334         0.000841      0.000927      0.001175
     -3.33164     -0.85038      7.88929        -0.000183      0.001240      0.002692
     -1.68556      0.08281      9.79059         0.002084      0.001465      0.000685
     -1.71698      1.33386      2.42586         0.000670      0.000544      0.000649
     -1.66215      1.09293      7.34322         0.001185     -0.001375     -0.000994
     -1.06640      1.91031      4.89257         0.006766     -0.004915     -0.000422
     -0.79473      3.53255      6.95899         0.000061     -0.001215     -0.001773
     -0.74152     -1.37902      7.76027        -0.000517     -0.001083      0.002133
     -0.51773     -1.05933     11.93875         0.000948     -0.000263      0.000233
     -4.62134      1.49115      9.87898         0.012269     -0.002822      0.000335
      0.78682     -3.48868      7.71557        -0.001538     -0.000975      0.000296
      0.87076      5.53292      6.62005         0.001831     -0.002160     -0.002763
      0.78776      1.11097      3.13234         0.002548      0.001533     -0.007805
      0.85483     -1.86090      9.84202         0.001526     -0.000905      0.000345
      0.90427      1.47098      6.62257         0.002780      0.001031      0.005620
      1.54440     -4.91731      9.80679         0.002064      0.000917      0.000299
      1.91728     -1.09034      7.57398        -0.000136     -0.001648     -0.000905
      1.96030     -0.55340      4.84850        -0.006812      0.002744      0.000146
     -2.11526      1.02216     12.22210        -0.000939     -0.001470      0.000722
     -5.83353     -1.31939      7.21973         0.000754     -0.000091     -0.000141
     -1.69261      6.00996      7.14983         0.002777     -0.001695      0.002513
      3.40469      1.22471      3.50531         0.001217     -0.001703      0.004542
      3.72957      0.90141      6.57208         0.002185     -0.002299     -0.001251
      4.57399      3.38610      6.99567         0.000066     -0.000592      0.000283
     -4.59651     -1.82868      8.14575         0.000027      0.001152      0.001974
     -1.84840     -0.27035      8.20231         0.000955      0.000416      0.002233
     -1.84977     -0.32849     11.35945         0.001507     -0.000959      0.000047
     -0.65052      5.03335      6.36390         0.001779     -0.001637     -0.000283
     -0.60718      1.97821      6.46316         0.004383     -0.002413      0.001158
     -0.56409      1.98312      3.35123         0.004451     -0.000122     -0.002438
      0.73271     -1.93613      8.23152         0.000033     -0.001422      0.000807
      0.76352     -1.94099     11.44901         0.001212     -0.000922      0.000506
      0.92203     -4.98869      8.31460         0.000813     -0.000921      0.001554
      2.12643      0.27120      3.36460         0.000945      0.000566     -0.000396
      4.97114      1.88384      6.45345         0.001691     -0.000564     -0.000307
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26872161 eV

  ML energy  without entropy=     -320.26872161  ML energy(sigma->0) =     -320.26872161

      MLFF:  cpu time      0.0098: real time      0.0196
     LOOP+:  cpu time      0.0098: real time      0.0196

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.92077600 E(eV): -.32026872E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1084  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01717   -14.87576   -12.36004     0.44533    -0.46903     0.36966
  in kB     -27.91280   -29.62253   -24.61291     0.88681    -0.93399     0.73612
  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.   -27.913     -29.622     -24.613       0.887      -0.934       0.736
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.14988      0.27733      6.56932         0.002203     -0.000696      0.001763
     -4.29594      2.32313      9.16163        -0.000786     -0.007812     -0.011121
      1.16417     -1.80948      4.83645        -0.026526      0.015548     -0.001360
      0.15302     -1.58189      5.19848        -0.005902      0.008473     -0.001176
      1.12879     -2.21214      3.81958        -0.007282      0.003620     -0.000286
      1.66683     -2.51062      5.51114        -0.010125      0.001884      0.000216
     -5.04666     -1.76101      9.70688        -0.001736      0.000658      0.000530
     -4.19190     -3.36993      7.79336         0.000836      0.000920      0.001170
     -3.33164     -0.85036      7.88933        -0.000185      0.001230      0.002691
     -1.68552      0.08283      9.79060         0.002076      0.001469      0.000684
     -1.71697      1.33387      2.42587         0.000663      0.000538      0.000659
     -1.66213      1.09291      7.34321         0.001169     -0.001374     -0.000997
     -1.06630      1.91024      4.89257         0.006779     -0.004918     -0.000417
     -0.79473      3.53253      6.95896         0.000067     -0.001215     -0.001767
     -0.74152     -1.37904      7.76030        -0.000515     -0.001078      0.002136
     -0.51772     -1.05934     11.93875         0.000945     -0.000268      0.000226
     -4.62114      1.49110      9.87899         0.012212     -0.002799      0.000306
      0.78680     -3.48869      7.71557        -0.001537     -0.000976      0.000295
      0.87079      5.53288      6.62000         0.001825     -0.002149     -0.002759
      0.78780      1.11099      3.13222         0.002547      0.001531     -0.007809
      0.85486     -1.86091      9.84203         0.001530     -0.000910      0.000343
      0.90431      1.47100      6.62266         0.002771      0.001019      0.005646
      1.54443     -4.91730      9.80680         0.002059      0.000908      0.000302
      1.91728     -1.09037      7.57396        -0.000132     -0.001657     -0.000911
      1.96019     -0.55336      4.84851        -0.006797      0.002758      0.000142
     -2.11528      1.02213     12.22211        -0.000924     -0.001467      0.000725
     -5.83351     -1.31939      7.21973         0.000749     -0.000096     -0.000139
     -1.69256      6.00993      7.14987         0.002771     -0.001693      0.002505
      3.40471      1.22468      3.50538         0.001222     -0.001698      0.004518
      3.72961      0.90138      6.57206         0.002181     -0.002300     -0.001245
      4.57400      3.38609      6.99567         0.000062     -0.000595      0.000282
     -4.59651     -1.82867      8.14577         0.000021      0.001140      0.001972
     -1.84839     -0.27035      8.20233         0.000945      0.000416      0.002232
     -1.84975     -0.32850     11.35945         0.001506     -0.000953      0.000045
     -0.65050      5.03333      6.36389         0.001777     -0.001638     -0.000282
     -0.60714      1.97819      6.46317         0.004378     -0.002417      0.001174
     -0.56405      1.98312      3.35121         0.004450     -0.000130     -0.002435
      0.73271     -1.93614      8.23153         0.000035     -0.001425      0.000802
      0.76353     -1.94100     11.44902         0.001208     -0.000930      0.000501
      0.92204     -4.98869      8.31461         0.000824     -0.000921      0.001552
      2.12644      0.27121      3.36459         0.000952      0.000575     -0.000413
      4.97115      1.88384      6.45344         0.001686     -0.000572     -0.000300
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26877888 eV

  ML energy  without entropy=     -320.26877888  ML energy(sigma->0) =     -320.26877888

      MLFF:  cpu time      0.0108: real time      0.0121
     LOOP+:  cpu time      0.0108: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.92241533 E(eV): -.32026878E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1085  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01687   -14.87559   -12.35905     0.44403    -0.46867     0.36939
  in kB     -27.91219   -29.62218   -24.61093     0.88421    -0.93327     0.73557
  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.   -27.912     -29.622     -24.611       0.884      -0.933       0.736
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.14990      0.27733      6.56933         0.002200     -0.000699      0.001769
     -4.29596      2.32296      9.16139        -0.000744     -0.007783     -0.011083
      1.16361     -1.80915      4.83643        -0.026501      0.015562     -0.001367
      0.15251     -1.58118      5.19838        -0.005896      0.008475     -0.001183
      1.12817     -2.21183      3.81956        -0.007271      0.003621     -0.000287
      1.66597     -2.51047      5.51116        -0.010121      0.001890      0.000217
     -5.04669     -1.76099      9.70689        -0.001735      0.000647      0.000530
     -4.19188     -3.36991      7.79338         0.000830      0.000914      0.001165
     -3.33165     -0.85034      7.88938        -0.000187      0.001221      0.002690
     -1.68549      0.08285      9.79061         0.002067      0.001473      0.000683
     -1.71696      1.33388      2.42588         0.000657      0.000533      0.000668
     -1.66211      1.09288      7.34319         0.001152     -0.001373     -0.001001
     -1.06619      1.91016      4.89256         0.006792     -0.004921     -0.000412
     -0.79473      3.53251      6.95893         0.000072     -0.001215     -0.001760
     -0.74153     -1.37906      7.76033        -0.000513     -0.001072      0.002140
     -0.51770     -1.05934     11.93876         0.000942     -0.000273      0.000218
     -4.62094      1.49105      9.87900         0.012156     -0.002777      0.000277
      0.78677     -3.48871      7.71558        -0.001535     -0.000978      0.000294
      0.87082      5.53285      6.61996         0.001819     -0.002139     -0.002754
      0.78784      1.11102      3.13209         0.002547      0.001530     -0.007814
      0.85488     -1.86093      9.84203         0.001534     -0.000914      0.000340
      0.90436      1.47102      6.62275         0.002762      0.001006      0.005672
      1.54446     -4.91728      9.80680         0.002055      0.000900      0.000306
      1.91728     -1.09039      7.57395        -0.000127     -0.001667     -0.000916
      1.96008     -0.55332      4.84851        -0.006782      0.002772      0.000138
     -2.11530      1.02211     12.22212        -0.000909     -0.001463      0.000729
     -5.83350     -1.31939      7.21972         0.000745     -0.000102     -0.000136
     -1.69252      6.00990      7.14991         0.002765     -0.001692      0.002497
      3.40473      1.22465      3.50545         0.001226     -0.001694      0.004496
      3.72964      0.90134      6.57204         0.002177     -0.002301     -0.001240
      4.57400      3.38608      6.99568         0.000057     -0.000599      0.000281
     -4.59651     -1.82866      8.14578         0.000016      0.001128      0.001970
     -1.84838     -0.27034      8.20235         0.000935      0.000417      0.002230
     -1.84974     -0.32851     11.35945         0.001505     -0.000948      0.000044
     -0.65048      5.03332      6.36389         0.001775     -0.001639     -0.000281
     -0.60710      1.97817      6.46318         0.004373     -0.002420      0.001191
     -0.56401      1.98312      3.35119         0.004448     -0.000138     -0.002432
      0.73271     -1.93615      8.23154         0.000036     -0.001427      0.000798
      0.76354     -1.94101     11.44902         0.001205     -0.000939      0.000496
      0.92205     -4.98870      8.31463         0.000835     -0.000921      0.001550
      2.12645      0.27121      3.36459         0.000958      0.000584     -0.000430
      4.97117      1.88383      6.45344         0.001681     -0.000580     -0.000292
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26883608 eV

  ML energy  without entropy=     -320.26883608  ML energy(sigma->0) =     -320.26883608

      MLFF:  cpu time      0.0108: real time      0.0122
     LOOP+:  cpu time      0.0108: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.92405459 E(eV): -.32026884E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1086  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01655   -14.87540   -12.35805     0.44273    -0.46830     0.36911
  in kB     -27.91157   -29.62181   -24.60895     0.88163    -0.93254     0.73501
  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.   -27.911     -29.622     -24.609       0.882      -0.933       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)
 -----------------------------------------------------------------------------------
      2.14992      0.27732      6.56935         0.002197     -0.000703      0.001775
     -4.29598      2.32279      9.16115        -0.000703     -0.007756     -0.011046
      1.16304     -1.80882      4.83640        -0.026476      0.015575     -0.001373
      0.15201     -1.58046      5.19829        -0.005889      0.008478     -0.001189
      1.12755     -2.21152      3.81953        -0.007259      0.003623     -0.000288
      1.66511     -2.51031      5.51118        -0.010118      0.001897      0.000218
     -5.04672     -1.76098      9.70690        -0.001733      0.000637      0.000530
     -4.19187     -3.36990      7.79340         0.000824      0.000908      0.001160
     -3.33165     -0.85032      7.88942        -0.000189      0.001212      0.002689
     -1.68546      0.08287      9.79062         0.002059      0.001477      0.000682
     -1.71695      1.33389      2.42589         0.000650      0.000528      0.000677
     -1.66209      1.09286      7.34318         0.001137     -0.001372     -0.001004
     -1.06608      1.91008      4.89255         0.006805     -0.004924     -0.000406
     -0.79473      3.53249      6.95891         0.000077     -0.001214     -0.001754
     -0.74154     -1.37907      7.76037        -0.000512     -0.001067      0.002143
     -0.51769     -1.05934     11.93876         0.000938     -0.000278      0.000211
     -4.62075      1.49101      9.87900         0.012100     -0.002755      0.000249
      0.78675     -3.48872      7.71558        -0.001533     -0.000979      0.000293
      0.87085      5.53281      6.61991         0.001813     -0.002129     -0.002750
      0.78788      1.11104      3.13197         0.002546      0.001528     -0.007818
      0.85491     -1.86094      9.84204         0.001539     -0.000919      0.000338
      0.90440      1.47103      6.62283         0.002753      0.000994      0.005697
      1.54450     -4.91727      9.80681         0.002051      0.000892      0.000309
      1.91727     -1.09042      7.57394        -0.000123     -0.001675     -0.000921
      1.95997     -0.55327      4.84851        -0.006767      0.002785      0.000133
     -2.11531      1.02209     12.22213        -0.000895     -0.001460      0.000733
     -5.83349     -1.31939      7.21972         0.000740     -0.000107     -0.000134
     -1.69247      6.00988      7.14995         0.002759     -0.001691      0.002489
      3.40475      1.22463      3.50553         0.001230     -0.001690      0.004473
      3.72968      0.90131      6.57202         0.002173     -0.002303     -0.001234
      4.57400      3.38607      6.99568         0.000053     -0.000602      0.000279
     -4.59651     -1.82865      8.14580         0.000010      0.001116      0.001968
     -1.84837     -0.27034      8.20237         0.000924      0.000418      0.002229
     -1.84973     -0.32851     11.35945         0.001504     -0.000943      0.000042
     -0.65047      5.03330      6.36389         0.001773     -0.001640     -0.000280
     -0.60706      1.97815      6.46318         0.004369     -0.002424      0.001207
     -0.56397      1.98312      3.35117         0.004447     -0.000146     -0.002429
      0.73271     -1.93617      8.23154         0.000038     -0.001429      0.000794
      0.76355     -1.94102     11.44903         0.001202     -0.000947      0.000491
      0.92206     -4.98871      8.31464         0.000845     -0.000921      0.001548
      2.12646      0.27122      3.36459         0.000965      0.000593     -0.000448
      4.97118      1.88383      6.45344         0.001676     -0.000588     -0.000284
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26889321 eV

  ML energy  without entropy=     -320.26889321  ML energy(sigma->0) =     -320.26889321

      MLFF:  cpu time      0.0162: real time      0.0165
     LOOP+:  cpu time      0.0162: real time      0.0165

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.92569377 E(eV): -.32026889E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1087  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01623   -14.87521   -12.35706     0.44144    -0.46794     0.36882
  in kB     -27.91092   -29.62142   -24.60697     0.87906    -0.93182     0.73445
  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.   -27.911     -29.621     -24.607       0.879      -0.932       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)
 -----------------------------------------------------------------------------------
      2.14994      0.27732      6.56936         0.002194     -0.000706      0.001781
     -4.29600      2.32262      9.16091        -0.000662     -0.007729     -0.011009
      1.16248     -1.80849      4.83637        -0.026452      0.015589     -0.001379
      0.15151     -1.57974      5.19819        -0.005883      0.008481     -0.001195
      1.12692     -2.21122      3.81951        -0.007248      0.003625     -0.000290
      1.66425     -2.51015      5.51119        -0.010114      0.001903      0.000219
     -5.04674     -1.76097      9.70691        -0.001732      0.000626      0.000530
     -4.19186     -3.36988      7.79342         0.000819      0.000902      0.001155
     -3.33165     -0.85030      7.88946        -0.000191      0.001204      0.002688
     -1.68542      0.08290      9.79063         0.002050      0.001482      0.000681
     -1.71694      1.33389      2.42590         0.000644      0.000523      0.000686
     -1.66207      1.09284      7.34316         0.001121     -0.001371     -0.001007
     -1.06598      1.91000      4.89255         0.006818     -0.004927     -0.000401
     -0.79473      3.53247      6.95888         0.000082     -0.001214     -0.001748
     -0.74155     -1.37909      7.76040        -0.000510     -0.001061      0.002147
     -0.51767     -1.05935     11.93877         0.000935     -0.000283      0.000204
     -4.62055      1.49096      9.87901         0.012046     -0.002734      0.000221
      0.78673     -3.48874      7.71559        -0.001532     -0.000980      0.000291
      0.87088      5.53278      6.61987         0.001808     -0.002118     -0.002746
      0.78792      1.11107      3.13184         0.002546      0.001526     -0.007822
      0.85493     -1.86096      9.84204         0.001543     -0.000923      0.000336
      0.90445      1.47105      6.62292         0.002745      0.000981      0.005722
      1.54453     -4.91725      9.80681         0.002046      0.000884      0.000312
      1.91727     -1.09044      7.57392        -0.000119     -0.001684     -0.000926
      1.95986     -0.55323      4.84851        -0.006752      0.002799      0.000129
     -2.11533      1.02206     12.22214        -0.000881     -0.001457      0.000736
     -5.83348     -1.31940      7.21972         0.000735     -0.000113     -0.000131
     -1.69243      6.00985      7.14999         0.002753     -0.001689      0.002481
      3.40477      1.22460      3.50560         0.001234     -0.001686      0.004451
      3.72971      0.90127      6.57200         0.002170     -0.002304     -0.001228
      4.57400      3.38606      6.99569         0.000049     -0.000606      0.000278
     -4.59650     -1.82864      8.14582         0.000004      0.001104      0.001966
     -1.84836     -0.27034      8.20239         0.000914      0.000419      0.002227
     -1.84971     -0.32852     11.35945         0.001502     -0.000937      0.000041
     -0.65045      5.03329      6.36389         0.001771     -0.001641     -0.000278
     -0.60702      1.97812      6.46320         0.004364     -0.002427      0.001223
     -0.56393      1.98312      3.35114         0.004446     -0.000154     -0.002426
      0.73271     -1.93618      8.23155         0.000040     -0.001432      0.000790
      0.76356     -1.94102     11.44903         0.001199     -0.000955      0.000486
      0.92206     -4.98872      8.31465         0.000856     -0.000922      0.001546
      2.12647      0.27122      3.36458         0.000971      0.000602     -0.000464
      4.97120      1.88382      6.45343         0.001671     -0.000595     -0.000277
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26895028 eV

  ML energy  without entropy=     -320.26895028  ML energy(sigma->0) =     -320.26895028

      MLFF:  cpu time      0.0163: real time      0.0250
     LOOP+:  cpu time      0.0163: real time      0.0250

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.92733286 E(eV): -.32026895E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1088  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01591   -14.87504   -12.35607     0.44018    -0.46759     0.36854
  in kB     -27.91029   -29.62109   -24.60499     0.87654    -0.93112     0.73388
  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.   -27.910     -29.621     -24.605       0.876      -0.931       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)
 -----------------------------------------------------------------------------------
      2.14996      0.27731      6.56938         0.002191     -0.000710      0.001787
     -4.29602      2.32245      9.16067        -0.000622     -0.007702     -0.010973
      1.16191     -1.80816      4.83634        -0.026424      0.015596     -0.001387
      0.15100     -1.57902      5.19809        -0.005877      0.008484     -0.001201
      1.12630     -2.21091      3.81948        -0.007237      0.003626     -0.000290
      1.66338     -2.50999      5.51121        -0.010110      0.001910      0.000220
     -5.04677     -1.76096      9.70692        -0.001730      0.000615      0.000531
     -4.19184     -3.36987      7.79343         0.000813      0.000896      0.001150
     -3.33166     -0.85028      7.88950        -0.000192      0.001195      0.002688
     -1.68539      0.08292      9.79064         0.002042      0.001486      0.000680
     -1.71692      1.33390      2.42591         0.000638      0.000517      0.000695
     -1.66205      1.09282      7.34314         0.001105     -0.001371     -0.001010
     -1.06587      1.90992      4.89254         0.006830     -0.004930     -0.000396
     -0.79473      3.53245      6.95885         0.000087     -0.001214     -0.001742
     -0.74156     -1.37911      7.76044        -0.000508     -0.001056      0.002151
     -0.51766     -1.05935     11.93877         0.000932     -0.000288      0.000196
     -4.62035      1.49092      9.87902         0.011991     -0.002712      0.000195
      0.78670     -3.48875      7.71559        -0.001530     -0.000981      0.000290
      0.87091      5.53274      6.61982         0.001802     -0.002108     -0.002742
      0.78796      1.11109      3.13172         0.002545      0.001525     -0.007827
      0.85495     -1.86097      9.84205         0.001547     -0.000927      0.000333
      0.90449      1.47107      6.62301         0.002736      0.000969      0.005747
      1.54456     -4.91724      9.80682         0.002042      0.000876      0.000315
      1.91727     -1.09047      7.57391        -0.000115     -0.001693     -0.000931
      1.95975     -0.55319      4.84852        -0.006737      0.002812      0.000125
     -2.11534      1.02204     12.22215        -0.000867     -0.001454      0.000739
     -5.83346     -1.31940      7.21972         0.000731     -0.000118     -0.000128
     -1.69238      6.00982      7.15003         0.002747     -0.001688      0.002473
      3.40479      1.22457      3.50567         0.001238     -0.001681      0.004429
      3.72975      0.90123      6.57198         0.002166     -0.002305     -0.001222
      4.57400      3.38605      6.99569         0.000045     -0.000609      0.000277
     -4.59650     -1.82863      8.14584        -0.000001      0.001093      0.001964
     -1.84835     -0.27033      8.20241         0.000904      0.000420      0.002226
     -1.84970     -0.32853     11.35945         0.001501     -0.000932      0.000039
     -0.65043      5.03327      6.36388         0.001769     -0.001643     -0.000277
     -0.60698      1.97810      6.46321         0.004360     -0.002430      0.001238
     -0.56388      1.98312      3.35112         0.004445     -0.000162     -0.002423
      0.73271     -1.93619      8.23156         0.000038     -0.001428      0.000787
      0.76357     -1.94103     11.44904         0.001196     -0.000963      0.000481
      0.92207     -4.98873      8.31467         0.000866     -0.000922      0.001544
      2.12648      0.27123      3.36458         0.000977      0.000611     -0.000481
      4.97122      1.88382      6.45343         0.001666     -0.000603     -0.000269
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26900729 eV

  ML energy  without entropy=     -320.26900729  ML energy(sigma->0) =     -320.26900729

      MLFF:  cpu time      0.0182: real time      0.0226
     LOOP+:  cpu time      0.0182: real time      0.0226

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.92897189 E(eV): -.32026901E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1089  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01557   -14.87482   -12.35507     0.43890    -0.46722     0.36825
  in kB     -27.90961   -29.62066   -24.60300     0.87400    -0.93040     0.73330
  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.   -27.909     -29.621     -24.603       0.874      -0.930       0.733
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.14998      0.27730      6.56940         0.002188     -0.000713      0.001792
     -4.29604      2.32229      9.16043        -0.000583     -0.007677     -0.010937
      1.16135     -1.80783      4.83631        -0.026401      0.015610     -0.001393
      0.15050     -1.57830      5.19799        -0.005871      0.008486     -0.001208
      1.12568     -2.21060      3.81946        -0.007226      0.003628     -0.000292
      1.66252     -2.50983      5.51123        -0.010106      0.001916      0.000222
     -5.04680     -1.76095      9.70692        -0.001729      0.000605      0.000531
     -4.19183     -3.36985      7.79345         0.000808      0.000890      0.001146
     -3.33166     -0.85026      7.88955        -0.000194      0.001186      0.002687
     -1.68536      0.08294      9.79065         0.002033      0.001490      0.000678
     -1.71691      1.33391      2.42592         0.000632      0.000512      0.000704
     -1.66203      1.09280      7.34313         0.001090     -0.001370     -0.001014
     -1.06576      1.90984      4.89253         0.006843     -0.004933     -0.000391
     -0.79473      3.53243      6.95882         0.000092     -0.001213     -0.001736
     -0.74157     -1.37913      7.76047        -0.000506     -0.001050      0.002154
     -0.51764     -1.05936     11.93877         0.000929     -0.000293      0.000189
     -4.62015      1.49087      9.87902         0.011937     -0.002692      0.000169
      0.78668     -3.48877      7.71560        -0.001529     -0.000982      0.000289
      0.87094      5.53271      6.61978         0.001797     -0.002098     -0.002737
      0.78801      1.11111      3.13159         0.002545      0.001523     -0.007831
      0.85498     -1.86098      9.84205         0.001551     -0.000932      0.000331
      0.90454      1.47108      6.62310         0.002727      0.000957      0.005772
      1.54460     -4.91722      9.80682         0.002038      0.000868      0.000318
      1.91727     -1.09050      7.57389        -0.000111     -0.001701     -0.000937
      1.95964     -0.55314      4.84852        -0.006723      0.002825      0.000121
     -2.11536      1.02202     12.22216        -0.000853     -0.001451      0.000743
     -5.83345     -1.31940      7.21971         0.000727     -0.000123     -0.000126
     -1.69234      6.00979      7.15007         0.002741     -0.001687      0.002465
      3.40481      1.22455      3.50575         0.001242     -0.001677      0.004407
      3.72978      0.90120      6.57196         0.002162     -0.002306     -0.001217
      4.57400      3.38605      6.99570         0.000041     -0.000612      0.000276
     -4.59650     -1.82862      8.14586        -0.000007      0.001081      0.001962
     -1.84834     -0.27033      8.20243         0.000894      0.000421      0.002224
     -1.84968     -0.32854     11.35945         0.001500     -0.000927      0.000038
     -0.65042      5.03326      6.36388         0.001767     -0.001644     -0.000276
     -0.60694      1.97808      6.46322         0.004355     -0.002434      0.001254
     -0.56384      1.98312      3.35110         0.004443     -0.000170     -0.002420
      0.73271     -1.93620      8.23156         0.000040     -0.001431      0.000783
      0.76358     -1.94104     11.44904         0.001193     -0.000971      0.000476
      0.92208     -4.98874      8.31468         0.000876     -0.000922      0.001542
      2.12648      0.27123      3.36458         0.000984      0.000620     -0.000498
      4.97123      1.88381      6.45343         0.001662     -0.000610     -0.000262
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26906423 eV

  ML energy  without entropy=     -320.26906423  ML energy(sigma->0) =     -320.26906423

      MLFF:  cpu time      0.0159: real time      0.0204
     LOOP+:  cpu time      0.0159: real time      0.0204

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.93061083 E(eV): -.32026906E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1090  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01523   -14.87460   -12.35407     0.43763    -0.46686     0.36795
  in kB     -27.90892   -29.62022   -24.60101     0.87147    -0.92968     0.73271
  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.   -27.909     -29.620     -24.601       0.871      -0.930       0.733
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.15001      0.27730      6.56941         0.002185     -0.000716      0.001798
     -4.29606      2.32212      9.16020        -0.000545     -0.007651     -0.010902
      1.16078     -1.80750      4.83628        -0.026377      0.015624     -0.001399
      0.15000     -1.57758      5.19789        -0.005864      0.008489     -0.001214
      1.12506     -2.21029      3.81944        -0.007214      0.003629     -0.000293
      1.66166     -2.50967      5.51125        -0.010103      0.001922      0.000224
     -5.04683     -1.76094      9.70693        -0.001727      0.000594      0.000531
     -4.19182     -3.36984      7.79347         0.000802      0.000884      0.001141
     -3.33166     -0.85024      7.88959        -0.000196      0.001177      0.002686
     -1.68532      0.08297      9.79066         0.002025      0.001494      0.000677
     -1.71690      1.33392      2.42593         0.000626      0.000507      0.000713
     -1.66201      1.09277      7.34311         0.001074     -0.001369     -0.001017
     -1.06565      1.90977      4.89253         0.006855     -0.004936     -0.000386
     -0.79472      3.53241      6.95879         0.000097     -0.001213     -0.001730
     -0.74157     -1.37914      7.76050        -0.000505     -0.001045      0.002158
     -0.51763     -1.05936     11.93878         0.000926     -0.000298      0.000182
     -4.61996      1.49083      9.87903         0.011884     -0.002671      0.000143
      0.78665     -3.48878      7.71560        -0.001527     -0.000982      0.000288
      0.87097      5.53267      6.61974         0.001791     -0.002088     -0.002733
      0.78805      1.11114      3.13147         0.002544      0.001521     -0.007835
      0.85500     -1.86100      9.84206         0.001555     -0.000936      0.000329
      0.90458      1.47110      6.62319         0.002719      0.000945      0.005796
      1.54463     -4.91721      9.80683         0.002034      0.000860      0.000321
      1.91726     -1.09052      7.57388        -0.000107     -0.001710     -0.000942
      1.95954     -0.55310      4.84852        -0.006708      0.002838      0.000117
     -2.11537      1.02199     12.22218        -0.000839     -0.001448      0.000746
     -5.83344     -1.31940      7.21971         0.000722     -0.000128     -0.000123
     -1.69230      6.00977      7.15011         0.002735     -0.001685      0.002458
      3.40483      1.22452      3.50582         0.001246     -0.001673      0.004385
      3.72982      0.90116      6.57194         0.002159     -0.002307     -0.001211
      4.57400      3.38604      6.99570         0.000038     -0.000615      0.000275
     -4.59650     -1.82861      8.14587        -0.000012      0.001069      0.001960
     -1.84833     -0.27033      8.20245         0.000885      0.000422      0.002223
     -1.84967     -0.32855     11.35945         0.001499     -0.000922      0.000036
     -0.65040      5.03324      6.36388         0.001765     -0.001645     -0.000275
     -0.60690      1.97806      6.46323         0.004351     -0.002437      0.001269
     -0.56380      1.98312      3.35108         0.004442     -0.000178     -0.002417
      0.73271     -1.93622      8.23157         0.000042     -0.001433      0.000779
      0.76360     -1.94105     11.44905         0.001191     -0.000979      0.000471
      0.92208     -4.98874      8.31470         0.000887     -0.000922      0.001540
      2.12649      0.27124      3.36457         0.000990      0.000629     -0.000514
      4.97125      1.88381      6.45343         0.001657     -0.000617     -0.000254
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26912111 eV

  ML energy  without entropy=     -320.26912111  ML energy(sigma->0) =     -320.26912111

      MLFF:  cpu time      0.0126: real time      0.0169
     LOOP+:  cpu time      0.0126: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.93224970 E(eV): -.32026912E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1091  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01487   -14.87437   -12.35308     0.43637    -0.46651     0.36765
  in kB     -27.90822   -29.61975   -24.59904     0.86895    -0.92897     0.73211
  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.   -27.908     -29.620     -24.599       0.869      -0.929       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)
 -----------------------------------------------------------------------------------
      2.15003      0.27729      6.56943         0.002182     -0.000720      0.001803
     -4.29608      2.32195      9.15996        -0.000508     -0.007627     -0.010868
      1.16022     -1.80717      4.83626        -0.026354      0.015638     -0.001405
      0.14950     -1.57685      5.19779        -0.005858      0.008492     -0.001220
      1.12444     -2.20998      3.81941        -0.007203      0.003630     -0.000294
      1.66080     -2.50951      5.51127        -0.010099      0.001928      0.000225
     -5.04685     -1.76093      9.70694        -0.001726      0.000584      0.000531
     -4.19180     -3.36982      7.79349         0.000796      0.000879      0.001136
     -3.33166     -0.85022      7.88963        -0.000198      0.001169      0.002685
     -1.68529      0.08299      9.79067         0.002017      0.001498      0.000676
     -1.71689      1.33393      2.42594         0.000619      0.000502      0.000722
     -1.66199      1.09275      7.34310         0.001059     -0.001368     -0.001020
     -1.06555      1.90969      4.89252         0.006868     -0.004939     -0.000381
     -0.79472      3.53239      6.95876         0.000101     -0.001213     -0.001724
     -0.74158     -1.37916      7.76054        -0.000503     -0.001039      0.002161
     -0.51761     -1.05936     11.93878         0.000923     -0.000303      0.000175
     -4.61976      1.49078      9.87903         0.011832     -0.002651      0.000118
      0.78663     -3.48880      7.71561        -0.001525     -0.000983      0.000287
      0.87099      5.53264      6.61969         0.001786     -0.002078     -0.002729
      0.78809      1.11116      3.13134         0.002544      0.001520     -0.007839
      0.85503     -1.86101      9.84206         0.001559     -0.000940      0.000327
      0.90463      1.47112      6.62328         0.002710      0.000933      0.005820
      1.54466     -4.91720      9.80683         0.002030      0.000852      0.000324
      1.91726     -1.09055      7.57386        -0.000103     -0.001718     -0.000947
      1.95943     -0.55306      4.84852        -0.006694      0.002850      0.000113
     -2.11539      1.02197     12.22219        -0.000825     -0.001445      0.000749
     -5.83343     -1.31940      7.21971         0.000718     -0.000133     -0.000121
     -1.69225      6.00974      7.15015         0.002730     -0.001684      0.002450
      3.40485      1.22449      3.50589         0.001249     -0.001669      0.004364
      3.72985      0.90112      6.57192         0.002155     -0.002308     -0.001206
      4.57400      3.38603      6.99570         0.000034     -0.000618      0.000274
     -4.59650     -1.82859      8.14589        -0.000018      0.001058      0.001958
     -1.84833     -0.27032      8.20247         0.000875      0.000423      0.002221
     -1.84966     -0.32856     11.35945         0.001498     -0.000917      0.000035
     -0.65039      5.03323      6.36388         0.001763     -0.001646     -0.000274
     -0.60686      1.97804      6.46324         0.004346     -0.002440      0.001285
     -0.56376      1.98312      3.35106         0.004441     -0.000186     -0.002414
      0.73271     -1.93623      8.23158         0.000044     -0.001436      0.000775
      0.76361     -1.94106     11.44905         0.001188     -0.000986      0.000466
      0.92209     -4.98875      8.31471         0.000897     -0.000923      0.001538
      2.12650      0.27124      3.36457         0.000996      0.000638     -0.000530
      4.97126      1.88380      6.45342         0.001653     -0.000624     -0.000247
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26917793 eV

  ML energy  without entropy=     -320.26917793  ML energy(sigma->0) =     -320.26917793

      MLFF:  cpu time      0.0123: real time      0.0139
     LOOP+:  cpu time      0.0123: real time      0.0139

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.93388849 E(eV): -.32026918E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1092  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01451   -14.87413   -12.35208     0.43511    -0.46615     0.36734
  in kB     -27.90750   -29.61927   -24.59705     0.86645    -0.92825     0.73150
  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.   -27.907     -29.619     -24.597       0.866      -0.928       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)
 -----------------------------------------------------------------------------------
      2.15005      0.27728      6.56945         0.002180     -0.000723      0.001809
     -4.29609      2.32179      9.15973        -0.000471     -0.007603     -0.010834
      1.15965     -1.80684      4.83623        -0.026330      0.015652     -0.001411
      0.14899     -1.57613      5.19769        -0.005852      0.008494     -0.001226
      1.12382     -2.20968      3.81939        -0.007192      0.003632     -0.000294
      1.65993     -2.50935      5.51129        -0.010096      0.001934      0.000226
     -5.04688     -1.76092      9.70695        -0.001725      0.000574      0.000531
     -4.19179     -3.36981      7.79351         0.000791      0.000873      0.001132
     -3.33167     -0.85020      7.88968        -0.000199      0.001160      0.002684
     -1.68526      0.08301      9.79068         0.002008      0.001503      0.000675
     -1.71688      1.33394      2.42595         0.000613      0.000497      0.000731
     -1.66197      1.09273      7.34308         0.001044     -0.001367     -0.001023
     -1.06544      1.90961      4.89251         0.006880     -0.004942     -0.000376
     -0.79472      3.53238      6.95874         0.000106     -0.001212     -0.001718
     -0.74159     -1.37918      7.76057        -0.000501     -0.001034      0.002165
     -0.51760     -1.05937     11.93878         0.000920     -0.000307      0.000168
     -4.61957      1.49074      9.87904         0.011779     -0.002631      0.000094
      0.78660     -3.48882      7.71561        -0.001524     -0.000984      0.000286
      0.87102      5.53260      6.61965         0.001781     -0.002068     -0.002725
      0.78813      1.11119      3.13122         0.002544      0.001518     -0.007843
      0.85505     -1.86103      9.84207         0.001564     -0.000944      0.000324
      0.90467      1.47113      6.62337         0.002702      0.000922      0.005844
      1.54469     -4.91718      9.80684         0.002026      0.000844      0.000327
      1.91726     -1.09058      7.57385        -0.000099     -0.001726     -0.000952
      1.95932     -0.55301      4.84853        -0.006680      0.002863      0.000109
     -2.11540      1.02195     12.22220        -0.000812     -0.001442      0.000753
     -5.83342     -1.31940      7.21971         0.000714     -0.000138     -0.000119
     -1.69221      6.00971      7.15019         0.002724     -0.001683      0.002443
      3.40487      1.22446      3.50596         0.001253     -0.001665      0.004342
      3.72989      0.90109      6.57190         0.002151     -0.002309     -0.001201
      4.57400      3.38602      6.99571         0.000030     -0.000622      0.000273
     -4.59650     -1.82858      8.14591        -0.000023      0.001047      0.001956
     -1.84832     -0.27032      8.20249         0.000865      0.000424      0.002220
     -1.84964     -0.32857     11.35945         0.001496     -0.000912      0.000033
     -0.65037      5.03321      6.36387         0.001761     -0.001647     -0.000273
     -0.60682      1.97801      6.46325         0.004342     -0.002443      0.001300
     -0.56372      1.98311      3.35103         0.004440     -0.000194     -0.002411
      0.73271     -1.93624      8.23159         0.000046     -0.001438      0.000770
      0.76362     -1.94107     11.44906         0.001185     -0.000994      0.000461
      0.92210     -4.98876      8.31473         0.000907     -0.000923      0.001536
      2.12651      0.27125      3.36457         0.001002      0.000646     -0.000546
      4.97128      1.88380      6.45342         0.001649     -0.000632     -0.000240
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26923469 eV

  ML energy  without entropy=     -320.26923469  ML energy(sigma->0) =     -320.26923469

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.93552721 E(eV): -.32026923E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1093  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01414   -14.87387   -12.35108     0.43386    -0.46579     0.36704
  in kB     -27.90676   -29.61877   -24.59506     0.86397    -0.92754     0.73089
  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.   -27.907     -29.619     -24.595       0.864      -0.928       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)
 -----------------------------------------------------------------------------------
      2.15007      0.27728      6.56946         0.002177     -0.000726      0.001814
     -4.29611      2.32162      9.15949        -0.000435     -0.007580     -0.010801
      1.15909     -1.80651      4.83620        -0.026306      0.015665     -0.001417
      0.14849     -1.57541      5.19759        -0.005847      0.008497     -0.001232
      1.12320     -2.20937      3.81936        -0.007181      0.003633     -0.000295
      1.65907     -2.50919      5.51130        -0.010092      0.001941      0.000227
     -5.04691     -1.76091      9.70696        -0.001723      0.000564      0.000531
     -4.19178     -3.36979      7.79353         0.000785      0.000867      0.001127
     -3.33167     -0.85018      7.88972        -0.000201      0.001152      0.002683
     -1.68522      0.08304      9.79070         0.002000      0.001507      0.000674
     -1.71687      1.33395      2.42596         0.000608      0.000492      0.000739
     -1.66196      1.09271      7.34306         0.001029     -0.001366     -0.001026
     -1.06533      1.90953      4.89251         0.006892     -0.004945     -0.000371
     -0.79472      3.53236      6.95871         0.000111     -0.001212     -0.001713
     -0.74160     -1.37919      7.76061        -0.000500     -0.001029      0.002168
     -0.51758     -1.05937     11.93879         0.000917     -0.000312      0.000161
     -4.61938      1.49069      9.87904         0.011728     -0.002612      0.000070
      0.78658     -3.48883      7.71562        -0.001522     -0.000984      0.000284
      0.87105      5.53257      6.61960         0.001775     -0.002059     -0.002721
      0.78817      1.11121      3.13109         0.002543      0.001516     -0.007847
      0.85508     -1.86104      9.84208         0.001568     -0.000948      0.000322
      0.90471      1.47115      6.62346         0.002693      0.000910      0.005867
      1.54473     -4.91717      9.80684         0.002022      0.000837      0.000330
      1.91726     -1.09060      7.57383        -0.000095     -0.001734     -0.000957
      1.95921     -0.55297      4.84853        -0.006665      0.002875      0.000105
     -2.11542      1.02192     12.22221        -0.000798     -0.001439      0.000756
     -5.83341     -1.31940      7.21970         0.000709     -0.000142     -0.000116
     -1.69216      6.00969      7.15023         0.002719     -0.001681      0.002436
      3.40489      1.22444      3.50603         0.001257     -0.001661      0.004321
      3.72992      0.90105      6.57188         0.002148     -0.002310     -0.001195
      4.57401      3.38601      6.99571         0.000027     -0.000625      0.000272
     -4.59650     -1.82857      8.14593        -0.000028      0.001035      0.001955
     -1.84831     -0.27031      8.20251         0.000855      0.000425      0.002219
     -1.84963     -0.32858     11.35945         0.001495     -0.000907      0.000032
     -0.65035      5.03320      6.36387         0.001759     -0.001648     -0.000272
     -0.60678      1.97799      6.46326         0.004337     -0.002446      0.001315
     -0.56368      1.98311      3.35101         0.004439     -0.000201     -0.002408
      0.73271     -1.93626      8.23159         0.000048     -0.001441      0.000766
      0.76363     -1.94107     11.44906         0.001183     -0.001001      0.000456
      0.92211     -4.98877      8.31474         0.000917     -0.000923      0.001534
      2.12652      0.27125      3.36456         0.001008      0.000655     -0.000562
      4.97129      1.88379      6.45342         0.001644     -0.000639     -0.000233
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26929139 eV

  ML energy  without entropy=     -320.26929139  ML energy(sigma->0) =     -320.26929139

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.93716586 E(eV): -.32026929E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1094  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01377   -14.87362   -12.35008     0.43262    -0.46543     0.36672
  in kB     -27.90601   -29.61826   -24.59307     0.86149    -0.92683     0.73027
  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.   -27.906     -29.618     -24.593       0.861      -0.927       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)
 -----------------------------------------------------------------------------------
      2.15009      0.27727      6.56948         0.002174     -0.000729      0.001819
     -4.29612      2.32146      9.15926        -0.000399     -0.007557     -0.010768
      1.15853     -1.80617      4.83617        -0.026282      0.015678     -0.001423
      0.14799     -1.57468      5.19748        -0.005841      0.008500     -0.001238
      1.12258     -2.20906      3.81934        -0.007170      0.003635     -0.000295
      1.65821     -2.50902      5.51132        -0.010089      0.001947      0.000229
     -5.04694     -1.76090      9.70697        -0.001722      0.000554      0.000531
     -4.19176     -3.36978      7.79355         0.000779      0.000861      0.001123
     -3.33167     -0.85016      7.88976        -0.000203      0.001143      0.002683
     -1.68519      0.08306      9.79071         0.001992      0.001511      0.000673
     -1.71686      1.33395      2.42597         0.000602      0.000487      0.000748
     -1.66194      1.09269      7.34305         0.001015     -0.001366     -0.001029
     -1.06522      1.90945      4.89250         0.006904     -0.004948     -0.000366
     -0.79472      3.53234      6.95868         0.000116     -0.001212     -0.001707
     -0.74161     -1.37921      7.76064        -0.000498     -0.001023      0.002172
     -0.51757     -1.05938     11.93879         0.000914     -0.000317      0.000154
     -4.61919      1.49065      9.87904         0.011677     -0.002593      0.000047
      0.78655     -3.48885      7.71562        -0.001520     -0.000985      0.000283
      0.87108      5.53254      6.61956         0.001770     -0.002049     -0.002717
      0.78821      1.11124      3.13097         0.002543      0.001515     -0.007851
      0.85510     -1.86106      9.84208         0.001572     -0.000952      0.000320
      0.90476      1.47116      6.62355         0.002685      0.000898      0.005891
      1.54476     -4.91715      9.80685         0.002019      0.000829      0.000333
      1.91726     -1.09063      7.57382        -0.000091     -0.001742     -0.000962
      1.95910     -0.55292      4.84853        -0.006651      0.002887      0.000101
     -2.11543      1.02190     12.22222        -0.000785     -0.001436      0.000759
     -5.83339     -1.31941      7.21970         0.000705     -0.000147     -0.000114
     -1.69212      6.00966      7.15027         0.002713     -0.001680      0.002428
      3.40491      1.22441      3.50611         0.001261     -0.001657      0.004301
      3.72996      0.90101      6.57186         0.002144     -0.002311     -0.001190
      4.57401      3.38600      6.99572         0.000023     -0.000628      0.000271
     -4.59650     -1.82856      8.14595        -0.000034      0.001024      0.001953
     -1.84830     -0.27031      8.20253         0.000846      0.000426      0.002217
     -1.84962     -0.32858     11.35945         0.001494     -0.000902      0.000030
     -0.65034      5.03318      6.36387         0.001757     -0.001649     -0.000271
     -0.60674      1.97797      6.46327         0.004333     -0.002449      0.001330
     -0.56364      1.98311      3.35099         0.004437     -0.000209     -0.002405
      0.73271     -1.93627      8.23160         0.000050     -0.001443      0.000762
      0.76364     -1.94108     11.44906         0.001180     -0.001008      0.000451
      0.92212     -4.98878      8.31475         0.000927     -0.000923      0.001532
      2.12653      0.27126      3.36456         0.001014      0.000663     -0.000577
      4.97131      1.88379      6.45342         0.001640     -0.000646     -0.000226
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26934804 eV

  ML energy  without entropy=     -320.26934804  ML energy(sigma->0) =     -320.26934804

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.93880444 E(eV): -.32026935E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1095  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01338   -14.87335   -12.34908     0.43139    -0.46508     0.36641
  in kB     -27.90525   -29.61772   -24.59108     0.85903    -0.92612     0.72964
  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.   -27.905     -29.618     -24.591       0.859      -0.926       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)
 -----------------------------------------------------------------------------------
      2.15011      0.27726      6.56950         0.002172     -0.000732      0.001824
     -4.29613      2.32129      9.15902        -0.000364     -0.007535     -0.010736
      1.15796     -1.80584      4.83614        -0.026258      0.015690     -0.001429
      0.14749     -1.57396      5.19738        -0.005835      0.008503     -0.001244
      1.12197     -2.20875      3.81931        -0.007160      0.003636     -0.000296
      1.65735     -2.50886      5.51134        -0.010086      0.001954      0.000230
     -5.04697     -1.76089      9.70698        -0.001721      0.000544      0.000531
     -4.19175     -3.36976      7.79356         0.000774      0.000856      0.001118
     -3.33168     -0.85014      7.88981        -0.000205      0.001135      0.002682
     -1.68516      0.08309      9.79072         0.001984      0.001515      0.000672
     -1.71685      1.33396      2.42598         0.000596      0.000482      0.000756
     -1.66192      1.09266      7.34303         0.001000     -0.001365     -0.001032
     -1.06511      1.90937      4.89249         0.006916     -0.004951     -0.000361
     -0.79472      3.53232      6.95865         0.000120     -0.001211     -0.001702
     -0.74161     -1.37923      7.76068        -0.000496     -0.001018      0.002175
     -0.51755     -1.05938     11.93879         0.000911     -0.000321      0.000147
     -4.61899      1.49061      9.87905         0.011626     -0.002574      0.000025
      0.78653     -3.48886      7.71563        -0.001518     -0.000986      0.000282
      0.87111      5.53250      6.61952         0.001765     -0.002040     -0.002714
      0.78825      1.11126      3.13084         0.002542      0.001513     -0.007855
      0.85513     -1.86107      9.84209         0.001576     -0.000956      0.000318
      0.90480      1.47118      6.62365         0.002677      0.000887      0.005914
      1.54479     -4.91714      9.80685         0.002015      0.000822      0.000336
      1.91725     -1.09066      7.57380        -0.000087     -0.001750     -0.000966
      1.95900     -0.55288      4.84853        -0.006637      0.002900      0.000097
     -2.11544      1.02188     12.22224        -0.000772     -0.001433      0.000763
     -5.83338     -1.31941      7.21970         0.000701     -0.000152     -0.000111
     -1.69208      6.00963      7.15031         0.002708     -0.001679      0.002421
      3.40493      1.22438      3.50618         0.001265     -0.001652      0.004280
      3.72999      0.90097      6.57184         0.002141     -0.002312     -0.001185
      4.57401      3.38599      6.99572         0.000020     -0.000630      0.000270
     -4.59650     -1.82855      8.14596        -0.000039      0.001013      0.001951
     -1.84829     -0.27031      8.20255         0.000836      0.000427      0.002216
     -1.84960     -0.32859     11.35946         0.001493     -0.000897      0.000029
     -0.65032      5.03317      6.36387         0.001755     -0.001650     -0.000270
     -0.60670      1.97795      6.46328         0.004328     -0.002452      0.001344
     -0.56360      1.98311      3.35097         0.004436     -0.000217     -0.002402
      0.73272     -1.93628      8.23161         0.000052     -0.001445      0.000759
      0.76365     -1.94109     11.44907         0.001177     -0.001016      0.000446
      0.92212     -4.98879      8.31477         0.000937     -0.000922      0.001530
      2.12654      0.27126      3.36455         0.001020      0.000672     -0.000593
      4.97132      1.88378      6.45341         0.001636     -0.000652     -0.000219
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26940463 eV

  ML energy  without entropy=     -320.26940463  ML energy(sigma->0) =     -320.26940463

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.94044295 E(eV): -.32026940E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1096  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01299   -14.87307   -12.34808     0.43016    -0.46472     0.36609
  in kB     -27.90447   -29.61717   -24.58909     0.85658    -0.92541     0.72900
  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.   -27.904     -29.617     -24.589       0.856      -0.925       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)
 -----------------------------------------------------------------------------------
      2.15013      0.27726      6.56952         0.002169     -0.000734      0.001829
     -4.29614      2.32113      9.15879        -0.000330     -0.007513     -0.010704
      1.15740     -1.80551      4.83611        -0.026235      0.015703     -0.001434
      0.14699     -1.57324      5.19728        -0.005829      0.008506     -0.001250
      1.12135     -2.20844      3.81929        -0.007149      0.003637     -0.000297
      1.65648     -2.50870      5.51136        -0.010083      0.001960      0.000231
     -5.04699     -1.76088      9.70698        -0.001719      0.000535      0.000531
     -4.19174     -3.36975      7.79358         0.000768      0.000850      0.001114
     -3.33168     -0.85012      7.88985        -0.000206      0.001126      0.002681
     -1.68513      0.08311      9.79073         0.001976      0.001520      0.000671
     -1.71684      1.33397      2.42600         0.000590      0.000477      0.000764
     -1.66190      1.09264      7.34302         0.000986     -0.001364     -0.001035
     -1.06500      1.90929      4.89249         0.006927     -0.004955     -0.000356
     -0.79472      3.53230      6.95863         0.000125     -0.001211     -0.001697
     -0.74162     -1.37924      7.76071        -0.000495     -0.001013      0.002179
     -0.51754     -1.05939     11.93880         0.000908     -0.000326      0.000140
     -4.61880      1.49056      9.87905         0.011576     -0.002555      0.000003
      0.78650     -3.48888      7.71563        -0.001517     -0.000987      0.000281
      0.87114      5.53247      6.61947         0.001760     -0.002030     -0.002710
      0.78829      1.11129      3.13072         0.002542      0.001512     -0.007859
      0.85515     -1.86109      9.84209         0.001580     -0.000960      0.000315
      0.90484      1.47119      6.62374         0.002669      0.000876      0.005936
      1.54483     -4.91713      9.80686         0.002012      0.000814      0.000339
      1.91725     -1.09068      7.57379        -0.000083     -0.001757     -0.000971
      1.95889     -0.55283      4.84853        -0.006623      0.002912      0.000093
     -2.11546      1.02185     12.22225        -0.000759     -0.001431      0.000766
     -5.83337     -1.31941      7.21970         0.000697     -0.000156     -0.000109
     -1.69203      6.00961      7.15035         0.002702     -0.001678      0.002414
      3.40495      1.22436      3.50625         0.001268     -0.001648      0.004260
      3.73002      0.90094      6.57182         0.002138     -0.002313     -0.001180
      4.57401      3.38598      6.99573         0.000016     -0.000633      0.000269
     -4.59650     -1.82854      8.14598        -0.000044      0.001002      0.001949
     -1.84828     -0.27030      8.20257         0.000827      0.000428      0.002215
     -1.84959     -0.32860     11.35946         0.001491     -0.000892      0.000027
     -0.65031      5.03315      6.36386         0.001753     -0.001651     -0.000269
     -0.60666      1.97793      6.46329         0.004324     -0.002455      0.001359
     -0.56356      1.98311      3.35095         0.004435     -0.000224     -0.002399
      0.73272     -1.93629      8.23162         0.000054     -0.001446      0.000755
      0.76366     -1.94110     11.44907         0.001175     -0.001023      0.000441
      0.92213     -4.98879      8.31478         0.000946     -0.000922      0.001528
      2.12655      0.27127      3.36455         0.001026      0.000680     -0.000608
      4.97134      1.88378      6.45341         0.001632     -0.000659     -0.000212
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26946117 eV

  ML energy  without entropy=     -320.26946117  ML energy(sigma->0) =     -320.26946117

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.94208140 E(eV): -.32026946E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1097  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01259   -14.87279   -12.34708     0.42893    -0.46437     0.36576
  in kB     -27.90368   -29.61660   -24.58709     0.85415    -0.92470     0.72836
  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.   -27.904     -29.617     -24.587       0.854      -0.925       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)
 -----------------------------------------------------------------------------------
      2.15015      0.27725      6.56953         0.002167     -0.000737      0.001834
     -4.29616      2.32097      9.15856        -0.000297     -0.007493     -0.010673
      1.15684     -1.80517      4.83608        -0.026213      0.015716     -0.001440
      0.14649     -1.57251      5.19717        -0.005823      0.008509     -0.001256
      1.12074     -2.20813      3.81926        -0.007138      0.003638     -0.000297
      1.65562     -2.50853      5.51138        -0.010080      0.001966      0.000233
     -5.04702     -1.76087      9.70699        -0.001718      0.000525      0.000531
     -4.19172     -3.36974      7.79360         0.000763      0.000844      0.001109
     -3.33168     -0.85010      7.88989        -0.000208      0.001118      0.002680
     -1.68509      0.08313      9.79074         0.001968      0.001524      0.000670
     -1.71683      1.33398      2.42601         0.000584      0.000472      0.000772
     -1.66189      1.09262      7.34300         0.000972     -0.001363     -0.001038
     -1.06489      1.90921      4.89248         0.006939     -0.004958     -0.000352
     -0.79471      3.53228      6.95860         0.000129     -0.001211     -0.001691
     -0.74163     -1.37926      7.76074        -0.000493     -0.001008      0.002182
     -0.51752     -1.05939     11.93880         0.000905     -0.000330      0.000133
     -4.61861      1.49052      9.87905         0.011527     -0.002537     -0.000018
      0.78648     -3.48889      7.71563        -0.001515     -0.000987      0.000280
      0.87117      5.53244      6.61943         0.001755     -0.002021     -0.002706
      0.78833      1.11131      3.13059         0.002542      0.001510     -0.007863
      0.85518     -1.86110      9.84210         0.001584     -0.000963      0.000313
      0.90489      1.47121      6.62383         0.002661      0.000864      0.005959
      1.54486     -4.91711      9.80686         0.002008      0.000807      0.000342
      1.91725     -1.09071      7.57377        -0.000079     -0.001765     -0.000976
      1.95878     -0.55279      4.84854        -0.006609      0.002924      0.000089
     -2.11547      1.02183     12.22226        -0.000746     -0.001428      0.000769
     -5.83336     -1.31941      7.21970         0.000693     -0.000160     -0.000107
     -1.69199      6.00958      7.15039         0.002697     -0.001676      0.002407
      3.40497      1.22433      3.50632         0.001272     -0.001644      0.004239
      3.73006      0.90090      6.57180         0.002134     -0.002313     -0.001175
      4.57401      3.38597      6.99573         0.000013     -0.000636      0.000268
     -4.59650     -1.82853      8.14600        -0.000049      0.000991      0.001947
     -1.84828     -0.27030      8.20259         0.000817      0.000429      0.002213
     -1.84958     -0.32861     11.35946         0.001490     -0.000887      0.000026
     -0.65029      5.03314      6.36386         0.001751     -0.001652     -0.000268
     -0.60662      1.97790      6.46330         0.004319     -0.002458      0.001373
     -0.56352      1.98311      3.35092         0.004434     -0.000232     -0.002396
      0.73272     -1.93631      8.23162         0.000055     -0.001448      0.000751
      0.76367     -1.94111     11.44908         0.001172     -0.001030      0.000436
      0.92214     -4.98880      8.31480         0.000956     -0.000922      0.001526
      2.12655      0.27128      3.36454         0.001032      0.000688     -0.000623
      4.97135      1.88377      6.45341         0.001628     -0.000666     -0.000206
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26951765 eV

  ML energy  without entropy=     -320.26951765  ML energy(sigma->0) =     -320.26951765

      MLFF:  cpu time      0.0099: real time      0.0137
     LOOP+:  cpu time      0.0099: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.94371978 E(eV): -.32026952E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1098  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01219   -14.87249   -12.34608     0.42772    -0.46401     0.36544
  in kB     -27.90287   -29.61602   -24.58509     0.85173    -0.92400     0.72770
  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.   -27.903     -29.616     -24.585       0.852      -0.924       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)
 -----------------------------------------------------------------------------------
      2.15017      0.27724      6.56955         0.002164     -0.000740      0.001839
     -4.29617      2.32080      9.15833        -0.000264     -0.007472     -0.010643
      1.15628     -1.80484      4.83605        -0.026191      0.015729     -0.001445
      0.14599     -1.57178      5.19707        -0.005817      0.008512     -0.001262
      1.12012     -2.20782      3.81924        -0.007128      0.003639     -0.000298
      1.65476     -2.50837      5.51140        -0.010076      0.001972      0.000235
     -5.04705     -1.76086      9.70700        -0.001717      0.000516      0.000531
     -4.19171     -3.36972      7.79362         0.000757      0.000839      0.001105
     -3.33169     -0.85008      7.88993        -0.000209      0.001110      0.002680
     -1.68506      0.08316      9.79075         0.001960      0.001528      0.000669
     -1.71682      1.33399      2.42602         0.000579      0.000467      0.000781
     -1.66187      1.09260      7.34298         0.000958     -0.001362     -0.001041
     -1.06478      1.90914      4.89247         0.006950     -0.004961     -0.000347
     -0.79471      3.53226      6.95857         0.000133     -0.001211     -0.001686
     -0.74164     -1.37928      7.76078        -0.000491     -0.001003      0.002186
     -0.51751     -1.05940     11.93880         0.000902     -0.000335      0.000126
     -4.61842      1.49048      9.87905         0.011478     -0.002519     -0.000038
      0.78646     -3.48891      7.71564        -0.001513     -0.000988      0.000279
      0.87120      5.53240      6.61939         0.001749     -0.002012     -0.002702
      0.78837      1.11133      3.13047         0.002542      0.001509     -0.007867
      0.85520     -1.86112      9.84210         0.001588     -0.000967      0.000311
      0.90493      1.47122      6.62393         0.002653      0.000853      0.005981
      1.54489     -4.91710      9.80687         0.002005      0.000800      0.000345
      1.91725     -1.09074      7.57376        -0.000075     -0.001772     -0.000981
      1.95867     -0.55274      4.84854        -0.006596      0.002935      0.000086
     -2.11548      1.02181     12.22227        -0.000734     -0.001425      0.000772
     -5.83335     -1.31941      7.21969         0.000689     -0.000165     -0.000105
     -1.69194      6.00955      7.15043         0.002691     -0.001675      0.002400
      3.40499      1.22430      3.50639         0.001276     -0.001640      0.004219
      3.73009      0.90086      6.57178         0.002131     -0.002314     -0.001170
      4.57401      3.38596      6.99574         0.000010     -0.000639      0.000267
     -4.59650     -1.82853      8.14602        -0.000054      0.000981      0.001945
     -1.84827     -0.27029      8.20262         0.000808      0.000430      0.002212
     -1.84956     -0.32862     11.35946         0.001489     -0.000882      0.000024
     -0.65027      5.03312      6.36386         0.001749     -0.001653     -0.000267
     -0.60658      1.97788      6.46332         0.004315     -0.002461      0.001388
     -0.56348      1.98311      3.35090         0.004433     -0.000240     -0.002393
      0.73272     -1.93632      8.23163         0.000057     -0.001449      0.000747
      0.76368     -1.94112     11.44908         0.001170     -0.001037      0.000432
      0.92215     -4.98881      8.31481         0.000966     -0.000922      0.001524
      2.12656      0.27128      3.36454         0.001038      0.000696     -0.000638
      4.97137      1.88377      6.45341         0.001624     -0.000672     -0.000199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26957408 eV

  ML energy  without entropy=     -320.26957408  ML energy(sigma->0) =     -320.26957408

      MLFF:  cpu time      0.0097: real time      0.0154
     LOOP+:  cpu time      0.0097: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.94535810 E(eV): -.32026957E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1099  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01178   -14.87219   -12.34507     0.42651    -0.46366     0.36511
  in kB     -27.90205   -29.61542   -24.58310     0.84932    -0.92330     0.72705
  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.   -27.902     -29.615     -24.583       0.849      -0.923       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)
 -----------------------------------------------------------------------------------
      2.15019      0.27724      6.56957         0.002162     -0.000743      0.001844
     -4.29618      2.32064      9.15809        -0.000232     -0.007453     -0.010613
      1.15571     -1.80451      4.83602        -0.026168      0.015741     -0.001450
      0.14549     -1.57106      5.19697        -0.005812      0.008515     -0.001268
      1.11951     -2.20751      3.81921        -0.007117      0.003641     -0.000299
      1.65389     -2.50820      5.51142        -0.010073      0.001978      0.000237
     -5.04708     -1.76085      9.70701        -0.001715      0.000506      0.000531
     -4.19170     -3.36971      7.79364         0.000752      0.000833      0.001101
     -3.33169     -0.85006      7.88998        -0.000211      0.001102      0.002679
     -1.68503      0.08318      9.79076         0.001952      0.001532      0.000668
     -1.71681      1.33399      2.42603         0.000573      0.000462      0.000789
     -1.66185      1.09258      7.34297         0.000944     -0.001361     -0.001043
     -1.06467      1.90906      4.89247         0.006962     -0.004964     -0.000342
     -0.79471      3.53224      6.95854         0.000138     -0.001210     -0.001681
     -0.74165     -1.37929      7.76081        -0.000489     -0.000998      0.002189
     -0.51749     -1.05940     11.93880         0.000899     -0.000339      0.000119
     -4.61824      1.49044      9.87905         0.011430     -0.002502     -0.000058
      0.78643     -3.48893      7.71564        -0.001511     -0.000989      0.000278
      0.87122      5.53237      6.61934         0.001744     -0.002002     -0.002699
      0.78841      1.11136      3.13034         0.002541      0.001507     -0.007870
      0.85523     -1.86113      9.84211         0.001592     -0.000971      0.000309
      0.90497      1.47124      6.62402         0.002645      0.000842      0.006003
      1.54492     -4.91708      9.80687         0.002002      0.000793      0.000347
      1.91725     -1.09077      7.57374        -0.000072     -0.001780     -0.000986
      1.95857     -0.55269      4.84854        -0.006582      0.002947      0.000082
     -2.11550      1.02178     12.22228        -0.000721     -0.001422      0.000775
     -5.83334     -1.31942      7.21969         0.000685     -0.000169     -0.000102
     -1.69190      6.00952      7.15047         0.002686     -0.001674      0.002394
      3.40501      1.22428      3.50646         0.001279     -0.001636      0.004200
      3.73013      0.90083      6.57176         0.002128     -0.002315     -0.001165
      4.57401      3.38595      6.99574         0.000007     -0.000642      0.000266
     -4.59650     -1.82852      8.14604        -0.000059      0.000970      0.001943
     -1.84826     -0.27029      8.20264         0.000799      0.000431      0.002211
     -1.84955     -0.32863     11.35946         0.001488     -0.000877      0.000023
     -0.65026      5.03311      6.36386         0.001747     -0.001654     -0.000266
     -0.60654      1.97786      6.46333         0.004311     -0.002464      0.001402
     -0.56344      1.98310      3.35088         0.004432     -0.000247     -0.002391
      0.73272     -1.93633      8.23164         0.000059     -0.001450      0.000743
      0.76369     -1.94113     11.44909         0.001168     -0.001043      0.000427
      0.92216     -4.98882      8.31482         0.000976     -0.000922      0.001522
      2.12657      0.27129      3.36453         0.001044      0.000704     -0.000653
      4.97138      1.88376      6.45340         0.001621     -0.000679     -0.000193
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26963045 eV

  ML energy  without entropy=     -320.26963045  ML energy(sigma->0) =     -320.26963045

      MLFF:  cpu time      0.0107: real time      0.0121
     LOOP+:  cpu time      0.0107: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.94699635 E(eV): -.32026963E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1100  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01136   -14.87188   -12.34407     0.42531    -0.46331     0.36477
  in kB     -27.90122   -29.61480   -24.58110     0.84693    -0.92260     0.72638
  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.   -27.901     -29.615     -24.581       0.847      -0.923       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)
 -----------------------------------------------------------------------------------
      2.15021      0.27723      6.56958         0.002159     -0.000745      0.001848
     -4.29619      2.32048      9.15786        -0.000201     -0.007433     -0.010584
      1.15515     -1.80417      4.83599        -0.026146      0.015754     -0.001455
      0.14499     -1.57033      5.19686        -0.005806      0.008518     -0.001273
      1.11889     -2.20720      3.81919        -0.007107      0.003642     -0.000300
      1.65303     -2.50803      5.51144        -0.010070      0.001985      0.000238
     -5.04710     -1.76084      9.70702        -0.001714      0.000497      0.000531
     -4.19169     -3.36969      7.79365         0.000746      0.000828      0.001096
     -3.33169     -0.85005      7.89002        -0.000213      0.001094      0.002678
     -1.68500      0.08321      9.79077         0.001944      0.001536      0.000667
     -1.71680      1.33400      2.42604         0.000568      0.000457      0.000796
     -1.66184      1.09256      7.34295         0.000930     -0.001360     -0.001046
     -1.06456      1.90898      4.89246         0.006973     -0.004968     -0.000338
     -0.79471      3.53222      6.95851         0.000142     -0.001210     -0.001676
     -0.74165     -1.37931      7.76085        -0.000487     -0.000993      0.002193
     -0.51748     -1.05941     11.93881         0.000896     -0.000344      0.000113
     -4.61805      1.49039      9.87906         0.011382     -0.002484     -0.000078
      0.78641     -3.48894      7.71565        -0.001509     -0.000990      0.000277
      0.87125      5.53234      6.61930         0.001739     -0.001993     -0.002695
      0.78845      1.11138      3.13022         0.002541      0.001506     -0.007874
      0.85525     -1.86115      9.84211         0.001596     -0.000974      0.000307
      0.90502      1.47125      6.62411         0.002637      0.000831      0.006025
      1.54496     -4.91707      9.80688         0.001998      0.000785      0.000350
      1.91725     -1.09080      7.57373        -0.000068     -0.001787     -0.000990
      1.95846     -0.55265      4.84854        -0.006568      0.002959      0.000078
     -2.11551      1.02176     12.22230        -0.000709     -0.001419      0.000778
     -5.83332     -1.31942      7.21969         0.000681     -0.000173     -0.000100
     -1.69186      6.00950      7.15051         0.002681     -0.001673      0.002387
      3.40503      1.22425      3.50653         0.001283     -0.001632      0.004180
      3.73016      0.90079      6.57174         0.002124     -0.002315     -0.001161
      4.57401      3.38594      6.99574         0.000004     -0.000645      0.000265
     -4.59650     -1.82851      8.14605        -0.000064      0.000960      0.001941
     -1.84825     -0.27029      8.20266         0.000790      0.000432      0.002210
     -1.84953     -0.32863     11.35946         0.001487     -0.000873      0.000021
     -0.65024      5.03309      6.36385         0.001745     -0.001654     -0.000266
     -0.60650      1.97784      6.46334         0.004307     -0.002466      0.001416
     -0.56340      1.98310      3.35086         0.004430     -0.000255     -0.002388
      0.73272     -1.93635      8.23164         0.000060     -0.001451      0.000740
      0.76370     -1.94114     11.44909         0.001166     -0.001050      0.000422
      0.92216     -4.98883      8.31484         0.000985     -0.000922      0.001521
      2.12658      0.27129      3.36453         0.001050      0.000712     -0.000668
      4.97140      1.88375      6.45340         0.001617     -0.000685     -0.000186
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26968678 eV

  ML energy  without entropy=     -320.26968678  ML energy(sigma->0) =     -320.26968678

      MLFF:  cpu time      0.0112: real time      0.0116
     LOOP+:  cpu time      0.0112: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.94863453 E(eV): -.32026969E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1101  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01093   -14.87157   -12.34307     0.42411    -0.46295     0.36443
  in kB     -27.90037   -29.61417   -24.57910     0.84455    -0.92189     0.72571
  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.   -27.900     -29.614     -24.579       0.844      -0.922       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)
 -----------------------------------------------------------------------------------
      2.15023      0.27722      6.56960         0.002157     -0.000747      0.001853
     -4.29619      2.32032      9.15763        -0.000170     -0.007415     -0.010555
      1.15459     -1.80384      4.83596        -0.026124      0.015765     -0.001460
      0.14449     -1.56960      5.19675        -0.005800      0.008521     -0.001279
      1.11828     -2.20689      3.81916        -0.007096      0.003643     -0.000300
      1.65217     -2.50787      5.51146        -0.010067      0.001991      0.000240
     -5.04713     -1.76083      9.70703        -0.001713      0.000488      0.000531
     -4.19167     -3.36968      7.79367         0.000741      0.000822      0.001092
     -3.33170     -0.85003      7.89006        -0.000214      0.001086      0.002677
     -1.68497      0.08323      9.79078         0.001936      0.001541      0.000666
     -1.71679      1.33401      2.42605         0.000562      0.000452      0.000804
     -1.66182      1.09253      7.34293         0.000916     -0.001359     -0.001049
     -1.06445      1.90890      4.89246         0.006984     -0.004971     -0.000333
     -0.79471      3.53220      6.95849         0.000146     -0.001210     -0.001671
     -0.74166     -1.37933      7.76088        -0.000486     -0.000988      0.002196
     -0.51746     -1.05941     11.93881         0.000893     -0.000348      0.000106
     -4.61786      1.49035      9.87906         0.011334     -0.002467     -0.000096
      0.78638     -3.48896      7.71565        -0.001507     -0.000990      0.000276
      0.87128      5.53230      6.61925         0.001734     -0.001984     -0.002691
      0.78849      1.11141      3.13009         0.002541      0.001504     -0.007877
      0.85528     -1.86116      9.84212         0.001600     -0.000978      0.000304
      0.90506      1.47127      6.62421         0.002630      0.000821      0.006047
      1.54499     -4.91706      9.80688         0.001995      0.000778      0.000353
      1.91724     -1.09082      7.57371        -0.000064     -0.001794     -0.000995
      1.95835     -0.55260      4.84854        -0.006555      0.002970      0.000074
     -2.11552      1.02174     12.22231        -0.000696     -0.001416      0.000781
     -5.83331     -1.31942      7.21969         0.000677     -0.000177     -0.000098
     -1.69181      6.00947      7.15055         0.002676     -0.001672      0.002380
      3.40505      1.22422      3.50659         0.001287     -0.001628      0.004161
      3.73020      0.90075      6.57172         0.002121     -0.002316     -0.001156
      4.57401      3.38593      6.99575         0.000001     -0.000647      0.000264
     -4.59650     -1.82850      8.14607        -0.000069      0.000949      0.001939
     -1.84825     -0.27028      8.20268         0.000781      0.000433      0.002208
     -1.84952     -0.32864     11.35946         0.001485     -0.000868      0.000020
     -0.65022      5.03308      6.36385         0.001744     -0.001655     -0.000265
     -0.60646      1.97781      6.46335         0.004302     -0.002469      0.001429
     -0.56336      1.98310      3.35083         0.004429     -0.000262     -0.002385
      0.73272     -1.93636      8.23165         0.000062     -0.001452      0.000736
      0.76372     -1.94115     11.44909         0.001163     -0.001057      0.000417
      0.92217     -4.98884      8.31485         0.000994     -0.000922      0.001519
      2.12659      0.27130      3.36452         0.001056      0.000720     -0.000682
      4.97141      1.88375      6.45340         0.001613     -0.000692     -0.000180
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26974306 eV

  ML energy  without entropy=     -320.26974306  ML energy(sigma->0) =     -320.26974306

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.95027266 E(eV): -.32026974E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1102  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01050   -14.87124   -12.34206     0.42292    -0.46260     0.36409
  in kB     -27.89951   -29.61353   -24.57710     0.84218    -0.92120     0.72503
  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.   -27.899     -29.613     -24.577       0.842      -0.921       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)
 -----------------------------------------------------------------------------------
      2.15025      0.27721      6.56962         0.002155     -0.000750      0.001857
     -4.29620      2.32016      9.15740        -0.000140     -0.007397     -0.010527
      1.15403     -1.80350      4.83593        -0.026101      0.015777     -0.001465
      0.14399     -1.56887      5.19665        -0.005795      0.008524     -0.001285
      1.11767     -2.20657      3.81914        -0.007086      0.003644     -0.000301
      1.65130     -2.50770      5.51148        -0.010064      0.001997      0.000242
     -5.04716     -1.76082      9.70704        -0.001712      0.000479      0.000531
     -4.19166     -3.36967      7.79369         0.000735      0.000817      0.001088
     -3.33170     -0.85001      7.89011        -0.000216      0.001078      0.002677
     -1.68493      0.08326      9.79079         0.001928      0.001545      0.000665
     -1.71678      1.33402      2.42607         0.000557      0.000447      0.000812
     -1.66180      1.09251      7.34292         0.000902     -0.001358     -0.001052
     -1.06434      1.90882      4.89245         0.006995     -0.004974     -0.000329
     -0.79471      3.53218      6.95846         0.000151     -0.001209     -0.001666
     -0.74167     -1.37934      7.76092        -0.000484     -0.000983      0.002200
     -0.51745     -1.05942     11.93881         0.000891     -0.000352      0.000099
     -4.61767      1.49031      9.87906         0.011287     -0.002451     -0.000115
      0.78636     -3.48897      7.71566        -0.001505     -0.000991      0.000275
      0.87131      5.53227      6.61921         0.001730     -0.001976     -0.002688
      0.78854      1.11143      3.12996         0.002540      0.001503     -0.007881
      0.85530     -1.86118      9.84212         0.001604     -0.000981      0.000302
      0.90510      1.47128      6.62430         0.002622      0.000810      0.006068
      1.54502     -4.91704      9.80689         0.001992      0.000771      0.000355
      1.91724     -1.09085      7.57370        -0.000061     -0.001801     -0.001000
      1.95825     -0.55255      4.84854        -0.006542      0.002982      0.000071
     -2.11553      1.02171     12.22232        -0.000684     -0.001414      0.000784
     -5.83330     -1.31942      7.21969         0.000674     -0.000181     -0.000096
     -1.69177      6.00944      7.15059         0.002671     -0.001671      0.002374
      3.40507      1.22420      3.50666         0.001290     -0.001624      0.004142
      3.73023      0.90072      6.57170         0.002118     -0.002316     -0.001151
      4.57401      3.38592      6.99575        -0.000002     -0.000650      0.000263
     -4.59651     -1.82849      8.14609        -0.000074      0.000939      0.001937
     -1.84824     -0.27028      8.20270         0.000772      0.000435      0.002207
     -1.84951     -0.32865     11.35946         0.001484     -0.000863      0.000018
     -0.65021      5.03306      6.36385         0.001742     -0.001656     -0.000264
     -0.60642      1.97779      6.46337         0.004298     -0.002472      0.001443
     -0.56332      1.98310      3.35081         0.004428     -0.000270     -0.002382
      0.73272     -1.93637      8.23166         0.000063     -0.001453      0.000732
      0.76373     -1.94116     11.44910         0.001161     -0.001063      0.000413
      0.92218     -4.98884      8.31487         0.001004     -0.000921      0.001517
      2.12660      0.27131      3.36452         0.001062      0.000728     -0.000697
      4.97143      1.88374      6.45340         0.001610     -0.000698     -0.000174
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26979929 eV

  ML energy  without entropy=     -320.26979929  ML energy(sigma->0) =     -320.26979929

      MLFF:  cpu time      0.0100: real time      0.0193
     LOOP+:  cpu time      0.0100: real time      0.0193

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.95191072 E(eV): -.32026980E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1103  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.01006   -14.87091   -12.34106     0.42174    -0.46225     0.36375
  in kB     -27.89864   -29.61287   -24.57510     0.83982    -0.92050     0.72434
  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.   -27.898     -29.613     -24.575       0.840      -0.920       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)
 -----------------------------------------------------------------------------------
      2.15027      0.27721      6.56964         0.002152     -0.000752      0.001861
     -4.29621      2.32000      9.15718        -0.000110     -0.007379     -0.010499
      1.15347     -1.80316      4.83590        -0.026080      0.015789     -0.001470
      0.14349     -1.56815      5.19654        -0.005789      0.008527     -0.001290
      1.11705     -2.20626      3.81911        -0.007076      0.003645     -0.000301
      1.65044     -2.50753      5.51150        -0.010061      0.002004      0.000243
     -5.04719     -1.76082      9.70704        -0.001710      0.000470      0.000531
     -4.19165     -3.36965      7.79371         0.000730      0.000812      0.001084
     -3.33170     -0.84999      7.89015        -0.000217      0.001070      0.002676
     -1.68490      0.08328      9.79080         0.001920      0.001549      0.000664
     -1.71677      1.33403      2.42608         0.000552      0.000442      0.000820
     -1.66179      1.09249      7.34290         0.000889     -0.001358     -0.001054
     -1.06423      1.90874      4.89245         0.007006     -0.004977     -0.000324
     -0.79470      3.53216      6.95843         0.000155     -0.001209     -0.001662
     -0.74168     -1.37936      7.76095        -0.000482     -0.000978      0.002203
     -0.51743     -1.05942     11.93881         0.000888     -0.000357      0.000093
     -4.61749      1.49027      9.87906         0.011241     -0.002434     -0.000132
      0.78633     -3.48899      7.71566        -0.001503     -0.000991      0.000273
      0.87134      5.53224      6.61917         0.001725     -0.001967     -0.002684
      0.78858      1.11146      3.12984         0.002540      0.001501     -0.007884
      0.85533     -1.86119      9.84213         0.001609     -0.000985      0.000300
      0.90515      1.47130      6.62440         0.002614      0.000799      0.006089
      1.54505     -4.91703      9.80689         0.001989      0.000765      0.000358
      1.91724     -1.09088      7.57368        -0.000057     -0.001808     -0.001004
      1.95814     -0.55251      4.84855        -0.006528      0.002993      0.000067
     -2.11555      1.02169     12.22233        -0.000672     -0.001411      0.000787
     -5.83329     -1.31943      7.21969         0.000670     -0.000185     -0.000094
     -1.69173      6.00942      7.15063         0.002666     -0.001670      0.002367
      3.40509      1.22417      3.50673         0.001294     -0.001620      0.004123
      3.73027      0.90068      6.57169         0.002115     -0.002316     -0.001147
      4.57401      3.38591      6.99576        -0.000004     -0.000652      0.000262
     -4.59651     -1.82848      8.14611        -0.000079      0.000929      0.001936
     -1.84823     -0.27028      8.20272         0.000764      0.000436      0.002206
     -1.84949     -0.32866     11.35946         0.001483     -0.000858      0.000017
     -0.65019      5.03305      6.36385         0.001740     -0.001657     -0.000263
     -0.60639      1.97777      6.46338         0.004294     -0.002475      0.001456
     -0.56328      1.98310      3.35079         0.004427     -0.000277     -0.002380
      0.73272     -1.93639      8.23166         0.000065     -0.001454      0.000729
      0.76374     -1.94116     11.44910         0.001159     -0.001069      0.000408
      0.92219     -4.98885      8.31488         0.001013     -0.000921      0.001515
      2.12661      0.27131      3.36451         0.001068      0.000736     -0.000711
      4.97144      1.88374      6.45340         0.001607     -0.000704     -0.000168
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26985547 eV

  ML energy  without entropy=     -320.26985547  ML energy(sigma->0) =     -320.26985547

      MLFF:  cpu time      0.0098: real time      0.0189
     LOOP+:  cpu time      0.0098: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.95354873 E(eV): -.32026986E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1104  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00962   -14.87057   -12.34005     0.42056    -0.46190     0.36340
  in kB     -27.89776   -29.61219   -24.57309     0.83748    -0.91980     0.72365
  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.   -27.898     -29.612     -24.573       0.837      -0.920       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)
 -----------------------------------------------------------------------------------
      2.15030      0.27720      6.56965         0.002150     -0.000754      0.001866
     -4.29621      2.31984      9.15695        -0.000081     -0.007363     -0.010472
      1.15291     -1.80283      4.83587        -0.026058      0.015801     -0.001475
      0.14299     -1.56742      5.19643        -0.005784      0.008530     -0.001296
      1.11644     -2.20595      3.81909        -0.007066      0.003646     -0.000302
      1.64958     -2.50736      5.51152        -0.010058      0.002010      0.000245
     -5.04721     -1.76081      9.70705        -0.001709      0.000462      0.000531
     -4.19164     -3.36964      7.79373         0.000724      0.000806      0.001080
     -3.33171     -0.84997      7.89019        -0.000219      0.001062      0.002675
     -1.68487      0.08330      9.79081         0.001912      0.001553      0.000663
     -1.71676      1.33403      2.42609         0.000547      0.000437      0.000827
     -1.66177      1.09247      7.34288         0.000876     -0.001357     -0.001057
     -1.06411      1.90866      4.89244         0.007016     -0.004981     -0.000320
     -0.79470      3.53214      6.95841         0.000159     -0.001209     -0.001657
     -0.74169     -1.37938      7.76099        -0.000481     -0.000973      0.002207
     -0.51742     -1.05943     11.93882         0.000885     -0.000361      0.000086
     -4.61730      1.49023      9.87906         0.011195     -0.002418     -0.000150
      0.78631     -3.48901      7.71567        -0.001502     -0.000992      0.000272
      0.87137      5.53221      6.61912         0.001720     -0.001958     -0.002681
      0.78862      1.11148      3.12971         0.002540      0.001500     -0.007888
      0.85535     -1.86121      9.84213         0.001613     -0.000988      0.000298
      0.90519      1.47131      6.62449         0.002607      0.000789      0.006110
      1.54508     -4.91702      9.80690         0.001986      0.000758      0.000361
      1.91724     -1.09091      7.57367        -0.000054     -0.001815     -0.001009
      1.95803     -0.55246      4.84855        -0.006515      0.003004      0.000063
     -2.11556      1.02167     12.22234        -0.000660     -0.001408      0.000790
     -5.83328     -1.31943      7.21968         0.000666     -0.000188     -0.000092
     -1.69168      6.00939      7.15066         0.002660     -0.001669      0.002361
      3.40511      1.22414      3.50680         0.001297     -0.001616      0.004104
      3.73030      0.90064      6.57167         0.002112     -0.002317     -0.001142
      4.57401      3.38590      6.99576        -0.000007     -0.000655      0.000260
     -4.59651     -1.82847      8.14612        -0.000084      0.000918      0.001934
     -1.84822     -0.27027      8.20274         0.000755      0.000437      0.002205
     -1.84948     -0.32867     11.35946         0.001482     -0.000854      0.000015
     -0.65018      5.03303      6.36384         0.001738     -0.001657     -0.000263
     -0.60635      1.97775      6.46339         0.004290     -0.002477      0.001470
     -0.56324      1.98309      3.35077         0.004426     -0.000285     -0.002377
      0.73272     -1.93640      8.23167         0.000066     -0.001455      0.000725
      0.76375     -1.94117     11.44911         0.001157     -0.001076      0.000403
      0.92220     -4.98886      8.31489         0.001022     -0.000921      0.001514
      2.12662      0.27132      3.36451         0.001074      0.000744     -0.000725
      4.97146      1.88373      6.45339         0.001603     -0.000710     -0.000162
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26991160 eV

  ML energy  without entropy=     -320.26991160  ML energy(sigma->0) =     -320.26991160

      MLFF:  cpu time      0.0097: real time      0.0144
     LOOP+:  cpu time      0.0097: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.95518667 E(eV): -.32026991E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1105  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00917   -14.87022   -12.33904     0.41939    -0.46156     0.36305
  in kB     -27.89686   -29.61150   -24.57109     0.83514    -0.91911     0.72295
  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.   -27.897     -29.611     -24.571       0.835      -0.919       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)
 -----------------------------------------------------------------------------------
      2.15032      0.27719      6.56967         0.002148     -0.000757      0.001870
     -4.29622      2.31968      9.15672        -0.000053     -0.007346     -0.010445
      1.15235     -1.80249      4.83583        -0.026037      0.015814     -0.001480
      0.14249     -1.56669      5.19632        -0.005778      0.008533     -0.001302
      1.11583     -2.20564      3.81906        -0.007056      0.003647     -0.000302
      1.64871     -2.50719      5.51154        -0.010055      0.002016      0.000247
     -5.04724     -1.76080      9.70706        -0.001708      0.000453      0.000531
     -4.19162     -3.36963      7.79374         0.000719      0.000801      0.001076
     -3.33171     -0.84996      7.89024        -0.000220      0.001055      0.002675
     -1.68484      0.08333      9.79083         0.001904      0.001558      0.000662
     -1.71675      1.33404      2.42610         0.000541      0.000432      0.000835
     -1.66176      1.09245      7.34287         0.000863     -0.001356     -0.001059
     -1.06400      1.90858      4.89243         0.007027     -0.004984     -0.000316
     -0.79470      3.53212      6.95838         0.000163     -0.001208     -0.001652
     -0.74169     -1.37939      7.76102        -0.000479     -0.000969      0.002210
     -0.51741     -1.05943     11.93882         0.000882     -0.000365      0.000079
     -4.61712      1.49019      9.87906         0.011150     -0.002403     -0.000166
      0.78629     -3.48902      7.71567        -0.001500     -0.000992      0.000271
      0.87139      5.53217      6.61908         0.001715     -0.001949     -0.002678
      0.78866      1.11150      3.12958         0.002540      0.001498     -0.007891
      0.85538     -1.86122      9.84214         0.001617     -0.000991      0.000296
      0.90523      1.47132      6.62459         0.002599      0.000779      0.006131
      1.54512     -4.91701      9.80691         0.001983      0.000751      0.000363
      1.91724     -1.09094      7.57365        -0.000050     -0.001821     -0.001013
      1.95793     -0.55241      4.84855        -0.006502      0.003014      0.000060
     -2.11557      1.02165     12.22236        -0.000648     -0.001406      0.000792
     -5.83327     -1.31943      7.21968         0.000663     -0.000192     -0.000089
     -1.69164      6.00936      7.15070         0.002655     -0.001668      0.002355
      3.40513      1.22412      3.50687         0.001301     -0.001613      0.004085
      3.73033      0.90060      6.57165         0.002109     -0.002317     -0.001138
      4.57401      3.38589      6.99577        -0.000010     -0.000657      0.000259
     -4.59651     -1.82846      8.14614        -0.000089      0.000908      0.001932
     -1.84822     -0.27027      8.20276         0.000746      0.000438      0.002204
     -1.84947     -0.32868     11.35946         0.001480     -0.000849      0.000014
     -0.65016      5.03302      6.36384         0.001736     -0.001658     -0.000262
     -0.60631      1.97772      6.46340         0.004286     -0.002480      0.001483
     -0.56320      1.98309      3.35075         0.004425     -0.000292     -0.002375
      0.73272     -1.93641      8.23168         0.000068     -0.001455      0.000722
      0.76376     -1.94118     11.44911         0.001155     -0.001082      0.000399
      0.92221     -4.98887      8.31491         0.001032     -0.000921      0.001512
      2.12663      0.27132      3.36450         0.001079      0.000751     -0.000739
      4.97147      1.88372      6.45339         0.001600     -0.000716     -0.000156
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.26996769 eV

  ML energy  without entropy=     -320.26996769  ML energy(sigma->0) =     -320.26996769

      MLFF:  cpu time      0.0113: real time      0.0114
     LOOP+:  cpu time      0.0113: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.95682456 E(eV): -.32026997E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1106  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00871   -14.86987   -12.33803     0.41823    -0.46121     0.36269
  in kB     -27.89595   -29.61080   -24.56908     0.83283    -0.91842     0.72224
  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.   -27.896     -29.611     -24.569       0.833      -0.918       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)
 -----------------------------------------------------------------------------------
      2.15034      0.27719      6.56969         0.002146     -0.000759      0.001874
     -4.29623      2.31952      9.15649        -0.000025     -0.007330     -0.010418
      1.15179     -1.80215      4.83580        -0.026015      0.015826     -0.001484
      0.14199     -1.56596      5.19621        -0.005772      0.008536     -0.001307
      1.11522     -2.20533      3.81904        -0.007046      0.003648     -0.000303
      1.64785     -2.50702      5.51156        -0.010052      0.002022      0.000249
     -5.04727     -1.76079      9.70707        -0.001707      0.000445      0.000531
     -4.19161     -3.36961      7.79376         0.000713      0.000796      0.001072
     -3.33171     -0.84994      7.89028        -0.000221      0.001047      0.002674
     -1.68481      0.08335      9.79084         0.001897      0.001562      0.000661
     -1.71675      1.33405      2.42612         0.000536      0.000428      0.000842
     -1.66174      1.09242      7.34285         0.000850     -0.001355     -0.001062
     -1.06389      1.90850      4.89243         0.007038     -0.004988     -0.000311
     -0.79470      3.53210      6.95835         0.000167     -0.001208     -0.001648
     -0.74170     -1.37941      7.76106        -0.000478     -0.000964      0.002214
     -0.51739     -1.05944     11.93882         0.000880     -0.000369      0.000073
     -4.61694      1.49015      9.87905         0.011105     -0.002387     -0.000182
      0.78626     -3.48904      7.71568        -0.001498     -0.000992      0.000270
      0.87142      5.53214      6.61904         0.001710     -0.001941     -0.002674
      0.78870      1.11153      3.12946         0.002539      0.001497     -0.007895
      0.85540     -1.86124      9.84214         0.001621     -0.000995      0.000294
      0.90527      1.47134      6.62469         0.002592      0.000768      0.006151
      1.54515     -4.91699      9.80691         0.001980      0.000744      0.000366
      1.91724     -1.09097      7.57363        -0.000047     -0.001828     -0.001018
      1.95782     -0.55237      4.84855        -0.006490      0.003025      0.000056
     -2.11558      1.02162     12.22237        -0.000637     -0.001403      0.000795
     -5.83326     -1.31943      7.21968         0.000659     -0.000196     -0.000087
     -1.69160      6.00934      7.15074         0.002650     -0.001667      0.002348
      3.40515      1.22409      3.50693         0.001304     -0.001609      0.004067
      3.73037      0.90057      6.57163         0.002106     -0.002317     -0.001134
      4.57401      3.38588      6.99577        -0.000012     -0.000660      0.000258
     -4.59651     -1.82845      8.14616        -0.000094      0.000898      0.001930
     -1.84821     -0.27026      8.20278         0.000738      0.000439      0.002203
     -1.84945     -0.32868     11.35946         0.001479     -0.000844      0.000013
     -0.65014      5.03300      6.36384         0.001734     -0.001659     -0.000261
     -0.60627      1.97770      6.46342         0.004282     -0.002483      0.001496
     -0.56315      1.98309      3.35073         0.004424     -0.000299     -0.002372
      0.73272     -1.93643      8.23168         0.000069     -0.001456      0.000718
      0.76377     -1.94119     11.44911         0.001153     -0.001088      0.000394
      0.92222     -4.98888      8.31492         0.001041     -0.000921      0.001510
      2.12664      0.27133      3.36449         0.001085      0.000759     -0.000753
      4.97149      1.88372      6.45339         0.001597     -0.000722     -0.000150
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27002373 eV

  ML energy  without entropy=     -320.27002373  ML energy(sigma->0) =     -320.27002373

      MLFF:  cpu time      0.0104: real time      0.0125
     LOOP+:  cpu time      0.0104: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.95846239 E(eV): -.32027002E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1107  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00825   -14.86951   -12.33703     0.41707    -0.46086     0.36233
  in kB     -27.89503   -29.61008   -24.56707     0.83052    -0.91772     0.72152
  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.   -27.895     -29.610     -24.567       0.830      -0.918       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)
 -----------------------------------------------------------------------------------
      2.15036      0.27718      6.56971         0.002144     -0.000761      0.001878
     -4.29623      2.31936      9.15627         0.000002     -0.007315     -0.010393
      1.15123     -1.80182      4.83577        -0.025994      0.015838     -0.001489
      0.14149     -1.56522      5.19610        -0.005767      0.008539     -0.001313
      1.11461     -2.20501      3.81901        -0.007036      0.003649     -0.000303
      1.64698     -2.50685      5.51158        -0.010050      0.002028      0.000251
     -5.04730     -1.76078      9.70708        -0.001706      0.000436      0.000531
     -4.19160     -3.36960      7.79378         0.000708      0.000791      0.001068
     -3.33172     -0.84992      7.89032        -0.000223      0.001039      0.002673
     -1.68478      0.08338      9.79085         0.001889      0.001566      0.000660
     -1.71674      1.33405      2.42613         0.000531      0.000423      0.000850
     -1.66173      1.09240      7.34283         0.000837     -0.001354     -0.001064
     -1.06378      1.90842      4.89242         0.007048     -0.004991     -0.000307
     -0.79470      3.53208      6.95832         0.000171     -0.001208     -0.001643
     -0.74171     -1.37942      7.76109        -0.000476     -0.000959      0.002217
     -0.51738     -1.05944     11.93882         0.000877     -0.000373      0.000066
     -4.61675      1.49011      9.87905         0.011060     -0.002372     -0.000198
      0.78624     -3.48905      7.71568        -0.001496     -0.000993      0.000269
      0.87145      5.53211      6.61899         0.001706     -0.001932     -0.002671
      0.78874      1.11155      3.12933         0.002539      0.001495     -0.007898
      0.85543     -1.86126      9.84215         0.001625     -0.000998      0.000292
      0.90532      1.47135      6.62478         0.002584      0.000758      0.006171
      1.54518     -4.91698      9.80692         0.001977      0.000738      0.000368
      1.91724     -1.09099      7.57362        -0.000043     -0.001834     -0.001022
      1.95772     -0.55232      4.84855        -0.006477      0.003036      0.000052
     -2.11559      1.02160     12.22238        -0.000625     -0.001401      0.000798
     -5.83325     -1.31944      7.21968         0.000655     -0.000199     -0.000085
     -1.69155      6.00931      7.15078         0.002646     -0.001666      0.002342
      3.40517      1.22406      3.50700         0.001308     -0.001605      0.004048
      3.73040      0.90053      6.57161         0.002103     -0.002318     -0.001129
      4.57401      3.38587      6.99577        -0.000015     -0.000662      0.000257
     -4.59651     -1.82844      8.14618        -0.000099      0.000889      0.001928
     -1.84820     -0.27026      8.20280         0.000729      0.000440      0.002202
     -1.84944     -0.32869     11.35946         0.001478     -0.000840      0.000011
     -0.65013      5.03299      6.36384         0.001732     -0.001659     -0.000261
     -0.60623      1.97768      6.46343         0.004278     -0.002485      0.001509
     -0.56311      1.98309      3.35070         0.004423     -0.000307     -0.002369
      0.73272     -1.93644      8.23169         0.000071     -0.001457      0.000715
      0.76378     -1.94120     11.44912         0.001151     -0.001094      0.000389
      0.92223     -4.98889      8.31494         0.001050     -0.000920      0.001509
      2.12665      0.27134      3.36449         0.001091      0.000766     -0.000767
      4.97150      1.88371      6.45339         0.001594     -0.000728     -0.000144
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27007973 eV

  ML energy  without entropy=     -320.27007973  ML energy(sigma->0) =     -320.27007973

      MLFF:  cpu time      0.0109: real time      0.0117
     LOOP+:  cpu time      0.0109: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.96010017 E(eV): -.32027008E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1108  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00778   -14.86914   -12.33602     0.41591    -0.46051     0.36197
  in kB     -27.89409   -29.60935   -24.56506     0.82822    -0.91703     0.72080
  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.   -27.894     -29.609     -24.565       0.828      -0.917       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)
 -----------------------------------------------------------------------------------
      2.15038      0.27717      6.56972         0.002141     -0.000763      0.001882
     -4.29623      2.31920      9.15604         0.000029     -0.007300     -0.010367
      1.15067     -1.80148      4.83574        -0.025973      0.015850     -0.001493
      0.14100     -1.56449      5.19599        -0.005761      0.008542     -0.001318
      1.11400     -2.20470      3.81898        -0.007026      0.003650     -0.000303
      1.64612     -2.50668      5.51160        -0.010047      0.002034      0.000252
     -5.04732     -1.76078      9.70709        -0.001705      0.000428      0.000531
     -4.19159     -3.36959      7.79380         0.000702      0.000785      0.001064
     -3.33172     -0.84990      7.89037        -0.000224      0.001032      0.002673
     -1.68475      0.08340      9.79086         0.001881      0.001570      0.000660
     -1.71673      1.33406      2.42614         0.000526      0.000418      0.000857
     -1.66171      1.09238      7.34282         0.000824     -0.001353     -0.001067
     -1.06367      1.90834      4.89242         0.007058     -0.004995     -0.000303
     -0.79469      3.53206      6.95830         0.000175     -0.001208     -0.001639
     -0.74172     -1.37944      7.76113        -0.000475     -0.000954      0.002220
     -0.51736     -1.05945     11.93882         0.000874     -0.000378      0.000060
     -4.61657      1.49007      9.87905         0.011016     -0.002357     -0.000213
      0.78621     -3.48907      7.71568        -0.001494     -0.000993      0.000268
      0.87148      5.53208      6.61895         0.001701     -0.001924     -0.002668
      0.78878      1.11158      3.12920         0.002539      0.001494     -0.007901
      0.85546     -1.86127      9.84215         0.001629     -0.001001      0.000290
      0.90536      1.47136      6.62488         0.002577      0.000748      0.006191
      1.54521     -4.91697      9.80692         0.001975      0.000731      0.000371
      1.91724     -1.09102      7.57360        -0.000040     -0.001840     -0.001027
      1.95761     -0.55227      4.84855        -0.006464      0.003046      0.000049
     -2.11560      1.02158     12.22239        -0.000614     -0.001398      0.000801
     -5.83324     -1.31944      7.21968         0.000652     -0.000203     -0.000083
     -1.69151      6.00928      7.15082         0.002641     -0.001665      0.002336
      3.40519      1.22404      3.50707         0.001311     -0.001601      0.004030
      3.73044      0.90049      6.57159         0.002100     -0.002318     -0.001125
      4.57401      3.38586      6.99578        -0.000017     -0.000665      0.000256
     -4.59651     -1.82843      8.14620        -0.000103      0.000879      0.001926
     -1.84819     -0.27026      8.20282         0.000721      0.000441      0.002201
     -1.84943     -0.32870     11.35946         0.001477     -0.000835      0.000010
     -0.65011      5.03297      6.36383         0.001730     -0.001660     -0.000260
     -0.60619      1.97766      6.46344         0.004274     -0.002488      0.001521
     -0.56307      1.98308      3.35068         0.004422     -0.000314     -0.002367
      0.73272     -1.93645      8.23170         0.000073     -0.001457      0.000711
      0.76379     -1.94121     11.44912         0.001149     -0.001100      0.000385
      0.92223     -4.98890      8.31495         0.001059     -0.000920      0.001507
      2.12666      0.27134      3.36448         0.001097      0.000774     -0.000780
      4.97152      1.88370      6.45339         0.001591     -0.000734     -0.000138
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27013568 eV

  ML energy  without entropy=     -320.27013568  ML energy(sigma->0) =     -320.27013568

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.96173789 E(eV): -.32027014E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1109  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00730   -14.86877   -12.33501     0.41477    -0.46017     0.36161
  in kB     -27.89314   -29.60861   -24.56305     0.82594    -0.91634     0.72008
  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.   -27.893     -29.609     -24.563       0.826      -0.916       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)
 -----------------------------------------------------------------------------------
      2.15040      0.27717      6.56974         0.002139     -0.000765      0.001886
     -4.29624      2.31904      9.15581         0.000055     -0.007286     -0.010343
      1.15011     -1.80114      4.83571        -0.025952      0.015862     -0.001497
      0.14050     -1.56376      5.19588        -0.005756      0.008545     -0.001324
      1.11340     -2.20439      3.81896        -0.007016      0.003651     -0.000304
      1.64526     -2.50651      5.51162        -0.010044      0.002041      0.000254
     -5.04735     -1.76077      9.70709        -0.001704      0.000420      0.000531
     -4.19158     -3.36957      7.79381         0.000697      0.000780      0.001060
     -3.33172     -0.84989      7.89041        -0.000225      0.001024      0.002672
     -1.68471      0.08343      9.79087         0.001874      0.001574      0.000659
     -1.71672      1.33407      2.42616         0.000521      0.000413      0.000864
     -1.66170      1.09236      7.34280         0.000811     -0.001352     -0.001069
     -1.06355      1.90826      4.89241         0.007069     -0.004998     -0.000299
     -0.79469      3.53204      6.95827         0.000179     -0.001207     -0.001635
     -0.74173     -1.37946      7.76117        -0.000473     -0.000949      0.002224
     -0.51735     -1.05946     11.93882         0.000872     -0.000382      0.000054
     -4.61639      1.49003      9.87905         0.010973     -0.002343     -0.000228
      0.78619     -3.48908      7.71569        -0.001492     -0.000993      0.000267
      0.87151      5.53205      6.61891         0.001697     -0.001916     -0.002665
      0.78882      1.11160      3.12908         0.002539      0.001492     -0.007904
      0.85548     -1.86129      9.84216         0.001633     -0.001004      0.000288
      0.90540      1.47138      6.62498         0.002570      0.000738      0.006211
      1.54525     -4.91696      9.80693         0.001972      0.000725      0.000373
      1.91724     -1.09105      7.57359        -0.000036     -0.001847     -0.001031
      1.95751     -0.55222      4.84855        -0.006452      0.003056      0.000045
     -2.11561      1.02155     12.22241        -0.000602     -0.001395      0.000803
     -5.83322     -1.31944      7.21968         0.000648     -0.000206     -0.000081
     -1.69147      6.00925      7.15086         0.002636     -0.001664      0.002330
      3.40521      1.22401      3.50713         0.001314     -0.001597      0.004013
      3.73047      0.90045      6.57157         0.002097     -0.002318     -0.001121
      4.57401      3.38585      6.99578        -0.000019     -0.000667      0.000255
     -4.59651     -1.82843      8.14621        -0.000108      0.000869      0.001925
     -1.84819     -0.27025      8.20284         0.000713      0.000443      0.002200
     -1.84941     -0.32871     11.35946         0.001475     -0.000831      0.000008
     -0.65010      5.03296      6.36383         0.001728     -0.001661     -0.000259
     -0.60615      1.97763      6.46346         0.004270     -0.002490      0.001534
     -0.56303      1.98308      3.35066         0.004421     -0.000321     -0.002364
      0.73272     -1.93647      8.23170         0.000074     -0.001458      0.000708
      0.76380     -1.94122     11.44913         0.001148     -0.001105      0.000380
      0.92224     -4.98890      8.31496         0.001067     -0.000919      0.001505
      2.12667      0.27135      3.36447         0.001102      0.000781     -0.000794
      4.97153      1.88370      6.45339         0.001588     -0.000739     -0.000132
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27019159 eV

  ML energy  without entropy=     -320.27019159  ML energy(sigma->0) =     -320.27019159

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.96337555 E(eV): -.32027019E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1110  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00682   -14.86839   -12.33400     0.41363    -0.45982     0.36124
  in kB     -27.89218   -29.60785   -24.56104     0.82367    -0.91565     0.71934
  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.   -27.892     -29.608     -24.561       0.824      -0.916       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)
 -----------------------------------------------------------------------------------
      2.15042      0.27716      6.56976         0.002137     -0.000766      0.001889
     -4.29624      2.31888      9.15559         0.000081     -0.007273     -0.010318
      1.14955     -1.80080      4.83568        -0.025931      0.015874     -0.001502
      0.14000     -1.56303      5.19577        -0.005751      0.008548     -0.001329
      1.11279     -2.20408      3.81893        -0.007007      0.003652     -0.000304
      1.64439     -2.50634      5.51164        -0.010041      0.002047      0.000256
     -5.04738     -1.76076      9.70710        -0.001703      0.000412      0.000531
     -4.19157     -3.36956      7.79383         0.000692      0.000775      0.001056
     -3.33173     -0.84987      7.89045        -0.000227      0.001017      0.002671
     -1.68468      0.08345      9.79088         0.001866      0.001579      0.000658
     -1.71671      1.33408      2.42617         0.000516      0.000409      0.000871
     -1.66168      1.09234      7.34278         0.000799     -0.001351     -0.001072
     -1.06344      1.90818      4.89241         0.007079     -0.005002     -0.000295
     -0.79469      3.53203      6.95824         0.000182     -0.001207     -0.001630
     -0.74173     -1.37947      7.76120        -0.000472     -0.000944      0.002227
     -0.51733     -1.05946     11.93883         0.000869     -0.000386      0.000047
     -4.61621      1.48999      9.87905         0.010929     -0.002328     -0.000242
      0.78616     -3.48910      7.71569        -0.001490     -0.000993      0.000266
      0.87153      5.53201      6.61886         0.001692     -0.001907     -0.002661
      0.78886      1.11163      3.12895         0.002539      0.001491     -0.007907
      0.85551     -1.86130      9.84216         0.001637     -0.001007      0.000286
      0.90544      1.47139      6.62508         0.002562      0.000728      0.006231
      1.54528     -4.91694      9.80693         0.001969      0.000718      0.000375
      1.91723     -1.09108      7.57357        -0.000033     -0.001853     -0.001035
      1.95740     -0.55217      4.84855        -0.006439      0.003066      0.000042
     -2.11563      1.02153     12.22242        -0.000591     -0.001393      0.000806
     -5.83321     -1.31945      7.21967         0.000645     -0.000210     -0.000079
     -1.69142      6.00923      7.15089         0.002631     -0.001664      0.002324
      3.40523      1.22399      3.50720         0.001318     -0.001593      0.003995
      3.73050      0.90042      6.57155         0.002094     -0.002318     -0.001117
      4.57401      3.38583      6.99579        -0.000022     -0.000669      0.000254
     -4.59651     -1.82842      8.14623        -0.000113      0.000860      0.001923
     -1.84818     -0.27025      8.20286         0.000704      0.000444      0.002199
     -1.84940     -0.32871     11.35946         0.001474     -0.000826      0.000007
     -0.65008      5.03294      6.36383         0.001727     -0.001661     -0.000259
     -0.60611      1.97761      6.46347         0.004266     -0.002493      0.001546
     -0.56299      1.98308      3.35064         0.004420     -0.000329     -0.002362
      0.73272     -1.93648      8.23171         0.000076     -0.001458      0.000705
      0.76381     -1.94123     11.44913         0.001146     -0.001111      0.000376
      0.92225     -4.98891      8.31498         0.001076     -0.000919      0.001504
      2.12668      0.27136      3.36447         0.001108      0.000788     -0.000807
      4.97155      1.88369      6.45338         0.001585     -0.000745     -0.000127
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27024746 eV

  ML energy  without entropy=     -320.27024746  ML energy(sigma->0) =     -320.27024746

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.96501317 E(eV): -.32027025E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1111  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00633   -14.86800   -12.33298     0.41249    -0.45948     0.36087
  in kB     -27.89121   -29.60708   -24.55902     0.82141    -0.91497     0.71860
  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.   -27.891     -29.607     -24.559       0.821      -0.915       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)
 -----------------------------------------------------------------------------------
      2.15044      0.27715      6.56978         0.002135     -0.000768      0.001893
     -4.29624      2.31872      9.15536         0.000106     -0.007260     -0.010294
      1.14899     -1.80046      4.83565        -0.025911      0.015886     -0.001506
      0.13950     -1.56229      5.19566        -0.005745      0.008551     -0.001334
      1.11218     -2.20376      3.81891        -0.006997      0.003653     -0.000304
      1.64353     -2.50616      5.51166        -0.010039      0.002053      0.000258
     -5.04741     -1.76075      9.70711        -0.001702      0.000404      0.000531
     -4.19155     -3.36955      7.79385         0.000686      0.000770      0.001052
     -3.33173     -0.84985      7.89049        -0.000228      0.001009      0.002670
     -1.68465      0.08348      9.79089         0.001859      0.001583      0.000657
     -1.71670      1.33408      2.42618         0.000511      0.000404      0.000879
     -1.66167      1.09231      7.34277         0.000786     -0.001350     -0.001074
     -1.06333      1.90810      4.89240         0.007089     -0.005005     -0.000291
     -0.79469      3.53201      6.95822         0.000186     -0.001207     -0.001626
     -0.74174     -1.37949      7.76124        -0.000470     -0.000940      0.002230
     -0.51732     -1.05947     11.93883         0.000866     -0.000390      0.000041
     -4.61603      1.48995      9.87905         0.010887     -0.002314     -0.000256
      0.78614     -3.48912      7.71570        -0.001488     -0.000993      0.000266
      0.87156      5.53198      6.61882         0.001687     -0.001899     -0.002658
      0.78890      1.11165      3.12882         0.002539      0.001489     -0.007911
      0.85553     -1.86132      9.84217         0.001641     -0.001010      0.000284
      0.90549      1.47140      6.62518         0.002555      0.000718      0.006250
      1.54531     -4.91693      9.80694         0.001967      0.000712      0.000378
      1.91723     -1.09111      7.57355        -0.000030     -0.001859     -0.001040
      1.95730     -0.55213      4.84856        -0.006427      0.003076      0.000038
     -2.11564      1.02151     12.22243        -0.000580     -0.001390      0.000809
     -5.83320     -1.31945      7.21967         0.000642     -0.000213     -0.000077
     -1.69138      6.00920      7.15093         0.002626     -0.001663      0.002319
      3.40525      1.22396      3.50727         0.001321     -0.001590      0.003977
      3.73054      0.90038      6.57154         0.002091     -0.002318     -0.001113
      4.57401      3.38582      6.99579        -0.000024     -0.000671      0.000253
     -4.59651     -1.82841      8.14625        -0.000117      0.000850      0.001921
     -1.84817     -0.27024      8.20288         0.000696      0.000445      0.002198
     -1.84938     -0.32872     11.35946         0.001473     -0.000822      0.000005
     -0.65006      5.03293      6.36383         0.001725     -0.001662     -0.000258
     -0.60607      1.97759      6.46348         0.004262     -0.002495      0.001559
     -0.56295      1.98308      3.35062         0.004419     -0.000336     -0.002359
      0.73272     -1.93649      8.23172         0.000077     -0.001459      0.000701
      0.76382     -1.94124     11.44913         0.001144     -0.001117      0.000372
      0.92226     -4.98892      8.31499         0.001085     -0.000918      0.001502
      2.12669      0.27136      3.36446         0.001113      0.000795     -0.000820
      4.97156      1.88369      6.45338         0.001582     -0.000751     -0.000121
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27030329 eV

  ML energy  without entropy=     -320.27030329  ML energy(sigma->0) =     -320.27030329

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.96665073 E(eV): -.32027030E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1112  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00584   -14.86761   -12.33197     0.41136    -0.45913     0.36049
  in kB     -27.89023   -29.60629   -24.55701     0.81916    -0.91428     0.71785
  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.   -27.890     -29.606     -24.557       0.819      -0.914       0.718
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.15046      0.27714      6.56980         0.002134     -0.000770      0.001897
     -4.29624      2.31857      9.15514         0.000130     -0.007247     -0.010271
      1.14843     -1.80012      4.83561        -0.025891      0.015898     -0.001510
      0.13901     -1.56156      5.19555        -0.005740      0.008554     -0.001340
      1.11157     -2.20345      3.81888        -0.006988      0.003653     -0.000304
      1.64266     -2.50599      5.51169        -0.010036      0.002059      0.000260
     -5.04743     -1.76075      9.70712        -0.001701      0.000396      0.000531
     -4.19154     -3.36953      7.79387         0.000681      0.000765      0.001049
     -3.33173     -0.84983      7.89054        -0.000229      0.001002      0.002670
     -1.68462      0.08350      9.79090         0.001851      0.001587      0.000656
     -1.71669      1.33409      2.42620         0.000507      0.000399      0.000885
     -1.66166      1.09229      7.34275         0.000774     -0.001349     -0.001077
     -1.06321      1.90802      4.89240         0.007099     -0.005009     -0.000287
     -0.79468      3.53199      6.95819         0.000190     -0.001206     -0.001622
     -0.74175     -1.37950      7.76127        -0.000469     -0.000935      0.002234
     -0.51731     -1.05947     11.93883         0.000864     -0.000393      0.000035
     -4.61585      1.48991      9.87904         0.010845     -0.002301     -0.000269
      0.78612     -3.48913      7.71570        -0.001486     -0.000994      0.000265
      0.87159      5.53195      6.61878         0.001683     -0.001891     -0.002655
      0.78894      1.11167      3.12870         0.002539      0.001488     -0.007914
      0.85556     -1.86134      9.84217         0.001645     -0.001013      0.000282
      0.90553      1.47141      6.62528         0.002548      0.000709      0.006269
      1.54534     -4.91692      9.80695         0.001964      0.000706      0.000380
      1.91723     -1.09114      7.57354        -0.000027     -0.001865     -0.001044
      1.95719     -0.55208      4.84856        -0.006414      0.003086      0.000035
     -2.11565      1.02149     12.22245        -0.000569     -0.001388      0.000811
     -5.83319     -1.31945      7.21967         0.000638     -0.000216     -0.000076
     -1.69134      6.00917      7.15097         0.002622     -0.001662      0.002313
      3.40527      1.22393      3.50733         0.001324     -0.001586      0.003960
      3.73057      0.90034      6.57152         0.002088     -0.002318     -0.001109
      4.57401      3.38581      6.99580        -0.000026     -0.000674      0.000252
     -4.59651     -1.82840      8.14627        -0.000122      0.000841      0.001919
     -1.84817     -0.27024      8.20290         0.000688      0.000446      0.002197
     -1.84937     -0.32873     11.35946         0.001471     -0.000818      0.000004
     -0.65005      5.03291      6.36382         0.001723     -0.001662     -0.000258
     -0.60603      1.97757      6.46350         0.004258     -0.002498      0.001571
     -0.56291      1.98307      3.35059         0.004418     -0.000343     -0.002357
      0.73272     -1.93651      8.23172         0.000079     -0.001459      0.000698
      0.76383     -1.94125     11.44914         0.001143     -0.001122      0.000367
      0.92227     -4.98893      8.31500         0.001094     -0.000918      0.001500
      2.12670      0.27137      3.36445         0.001119      0.000802     -0.000833
      4.97158      1.88368      6.45338         0.001580     -0.000756     -0.000116
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27035908 eV

  ML energy  without entropy=     -320.27035908  ML energy(sigma->0) =     -320.27035908

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.96828824 E(eV): -.32027036E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1113  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00534   -14.86721   -12.33096     0.41024    -0.45879     0.36011
  in kB     -27.88923   -29.60550   -24.55499     0.81692    -0.91359     0.71710
  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.   -27.889     -29.605     -24.555       0.817      -0.914       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)
 -----------------------------------------------------------------------------------
      2.15048      0.27714      6.56981         0.002132     -0.000772      0.001900
     -4.29624      2.31841      9.15492         0.000154     -0.007235     -0.010248
      1.14787     -1.79978      4.83558        -0.025871      0.015909     -0.001514
      0.13851     -1.56083      5.19544        -0.005735      0.008558     -0.001345
      1.11097     -2.20313      3.81885        -0.006978      0.003654     -0.000305
      1.64180     -2.50582      5.51171        -0.010034      0.002065      0.000261
     -5.04746     -1.76074      9.70713        -0.001700      0.000388      0.000531
     -4.19153     -3.36952      7.79388         0.000676      0.000760      0.001045
     -3.33174     -0.84982      7.89058        -0.000231      0.000995      0.002669
     -1.68459      0.08353      9.79091         0.001844      0.001591      0.000655
     -1.71668      1.33410      2.42621         0.000502      0.000395      0.000892
     -1.66164      1.09227      7.34273         0.000762     -0.001349     -0.001079
     -1.06310      1.90794      4.89239         0.007109     -0.005013     -0.000283
     -0.79468      3.53197      6.95816         0.000193     -0.001206     -0.001618
     -0.74176     -1.37952      7.76131        -0.000467     -0.000930      0.002237
     -0.51729     -1.05948     11.93883         0.000861     -0.000397      0.000028
     -4.61567      1.48988      9.87904         0.010803     -0.002287     -0.000282
      0.78609     -3.48915      7.71571        -0.001484     -0.000994      0.000264
      0.87162      5.53192      6.61873         0.001679     -0.001883     -0.002652
      0.78899      1.11170      3.12857         0.002538      0.001487     -0.007917
      0.85559     -1.86135      9.84218         0.001649     -0.001015      0.000280
      0.90557      1.47143      6.62538         0.002541      0.000699      0.006288
      1.54537     -4.91691      9.80695         0.001962      0.000699      0.000382
      1.91723     -1.09117      7.57352        -0.000024     -0.001870     -0.001048
      1.95709     -0.55203      4.84856        -0.006402      0.003096      0.000031
     -2.11566      1.02146     12.22246        -0.000558     -0.001385      0.000814
     -5.83318     -1.31946      7.21967         0.000635     -0.000219     -0.000074
     -1.69130      6.00915      7.15101         0.002617     -0.001661      0.002307
      3.40529      1.22391      3.50740         0.001328     -0.001582      0.003943
      3.73061      0.90031      6.57150         0.002085     -0.002318     -0.001105
      4.57401      3.38580      6.99580        -0.000028     -0.000676      0.000251
     -4.59651     -1.82839      8.14628        -0.000126      0.000831      0.001918
     -1.84816     -0.27024      8.20292         0.000680      0.000448      0.002196
     -1.84936     -0.32874     11.35946         0.001470     -0.000813      0.000003
     -0.65003      5.03290      6.36382         0.001721     -0.001663     -0.000257
     -0.60599      1.97754      6.46351         0.004254     -0.002500      0.001583
     -0.56287      1.98307      3.35057         0.004417     -0.000350     -0.002355
      0.73272     -1.93652      8.23173         0.000081     -0.001460      0.000695
      0.76384     -1.94126     11.44914         0.001141     -0.001127      0.000363
      0.92228     -4.98894      8.31502         0.001102     -0.000917      0.001499
      2.12671      0.27138      3.36445         0.001125      0.000809     -0.000846
      4.97159      1.88367      6.45338         0.001577     -0.000761     -0.000110
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27041483 eV

  ML energy  without entropy=     -320.27041483  ML energy(sigma->0) =     -320.27041483

      MLFF:  cpu time      0.0098: real time      0.0145
     LOOP+:  cpu time      0.0098: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.96992569 E(eV): -.32027041E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1114  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00483   -14.86680   -12.32994     0.40912    -0.45844     0.35973
  in kB     -27.88823   -29.60469   -24.55297     0.81470    -0.91291     0.71634
  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.   -27.888     -29.605     -24.553       0.815      -0.913       0.716
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.15050      0.27713      6.56983         0.002130     -0.000773      0.001904
     -4.29624      2.31825      9.15469         0.000178     -0.007223     -0.010225
      1.14731     -1.79944      4.83555        -0.025851      0.015921     -0.001518
      0.13802     -1.56009      5.19532        -0.005729      0.008561     -0.001350
      1.11036     -2.20282      3.81883        -0.006969      0.003655     -0.000305
      1.64093     -2.50564      5.51173        -0.010031      0.002071      0.000263
     -5.04749     -1.76073      9.70714        -0.001699      0.000381      0.000531
     -4.19152     -3.36951      7.79390         0.000670      0.000755      0.001041
     -3.33174     -0.84980      7.89062        -0.000232      0.000987      0.002668
     -1.68456      0.08355      9.79092         0.001836      0.001595      0.000655
     -1.71667      1.33410      2.42622         0.000497      0.000390      0.000899
     -1.66163      1.09225      7.34271         0.000750     -0.001348     -0.001081
     -1.06299      1.90786      4.89239         0.007119     -0.005016     -0.000279
     -0.79468      3.53195      6.95814         0.000197     -0.001206     -0.001614
     -0.74176     -1.37953      7.76134        -0.000466     -0.000926      0.002240
     -0.51728     -1.05948     11.93883         0.000859     -0.000401      0.000022
     -4.61549      1.48984      9.87904         0.010761     -0.002274     -0.000294
      0.78607     -3.48916      7.71571        -0.001482     -0.000994      0.000263
      0.87164      5.53189      6.61869         0.001674     -0.001875     -0.002649
      0.78903      1.11172      3.12844         0.002538      0.001485     -0.007919
      0.85561     -1.86137      9.84218         0.001653     -0.001018      0.000278
      0.90561      1.47144      6.62547         0.002534      0.000690      0.006307
      1.54540     -4.91690      9.80696         0.001959      0.000693      0.000385
      1.91723     -1.09120      7.57350        -0.000020     -0.001876     -0.001052
      1.95698     -0.55198      4.84856        -0.006390      0.003105      0.000028
     -2.11567      1.02144     12.22247        -0.000547     -0.001382      0.000817
     -5.83317     -1.31946      7.21967         0.000632     -0.000222     -0.000072
     -1.69125      6.00912      7.15105         0.002612     -0.001661      0.002302
      3.40532      1.22388      3.50746         0.001331     -0.001578      0.003926
      3.73064      0.90027      6.57148         0.002082     -0.002318     -0.001101
      4.57401      3.38579      6.99580        -0.000030     -0.000678      0.000250
     -4.59651     -1.82838      8.14630        -0.000131      0.000822      0.001916
     -1.84815     -0.27023      8.20294         0.000672      0.000449      0.002196
     -1.84934     -0.32875     11.35946         0.001469     -0.000809      0.000001
     -0.65002      5.03288      6.36382         0.001719     -0.001663     -0.000257
     -0.60595      1.97752      6.46352         0.004250     -0.002503      0.001595
     -0.56283      1.98307      3.35055         0.004417     -0.000357     -0.002352
      0.73273     -1.93653      8.23174         0.000082     -0.001460      0.000691
      0.76385     -1.94127     11.44914         0.001139     -0.001133      0.000359
      0.92229     -4.98895      8.31503         0.001111     -0.000916      0.001497
      2.12672      0.27139      3.36444         0.001130      0.000816     -0.000859
      4.97161      1.88367      6.45338         0.001575     -0.000767     -0.000105
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27047054 eV

  ML energy  without entropy=     -320.27047054  ML energy(sigma->0) =     -320.27047054

      MLFF:  cpu time      0.0098: real time      0.0144
     LOOP+:  cpu time      0.0098: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.97156310 E(eV): -.32027047E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1115  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00432   -14.86639   -12.32893     0.40801    -0.45810     0.35935
  in kB     -27.88721   -29.60387   -24.55095     0.81249    -0.91223     0.71558
  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.   -27.887     -29.604     -24.551       0.812      -0.912       0.716
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.15052      0.27712      6.56985         0.002128     -0.000775      0.001907
     -4.29624      2.31809      9.15447         0.000201     -0.007212     -0.010203
      1.14675     -1.79910      4.83552        -0.025831      0.015933     -0.001521
      0.13752     -1.55936      5.19521        -0.005724      0.008564     -0.001355
      1.10976     -2.20251      3.81880        -0.006959      0.003656     -0.000305
      1.64007     -2.50547      5.51175        -0.010028      0.002077      0.000265
     -5.04752     -1.76072      9.70715        -0.001698      0.000373      0.000531
     -4.19151     -3.36950      7.79392         0.000665      0.000750      0.001038
     -3.33174     -0.84978      7.89067        -0.000233      0.000980      0.002668
     -1.68453      0.08358      9.79093         0.001829      0.001599      0.000654
     -1.71667      1.33411      2.42624         0.000493      0.000386      0.000906
     -1.66162      1.09223      7.34270         0.000738     -0.001347     -0.001084
     -1.06287      1.90778      4.89238         0.007128     -0.005020     -0.000275
     -0.79467      3.53193      6.95811         0.000201     -0.001206     -0.001611
     -0.74177     -1.37955      7.76138        -0.000464     -0.000921      0.002244
     -0.51726     -1.05949     11.93883         0.000856     -0.000405      0.000016
     -4.61531      1.48980      9.87903         0.010720     -0.002261     -0.000306
      0.78604     -3.48918      7.71572        -0.001480     -0.000994      0.000262
      0.87167      5.53186      6.61865         0.001670     -0.001868     -0.002646
      0.78907      1.11175      3.12831         0.002538      0.001484     -0.007922
      0.85564     -1.86138      9.84219         0.001657     -0.001021      0.000276
      0.90565      1.47145      6.62557         0.002527      0.000680      0.006325
      1.54544     -4.91688      9.80696         0.001957      0.000687      0.000387
      1.91723     -1.09123      7.57349        -0.000017     -0.001882     -0.001057
      1.95688     -0.55193      4.84856        -0.006378      0.003115      0.000024
     -2.11568      1.02142     12.22248        -0.000537     -0.001380      0.000819
     -5.83316     -1.31946      7.21967         0.000629     -0.000225     -0.000070
     -1.69121      6.00909      7.15108         0.002608     -0.001660      0.002296
      3.40534      1.22386      3.50753         0.001334     -0.001575      0.003909
      3.73067      0.90023      6.57146         0.002080     -0.002318     -0.001097
      4.57401      3.38578      6.99581        -0.000032     -0.000680      0.000249
     -4.59651     -1.82838      8.14632        -0.000135      0.000813      0.001914
     -1.84815     -0.27023      8.20296         0.000664      0.000450      0.002195
     -1.84933     -0.32875     11.35946         0.001468     -0.000804      0.000000
     -0.65000      5.03287      6.36382         0.001717     -0.001663     -0.000256
     -0.60591      1.97750      6.46354         0.004246     -0.002505      0.001607
     -0.56279      1.98307      3.35053         0.004416     -0.000364     -0.002350
      0.73273     -1.93655      8.23174         0.000084     -0.001460      0.000688
      0.76386     -1.94128     11.44915         0.001138     -0.001138      0.000354
      0.92230     -4.98895      8.31505         0.001119     -0.000916      0.001495
      2.12673      0.27139      3.36443         0.001136      0.000823     -0.000871
      4.97162      1.88366      6.45338         0.001572     -0.000772     -0.000100
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27052621 eV

  ML energy  without entropy=     -320.27052621  ML energy(sigma->0) =     -320.27052621

      MLFF:  cpu time      0.0107: real time      0.0120
     LOOP+:  cpu time      0.0107: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.97320046 E(eV): -.32027053E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1116  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00381   -14.86597   -12.32791     0.40691    -0.45776     0.35896
  in kB     -27.88618   -29.60304   -24.54893     0.81028    -0.91154     0.71481
  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.   -27.886     -29.603     -24.549       0.810      -0.912       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)
 -----------------------------------------------------------------------------------
      2.15054      0.27711      6.56987         0.002126     -0.000776      0.001910
     -4.29624      2.31794      9.15425         0.000223     -0.007202     -0.010182
      1.14620     -1.79876      4.83549        -0.025811      0.015945     -0.001525
      0.13702     -1.55862      5.19510        -0.005719      0.008567     -0.001360
      1.10916     -2.20219      3.81878        -0.006950      0.003656     -0.000305
      1.63920     -2.50529      5.51177        -0.010026      0.002083      0.000267
     -5.04754     -1.76072      9.70715        -0.001697      0.000366      0.000531
     -4.19150     -3.36948      7.79394         0.000660      0.000746      0.001034
     -3.33175     -0.84977      7.89071        -0.000235      0.000973      0.002667
     -1.68450      0.08360      9.79094         0.001821      0.001604      0.000653
     -1.71666      1.33412      2.42625         0.000488      0.000381      0.000913
     -1.66160      1.09221      7.34268         0.000726     -0.001346     -0.001086
     -1.06276      1.90769      4.89238         0.007138     -0.005024     -0.000271
     -0.79467      3.53191      6.95809         0.000204     -0.001205     -0.001607
     -0.74178     -1.37956      7.76142        -0.000463     -0.000917      0.002247
     -0.51725     -1.05950     11.93883         0.000854     -0.000409      0.000010
     -4.61514      1.48976      9.87903         0.010680     -0.002248     -0.000317
      0.78602     -3.48920      7.71572        -0.001478     -0.000994      0.000261
      0.87170      5.53183      6.61861         0.001666     -0.001860     -0.002643
      0.78911      1.11177      3.12819         0.002538      0.001482     -0.007925
      0.85566     -1.86140      9.84219         0.001661     -0.001023      0.000274
      0.90569      1.47146      6.62568         0.002521      0.000671      0.006344
      1.54547     -4.91687      9.80697         0.001955      0.000681      0.000389
      1.91723     -1.09126      7.57347        -0.000014     -0.001887     -0.001061
      1.95677     -0.55188      4.84856        -0.006366      0.003124      0.000021
     -2.11569      1.02140     12.22250        -0.000526     -0.001377      0.000822
     -5.83315     -1.31946      7.21967         0.000625     -0.000228     -0.000068
     -1.69117      6.00907      7.15112         0.002603     -0.001659      0.002291
      3.40536      1.22383      3.50759         0.001337     -0.001571      0.003892
      3.73071      0.90019      6.57145         0.002077     -0.002318     -0.001093
      4.57401      3.38577      6.99581        -0.000034     -0.000682      0.000248
     -4.59652     -1.82837      8.14634        -0.000140      0.000804      0.001913
     -1.84814     -0.27022      8.20298         0.000656      0.000452      0.002194
     -1.84932     -0.32876     11.35946         0.001466     -0.000800     -0.000001
     -0.64999      5.03285      6.36381         0.001716     -0.001664     -0.000256
     -0.60587      1.97747      6.46355         0.004243     -0.002508      0.001618
     -0.56275      1.98306      3.35051         0.004415     -0.000372     -0.002348
      0.73273     -1.93656      8.23175         0.000085     -0.001460      0.000685
      0.76388     -1.94129     11.44915         0.001136     -0.001143      0.000350
      0.92231     -4.98896      8.31506         0.001128     -0.000915      0.001494
      2.12674      0.27140      3.36443         0.001141      0.000830     -0.000884
      4.97163      1.88365      6.45338         0.001570     -0.000777     -0.000095
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27058185 eV

  ML energy  without entropy=     -320.27058185  ML energy(sigma->0) =     -320.27058185

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.97483777 E(eV): -.32027058E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1117  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00329   -14.86555   -12.32690     0.40581    -0.45741     0.35857
  in kB     -27.88514   -29.60219   -24.54690     0.80809    -0.91086     0.71403
  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.   -27.885     -29.602     -24.547       0.808      -0.911       0.714
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.15056      0.27711      6.56989         0.002125     -0.000778      0.001914
     -4.29624      2.31778      9.15403         0.000245     -0.007192     -0.010160
      1.14564     -1.79842      4.83545        -0.025792      0.015956     -0.001529
      0.13653     -1.55788      5.19498        -0.005714      0.008570     -0.001365
      1.10855     -2.20188      3.81875        -0.006941      0.003657     -0.000306
      1.63834     -2.50511      5.51179        -0.010023      0.002089      0.000269
     -5.04757     -1.76071      9.70716        -0.001696      0.000359      0.000531
     -4.19149     -3.36947      7.79395         0.000654      0.000741      0.001031
     -3.33175     -0.84975      7.89075        -0.000236      0.000966      0.002666
     -1.68447      0.08363      9.79095         0.001814      0.001608      0.000652
     -1.71665      1.33412      2.42627         0.000484      0.000377      0.000919
     -1.66159      1.09218      7.34266         0.000715     -0.001345     -0.001088
     -1.06264      1.90761      4.89237         0.007147     -0.005027     -0.000268
     -0.79467      3.53189      6.95806         0.000208     -0.001205     -0.001603
     -0.74179     -1.37958      7.76145        -0.000461     -0.000912      0.002250
     -0.51724     -1.05950     11.93883         0.000851     -0.000412      0.000004
     -4.61496      1.48972      9.87903         0.010640     -0.002236     -0.000328
      0.78600     -3.48921      7.71572        -0.001476     -0.000994      0.000260
      0.87173      5.53180      6.61856         0.001661     -0.001852     -0.002641
      0.78915      1.11179      3.12806         0.002538      0.001481     -0.007928
      0.85569     -1.86142      9.84219         0.001665     -0.001026      0.000273
      0.90573      1.47147      6.62578         0.002514      0.000662      0.006362
      1.54550     -4.91686      9.80698         0.001952      0.000675      0.000391
      1.91723     -1.09129      7.57345        -0.000011     -0.001893     -0.001065
      1.95667     -0.55183      4.84856        -0.006354      0.003134      0.000018
     -2.11570      1.02137     12.22251        -0.000516     -0.001375      0.000824
     -5.83314     -1.31947      7.21967         0.000622     -0.000231     -0.000066
     -1.69113      6.00904      7.15116         0.002599     -0.001659      0.002285
      3.40538      1.22381      3.50766         0.001340     -0.001567      0.003876
      3.73074      0.90016      6.57143         0.002074     -0.002318     -0.001089
      4.57401      3.38576      6.99582        -0.000035     -0.000684      0.000246
     -4.59652     -1.82836      8.14636        -0.000144      0.000795      0.001911
     -1.84813     -0.27022      8.20300         0.000648      0.000453      0.002193
     -1.84930     -0.32877     11.35946         0.001465     -0.000796     -0.000003
     -0.64997      5.03284      6.36381         0.001714     -0.001664     -0.000255
     -0.60583      1.97745      6.46357         0.004239     -0.002510      0.001630
     -0.56271      1.98306      3.35049         0.004414     -0.000379     -0.002345
      0.73273     -1.93657      8.23176         0.000087     -0.001460      0.000682
      0.76389     -1.94130     11.44915         0.001135     -0.001148      0.000346
      0.92232     -4.98897      8.31507         0.001136     -0.000914      0.001492
      2.12675      0.27141      3.36442         0.001147      0.000837     -0.000896
      4.97165      1.88364      6.45338         0.001567     -0.000782     -0.000090
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27063744 eV

  ML energy  without entropy=     -320.27063744  ML energy(sigma->0) =     -320.27063744

      MLFF:  cpu time      0.0112: real time      0.0114
     LOOP+:  cpu time      0.0112: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.97647503 E(eV): -.32027064E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1118  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00276   -14.86512   -12.32588     0.40471    -0.45707     0.35818
  in kB     -27.88409   -29.60134   -24.54488     0.80591    -0.91018     0.71325
  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.   -27.884     -29.601     -24.545       0.806      -0.910       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)
 -----------------------------------------------------------------------------------
      2.15058      0.27710      6.56990         0.002123     -0.000779      0.001917
     -4.29623      2.31762      9.15380         0.000267     -0.007182     -0.010140
      1.14508     -1.79807      4.83542        -0.025772      0.015968     -0.001532
      0.13603     -1.55715      5.19487        -0.005709      0.008573     -0.001370
      1.10795     -2.20156      3.81872        -0.006932      0.003658     -0.000306
      1.63747     -2.50494      5.51182        -0.010021      0.002095      0.000271
     -5.04760     -1.76071      9.70717        -0.001695      0.000351      0.000531
     -4.19147     -3.36946      7.79397         0.000649      0.000736      0.001028
     -3.33175     -0.84973      7.89080        -0.000237      0.000959      0.002666
     -1.68444      0.08366      9.79096         0.001807      0.001612      0.000651
     -1.71664      1.33413      2.42628         0.000479      0.000372      0.000926
     -1.66158      1.09216      7.34264         0.000703     -0.001344     -0.001090
     -1.06253      1.90753      4.89237         0.007157     -0.005031     -0.000264
     -0.79467      3.53187      6.95803         0.000211     -0.001205     -0.001600
     -0.74179     -1.37959      7.76149        -0.000460     -0.000908      0.002253
     -0.51722     -1.05951     11.93883         0.000849     -0.000416     -0.000002
     -4.61479      1.48969      9.87902         0.010600     -0.002224     -0.000339
      0.78597     -3.48923      7.71573        -0.001474     -0.000994      0.000259
      0.87175      5.53177      6.61852         0.001657     -0.001844     -0.002638
      0.78919      1.11182      3.12793         0.002538      0.001480     -0.007931
      0.85572     -1.86143      9.84220         0.001669     -0.001028      0.000271
      0.90578      1.47149      6.62588         0.002507      0.000652      0.006380
      1.54553     -4.91685      9.80698         0.001950      0.000669      0.000393
      1.91723     -1.09132      7.57344        -0.000008     -0.001898     -0.001069
      1.95657     -0.55178      4.84856        -0.006342      0.003143      0.000014
     -2.11571      1.02135     12.22252        -0.000506     -0.001373      0.000826
     -5.83313     -1.31947      7.21966         0.000619     -0.000234     -0.000064
     -1.69108      6.00901      7.15120         0.002594     -0.001658      0.002280
      3.40540      1.22378      3.50772         0.001343     -0.001564      0.003859
      3.73078      0.90012      6.57141         0.002072     -0.002318     -0.001086
      4.57401      3.38575      6.99582        -0.000037     -0.000686      0.000245
     -4.59652     -1.82835      8.14637        -0.000149      0.000786      0.001909
     -1.84813     -0.27021      8.20302         0.000640      0.000455      0.002193
     -1.84929     -0.32878     11.35946         0.001464     -0.000791     -0.000004
     -0.64995      5.03282      6.36381         0.001712     -0.001665     -0.000255
     -0.60579      1.97743      6.46358         0.004235     -0.002513      0.001641
     -0.56267      1.98306      3.35046         0.004413     -0.000386     -0.002343
      0.73273     -1.93659      8.23176         0.000089     -0.001460      0.000679
      0.76390     -1.94131     11.44916         0.001134     -0.001153      0.000342
      0.92233     -4.98898      8.31509         0.001144     -0.000913      0.001490
      2.12676      0.27141      3.36441         0.001152      0.000843     -0.000908
      4.97166      1.88364      6.45337         0.001565     -0.000787     -0.000085
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27069301 eV

  ML energy  without entropy=     -320.27069301  ML energy(sigma->0) =     -320.27069301

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.97811225 E(eV): -.32027069E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1119  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00223   -14.86468   -12.32486     0.40362    -0.45673     0.35778
  in kB     -27.88303   -29.60047   -24.54285     0.80375    -0.90950     0.71246
  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.   -27.883     -29.600     -24.543       0.804      -0.910       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)
 -----------------------------------------------------------------------------------
      2.15060      0.27709      6.56992         0.002121     -0.000780      0.001920
     -4.29623      2.31747      9.15358         0.000288     -0.007173     -0.010119
      1.14452     -1.79773      4.83539        -0.025753      0.015979     -0.001536
      0.13554     -1.55641      5.19475        -0.005703      0.008577     -0.001375
      1.10735     -2.20125      3.81870        -0.006923      0.003659     -0.000306
      1.63661     -2.50476      5.51184        -0.010018      0.002101      0.000273
     -5.04763     -1.76070      9.70718        -0.001694      0.000344      0.000531
     -4.19146     -3.36945      7.79399         0.000644      0.000731      0.001024
     -3.33176     -0.84972      7.89084        -0.000238      0.000952      0.002665
     -1.68441      0.08368      9.79097         0.001799      0.001616      0.000651
     -1.71663      1.33414      2.42629         0.000475      0.000368      0.000932
     -1.66157      1.09214      7.34263         0.000692     -0.001343     -0.001092
     -1.06241      1.90745      4.89236         0.007166     -0.005035     -0.000260
     -0.79466      3.53185      6.95801         0.000215     -0.001205     -0.001596
     -0.74180     -1.37961      7.76152        -0.000459     -0.000903      0.002257
     -0.51721     -1.05952     11.93883         0.000846     -0.000420     -0.000008
     -4.61461      1.48965      9.87902         0.010561     -0.002212     -0.000349
      0.78595     -3.48924      7.71573        -0.001472     -0.000994      0.000259
      0.87178      5.53173      6.61848         0.001653     -0.001837     -0.002635
      0.78923      1.11184      3.12780         0.002538      0.001478     -0.007934
      0.85574     -1.86145      9.84220         0.001673     -0.001031      0.000269
      0.90582      1.47150      6.62598         0.002500      0.000643      0.006397
      1.54556     -4.91684      9.80699         0.001948      0.000664      0.000395
      1.91723     -1.09135      7.57342        -0.000005     -0.001903     -0.001073
      1.95646     -0.55173      4.84856        -0.006330      0.003152      0.000011
     -2.11571      1.02133     12.22254        -0.000495     -0.001370      0.000829
     -5.83312     -1.31948      7.21966         0.000616     -0.000237     -0.000063
     -1.69104      6.00899      7.15123         0.002590     -0.001657      0.002275
      3.40542      1.22375      3.50779         0.001347     -0.001560      0.003843
      3.73081      0.90008      6.57139         0.002069     -0.002317     -0.001082
      4.57401      3.38574      6.99582        -0.000039     -0.000688      0.000244
     -4.59652     -1.82834      8.14639        -0.000153      0.000777      0.001908
     -1.84812     -0.27021      8.20304         0.000632      0.000456      0.002192
     -1.84928     -0.32878     11.35946         0.001462     -0.000787     -0.000005
     -0.64994      5.03281      6.36381         0.001710     -0.001665     -0.000254
     -0.60576      1.97741      6.46360         0.004232     -0.002515      0.001652
     -0.56263      1.98305      3.35044         0.004412     -0.000393     -0.002341
      0.73273     -1.93660      8.23177         0.000090     -0.001460      0.000675
      0.76391     -1.94132     11.44916         0.001132     -0.001157      0.000337
      0.92234     -4.98899      8.31510         0.001152     -0.000913      0.001489
      2.12677      0.27142      3.36440         0.001158      0.000850     -0.000920
      4.97168      1.88363      6.45337         0.001563     -0.000792     -0.000080
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27074853 eV

  ML energy  without entropy=     -320.27074853  ML energy(sigma->0) =     -320.27074853

      MLFF:  cpu time      0.0112: real time      0.0114
     LOOP+:  cpu time      0.0112: real time      0.0114

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.97974942 E(eV): -.32027075E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1120  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00169   -14.86424   -12.32384     0.40254    -0.45639     0.35738
  in kB     -27.88196   -29.59959   -24.54082     0.80159    -0.90883     0.71167
  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.   -27.882     -29.600     -24.541       0.801      -0.909       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)
 -----------------------------------------------------------------------------------
      2.15062      0.27708      6.56994         0.002120     -0.000782      0.001923
     -4.29623      2.31731      9.15336         0.000308     -0.007164     -0.010099
      1.14397     -1.79739      4.83536        -0.025734      0.015990     -0.001539
      0.13505     -1.55567      5.19463        -0.005698      0.008580     -0.001380
      1.10675     -2.20093      3.81867        -0.006914      0.003659     -0.000306
      1.63574     -2.50458      5.51186        -0.010016      0.002107      0.000275
     -5.04765     -1.76069      9.70719        -0.001693      0.000337      0.000530
     -4.19145     -3.36943      7.79400         0.000639      0.000726      0.001021
     -3.33176     -0.84970      7.89088        -0.000239      0.000945      0.002664
     -1.68438      0.08371      9.79098         0.001792      0.001620      0.000650
     -1.71663      1.33414      2.42631         0.000470      0.000363      0.000939
     -1.66155      1.09212      7.34261         0.000680     -0.001342     -0.001095
     -1.06230      1.90737      4.89236         0.007175     -0.005039     -0.000257
     -0.79466      3.53183      6.95798         0.000218     -0.001205     -0.001593
     -0.74181     -1.37962      7.76156        -0.000457     -0.000899      0.002260
     -0.51719     -1.05952     11.93884         0.000844     -0.000423     -0.000014
     -4.61444      1.48961      9.87901         0.010522     -0.002200     -0.000358
      0.78592     -3.48926      7.71574        -0.001470     -0.000994      0.000258
      0.87181      5.53170      6.61843         0.001649     -0.001829     -0.002632
      0.78927      1.11187      3.12768         0.002538      0.001477     -0.007936
      0.85577     -1.86147      9.84221         0.001677     -0.001033      0.000267
      0.90586      1.47151      6.62608         0.002494      0.000634      0.006415
      1.54560     -4.91683      9.80699         0.001946      0.000658      0.000397
      1.91723     -1.09138      7.57340        -0.000003     -0.001908     -0.001077
      1.95636     -0.55168      4.84856        -0.006319      0.003161      0.000008
     -2.11572      1.02131     12.22255        -0.000485     -0.001368      0.000831
     -5.83311     -1.31948      7.21966         0.000613     -0.000239     -0.000061
     -1.69100      6.00896      7.15127         0.002586     -0.001657      0.002270
      3.40544      1.22373      3.50785         0.001350     -0.001556      0.003827
      3.73084      0.90004      6.57137         0.002066     -0.002317     -0.001078
      4.57401      3.38573      6.99583        -0.000040     -0.000689      0.000243
     -4.59652     -1.82834      8.14641        -0.000157      0.000768      0.001906
     -1.84811     -0.27021      8.20306         0.000624      0.000457      0.002191
     -1.84926     -0.32879     11.35946         0.001461     -0.000783     -0.000006
     -0.64992      5.03279      6.36380         0.001708     -0.001665     -0.000254
     -0.60572      1.97738      6.46361         0.004228     -0.002517      0.001663
     -0.56259      1.98305      3.35042         0.004412     -0.000400     -0.002339
      0.73273     -1.93661      8.23178         0.000092     -0.001460      0.000672
      0.76392     -1.94133     11.44916         0.001131     -0.001162      0.000333
      0.92235     -4.98900      8.31512         0.001160     -0.000912      0.001487
      2.12678      0.27143      3.36440         0.001163      0.000856     -0.000932
      4.97169      1.88362      6.45337         0.001561     -0.000797     -0.000075
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27080403 eV

  ML energy  without entropy=     -320.27080403  ML energy(sigma->0) =     -320.27080403

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.98138655 E(eV): -.32027080E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1121  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00114   -14.86379   -12.32282     0.40146    -0.45605     0.35698
  in kB     -27.88088   -29.59870   -24.53879     0.79944    -0.90815     0.71087
  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.   -27.881     -29.599     -24.539       0.799      -0.908       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)
 -----------------------------------------------------------------------------------
      2.15064      0.27708      6.56996         0.002118     -0.000783      0.001926
     -4.29622      2.31716      9.15314         0.000328     -0.007156     -0.010080
      1.14341     -1.79705      4.83532        -0.025716      0.016002     -0.001542
      0.13455     -1.55493      5.19452        -0.005693      0.008583     -0.001385
      1.10615     -2.20062      3.81865        -0.006905      0.003660     -0.000306
      1.63488     -2.50440      5.51188        -0.010013      0.002113      0.000277
     -5.04768     -1.76069      9.70720        -0.001692      0.000331      0.000530
     -4.19144     -3.36942      7.79402         0.000634      0.000722      0.001018
     -3.33177     -0.84969      7.89093        -0.000241      0.000938      0.002664
     -1.68435      0.08373      9.79100         0.001785      0.001625      0.000649
     -1.71662      1.33415      2.42632         0.000466      0.000359      0.000945
     -1.66154      1.09210      7.34259         0.000669     -0.001341     -0.001097
     -1.06218      1.90729      4.89235         0.007184     -0.005043     -0.000253
     -0.79466      3.53181      6.95795         0.000221     -0.001204     -0.001589
     -0.74182     -1.37964      7.76160        -0.000456     -0.000894      0.002263
     -0.51718     -1.05953     11.93884         0.000841     -0.000427     -0.000020
     -4.61426      1.48958      9.87901         0.010483     -0.002189     -0.000368
      0.78590     -3.48928      7.71574        -0.001468     -0.000994      0.000257
      0.87183      5.53167      6.61839         0.001645     -0.001822     -0.002629
      0.78931      1.11189      3.12755         0.002538      0.001476     -0.007939
      0.85580     -1.86148      9.84221         0.001681     -0.001036      0.000265
      0.90590      1.47152      6.62618         0.002487      0.000626      0.006432
      1.54563     -4.91682      9.80700         0.001944      0.000652      0.000400
      1.91723     -1.09141      7.57339         0.000000     -0.001913     -0.001081
      1.95626     -0.55163      4.84856        -0.006307      0.003170      0.000004
     -2.11573      1.02128     12.22256        -0.000475     -0.001365      0.000833
     -5.83310     -1.31948      7.21966         0.000610     -0.000242     -0.000059
     -1.69096      6.00893      7.15131         0.002581     -0.001656      0.002265
      3.40547      1.22370      3.50791         0.001353     -0.001553      0.003811
      3.73088      0.90001      6.57136         0.002064     -0.002317     -0.001075
      4.57401      3.38572      6.99583        -0.000042     -0.000691      0.000242
     -4.59652     -1.82833      8.14643        -0.000162      0.000760      0.001905
     -1.84811     -0.27020      8.20308         0.000617      0.000459      0.002191
     -1.84925     -0.32880     11.35946         0.001460     -0.000779     -0.000008
     -0.64991      5.03278      6.36380         0.001707     -0.001666     -0.000253
     -0.60568      1.97736      6.46362         0.004224     -0.002520      0.001674
     -0.56255      1.98305      3.35040         0.004411     -0.000407     -0.002337
      0.73273     -1.93663      8.23178         0.000093     -0.001460      0.000669
      0.76393     -1.94134     11.44917         0.001130     -0.001167      0.000329
      0.92236     -4.98901      8.31513         0.001168     -0.000911      0.001486
      2.12679      0.27144      3.36439         0.001168      0.000863     -0.000944
      4.97171      1.88362      6.45337         0.001559     -0.000801     -0.000070
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27085949 eV

  ML energy  without entropy=     -320.27085949  ML energy(sigma->0) =     -320.27085949

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.98302364 E(eV): -.32027086E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1122  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00060   -14.86334   -12.32180     0.40039    -0.45571     0.35658
  in kB     -27.87979   -29.59780   -24.53676     0.79731    -0.90747     0.71006
  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.   -27.880     -29.598     -24.537       0.797      -0.907       0.710
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.15066      0.27707      6.56998         0.002117     -0.000784      0.001929
     -4.29622      2.31700      9.15292         0.000348     -0.007148     -0.010061
      1.14285     -1.79670      4.83529        -0.025697      0.016013     -0.001546
      0.13406     -1.55419      5.19440        -0.005688      0.008586     -0.001390
      1.10555     -2.20030      3.81862        -0.006897      0.003661     -0.000306
      1.63401     -2.50422      5.51191        -0.010011      0.002119      0.000279
     -5.04771     -1.76068      9.70721        -0.001692      0.000324      0.000530
     -4.19143     -3.36941      7.79404         0.000628      0.000717      0.001014
     -3.33177     -0.84967      7.89097        -0.000242      0.000932      0.002663
     -1.68432      0.08376      9.79101         0.001778      0.001629      0.000649
     -1.71661      1.33416      2.42634         0.000462      0.000354      0.000951
     -1.66153      1.09207      7.34257         0.000658     -0.001340     -0.001099
     -1.06207      1.90721      4.89235         0.007193     -0.005047     -0.000250
     -0.79465      3.53179      6.95793         0.000224     -0.001204     -0.001586
     -0.74183     -1.37965      7.76163        -0.000455     -0.000890      0.002267
     -0.51717     -1.05954     11.93884         0.000839     -0.000431     -0.000026
     -4.61409      1.48954      9.87900         0.010445     -0.002178     -0.000377
      0.78588     -3.48929      7.71575        -0.001466     -0.000994      0.000256
      0.87186      5.53164      6.61835         0.001640     -0.001815     -0.002627
      0.78935      1.11191      3.12742         0.002538      0.001474     -0.007942
      0.85582     -1.86150      9.84222         0.001685     -0.001038      0.000263
      0.90594      1.47153      6.62628         0.002481      0.000617      0.006449
      1.54566     -4.91680      9.80701         0.001942      0.000646      0.000402
      1.91723     -1.09144      7.57337         0.000003     -0.001918     -0.001085
      1.95615     -0.55158      4.84856        -0.006296      0.003179      0.000001
     -2.11574      1.02126     12.22258        -0.000465     -0.001363      0.000836
     -5.83309     -1.31949      7.21966         0.000607     -0.000244     -0.000057
     -1.69091      6.00891      7.15134         0.002577     -0.001656      0.002260
      3.40549      1.22368      3.50798         0.001356     -0.001549      0.003796
      3.73091      0.89997      6.57134         0.002061     -0.002316     -0.001071
      4.57401      3.38571      6.99584        -0.000043     -0.000693      0.000241
     -4.59652     -1.82832      8.14644        -0.000166      0.000751      0.001903
     -1.84810     -0.27020      8.20310         0.000609      0.000460      0.002190
     -1.84924     -0.32881     11.35946         0.001459     -0.000774     -0.000009
     -0.64989      5.03276      6.36380         0.001705     -0.001666     -0.000253
     -0.60564      1.97734      6.46364         0.004221     -0.002522      0.001685
     -0.56250      1.98304      3.35038         0.004410     -0.000414     -0.002334
      0.73273     -1.93664      8.23179         0.000095     -0.001460      0.000666
      0.76394     -1.94135     11.44917         0.001129     -0.001171      0.000325
      0.92237     -4.98901      8.31514         0.001176     -0.000910      0.001484
      2.12680      0.27144      3.36438         0.001174      0.000869     -0.000956
      4.97172      1.88361      6.45337         0.001557     -0.000806     -0.000065
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27091492 eV

  ML energy  without entropy=     -320.27091492  ML energy(sigma->0) =     -320.27091492

      MLFF:  cpu time      0.0133: real time      0.0135
     LOOP+:  cpu time      0.0133: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.98466068 E(eV): -.32027091E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1123  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -14.00004   -14.86289   -12.32078     0.39932    -0.45537     0.35617
  in kB     -27.87869   -29.59689   -24.53472     0.79518    -0.90680     0.70925
  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.   -27.879     -29.597     -24.535       0.795      -0.907       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)
 -----------------------------------------------------------------------------------
      2.15069      0.27706      6.56999         0.002115     -0.000785      0.001931
     -4.29622      2.31685      9.15270         0.000367     -0.007141     -0.010042
      1.14230     -1.79636      4.83526        -0.025678      0.016025     -0.001549
      0.13356     -1.55345      5.19428        -0.005683      0.008590     -0.001395
      1.10495     -2.19999      3.81859        -0.006888      0.003662     -0.000306
      1.63315     -2.50404      5.51193        -0.010009      0.002125      0.000281
     -5.04774     -1.76067      9.70721        -0.001691      0.000317      0.000530
     -4.19142     -3.36940      7.79405         0.000623      0.000713      0.001011
     -3.33177     -0.84966      7.89101        -0.000243      0.000925      0.002663
     -1.68429      0.08378      9.79102         0.001771      0.001633      0.000648
     -1.71660      1.33416      2.42635         0.000458      0.000350      0.000957
     -1.66152      1.09205      7.34256         0.000647     -0.001340     -0.001101
     -1.06195      1.90713      4.89235         0.007202     -0.005051     -0.000246
     -0.79465      3.53177      6.95790         0.000228     -0.001204     -0.001583
     -0.74183     -1.37967      7.76167        -0.000453     -0.000886      0.002270
     -0.51715     -1.05954     11.93884         0.000837     -0.000434     -0.000032
     -4.61392      1.48950      9.87900         0.010408     -0.002167     -0.000385
      0.78585     -3.48931      7.71575        -0.001464     -0.000994      0.000255
      0.87189      5.53161      6.61831         0.001636     -0.001807     -0.002624
      0.78940      1.11194      3.12729         0.002538      0.001473     -0.007944
      0.85585     -1.86151      9.84222         0.001689     -0.001040      0.000262
      0.90598      1.47154      6.62639         0.002474      0.000608      0.006466
      1.54569     -4.91679      9.80701         0.001940      0.000641      0.000403
      1.91723     -1.09147      7.57335         0.000006     -0.001923     -0.001089
      1.95605     -0.55153      4.84856        -0.006285      0.003188     -0.000002
     -2.11575      1.02124     12.22259        -0.000456     -0.001360      0.000838
     -5.83308     -1.31949      7.21966         0.000604     -0.000247     -0.000055
     -1.69087      6.00888      7.15138         0.002573     -0.001655      0.002255
      3.40551      1.22365      3.50804         0.001359     -0.001546      0.003780
      3.73094      0.89993      6.57132         0.002058     -0.002316     -0.001068
      4.57401      3.38569      6.99584        -0.000045     -0.000695      0.000240
     -4.59652     -1.82831      8.14646        -0.000170      0.000743      0.001902
     -1.84810     -0.27019      8.20312         0.000602      0.000462      0.002189
     -1.84922     -0.32881     11.35946         0.001457     -0.000770     -0.000010
     -0.64987      5.03274      6.36380         0.001703     -0.001666     -0.000253
     -0.60560      1.97731      6.46365         0.004217     -0.002524      0.001696
     -0.56246      1.98304      3.35036         0.004410     -0.000421     -0.002332
      0.73273     -1.93665      8.23180         0.000097     -0.001460      0.000663
      0.76395     -1.94137     11.44917         0.001127     -0.001176      0.000321
      0.92238     -4.98902      8.31516         0.001184     -0.000909      0.001483
      2.12681      0.27145      3.36437         0.001179      0.000875     -0.000968
      4.97174      1.88360      6.45337         0.001555     -0.000811     -0.000061
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27097031 eV

  ML energy  without entropy=     -320.27097031  ML energy(sigma->0) =     -320.27097031

      MLFF:  cpu time      0.0146: real time      0.0148
     LOOP+:  cpu time      0.0145: real time      0.0148

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.98629767 E(eV): -.32027097E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1124  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99949   -14.86242   -12.31976     0.39826    -0.45503     0.35576
  in kB     -27.87758   -29.59597   -24.53269     0.79307    -0.90612     0.70843
  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.   -27.877     -29.596     -24.533       0.793      -0.906       0.708
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.15071      0.27705      6.57001         0.002114     -0.000786      0.001934
     -4.29621      2.31669      9.15248         0.000386     -0.007134     -0.010024
      1.14174     -1.79601      4.83522        -0.025660      0.016036     -0.001552
      0.13307     -1.55271      5.19416        -0.005678      0.008593     -0.001399
      1.10435     -2.19967      3.81857        -0.006880      0.003662     -0.000306
      1.63228     -2.50386      5.51195        -0.010006      0.002131      0.000283
     -5.04776     -1.76067      9.70722        -0.001690      0.000311      0.000530
     -4.19141     -3.36939      7.79407         0.000618      0.000708      0.001008
     -3.33178     -0.84964      7.89106        -0.000244      0.000918      0.002662
     -1.68426      0.08381      9.79103         0.001763      0.001637      0.000647
     -1.71659      1.33417      2.42637         0.000454      0.000346      0.000963
     -1.66151      1.09203      7.34254         0.000636     -0.001339     -0.001103
     -1.06184      1.90705      4.89234         0.007211     -0.005055     -0.000243
     -0.79465      3.53175      6.95788         0.000231     -0.001204     -0.001580
     -0.74184     -1.37968      7.76171        -0.000452     -0.000881      0.002273
     -0.51714     -1.05955     11.93884         0.000834     -0.000438     -0.000037
     -4.61374      1.48947      9.87899         0.010370     -0.002157     -0.000393
      0.78583     -3.48933      7.71575        -0.001462     -0.000994      0.000254
      0.87192      5.53158      6.61826         0.001632     -0.001800     -0.002621
      0.78944      1.11196      3.12716         0.002538      0.001471     -0.007947
      0.85588     -1.86153      9.84223         0.001693     -0.001042      0.000260
      0.90602      1.47155      6.62649         0.002468      0.000599      0.006483
      1.54572     -4.91678      9.80702         0.001938      0.000635      0.000405
      1.91723     -1.09150      7.57334         0.000009     -0.001928     -0.001093
      1.95595     -0.55148      4.84856        -0.006273      0.003196     -0.000005
     -2.11576      1.02122     12.22260        -0.000446     -0.001358      0.000840
     -5.83307     -1.31949      7.21966         0.000602     -0.000249     -0.000054
     -1.69083      6.00885      7.15142         0.002568     -0.001655      0.002250
      3.40553      1.22363      3.50810         0.001362     -0.001542      0.003765
      3.73098      0.89989      6.57130         0.002056     -0.002315     -0.001064
      4.57401      3.38568      6.99584        -0.000046     -0.000697      0.000239
     -4.59652     -1.82831      8.14648        -0.000174      0.000734      0.001900
     -1.84809     -0.27019      8.20314         0.000594      0.000463      0.002189
     -1.84921     -0.32882     11.35946         0.001456     -0.000766     -0.000011
     -0.64986      5.03273      6.36380         0.001702     -0.001667     -0.000252
     -0.60556      1.97729      6.46367         0.004214     -0.002527      0.001706
     -0.56242      1.98304      3.35033         0.004409     -0.000428     -0.002330
      0.73273     -1.93667      8.23180         0.000098     -0.001460      0.000660
      0.76396     -1.94138     11.44918         0.001126     -0.001180      0.000317
      0.92239     -4.98903      8.31517         0.001192     -0.000908      0.001481
      2.12682      0.27146      3.36436         0.001184      0.000882     -0.000979
      4.97175      1.88360      6.45337         0.001553     -0.000815     -0.000056
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27102567 eV

  ML energy  without entropy=     -320.27102567  ML energy(sigma->0) =     -320.27102567

      MLFF:  cpu time      0.0118: real time      0.0143
     LOOP+:  cpu time      0.0118: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.98793463 E(eV): -.32027103E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1125  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99892   -14.86195   -12.31873     0.39720    -0.45470     0.35535
  in kB     -27.87645   -29.59503   -24.53065     0.79096    -0.90545     0.70761
  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.   -27.876     -29.595     -24.531       0.791      -0.905       0.708
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.15073      0.27705      6.57003         0.002112     -0.000787      0.001937
     -4.29620      2.31654      9.15227         0.000404     -0.007128     -0.010006
      1.14118     -1.79567      4.83519        -0.025642      0.016048     -0.001555
      0.13258     -1.55197      5.19405        -0.005673      0.008596     -0.001404
      1.10375     -2.19935      3.81854        -0.006871      0.003663     -0.000306
      1.63142     -2.50368      5.51198        -0.010004      0.002137      0.000285
     -5.04779     -1.76066      9.70723        -0.001689      0.000304      0.000530
     -4.19140     -3.36937      7.79409         0.000613      0.000703      0.001005
     -3.33178     -0.84962      7.89110        -0.000245      0.000912      0.002661
     -1.68423      0.08384      9.79104         0.001756      0.001641      0.000646
     -1.71659      1.33417      2.42638         0.000449      0.000341      0.000969
     -1.66150      1.09201      7.34252         0.000626     -0.001338     -0.001105
     -1.06172      1.90696      4.89234         0.007220     -0.005059     -0.000239
     -0.79464      3.53173      6.95785         0.000234     -0.001203     -0.001577
     -0.74185     -1.37970      7.76174        -0.000450     -0.000877      0.002276
     -0.51712     -1.05956     11.93884         0.000832     -0.000441     -0.000043
     -4.61357      1.48943      9.87899         0.010333     -0.002146     -0.000401
      0.78580     -3.48934      7.71576        -0.001460     -0.000993      0.000254
      0.87194      5.53155      6.61822         0.001628     -0.001793     -0.002619
      0.78948      1.11199      3.12703         0.002538      0.001470     -0.007949
      0.85591     -1.86155      9.84223         0.001697     -0.001044      0.000258
      0.90606      1.47156      6.62659         0.002462      0.000591      0.006500
      1.54575     -4.91677      9.80703         0.001936      0.000630      0.000407
      1.91723     -1.09153      7.57332         0.000011     -0.001932     -0.001096
      1.95585     -0.55143      4.84856        -0.006262      0.003205     -0.000008
     -2.11577      1.02119     12.22262        -0.000436     -0.001356      0.000843
     -5.83306     -1.31950      7.21966         0.000599     -0.000252     -0.000052
     -1.69079      6.00882      7.15146         0.002564     -0.001655      0.002245
      3.40555      1.22360      3.50816         0.001365     -0.001539      0.003749
      3.73101      0.89986      6.57129         0.002053     -0.002315     -0.001061
      4.57401      3.38567      6.99585        -0.000047     -0.000698      0.000238
     -4.59653     -1.82830      8.14650        -0.000178      0.000726      0.001899
     -1.84808     -0.27019      8.20316         0.000587      0.000465      0.002188
     -1.84919     -0.32883     11.35946         0.001455     -0.000762     -0.000013
     -0.64984      5.03271      6.36379         0.001700     -0.001667     -0.000252
     -0.60552      1.97727      6.46368         0.004210     -0.002529      0.001717
     -0.56238      1.98303      3.35031         0.004408     -0.000434     -0.002328
      0.73273     -1.93668      8.23181         0.000100     -0.001460      0.000657
      0.76397     -1.94139     11.44918         0.001125     -0.001184      0.000313
      0.92240     -4.98904      8.31518         0.001200     -0.000908      0.001480
      2.12683      0.27147      3.36435         0.001190      0.000888     -0.000991
      4.97176      1.88359      6.45337         0.001551     -0.000820     -0.000052
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27108101 eV

  ML energy  without entropy=     -320.27108101  ML energy(sigma->0) =     -320.27108101

      MLFF:  cpu time      0.0108: real time      0.0120
     LOOP+:  cpu time      0.0108: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.98957155 E(eV): -.32027108E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1126  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99835   -14.86148   -12.31771     0.39615    -0.45436     0.35493
  in kB     -27.87532   -29.59409   -24.52861     0.78887    -0.90477     0.70678
  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.   -27.875     -29.594     -24.529       0.789      -0.905       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)
 -----------------------------------------------------------------------------------
      2.15075      0.27704      6.57005         0.002111     -0.000788      0.001940
     -4.29620      2.31638      9.15205         0.000422     -0.007122     -0.009988
      1.14063     -1.79532      4.83516        -0.025624      0.016059     -0.001558
      0.13209     -1.55123      5.19393        -0.005668      0.008599     -0.001409
      1.10315     -2.19904      3.81851        -0.006863      0.003664     -0.000306
      1.63055     -2.50350      5.51200        -0.010002      0.002143      0.000287
     -5.04782     -1.76066      9.70724        -0.001688      0.000298      0.000530
     -4.19139     -3.36936      7.79410         0.000608      0.000699      0.001002
     -3.33179     -0.84961      7.89114        -0.000246      0.000905      0.002661
     -1.68420      0.08386      9.79105         0.001749      0.001646      0.000646
     -1.71658      1.33418      2.42640         0.000445      0.000337      0.000975
     -1.66148      1.09199      7.34250         0.000615     -0.001337     -0.001107
     -1.06160      1.90688      4.89233         0.007229     -0.005063     -0.000236
     -0.79464      3.53171      6.95782         0.000237     -0.001203     -0.001574
     -0.74185     -1.37971      7.76178        -0.000449     -0.000873      0.002280
     -0.51711     -1.05956     11.93884         0.000830     -0.000444     -0.000049
     -4.61340      1.48939      9.87898         0.010297     -0.002136     -0.000408
      0.78578     -3.48936      7.71576        -0.001458     -0.000993      0.000253
      0.87197      5.53152      6.61818         0.001625     -0.001786     -0.002616
      0.78952      1.11201      3.12691         0.002538      0.001469     -0.007952
      0.85593     -1.86156      9.84223         0.001701     -0.001046      0.000256
      0.90610      1.47157      6.62670         0.002455      0.000582      0.006516
      1.54579     -4.91676      9.80703         0.001934      0.000625      0.000409
      1.91723     -1.09156      7.57330         0.000014     -0.001937     -0.001100
      1.95574     -0.55138      4.84856        -0.006251      0.003213     -0.000011
     -2.11577      1.02117     12.22263        -0.000427     -0.001353      0.000845
     -5.83305     -1.31950      7.21965         0.000596     -0.000254     -0.000050
     -1.69075      6.00880      7.15149         0.002560     -0.001654      0.002241
      3.40557      1.22358      3.50823         0.001368     -0.001535      0.003734
      3.73104      0.89982      6.57127         0.002051     -0.002314     -0.001058
      4.57400      3.38566      6.99585        -0.000049     -0.000700      0.000237
     -4.59653     -1.82829      8.14651        -0.000182      0.000718      0.001897
     -1.84808     -0.27018      8.20318         0.000580      0.000466      0.002188
     -1.84918     -0.32884     11.35946         0.001453     -0.000758     -0.000014
     -0.64983      5.03270      6.36379         0.001698     -0.001667     -0.000252
     -0.60548      1.97724      6.46370         0.004207     -0.002531      0.001727
     -0.56234      1.98303      3.35029         0.004408     -0.000441     -0.002326
      0.73273     -1.93669      8.23181         0.000101     -0.001459      0.000654
      0.76398     -1.94140     11.44918         0.001124     -0.001188      0.000309
      0.92241     -4.98905      8.31520         0.001208     -0.000907      0.001478
      2.12684      0.27148      3.36435         0.001195      0.000894     -0.001002
      4.97178      1.88358      6.45337         0.001549     -0.000824     -0.000047
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27113631 eV

  ML energy  without entropy=     -320.27113631  ML energy(sigma->0) =     -320.27113631

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.99120843 E(eV): -.32027114E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1127  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99778   -14.86100   -12.31668     0.39511    -0.45402     0.35451
  in kB     -27.87418   -29.59314   -24.52656     0.78679    -0.90410     0.70595
  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.   -27.874     -29.593     -24.527       0.787      -0.904       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)
 -----------------------------------------------------------------------------------
      2.15077      0.27703      6.57007         0.002109     -0.000789      0.001942
     -4.29619      2.31623      9.15183         0.000439     -0.007117     -0.009971
      1.14007     -1.79498      4.83513        -0.025606      0.016070     -0.001561
      0.13159     -1.55049      5.19381        -0.005663      0.008603     -0.001413
      1.10255     -2.19872      3.81849        -0.006854      0.003664     -0.000306
      1.62969     -2.50332      5.51203        -0.010000      0.002149      0.000289
     -5.04785     -1.76065      9.70725        -0.001688      0.000292      0.000530
     -4.19138     -3.36935      7.79412         0.000603      0.000694      0.000999
     -3.33179     -0.84959      7.89118        -0.000247      0.000899      0.002660
     -1.68418      0.08389      9.79106         0.001742      0.001650      0.000645
     -1.71657      1.33419      2.42641         0.000442      0.000333      0.000981
     -1.66147      1.09197      7.34249         0.000604     -0.001336     -0.001109
     -1.06149      1.90680      4.89233         0.007238     -0.005067     -0.000233
     -0.79464      3.53169      6.95780         0.000240     -0.001203     -0.001571
     -0.74186     -1.37973      7.76182        -0.000448     -0.000868      0.002283
     -0.51710     -1.05957     11.93884         0.000827     -0.000448     -0.000055
     -4.61323      1.48936      9.87898         0.010261     -0.002127     -0.000415
      0.78576     -3.48937      7.71577        -0.001456     -0.000993      0.000252
      0.87200      5.53150      6.61814         0.001621     -0.001779     -0.002614
      0.78956      1.11203      3.12678         0.002538      0.001467     -0.007954
      0.85596     -1.86158      9.84224         0.001704     -0.001048      0.000254
      0.90614      1.47158      6.62680         0.002449      0.000574      0.006532
      1.54582     -4.91675      9.80704         0.001932      0.000619      0.000411
      1.91723     -1.09159      7.57328         0.000017     -0.001942     -0.001104
      1.95564     -0.55133      4.84856        -0.006240      0.003221     -0.000014
     -2.11578      1.02115     12.22264        -0.000418     -0.001351      0.000847
     -5.83304     -1.31950      7.21965         0.000593     -0.000256     -0.000049
     -1.69070      6.00877      7.15153         0.002556     -0.001654      0.002236
      3.40560      1.22355      3.50829         0.001371     -0.001532      0.003719
      3.73108      0.89978      6.57125         0.002049     -0.002314     -0.001054
      4.57400      3.38565      6.99586        -0.000050     -0.000701      0.000236
     -4.59653     -1.82829      8.14653        -0.000187      0.000710      0.001896
     -1.84807     -0.27018      8.20320         0.000572      0.000468      0.002187
     -1.84917     -0.32884     11.35946         0.001452     -0.000754     -0.000015
     -0.64981      5.03268      6.36379         0.001696     -0.001667     -0.000252
     -0.60544      1.97722      6.46372         0.004203     -0.002533      0.001737
     -0.56230      1.98302      3.35027         0.004407     -0.000448     -0.002324
      0.73274     -1.93671      8.23182         0.000103     -0.001459      0.000651
      0.76399     -1.94141     11.44919         0.001123     -0.001192      0.000305
      0.92243     -4.98906      8.31521         0.001215     -0.000906      0.001477
      2.12685      0.27148      3.36434         0.001200      0.000900     -0.001013
      4.97179      1.88357      6.45337         0.001547     -0.000828     -0.000043
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27119158 eV

  ML energy  without entropy=     -320.27119158  ML energy(sigma->0) =     -320.27119158

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.99284526 E(eV): -.32027119E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1128  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99720   -14.86052   -12.31566     0.39406    -0.45368     0.35409
  in kB     -27.87302   -29.59218   -24.52452     0.78471    -0.90343     0.70511
  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.   -27.873     -29.592     -24.524       0.785      -0.903       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)
 -----------------------------------------------------------------------------------
      2.15079      0.27702      6.57009         0.002108     -0.000790      0.001945
     -4.29618      2.31607      9.15161         0.000456     -0.007112     -0.009954
      1.13952     -1.79463      4.83509        -0.025588      0.016082     -0.001563
      0.13110     -1.54975      5.19369        -0.005658      0.008606     -0.001418
      1.10196     -2.19841      3.81846        -0.006846      0.003665     -0.000306
      1.62882     -2.50313      5.51205        -0.009998      0.002155      0.000291
     -5.04787     -1.76065      9.70726        -0.001687      0.000286      0.000530
     -4.19137     -3.36934      7.79414         0.000598      0.000690      0.000996
     -3.33179     -0.84958      7.89123        -0.000248      0.000892      0.002659
     -1.68415      0.08392      9.79107         0.001735      0.001654      0.000645
     -1.71656      1.33419      2.42643         0.000438      0.000329      0.000987
     -1.66146      1.09194      7.34247         0.000594     -0.001335     -0.001111
     -1.06137      1.90672      4.89232         0.007246     -0.005071     -0.000229
     -0.79463      3.53167      6.95777         0.000243     -0.001203     -0.001568
     -0.74187     -1.37974      7.76185        -0.000446     -0.000864      0.002286
     -0.51708     -1.05958     11.93883         0.000825     -0.000451     -0.000060
     -4.61306      1.48932      9.87897         0.010225     -0.002117     -0.000422
      0.78573     -3.48939      7.71577        -0.001454     -0.000993      0.000251
      0.87202      5.53147      6.61809         0.001617     -0.001772     -0.002611
      0.78960      1.11206      3.12665         0.002538      0.001466     -0.007957
      0.85599     -1.86160      9.84224         0.001708     -0.001050      0.000253
      0.90618      1.47159      6.62691         0.002443      0.000566      0.006548
      1.54585     -4.91674      9.80704         0.001930      0.000614      0.000413
      1.91723     -1.09162      7.57327         0.000019     -0.001946     -0.001108
      1.95554     -0.55127      4.84856        -0.006229      0.003230     -0.000018
     -2.11579      1.02113     12.22266        -0.000408     -0.001348      0.000849
     -5.83303     -1.31951      7.21965         0.000590     -0.000258     -0.000047
     -1.69066      6.00874      7.15157         0.002552     -0.001654      0.002232
      3.40562      1.22353      3.50835         0.001373     -0.001528      0.003704
      3.73111      0.89974      6.57123         0.002047     -0.002313     -0.001051
      4.57400      3.38564      6.99586        -0.000051     -0.000703      0.000235
     -4.59653     -1.82828      8.14655        -0.000191      0.000702      0.001894
     -1.84807     -0.27017      8.20322         0.000565      0.000469      0.002187
     -1.84915     -0.32885     11.35946         0.001451     -0.000750     -0.000016
     -0.64980      5.03267      6.36379         0.001695     -0.001668     -0.000251
     -0.60540      1.97720      6.46373         0.004200     -0.002536      0.001747
     -0.56226      1.98302      3.35025         0.004406     -0.000455     -0.002322
      0.73274     -1.93672      8.23183         0.000105     -0.001459      0.000648
      0.76400     -1.94142     11.44919         0.001122     -0.001196      0.000301
      0.92244     -4.98906      8.31523         0.001223     -0.000905      0.001475
      2.12686      0.27149      3.36433         0.001206      0.000906     -0.001024
      4.97181      1.88357      6.45337         0.001546     -0.000833     -0.000038
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27124683 eV

  ML energy  without entropy=     -320.27124683  ML energy(sigma->0) =     -320.27124683

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.99448207 E(eV): -.32027125E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1129  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99662   -14.86003   -12.31466     0.39303    -0.45334     0.35366
  in kB     -27.87186   -29.59120   -24.52253     0.78265    -0.90275     0.70426
  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.   -27.872     -29.591     -24.522       0.783      -0.903       0.704
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.15081      0.27702      6.57011         0.002107     -0.000791      0.001947
     -4.29618      2.31592      9.15139         0.000473     -0.007107     -0.009938
      1.13896     -1.79429      4.83506        -0.025570      0.016093     -0.001566
      0.13061     -1.54901      5.19357        -0.005653      0.008610     -0.001425
      1.10136     -2.19809      3.81843        -0.006838      0.003665     -0.000306
      1.62796     -2.50295      5.51207        -0.009996      0.002161      0.000293
     -5.04790     -1.76064      9.70727        -0.001686      0.000280      0.000529
     -4.19136     -3.36933      7.79415         0.000593      0.000686      0.000993
     -3.33180     -0.84956      7.89127        -0.000249      0.000886      0.002659
     -1.68412      0.08394      9.79108         0.001728      0.001658      0.000644
     -1.71656      1.33420      2.42644         0.000434      0.000324      0.000992
     -1.66145      1.09192      7.34245         0.000584     -0.001334     -0.001113
     -1.06126      1.90664      4.89232         0.007255     -0.005075     -0.000226
     -0.79463      3.53165      6.95775         0.000246     -0.001203     -0.001566
     -0.74188     -1.37976      7.76189        -0.000445     -0.000860      0.002290
     -0.51707     -1.05958     11.93883         0.000823     -0.000455     -0.000063
     -4.61289      1.48929      9.87896         0.010189     -0.002108     -0.000428
      0.78571     -3.48941      7.71577        -0.001452     -0.000993      0.000250
      0.87205      5.53144      6.61805         0.001613     -0.001765     -0.002609
      0.78964      1.11208      3.12652         0.002538      0.001465     -0.007959
      0.85601     -1.86162      9.84225         0.001712     -0.001052      0.000251
      0.90622      1.47160      6.62701         0.002437      0.000557      0.006564
      1.54588     -4.91673      9.80705         0.001929      0.000609      0.000415
      1.91723     -1.09166      7.57325         0.000022     -0.001950     -0.001112
      1.95544     -0.55122      4.84856        -0.006218      0.003238     -0.000021
     -2.11580      1.02111     12.22267        -0.000399     -0.001346      0.000851
     -5.83302     -1.31951      7.21965         0.000588     -0.000260     -0.000045
     -1.69062      6.00872      7.15160         0.002548     -0.001653      0.002227
      3.40564      1.22350      3.50841         0.001376     -0.001525      0.003690
      3.73115      0.89971      6.57122         0.002044     -0.002313     -0.001048
      4.57400      3.38563      6.99586        -0.000052     -0.000704      0.000234
     -4.59653     -1.82827      8.14657        -0.000195      0.000693      0.001893
     -1.84806     -0.27017      8.20324         0.000558      0.000471      0.002186
     -1.84914     -0.32886     11.35946         0.001449     -0.000746     -0.000017
     -0.64978      5.03265      6.36378         0.001693     -0.001668     -0.000251
     -0.60536      1.97717      6.46375         0.004196     -0.002538      0.001757
     -0.56222      1.98302      3.35023         0.004406     -0.000462     -0.002320
      0.73274     -1.93674      8.23183         0.000106     -0.001458      0.000646
      0.76401     -1.94143     11.44919         0.001121     -0.001200      0.000297
      0.92245     -4.98907      8.31524         0.001230     -0.000904      0.001474
      2.12688      0.27150      3.36432         0.001211      0.000912     -0.001035
      4.97182      1.88356      6.45337         0.001544     -0.000837     -0.000034
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27130204 eV

  ML energy  without entropy=     -320.27130204  ML energy(sigma->0) =     -320.27130204

      MLFF:  cpu time      0.0099: real time      0.0154
     LOOP+:  cpu time      0.0099: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.99611883 E(eV): -.32027130E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1130  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99603   -14.85954   -12.31363     0.39200    -0.45300     0.35323
  in kB     -27.87069   -29.59022   -24.52048     0.78059    -0.90208     0.70340
  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.   -27.871     -29.590     -24.520       0.780      -0.902       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)
 -----------------------------------------------------------------------------------
      2.15083      0.27701      6.57012         0.002106     -0.000792      0.001949
     -4.29617      2.31576      9.15118         0.000489     -0.007103     -0.009922
      1.13841     -1.79394      4.83502        -0.025553      0.016104     -0.001569
      0.13012     -1.54826      5.19345        -0.005649      0.008613     -0.001430
      1.10077     -2.19777      3.81841        -0.006830      0.003666     -0.000306
      1.62709     -2.50277      5.51210        -0.009994      0.002167      0.000295
     -5.04793     -1.76064      9.70728        -0.001685      0.000274      0.000529
     -4.19135     -3.36931      7.79417         0.000588      0.000681      0.000990
     -3.33180     -0.84955      7.89131        -0.000250      0.000879      0.002658
     -1.68409      0.08397      9.79109         0.001721      0.001662      0.000643
     -1.71655      1.33420      2.42646         0.000430      0.000320      0.000998
     -1.66144      1.09190      7.34243         0.000573     -0.001333     -0.001115
     -1.06114      1.90656      4.89232         0.007263     -0.005079     -0.000223
     -0.79462      3.53164      6.95772         0.000249     -0.001203     -0.001563
     -0.74188     -1.37977      7.76193        -0.000444     -0.000856      0.002293
     -0.51706     -1.05959     11.93883         0.000821     -0.000458     -0.000068
     -4.61272      1.48925      9.87896         0.010154     -0.002099     -0.000434
      0.78568     -3.48942      7.71578        -0.001450     -0.000992      0.000250
      0.87208      5.53141      6.61801         0.001609     -0.001758     -0.002606
      0.78968      1.11211      3.12639         0.002539      0.001463     -0.007962
      0.85604     -1.86163      9.84225         0.001716     -0.001054      0.000249
      0.90626      1.47161      6.62712         0.002431      0.000549      0.006580
      1.54591     -4.91672      9.80706         0.001927      0.000604      0.000417
      1.91723     -1.09169      7.57323         0.000024     -0.001955     -0.001115
      1.95533     -0.55117      4.84856        -0.006208      0.003246     -0.000024
     -2.11580      1.02108     12.22268        -0.000390     -0.001344      0.000853
     -5.83301     -1.31952      7.21965         0.000585     -0.000262     -0.000044
     -1.69058      6.00869      7.15164         0.002544     -0.001653      0.002223
      3.40566      1.22348      3.50847         0.001379     -0.001521      0.003675
      3.73118      0.89967      6.57120         0.002042     -0.002312     -0.001045
      4.57400      3.38562      6.99587        -0.000053     -0.000706      0.000233
     -4.59653     -1.82827      8.14658        -0.000199      0.000686      0.001891
     -1.84806     -0.27016      8.20326         0.000551      0.000472      0.002186
     -1.84913     -0.32886     11.35946         0.001448     -0.000741     -0.000019
     -0.64976      5.03264      6.36378         0.001692     -0.001668     -0.000251
     -0.60533      1.97715      6.46376         0.004193     -0.002540      0.001767
     -0.56218      1.98301      3.35020         0.004405     -0.000469     -0.002318
      0.73274     -1.93675      8.23184         0.000108     -0.001458      0.000643
      0.76402     -1.94144     11.44920         0.001120     -0.001204      0.000293
      0.92246     -4.98908      8.31525         0.001238     -0.000903      0.001472
      2.12689      0.27151      3.36431         0.001216      0.000918     -0.001046
      4.97184      1.88355      6.45336         0.001543     -0.000841     -0.000030
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27135723 eV

  ML energy  without entropy=     -320.27135723  ML energy(sigma->0) =     -320.27135723

      MLFF:  cpu time      0.0098: real time      0.0155
     LOOP+:  cpu time      0.0098: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.99775556 E(eV): -.32027136E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1131  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99543   -14.85904   -12.31260     0.39097    -0.45267     0.35280
  in kB     -27.86950   -29.58923   -24.51842     0.77855    -0.90141     0.70255
  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.   -27.869     -29.589     -24.518       0.778      -0.901       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)
 -----------------------------------------------------------------------------------
      2.15085      0.27700      6.57014         0.002104     -0.000792      0.001952
     -4.29616      2.31561      9.15096         0.000505     -0.007100     -0.009906
      1.13786     -1.79359      4.83499        -0.025535      0.016116     -0.001572
      0.12963     -1.54752      5.19333        -0.005644      0.008617     -0.001433
      1.10017     -2.19746      3.81838        -0.006822      0.003667     -0.000306
      1.62623     -2.50258      5.51212        -0.009992      0.002173      0.000298
     -5.04796     -1.76063      9.70728        -0.001685      0.000268      0.000529
     -4.19134     -3.36930      7.79419         0.000583      0.000677      0.000988
     -3.33180     -0.84953      7.89136        -0.000251      0.000873      0.002658
     -1.68406      0.08400      9.79110         0.001714      0.001666      0.000643
     -1.71654      1.33421      2.42648         0.000426      0.000316      0.001003
     -1.66143      1.09188      7.34242         0.000563     -0.001332     -0.001117
     -1.06102      1.90647      4.89231         0.007271     -0.005084     -0.000220
     -0.79462      3.53162      6.95770         0.000252     -0.001202     -0.001560
     -0.74189     -1.37979      7.76196        -0.000443     -0.000852      0.002296
     -0.51704     -1.05960     11.93883         0.000818     -0.000461     -0.000074
     -4.61256      1.48922      9.87895         0.010120     -0.002090     -0.000440
      0.78566     -3.48944      7.71578        -0.001448     -0.000992      0.000249
      0.87210      5.53138      6.61796         0.001605     -0.001752     -0.002604
      0.78972      1.11213      3.12626         0.002539      0.001462     -0.007964
      0.85607     -1.86165      9.84226         0.001720     -0.001056      0.000248
      0.90630      1.47162      6.62722         0.002425      0.000541      0.006596
      1.54594     -4.91671      9.80706         0.001925      0.000598      0.000418
      1.91723     -1.09172      7.57321         0.000027     -0.001959     -0.001119
      1.95523     -0.55112      4.84856        -0.006197      0.003254     -0.000027
     -2.11581      1.02106     12.22270        -0.000381     -0.001341      0.000855
     -5.83300     -1.31952      7.21965         0.000583     -0.000264     -0.000042
     -1.69054      6.00866      7.15168         0.002540     -0.001653      0.002219
      3.40568      1.22345      3.50853         0.001382     -0.001518      0.003661
      3.73121      0.89963      6.57118         0.002040     -0.002312     -0.001042
      4.57400      3.38560      6.99587        -0.000054     -0.000707      0.000232
     -4.59654     -1.82826      8.14660        -0.000203      0.000678      0.001890
     -1.84805     -0.27016      8.20328         0.000544      0.000474      0.002185
     -1.84911     -0.32887     11.35946         0.001447     -0.000737     -0.000020
     -0.64975      5.03262      6.36378         0.001690     -0.001668     -0.000251
     -0.60529      1.97713      6.46378         0.004190     -0.002542      0.001777
     -0.56214      1.98301      3.35018         0.004405     -0.000475     -0.002316
      0.73274     -1.93676      8.23185         0.000109     -0.001457      0.000640
      0.76403     -1.94145     11.44920         0.001119     -0.001208      0.000290
      0.92247     -4.98909      8.31527         0.001245     -0.000902      0.001471
      2.12690      0.27152      3.36430         0.001221      0.000923     -0.001057
      4.97185      1.88354      6.45336         0.001541     -0.000845     -0.000026
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27141240 eV

  ML energy  without entropy=     -320.27141240  ML energy(sigma->0) =     -320.27141240

      MLFF:  cpu time      0.0098: real time      0.0211
     LOOP+:  cpu time      0.0098: real time      0.0211

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -1.99939226 E(eV): -.32027141E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1132  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99483   -14.85854   -12.31156     0.38995    -0.45233     0.35237
  in kB     -27.86831   -29.58823   -24.51637     0.77651    -0.90074     0.70168
  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.   -27.868     -29.588     -24.516       0.776      -0.901       0.702
  volume of cell :      804.58
      direct lattice vectors                 reciprocal lattice vectors
     7.948754846 -0.000049968  4.901433149     0.083868663  0.000000718  0.068010427
    -3.974564067  6.883894311  4.901254785    -0.041935235  0.072633497  0.068007973
    -3.974438769 -6.883777142  4.901245707    -0.041936558 -0.072634350  0.068008637

  length of vectors
     9.338455467  9.338493394  9.338348930     0.107978566  0.107978115  0.107979620


  POSITION                                       TOTAL-FORCE (eV/Angst) (ML)
 -----------------------------------------------------------------------------------
      2.15087      0.27699      6.57016         0.002103     -0.000793      0.001954
     -4.29615      2.31545      9.15074         0.000520     -0.007096     -0.009891
      1.13730     -1.79325      4.83496        -0.025518      0.016127     -0.001575
      0.12914     -1.54678      5.19320        -0.005639      0.008620     -0.001437
      1.09958     -2.19714      3.81835        -0.006814      0.003667     -0.000306
      1.62536     -2.50240      5.51215        -0.009991      0.002179      0.000300
     -5.04798     -1.76063      9.70729        -0.001684      0.000262      0.000529
     -4.19133     -3.36929      7.79420         0.000578      0.000672      0.000985
     -3.33181     -0.84952      7.89140        -0.000252      0.000867      0.002657
     -1.68403      0.08402      9.79111         0.001708      0.001671      0.000642
     -1.71653      1.33421      2.42649         0.000422      0.000312      0.001009
     -1.66142      1.09186      7.34240         0.000553     -0.001332     -0.001119
     -1.06090      1.90639      4.89231         0.007280     -0.005088     -0.000217
     -0.79462      3.53160      6.95767         0.000255     -0.001202     -0.001558
     -0.74190     -1.37980      7.76200        -0.000441     -0.000847      0.002299
     -0.51703     -1.05960     11.93883         0.000816     -0.000464     -0.000080
     -4.61239      1.48918      9.87894         0.010085     -0.002081     -0.000445
      0.78564     -3.48945      7.71579        -0.001446     -0.000992      0.000248
      0.87213      5.53135      6.61792         0.001602     -0.001745     -0.002601
      0.78977      1.11215      3.12613         0.002539      0.001461     -0.007966
      0.85610     -1.86167      9.84226         0.001724     -0.001058      0.000246
      0.90634      1.47163      6.62733         0.002419      0.000533      0.006611
      1.54597     -4.91670      9.80707         0.001924      0.000593      0.000420
      1.91723     -1.09175      7.57319         0.000029     -0.001963     -0.001123
      1.95513     -0.55107      4.84856        -0.006186      0.003262     -0.000030
     -2.11582      1.02104     12.22271        -0.000372     -0.001339      0.000857
     -5.83299     -1.31952      7.21965         0.000580     -0.000266     -0.000040
     -1.69050      6.00864      7.15171         0.002536     -0.001653      0.002214
      3.40571      1.22343      3.50859         0.001385     -0.001515      0.003647
      3.73125      0.89959      6.57116         0.002038     -0.002311     -0.001039
      4.57400      3.38559      6.99588        -0.000055     -0.000709      0.000231
     -4.59654     -1.82825      8.14662        -0.000206      0.000670      0.001889
     -1.84804     -0.27016      8.20330         0.000537      0.000475      0.002185
     -1.84910     -0.32888     11.35946         0.001446     -0.000734     -0.000021
     -0.64973      5.03261      6.36378         0.001688     -0.001668     -0.000250
     -0.60525      1.97710      6.46379         0.004186     -0.002544      0.001786
     -0.56210      1.98301      3.35016         0.004404     -0.000482     -0.002315
      0.73274     -1.93678      8.23185         0.000111     -0.001457      0.000637
      0.76404     -1.94146     11.44920         0.001119     -0.001211      0.000286
      0.92248     -4.98910      8.31528         0.001252     -0.000901      0.001469
      2.12691      0.27152      3.36429         0.001226      0.000929     -0.001068
      4.97187      1.88354      6.45336         0.001540     -0.000849     -0.000021
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27146753 eV

  ML energy  without entropy=     -320.27146753  ML energy(sigma->0) =     -320.27146753

      MLFF:  cpu time      0.0107: real time      0.0120
     LOOP+:  cpu time      0.0107: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.00102892 E(eV): -.32027147E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1133  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99423   -14.85803   -12.31053     0.38893    -0.45199     0.35193
  in kB     -27.86711   -29.58722   -24.51431     0.77449    -0.90007     0.70082
  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.   -27.867     -29.587     -24.514       0.774      -0.900       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)
 -----------------------------------------------------------------------------------
      2.15089      0.27699      6.57018         0.002102     -0.000793      0.001956
     -4.29614      2.31530      9.15053         0.000535     -0.007094     -0.009876
      1.13675     -1.79290      4.83492        -0.025502      0.016138     -0.001577
      0.12865     -1.54603      5.19308        -0.005634      0.008624     -0.001441
      1.09898     -2.19682      3.81833        -0.006805      0.003668     -0.000306
      1.62449     -2.50221      5.51217        -0.009989      0.002185      0.000302
     -5.04801     -1.76062      9.70730        -0.001683      0.000257      0.000529
     -4.19132     -3.36928      7.79422         0.000573      0.000668      0.000982
     -3.33181     -0.84950      7.89144        -0.000253      0.000861      0.002656
     -1.68400      0.08405      9.79112         0.001701      0.001675      0.000642
     -1.71653      1.33422      2.42651         0.000419      0.000308      0.001014
     -1.66141      1.09184      7.34238         0.000543     -0.001331     -0.001121
     -1.06079      1.90631      4.89231         0.007288     -0.005092     -0.000214
     -0.79461      3.53158      6.95764         0.000258     -0.001202     -0.001555
     -0.74191     -1.37981      7.76204        -0.000440     -0.000843      0.002303
     -0.51702     -1.05961     11.93883         0.000814     -0.000467     -0.000085
     -4.61222      1.48915      9.87894         0.010051     -0.002073     -0.000450
      0.78561     -3.48947      7.71579        -0.001444     -0.000991      0.000247
      0.87215      5.53132      6.61788         0.001598     -0.001738     -0.002599
      0.78981      1.11218      3.12600         0.002539      0.001459     -0.007969
      0.85612     -1.86168      9.84226         0.001728     -0.001059      0.000244
      0.90638      1.47164      6.62743         0.002413      0.000525      0.006626
      1.54601     -4.91669      9.80708         0.001922      0.000588      0.000422
      1.91723     -1.09178      7.57318         0.000032     -0.001967     -0.001126
      1.95503     -0.55101      4.84856        -0.006176      0.003270     -0.000033
     -2.11582      1.02102     12.22272        -0.000363     -0.001337      0.000859
     -5.83298     -1.31953      7.21965         0.000578     -0.000268     -0.000039
     -1.69045      6.00861      7.15175         0.002532     -0.001653      0.002210
      3.40573      1.22340      3.50865         0.001387     -0.001511      0.003632
      3.73128      0.89956      6.57115         0.002036     -0.002311     -0.001036
      4.57400      3.38558      6.99588        -0.000056     -0.000710      0.000229
     -4.59654     -1.82825      8.14664        -0.000210      0.000662      0.001887
     -1.84804     -0.27015      8.20332         0.000530      0.000477      0.002184
     -1.84909     -0.32888     11.35946         0.001445     -0.000730     -0.000022
     -0.64972      5.03259      6.36377         0.001687     -0.001669     -0.000250
     -0.60521      1.97708      6.46381         0.004183     -0.002547      0.001796
     -0.56206      1.98300      3.35014         0.004403     -0.000489     -0.002313
      0.73274     -1.93679      8.23186         0.000112     -0.001456      0.000634
      0.76405     -1.94147     11.44920         0.001118     -0.001215      0.000282
      0.92249     -4.98911      8.31529         0.001259     -0.000900      0.001468
      2.12692      0.27153      3.36428         0.001231      0.000935     -0.001078
      4.97188      1.88353      6.45336         0.001538     -0.000853     -0.000017
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27152264 eV

  ML energy  without entropy=     -320.27152264  ML energy(sigma->0) =     -320.27152264

      MLFF:  cpu time      0.0113: real time      0.0116
     LOOP+:  cpu time      0.0113: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.00266556 E(eV): -.32027152E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1134  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99362   -14.85752   -12.30950     0.38792    -0.45166     0.35150
  in kB     -27.86590   -29.58620   -24.51226     0.77247    -0.89940     0.69994
  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.   -27.866     -29.586     -24.512       0.772      -0.899       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)
 -----------------------------------------------------------------------------------
      2.15091      0.27698      6.57020         0.002101     -0.000794      0.001958
     -4.29613      2.31515      9.15031         0.000550     -0.007091     -0.009861
      1.13619     -1.79255      4.83489        -0.025486      0.016150     -0.001580
      0.12816     -1.54529      5.19296        -0.005629      0.008627     -0.001445
      1.09839     -2.19650      3.81830        -0.006797      0.003668     -0.000306
      1.62363     -2.50202      5.51220        -0.009987      0.002191      0.000304
     -5.04804     -1.76062      9.70731        -0.001683      0.000251      0.000529
     -4.19131     -3.36927      7.79423         0.000568      0.000664      0.000980
     -3.33182     -0.84949      7.89149        -0.000254      0.000854      0.002656
     -1.68398      0.08408      9.79113         0.001694      0.001679      0.000641
     -1.71652      1.33422      2.42652         0.000415      0.000304      0.001020
     -1.66140      1.09181      7.34236         0.000534     -0.001330     -0.001122
     -1.06067      1.90623      4.89230         0.007296     -0.005097     -0.000211
     -0.79461      3.53156      6.95762         0.000261     -0.001202     -0.001553
     -0.74191     -1.37983      7.76207        -0.000439     -0.000839      0.002306
     -0.51700     -1.05962     11.93883         0.000812     -0.000470     -0.000091
     -4.61206      1.48911      9.87893         0.010018     -0.002065     -0.000454
      0.78559     -3.48949      7.71579        -0.001442     -0.000991      0.000247
      0.87218      5.53129      6.61784         0.001594     -0.001732     -0.002597
      0.78985      1.11220      3.12587         0.002539      0.001458     -0.007971
      0.85615     -1.86170      9.84227         0.001732     -0.001061      0.000243
      0.90642      1.47165      6.62754         0.002407      0.000517      0.006641
      1.54604     -4.91668      9.80708         0.001921      0.000584      0.000423
      1.91723     -1.09181      7.57316         0.000034     -0.001971     -0.001130
      1.95493     -0.55096      4.84856        -0.006165      0.003277     -0.000036
     -2.11583      1.02100     12.22274        -0.000355     -0.001334      0.000861
     -5.83297     -1.31953      7.21965         0.000575     -0.000270     -0.000037
     -1.69041      6.00858      7.15178         0.002528     -0.001653      0.002206
      3.40575      1.22338      3.50871         0.001390     -0.001508      0.003618
      3.73131      0.89952      6.57113         0.002034     -0.002310     -0.001033
      4.57400      3.38557      6.99588        -0.000057     -0.000711      0.000228
     -4.59654     -1.82824      8.14665        -0.000214      0.000655      0.001886
     -1.84803     -0.27015      8.20334         0.000523      0.000478      0.002184
     -1.84907     -0.32889     11.35946         0.001443     -0.000726     -0.000023
     -0.64970      5.03258      6.36377         0.001685     -0.001669     -0.000250
     -0.60517      1.97706      6.46383         0.004180     -0.002549      0.001805
     -0.56202      1.98300      3.35012         0.004403     -0.000496     -0.002311
      0.73274     -1.93680      8.23186         0.000114     -0.001455      0.000632
      0.76406     -1.94148     11.44921         0.001117     -0.001218      0.000279
      0.92250     -4.98911      8.31531         0.001267     -0.000899      0.001466
      2.12693      0.27154      3.36427         0.001236      0.000940     -0.001089
      4.97189      1.88352      6.45336         0.001537     -0.000856     -0.000013
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27157773 eV

  ML energy  without entropy=     -320.27157773  ML energy(sigma->0) =     -320.27157773

      MLFF:  cpu time      0.0098: real time      0.0209
     LOOP+:  cpu time      0.0098: real time      0.0209

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.00430215 E(eV): -.32027158E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1135  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99301   -14.85700   -12.30847     0.38691    -0.45132     0.35106
  in kB     -27.86468   -29.58517   -24.51020     0.77047    -0.89873     0.69907
  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.   -27.865     -29.585     -24.510       0.770      -0.899       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)
 -----------------------------------------------------------------------------------
      2.15093      0.27697      6.57022         0.002100     -0.000794      0.001961
     -4.29612      2.31499      9.15010         0.000564     -0.007089     -0.009847
      1.13564     -1.79221      4.83486        -0.025470      0.016161     -0.001582
      0.12767     -1.54454      5.19284        -0.005624      0.008630     -0.001449
      1.09780     -2.19619      3.81828        -0.006789      0.003669     -0.000306
      1.62276     -2.50184      5.51222        -0.009985      0.002197      0.000306
     -5.04807     -1.76061      9.70732        -0.001682      0.000246      0.000529
     -4.19130     -3.36926      7.79425         0.000563      0.000660      0.000977
     -3.33182     -0.84948      7.89153        -0.000255      0.000848      0.002655
     -1.68395      0.08410      9.79114         0.001687      0.001683      0.000641
     -1.71651      1.33423      2.42654         0.000412      0.000300      0.001025
     -1.66139      1.09179      7.34234         0.000524     -0.001329     -0.001124
     -1.06055      1.90614      4.89230         0.007304     -0.005101     -0.000208
     -0.79461      3.53154      6.95759         0.000264     -0.001202     -0.001551
     -0.74192     -1.37984      7.76211        -0.000438     -0.000835      0.002309
     -0.51699     -1.05963     11.93883         0.000809     -0.000473     -0.000097
     -4.61189      1.48908      9.87892         0.009984     -0.002057     -0.000459
      0.78557     -3.48950      7.71580        -0.001440     -0.000991      0.000246
      0.87221      5.53126      6.61780         0.001591     -0.001725     -0.002594
      0.78989      1.11222      3.12575         0.002539      0.001457     -0.007973
      0.85618     -1.86172      9.84227         0.001736     -0.001063      0.000241
      0.90646      1.47166      6.62765         0.002401      0.000509      0.006656
      1.54607     -4.91667      9.80709         0.001919      0.000579      0.000425
      1.91723     -1.09184      7.57314         0.000037     -0.001975     -0.001134
      1.95483     -0.55091      4.84856        -0.006155      0.003285     -0.000038
     -2.11584      1.02097     12.22275        -0.000346     -0.001332      0.000863
     -5.83296     -1.31954      7.21965         0.000573     -0.000272     -0.000036
     -1.69037      6.00856      7.15182         0.002524     -0.001653      0.002202
      3.40577      1.22335      3.50877         0.001393     -0.001505      0.003604
      3.73134      0.89948      6.57111         0.002032     -0.002309     -0.001030
      4.57400      3.38556      6.99589        -0.000057     -0.000713      0.000227
     -4.59654     -1.82823      8.14667        -0.000218      0.000647      0.001885
     -1.84803     -0.27014      8.20336         0.000517      0.000480      0.002184
     -1.84906     -0.32890     11.35946         0.001442     -0.000722     -0.000024
     -0.64969      5.03256      6.36377         0.001683     -0.001669     -0.000250
     -0.60513      1.97703      6.46384         0.004177     -0.002551      0.001814
     -0.56198      1.98299      3.35010         0.004402     -0.000502     -0.002309
      0.73274     -1.93682      8.23187         0.000116     -0.001455      0.000629
      0.76407     -1.94150     11.44921         0.001116     -0.001221      0.000275
      0.92251     -4.98912      8.31532         0.001274     -0.000898      0.001465
      2.12694      0.27155      3.36426         0.001241      0.000946     -0.001099
      4.97191      1.88351      6.45336         0.001536     -0.000860     -0.000009
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27163279 eV

  ML energy  without entropy=     -320.27163279  ML energy(sigma->0) =     -320.27163279

      MLFF:  cpu time      0.0102: real time      0.0127
     LOOP+:  cpu time      0.0102: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.00593872 E(eV): -.32027163E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1136  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99240   -14.85648   -12.30743     0.38591    -0.45099     0.35061
  in kB     -27.86346   -29.58413   -24.50814     0.76847    -0.89806     0.69819
  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.   -27.863     -29.584     -24.508       0.768      -0.898       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)
 -----------------------------------------------------------------------------------
      2.15095      0.27696      6.57024         0.002099     -0.000795      0.001963
     -4.29611      2.31484      9.14988         0.000578     -0.007088     -0.009833
      1.13509     -1.79186      4.83482        -0.025454      0.016173     -0.001584
      0.12718     -1.54379      5.19271        -0.005619      0.008634     -0.001453
      1.09721     -2.19587      3.81825        -0.006782      0.003669     -0.000305
      1.62190     -2.50165      5.51225        -0.009983      0.002203      0.000308
     -5.04809     -1.76061      9.70733        -0.001682      0.000240      0.000529
     -4.19129     -3.36925      7.79427         0.000558      0.000656      0.000974
     -3.33182     -0.84946      7.89157        -0.000256      0.000842      0.002655
     -1.68392      0.08413      9.79115         0.001680      0.001687      0.000640
     -1.71650      1.33424      2.42655         0.000408      0.000296      0.001030
     -1.66138      1.09177      7.34233         0.000514     -0.001328     -0.001126
     -1.06043      1.90606      4.89229         0.007312     -0.005105     -0.000205
     -0.79460      3.53152      6.95757         0.000267     -0.001202     -0.001548
     -0.74193     -1.37986      7.76215        -0.000436     -0.000831      0.002312
     -0.51698     -1.05963     11.93883         0.000807     -0.000476     -0.000102
     -4.61172      1.48905      9.87892         0.009951     -0.002050     -0.000462
      0.78554     -3.48952      7.71580        -0.001438     -0.000990      0.000245
      0.87223      5.53123      6.61775         0.001587     -0.001719     -0.002592
      0.78993      1.11225      3.12562         0.002539      0.001455     -0.007975
      0.85621     -1.86173      9.84228         0.001740     -0.001064      0.000240
      0.90650      1.47167      6.62775         0.002396      0.000502      0.006671
      1.54610     -4.91666      9.80710         0.001918      0.000574      0.000427
      1.91723     -1.09188      7.57312         0.000039     -0.001979     -0.001137
      1.95473     -0.55086      4.84856        -0.006145      0.003292     -0.000041
     -2.11584      1.02095     12.22277        -0.000338     -0.001330      0.000865
     -5.83295     -1.31954      7.21965         0.000570     -0.000274     -0.000034
     -1.69033      6.00853      7.15186         0.002520     -0.001652      0.002198
      3.40580      1.22333      3.50883         0.001396     -0.001501      0.003591
      3.73138      0.89944      6.57110         0.002029     -0.002308     -0.001027
      4.57400      3.38555      6.99589        -0.000058     -0.000714      0.000226
     -4.59654     -1.82823      8.14669        -0.000222      0.000639      0.001883
     -1.84802     -0.27014      8.20338         0.000510      0.000481      0.002183
     -1.84905     -0.32891     11.35946         0.001441     -0.000718     -0.000025
     -0.64967      5.03254      6.36377         0.001682     -0.001669     -0.000250
     -0.60509      1.97701      6.46386         0.004174     -0.002553      0.001823
     -0.56193      1.98299      3.35008         0.004402     -0.000509     -0.002307
      0.73274     -1.93683      8.23188         0.000117     -0.001454      0.000626
      0.76408     -1.94151     11.44921         0.001115     -0.001225      0.000271
      0.92253     -4.98913      8.31533         0.001281     -0.000896      0.001463
      2.12695      0.27156      3.36425         0.001246      0.000951     -0.001109
      4.97192      1.88351      6.45336         0.001535     -0.000864     -0.000006
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27168783 eV

  ML energy  without entropy=     -320.27168783  ML energy(sigma->0) =     -320.27168783

      MLFF:  cpu time      0.0108: real time      0.0118
     LOOP+:  cpu time      0.0108: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.00757526 E(eV): -.32027169E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1137  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99178   -14.85596   -12.30640     0.38491    -0.45065     0.35017
  in kB     -27.86223   -29.58309   -24.50608     0.76649    -0.89740     0.69730
  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.   -27.862     -29.583     -24.506       0.766      -0.897       0.697
  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)
 -----------------------------------------------------------------------------------
      2.15097      0.27696      6.57026         0.002098     -0.000795      0.001965
     -4.29610      2.31468      9.14967         0.000592     -0.007087     -0.009820
      1.13453     -1.79151      4.83479        -0.025437      0.016184     -0.001586
      0.12669     -1.54305      5.19259        -0.005615      0.008638     -0.001457
      1.09661     -2.19555      3.81822        -0.006774      0.003670     -0.000305
      1.62103     -2.50146      5.51227        -0.009981      0.002208      0.000310
     -5.04812     -1.76060      9.70734        -0.001681      0.000235      0.000528
     -4.19128     -3.36924      7.79428         0.000553      0.000651      0.000972
     -3.33183     -0.84945      7.89162        -0.000257      0.000836      0.002654
     -1.68389      0.08416      9.79116         0.001674      0.001691      0.000639
     -1.71650      1.33424      2.42657         0.000405      0.000292      0.001035
     -1.66137      1.09175      7.34231         0.000505     -0.001327     -0.001128
     -1.06032      1.90598      4.89229         0.007320     -0.005110     -0.000202
     -0.79460      3.53150      6.95754         0.000270     -0.001202     -0.001546
     -0.74194     -1.37987      7.76219        -0.000435     -0.000827      0.002316
     -0.51696     -1.05964     11.93883         0.000805     -0.000479     -0.000108
     -4.61156      1.48901      9.87891         0.009918     -0.002042     -0.000466
      0.78552     -3.48953      7.71581        -0.001436     -0.000990      0.000244
      0.87226      5.53120      6.61771         0.001584     -0.001712     -0.002590
      0.78997      1.11227      3.12549         0.002540      0.001454     -0.007977
      0.85624     -1.86175      9.84228         0.001743     -0.001066      0.000238
      0.90654      1.47168      6.62786         0.002390      0.000494      0.006685
      1.54613     -4.91665      9.80710         0.001916      0.000569      0.000428
      1.91723     -1.09191      7.57310         0.000041     -0.001983     -0.001141
      1.95463     -0.55080      4.84856        -0.006135      0.003300     -0.000044
     -2.11585      1.02093     12.22278        -0.000329     -0.001328      0.000867
     -5.83294     -1.31955      7.21965         0.000568     -0.000275     -0.000033
     -1.69029      6.00850      7.15189         0.002517     -0.001652      0.002194
      3.40582      1.22330      3.50889         0.001398     -0.001498      0.003577
      3.73141      0.89941      6.57108         0.002027     -0.002308     -0.001024
      4.57400      3.38554      6.99589        -0.000059     -0.000715      0.000225
     -4.59655     -1.82822      8.14671        -0.000226      0.000632      0.001882
     -1.84802     -0.27013      8.20340         0.000503      0.000483      0.002183
     -1.84903     -0.32891     11.35946         0.001440     -0.000714     -0.000026
     -0.64965      5.03253      6.36376         0.001680     -0.001669     -0.000250
     -0.60505      1.97699      6.46387         0.004170     -0.002555      0.001832
     -0.56189      1.98298      3.35005         0.004402     -0.000516     -0.002306
      0.73274     -1.93684      8.23188         0.000119     -0.001453      0.000624
      0.76409     -1.94152     11.44922         0.001114     -0.001228      0.000268
      0.92254     -4.98914      8.31535         0.001288     -0.000895      0.001462
      2.12696      0.27157      3.36425         0.001251      0.000957     -0.001119
      4.97194      1.88350      6.45336         0.001534     -0.000868     -0.000002
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27174285 eV

  ML energy  without entropy=     -320.27174285  ML energy(sigma->0) =     -320.27174285

      MLFF:  cpu time      0.0098: real time      0.0178
     LOOP+:  cpu time      0.0098: real time      0.0178

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.00921176 E(eV): -.32027174E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1138  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99116   -14.85543   -12.30536     0.38392    -0.45032     0.34972
  in kB     -27.86099   -29.58204   -24.50402     0.76452    -0.89673     0.69642
  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.   -27.861     -29.582     -24.504       0.764      -0.897       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)
 -----------------------------------------------------------------------------------
      2.15099      0.27695      6.57027         0.002097     -0.000796      0.001967
     -4.29609      2.31453      9.14945         0.000605     -0.007086     -0.009806
      1.13398     -1.79116      4.83475        -0.025421      0.016195     -0.001588
      0.12620     -1.54230      5.19246        -0.005610      0.008641     -0.001461
      1.09602     -2.19523      3.81820        -0.006767      0.003670     -0.000305
      1.62016     -2.50127      5.51230        -0.009978      0.002214      0.000312
     -5.04815     -1.76060      9.70734        -0.001680      0.000230      0.000528
     -4.19127     -3.36923      7.79430         0.000549      0.000647      0.000970
     -3.33183     -0.84943      7.89166        -0.000258      0.000830      0.002654
     -1.68386      0.08418      9.79117         0.001667      0.001695      0.000639
     -1.71649      1.33425      2.42659         0.000401      0.000288      0.001040
     -1.66136      1.09173      7.34229         0.000496     -0.001326     -0.001130
     -1.06020      1.90590      4.89229         0.007328     -0.005114     -0.000199
     -0.79459      3.53148      6.95752         0.000272     -0.001201     -0.001544
     -0.74194     -1.37988      7.76222        -0.000434     -0.000823      0.002319
     -0.51695     -1.05965     11.93883         0.000803     -0.000482     -0.000113
     -4.61140      1.48898      9.87890         0.009886     -0.002035     -0.000469
      0.78550     -3.48955      7.71581        -0.001434     -0.000989      0.000244
      0.87229      5.53118      6.61767         0.001580     -0.001706     -0.002588
      0.79001      1.11230      3.12536         0.002540      0.001453     -0.007980
      0.85626     -1.86177      9.84228         0.001747     -0.001067      0.000236
      0.90658      1.47169      6.62797         0.002384      0.000487      0.006700
      1.54616     -4.91664      9.80711         0.001915      0.000565      0.000430
      1.91723     -1.09194      7.57309         0.000044     -0.001986     -0.001144
      1.95453     -0.55075      4.84856        -0.006125      0.003307     -0.000047
     -2.11586      1.02091     12.22279        -0.000321     -0.001325      0.000869
     -5.83293     -1.31955      7.21965         0.000565     -0.000277     -0.000031
     -1.69025      6.00848      7.15193         0.002513     -0.001652      0.002190
      3.40584      1.22328      3.50895         0.001401     -0.001495      0.003564
      3.73144      0.89937      6.57106         0.002024     -0.002306     -0.001021
      4.57400      3.38552      6.99590        -0.000060     -0.000716      0.000224
     -4.59655     -1.82821      8.14672        -0.000229      0.000625      0.001881
     -1.84801     -0.27013      8.20342         0.000496      0.000485      0.002183
     -1.84902     -0.32892     11.35946         0.001438     -0.000710     -0.000027
     -0.64964      5.03251      6.36376         0.001679     -0.001669     -0.000249
     -0.60502      1.97696      6.46389         0.004167     -0.002558      0.001841
     -0.56185      1.98298      3.35003         0.004401     -0.000522     -0.002304
      0.73275     -1.93686      8.23189         0.000120     -0.001453      0.000621
      0.76410     -1.94153     11.44922         0.001114     -0.001231      0.000264
      0.92255     -4.98915      8.31536         0.001295     -0.000894      0.001460
      2.12698      0.27157      3.36424         0.001256      0.000962     -0.001129
      4.97195      1.88349      6.45336         0.001533     -0.000871      0.000002
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27179784 eV

  ML energy  without entropy=     -320.27179784  ML energy(sigma->0) =     -320.27179784

      MLFF:  cpu time      0.0099: real time      0.0196
     LOOP+:  cpu time      0.0099: real time      0.0196

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.01084823 E(eV): -.32027180E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1139  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.99053   -14.85490   -12.30433     0.38294    -0.44999     0.34928
  in kB     -27.85974   -29.58098   -24.50196     0.76256    -0.89607     0.69553
  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.   -27.860     -29.581     -24.502       0.762      -0.896       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)
 -----------------------------------------------------------------------------------
      2.15101      0.27694      6.57029         0.002096     -0.000796      0.001969
     -4.29608      2.31438      9.14924         0.000618     -0.007086     -0.009793
      1.13343     -1.79081      4.83472        -0.025405      0.016206     -0.001589
      0.12571     -1.54155      5.19234        -0.005606      0.008645     -0.001465
      1.09543     -2.19492      3.81817        -0.006759      0.003671     -0.000304
      1.61930     -2.50108      5.51233        -0.009976      0.002220      0.000313
     -5.04818     -1.76059      9.70735        -0.001680      0.000225      0.000528
     -4.19126     -3.36921      7.79431         0.000544      0.000643      0.000967
     -3.33184     -0.84942      7.89170        -0.000259      0.000824      0.002653
     -1.68384      0.08421      9.79118         0.001660      0.001699      0.000638
     -1.71648      1.33425      2.42660         0.000398      0.000284      0.001045
     -1.66135      1.09171      7.34227         0.000486     -0.001326     -0.001131
     -1.06008      1.90581      4.89228         0.007335     -0.005119     -0.000196
     -0.79459      3.53146      6.95749         0.000275     -0.001201     -0.001542
     -0.74195     -1.37990      7.76226        -0.000433     -0.000819      0.002322
     -0.51694     -1.05966     11.93882         0.000801     -0.000485     -0.000118
     -4.61123      1.48894      9.87890         0.009854     -0.002028     -0.000472
      0.78547     -3.48957      7.71582        -0.001432     -0.000989      0.000243
      0.87231      5.53115      6.61763         0.001577     -0.001700     -0.002585
      0.79005      1.11232      3.12523         0.002540      0.001451     -0.007982
      0.85629     -1.86179      9.84229         0.001751     -0.001069      0.000235
      0.90662      1.47169      6.62807         0.002379      0.000479      0.006714
      1.54619     -4.91663      9.80712         0.001913      0.000560      0.000431
      1.91723     -1.09197      7.57307         0.000046     -0.001990     -0.001148
      1.95442     -0.55070      4.84856        -0.006115      0.003314     -0.000050
     -2.11586      1.02089     12.22281        -0.000313     -0.001323      0.000870
     -5.83292     -1.31955      7.21964         0.000563     -0.000279     -0.000030
     -1.69021      6.00845      7.15196         0.002509     -0.001653      0.002187
      3.40586      1.22325      3.50901         0.001404     -0.001491      0.003550
      3.73148      0.89933      6.57104         0.002021     -0.002305     -0.001018
      4.57399      3.38551      6.99590        -0.000060     -0.000718      0.000223
     -4.59655     -1.82821      8.14674        -0.000233      0.000617      0.001879
     -1.84801     -0.27013      8.20344         0.000490      0.000486      0.002183
     -1.84901     -0.32893     11.35946         0.001437     -0.000706     -0.000028
     -0.64962      5.03250      6.36376         0.001677     -0.001669     -0.000249
     -0.60498      1.97694      6.46391         0.004164     -0.002560      0.001850
     -0.56181      1.98298      3.35001         0.004401     -0.000529     -0.002302
      0.73275     -1.93687      8.23189         0.000122     -0.001452      0.000618
      0.76412     -1.94154     11.44922         0.001113     -0.001234      0.000260
      0.92256     -4.98916      8.31538         0.001302     -0.000893      0.001459
      2.12699      0.27158      3.36423         0.001261      0.000967     -0.001139
      4.97197      1.88348      6.45336         0.001531     -0.000875      0.000006
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27185281 eV

  ML energy  without entropy=     -320.27185281  ML energy(sigma->0) =     -320.27185281

      MLFF:  cpu time      0.0106: real time      0.0133
     LOOP+:  cpu time      0.0106: real time      0.0133

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.01248467 E(eV): -.32027185E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1140  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98990   -14.85436   -12.30329     0.38196    -0.44965     0.34883
  in kB     -27.85849   -29.57992   -24.49989     0.76060    -0.89541     0.69463
  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.   -27.858     -29.580     -24.500       0.761      -0.895       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)
 -----------------------------------------------------------------------------------
      2.15103      0.27693      6.57031         0.002095     -0.000796      0.001970
     -4.29607      2.31422      9.14903         0.000630     -0.007086     -0.009781
      1.13288     -1.79046      4.83469        -0.025389      0.016217     -0.001591
      0.12522     -1.54081      5.19221        -0.005601      0.008648     -0.001469
      1.09484     -2.19460      3.81814        -0.006752      0.003672     -0.000304
      1.61843     -2.50089      5.51235        -0.009973      0.002225      0.000315
     -5.04820     -1.76059      9.70736        -0.001679      0.000220      0.000528
     -4.19125     -3.36920      7.79433         0.000539      0.000639      0.000965
     -3.33184     -0.84940      7.89175        -0.000260      0.000818      0.002652
     -1.68381      0.08424      9.79119         0.001654      0.001704      0.000638
     -1.71648      1.33426      2.42662         0.000395      0.000280      0.001050
     -1.66135      1.09168      7.34225         0.000477     -0.001325     -0.001133
     -1.05996      1.90573      4.89228         0.007343     -0.005123     -0.000194
     -0.79458      3.53144      6.95747         0.000278     -0.001201     -0.001540
     -0.74196     -1.37991      7.76230        -0.000431     -0.000815      0.002325
     -0.51692     -1.05966     11.93882         0.000799     -0.000488     -0.000124
     -4.61107      1.48891      9.87889         0.009822     -0.002022     -0.000475
      0.78545     -3.48958      7.71582        -0.001430     -0.000988      0.000242
      0.87234      5.53112      6.61758         0.001573     -0.001694     -0.002583
      0.79010      1.11234      3.12510         0.002540      0.001450     -0.007984
      0.85632     -1.86180      9.84229         0.001755     -0.001070      0.000233
      0.90666      1.47170      6.62818         0.002373      0.000472      0.006728
      1.54622     -4.91662      9.80713         0.001912      0.000555      0.000433
      1.91723     -1.09200      7.57305         0.000048     -0.001994     -0.001151
      1.95432     -0.55065      4.84856        -0.006105      0.003322     -0.000053
     -2.11587      1.02087     12.22282        -0.000304     -0.001321      0.000872
     -5.83291     -1.31956      7.21964         0.000561     -0.000280     -0.000028
     -1.69017      6.00842      7.15200         0.002506     -0.001653      0.002183
      3.40589      1.22323      3.50907         0.001406     -0.001488      0.003537
      3.73151      0.89929      6.57103         0.002019     -0.002303     -0.001015
      4.57399      3.38550      6.99591        -0.000061     -0.000719      0.000222
     -4.59655     -1.82820      8.14676        -0.000237      0.000610      0.001878
     -1.84800     -0.27012      8.20347         0.000483      0.000488      0.002183
     -1.84899     -0.32893     11.35946         0.001435     -0.000702     -0.000029
     -0.64961      5.03248      6.36376         0.001676     -0.001669     -0.000249
     -0.60494      1.97692      6.46392         0.004161     -0.002562      0.001859
     -0.56177      1.98297      3.34999         0.004400     -0.000535     -0.002301
      0.73275     -1.93688      8.23190         0.000124     -0.001451      0.000616
      0.76413     -1.94155     11.44922         0.001113     -0.001237      0.000257
      0.92257     -4.98916      8.31539         0.001308     -0.000892      0.001458
      2.12700      0.27159      3.36422         0.001266      0.000972     -0.001149
      4.97198      1.88347      6.45336         0.001530     -0.000878      0.000009
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27190776 eV

  ML energy  without entropy=     -320.27190776  ML energy(sigma->0) =     -320.27190776

      MLFF:  cpu time      0.0099: real time      0.1348
     LOOP+:  cpu time      0.0099: real time      0.1348

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.01412108 E(eV): -.32027191E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1141  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98927   -14.85382   -12.30225     0.38098    -0.44932     0.34838
  in kB     -27.85724   -29.57884   -24.49783     0.75866    -0.89475     0.69373
  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.   -27.857     -29.579     -24.498       0.759      -0.895       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)
 -----------------------------------------------------------------------------------
      2.15105      0.27693      6.57033         0.002094     -0.000797      0.001972
     -4.29606      2.31407      9.14881         0.000642     -0.007086     -0.009769
      1.13233     -1.79011      4.83465        -0.025373      0.016228     -0.001592
      0.12474     -1.54006      5.19209        -0.005597      0.008652     -0.001473
      1.09425     -2.19428      3.81812        -0.006745      0.003672     -0.000304
      1.61757     -2.50070      5.51238        -0.009971      0.002231      0.000316
     -5.04823     -1.76059      9.70737        -0.001679      0.000215      0.000528
     -4.19124     -3.36919      7.79435         0.000534      0.000635      0.000963
     -3.33185     -0.84939      7.89179        -0.000261      0.000813      0.002652
     -1.68378      0.08427      9.79121         0.001647      0.001708      0.000637
     -1.71647      1.33426      2.42664         0.000391      0.000276      0.001055
     -1.66134      1.09166      7.34223         0.000468     -0.001324     -0.001135
     -1.05984      1.90565      4.89228         0.007351     -0.005128     -0.000191
     -0.79458      3.53142      6.95744         0.000280     -0.001201     -0.001538
     -0.74196     -1.37992      7.76233        -0.000430     -0.000811      0.002329
     -0.51691     -1.05967     11.93882         0.000797     -0.000491     -0.000129
     -4.61091      1.48888      9.87888         0.009791     -0.002015     -0.000478
      0.78543     -3.48960      7.71582        -0.001428     -0.000988      0.000242
      0.87236      5.53109      6.61754         0.001570     -0.001687     -0.002581
      0.79014      1.11237      3.12497         0.002540      0.001449     -0.007986
      0.85635     -1.86182      9.84230         0.001759     -0.001071      0.000232
      0.90670      1.47171      6.62829         0.002368      0.000464      0.006742
      1.54626     -4.91661      9.80713         0.001911      0.000551      0.000434
      1.91723     -1.09204      7.57303         0.000050     -0.001997     -0.001155
      1.95422     -0.55059      4.84856        -0.006095      0.003329     -0.000056
     -2.11587      1.02084     12.22284        -0.000296     -0.001319      0.000874
     -5.83290     -1.31956      7.21964         0.000558     -0.000282     -0.000027
     -1.69012      6.00840      7.15204         0.002502     -0.001653      0.002179
      3.40591      1.22320      3.50913         0.001409     -0.001485      0.003524
      3.73154      0.89926      6.57101         0.002016     -0.002302     -0.001011
      4.57399      3.38549      6.99591        -0.000061     -0.000720      0.000221
     -4.59655     -1.82820      8.14678        -0.000240      0.000603      0.001877
     -1.84800     -0.27012      8.20349         0.000477      0.000490      0.002182
     -1.84898     -0.32894     11.35946         0.001434     -0.000698     -0.000030
     -0.64959      5.03247      6.36376         0.001674     -0.001669     -0.000249
     -0.60490      1.97689      6.46394         0.004158     -0.002564      0.001867
     -0.56173      1.98297      3.34997         0.004400     -0.000542     -0.002299
      0.73275     -1.93690      8.23190         0.000125     -0.001450      0.000613
      0.76414     -1.94156     11.44923         0.001112     -0.001240      0.000253
      0.92258     -4.98917      8.31540         0.001315     -0.000890      0.001456
      2.12701      0.27160      3.36421         0.001271      0.000978     -0.001159
      4.97199      1.88347      6.45336         0.001529     -0.000882      0.000013
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27196268 eV

  ML energy  without entropy=     -320.27196268  ML energy(sigma->0) =     -320.27196268

      MLFF:  cpu time      0.0098: real time      0.0174
     LOOP+:  cpu time      0.0098: real time      0.0174

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.01575746 E(eV): -.32027196E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1142  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98864   -14.85328   -12.30121     0.38001    -0.44899     0.34793
  in kB     -27.85597   -29.57776   -24.49576     0.75673    -0.89409     0.69283
  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.   -27.856     -29.578     -24.496       0.757      -0.894       0.693
  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)
 -----------------------------------------------------------------------------------
      2.15107      0.27692      6.57035         0.002093     -0.000797      0.001974
     -4.29604      2.31392      9.14860         0.000654     -0.007087     -0.009757
      1.13177     -1.78976      4.83462        -0.025357      0.016239     -0.001594
      0.12425     -1.53931      5.19196        -0.005592      0.008655     -0.001477
      1.09366     -2.19396      3.81809        -0.006738      0.003673     -0.000304
      1.61670     -2.50051      5.51241        -0.009968      0.002236      0.000317
     -5.04826     -1.76058      9.70738        -0.001678      0.000210      0.000528
     -4.19123     -3.36918      7.79436         0.000529      0.000631      0.000960
     -3.33185     -0.84938      7.89183        -0.000262      0.000807      0.002651
     -1.68375      0.08429      9.79122         0.001640      0.001712      0.000637
     -1.71646      1.33427      2.42665         0.000388      0.000272      0.001059
     -1.66133      1.09164      7.34222         0.000459     -0.001323     -0.001137
     -1.05972      1.90557      4.89227         0.007358     -0.005133     -0.000188
     -0.79458      3.53140      6.95742         0.000283     -0.001201     -0.001537
     -0.74197     -1.37994      7.76237        -0.000429     -0.000807      0.002332
     -0.51690     -1.05968     11.93882         0.000795     -0.000494     -0.000134
     -4.61074      1.48884      9.87887         0.009760     -0.002009     -0.000480
      0.78540     -3.48962      7.71583        -0.001426     -0.000987      0.000241
      0.87239      5.53106      6.61750         0.001566     -0.001681     -0.002579
      0.79018      1.11239      3.12484         0.002541      0.001447     -0.007988
      0.85638     -1.86184      9.84230         0.001763     -0.001073      0.000230
      0.90674      1.47172      6.62840         0.002362      0.000457      0.006755
      1.54629     -4.91660      9.80714         0.001909      0.000546      0.000436
      1.91723     -1.09207      7.57301         0.000053     -0.002001     -0.001158
      1.95412     -0.55054      4.84856        -0.006085      0.003336     -0.000058
     -2.11588      1.02082     12.22285        -0.000288     -0.001316      0.000876
     -5.83290     -1.31957      7.21964         0.000556     -0.000283     -0.000025
     -1.69008      6.00837      7.15207         0.002498     -0.001653      0.002176
      3.40593      1.22318      3.50919         0.001411     -0.001482      0.003511
      3.73158      0.89922      6.57099         0.002014     -0.002300     -0.001008
      4.57399      3.38548      6.99591        -0.000062     -0.000721      0.000220
     -4.59656     -1.82819      8.14679        -0.000244      0.000596      0.001876
     -1.84799     -0.27011      8.20351         0.000470      0.000491      0.002182
     -1.84897     -0.32895     11.35946         0.001433     -0.000694     -0.000031
     -0.64958      5.03245      6.36375         0.001673     -0.001669     -0.000249
     -0.60486      1.97687      6.46396         0.004155     -0.002566      0.001876
     -0.56169      1.98296      3.34995         0.004400     -0.000549     -0.002297
      0.73275     -1.93691      8.23191         0.000127     -0.001449      0.000611
      0.76415     -1.94157     11.44923         0.001112     -0.001243      0.000250
      0.92259     -4.98918      8.31542         0.001322     -0.000889      0.001455
      2.12702      0.27161      3.36419         0.001276      0.000983     -0.001169
      4.97201      1.88346      6.45336         0.001528     -0.000885      0.000017
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27201759 eV

  ML energy  without entropy=     -320.27201759  ML energy(sigma->0) =     -320.27201759

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.01739381 E(eV): -.32027202E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1143  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98800   -14.85274   -12.30018     0.37905    -0.44866     0.34747
  in kB     -27.85470   -29.57668   -24.49369     0.75481    -0.89343     0.69193
  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.   -27.855     -29.577     -24.494       0.755      -0.893       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)
 -----------------------------------------------------------------------------------
      2.15109      0.27691      6.57037         0.002092     -0.000797      0.001976
     -4.29603      2.31376      9.14839         0.000666     -0.007088     -0.009745
      1.13122     -1.78941      4.83458        -0.025341      0.016250     -0.001596
      0.12376     -1.53856      5.19184        -0.005587      0.008659     -0.001481
      1.09308     -2.19364      3.81806        -0.006732      0.003674     -0.000303
      1.61584     -2.50032      5.51243        -0.009966      0.002242      0.000319
     -5.04828     -1.76058      9.70739        -0.001678      0.000206      0.000528
     -4.19122     -3.36917      7.79438         0.000525      0.000627      0.000958
     -3.33185     -0.84936      7.89188        -0.000263      0.000801      0.002651
     -1.68373      0.08432      9.79123         0.001634      0.001716      0.000636
     -1.71646      1.33427      2.42667         0.000385      0.000268      0.001064
     -1.66132      1.09162      7.34220         0.000450     -0.001322     -0.001138
     -1.05960      1.90548      4.89227         0.007365     -0.005137     -0.000186
     -0.79457      3.53138      6.95739         0.000286     -0.001201     -0.001535
     -0.74198     -1.37995      7.76241        -0.000428     -0.000803      0.002335
     -0.51688     -1.05969     11.93882         0.000793     -0.000497     -0.000139
     -4.61058      1.48881      9.87887         0.009729     -0.002003     -0.000482
      0.78538     -3.48963      7.71583        -0.001424     -0.000987      0.000240
      0.87241      5.53104      6.61746         0.001563     -0.001675     -0.002577
      0.79022      1.11241      3.12471         0.002541      0.001446     -0.007990
      0.85640     -1.86185      9.84230         0.001766     -0.001074      0.000229
      0.90678      1.47173      6.62851         0.002357      0.000450      0.006769
      1.54632     -4.91659      9.80715         0.001908      0.000542      0.000437
      1.91723     -1.09210      7.57299         0.000055     -0.002004     -0.001162
      1.95402     -0.55049      4.84856        -0.006075      0.003343     -0.000061
     -2.11589      1.02080     12.22286        -0.000280     -0.001314      0.000878
     -5.83289     -1.31957      7.21964         0.000554     -0.000285     -0.000024
     -1.69004      6.00834      7.15211         0.002495     -0.001653      0.002172
      3.40595      1.22316      3.50925         0.001414     -0.001479      0.003498
      3.73161      0.89918      6.57098         0.002011     -0.002298     -0.001004
      4.57399      3.38547      6.99592        -0.000062     -0.000722      0.000219
     -4.59656     -1.82818      8.14681        -0.000247      0.000589      0.001875
     -1.84799     -0.27011      8.20353         0.000464      0.000493      0.002182
     -1.84895     -0.32895     11.35946         0.001431     -0.000690     -0.000032
     -0.64956      5.03244      6.36375         0.001671     -0.001669     -0.000249
     -0.60482      1.97684      6.46397         0.004152     -0.002568      0.001884
     -0.56165      1.98296      3.34993         0.004399     -0.000555     -0.002296
      0.73275     -1.93692      8.23192         0.000128     -0.001448      0.000608
      0.76416     -1.94159     11.44923         0.001111     -0.001246      0.000246
      0.92261     -4.98919      8.31543         0.001328     -0.000888      0.001453
      2.12703      0.27162      3.36418         0.001281      0.000988     -0.001178
      4.97202      1.88345      6.45336         0.001527     -0.000888      0.000020
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27207247 eV

  ML energy  without entropy=     -320.27207247  ML energy(sigma->0) =     -320.27207247

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.01903013 E(eV): -.32027207E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1144  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98734   -14.85218   -12.29913     0.37808    -0.44832     0.34700
  in kB     -27.85338   -29.57557   -24.49160     0.75288    -0.89276     0.69099
  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.   -27.853     -29.575     -24.492       0.753      -0.893       0.691
  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)
 -----------------------------------------------------------------------------------
      2.15111      0.27690      6.57039         0.002091     -0.000797      0.001978
     -4.29602      2.31361      9.14817         0.000677     -0.007090     -0.009734
      1.13067     -1.78906      4.83455        -0.025325      0.016261     -0.001597
      0.12327     -1.53781      5.19171        -0.005582      0.008662     -0.001484
      1.09249     -2.19333      3.81804        -0.006725      0.003675     -0.000303
      1.61497     -2.50013      5.51246        -0.009967      0.002249      0.000323
     -5.04831     -1.76057      9.70740        -0.001677      0.000201      0.000527
     -4.19122     -3.36916      7.79439         0.000520      0.000623      0.000956
     -3.33186     -0.84935      7.89192        -0.000263      0.000795      0.002650
     -1.68370      0.08435      9.79124         0.001627      0.001720      0.000636
     -1.71645      1.33427      2.42669         0.000382      0.000264      0.001069
     -1.66131      1.09160      7.34218         0.000441     -0.001321     -0.001140
     -1.05949      1.90540      4.89227         0.007373     -0.005142     -0.000183
     -0.79457      3.53136      6.95737         0.000288     -0.001201     -0.001533
     -0.74199     -1.37997      7.76245        -0.000427     -0.000799      0.002338
     -0.51687     -1.05970     11.93882         0.000791     -0.000500     -0.000144
     -4.61042      1.48878      9.87886         0.009698     -0.001997     -0.000483
      0.78536     -3.48965      7.71584        -0.001422     -0.000986      0.000240
      0.87244      5.53101      6.61741         0.001560     -0.001669     -0.002575
      0.79026      1.11244      3.12458         0.002541      0.001445     -0.007992
      0.85643     -1.86187      9.84231         0.001770     -0.001075      0.000227
      0.90682      1.47174      6.62861         0.002352      0.000443      0.006782
      1.54635     -4.91658      9.80715         0.001907      0.000537      0.000439
      1.91723     -1.09213      7.57298         0.000057     -0.002007     -0.001165
      1.95392     -0.55043      4.84856        -0.006066      0.003350     -0.000064
     -2.11589      1.02078     12.22288        -0.000272     -0.001312      0.000879
     -5.83288     -1.31958      7.21964         0.000552     -0.000286     -0.000022
     -1.69000      6.00831      7.15214         0.002491     -0.001653      0.002169
      3.40598      1.22313      3.50931         0.001416     -0.001475      0.003485
      3.73164      0.89914      6.57096         0.002012     -0.002298     -0.001003
      4.57399      3.38546      6.99592        -0.000062     -0.000723      0.000218
     -4.59656     -1.82818      8.14683        -0.000251      0.000582      0.001873
     -1.84798     -0.27010      8.20355         0.000458      0.000494      0.002182
     -1.84894     -0.32896     11.35946         0.001430     -0.000687     -0.000033
     -0.64954      5.03242      6.36375         0.001670     -0.001669     -0.000249
     -0.60478      1.97682      6.46399         0.004149     -0.002570      0.001892
     -0.56161      1.98295      3.34990         0.004399     -0.000562     -0.002294
      0.73275     -1.93694      8.23192         0.000130     -0.001447      0.000606
      0.76417     -1.94160     11.44923         0.001111     -0.001249      0.000243
      0.92262     -4.98920      8.31544         0.001335     -0.000887      0.001452
      2.12704      0.27163      3.36417         0.001286      0.000993     -0.001188
      4.97204      1.88344      6.45336         0.001526     -0.000892      0.000024
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27212733 eV

  ML energy  without entropy=     -320.27212733  ML energy(sigma->0) =     -320.27212733

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.02066642 E(eV): -.32027213E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1145  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98669   -14.85162   -12.29809     0.37712    -0.44799     0.34654
  in kB     -27.85210   -29.57447   -24.48953     0.75097    -0.89210     0.69008
  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.   -27.852     -29.574     -24.490       0.751      -0.892       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)
 -----------------------------------------------------------------------------------
      2.15113      0.27690      6.57041         0.002090     -0.000798      0.001979
     -4.29601      2.31345      9.14796         0.000688     -0.007092     -0.009723
      1.13012     -1.78871      4.83451        -0.025310      0.016272     -0.001599
      0.12279     -1.53706      5.19158        -0.005577      0.008665     -0.001488
      1.09190     -2.19301      3.81801        -0.006718      0.003676     -0.000303
      1.61410     -2.49994      5.51249        -0.009964      0.002254      0.000324
     -5.04834     -1.76057      9.70740        -0.001677      0.000197      0.000527
     -4.19121     -3.36915      7.79441         0.000515      0.000619      0.000954
     -3.33186     -0.84934      7.89196        -0.000264      0.000790      0.002650
     -1.68367      0.08438      9.79125         0.001621      0.001724      0.000636
     -1.71644      1.33428      2.42670         0.000379      0.000260      0.001073
     -1.66130      1.09158      7.34216         0.000433     -0.001321     -0.001141
     -1.05937      1.90532      4.89226         0.007380     -0.005147     -0.000180
     -0.79456      3.53134      6.95734         0.000291     -0.001201     -0.001531
     -0.74199     -1.37998      7.76249        -0.000426     -0.000796      0.002341
     -0.51686     -1.05970     11.93882         0.000789     -0.000502     -0.000149
     -4.61026      1.48874      9.87885         0.009668     -0.001992     -0.000484
      0.78533     -3.48966      7.71584        -0.001420     -0.000986      0.000239
      0.87247      5.53098      6.61737         0.001556     -0.001663     -0.002572
      0.79030      1.11246      3.12445         0.002541      0.001443     -0.007994
      0.85646     -1.86189      9.84231         0.001774     -0.001076      0.000226
      0.90685      1.47174      6.62872         0.002346      0.000436      0.006796
      1.54638     -4.91657      9.80716         0.001905      0.000533      0.000440
      1.91723     -1.09216      7.57296         0.000059     -0.002010     -0.001168
      1.95383     -0.55038      4.84856        -0.006056      0.003357     -0.000067
     -2.11590      1.02076     12.22289        -0.000265     -0.001310      0.000881
     -5.83287     -1.31958      7.21964         0.000550     -0.000287     -0.000021
     -1.68996      6.00829      7.15218         0.002488     -0.001654      0.002166
      3.40600      1.22311      3.50936         0.001419     -0.001472      0.003472
      3.73168      0.89911      6.57094         0.002009     -0.002296     -0.001000
      4.57399      3.38544      6.99592        -0.000063     -0.000724      0.000217
     -4.59656     -1.82817      8.14685        -0.000254      0.000575      0.001872
     -1.84798     -0.27010      8.20357         0.000451      0.000496      0.002182
     -1.84893     -0.32897     11.35946         0.001428     -0.000683     -0.000035
     -0.64953      5.03241      6.36375         0.001668     -0.001669     -0.000249
     -0.60474      1.97680      6.46401         0.004146     -0.002573      0.001901
     -0.56157      1.98295      3.34988         0.004399     -0.000568     -0.002293
      0.73275     -1.93695      8.23193         0.000132     -0.001447      0.000604
      0.76418     -1.94161     11.44924         0.001110     -0.001251      0.000239
      0.92263     -4.98921      8.31546         0.001341     -0.000885      0.001450
      2.12706      0.27164      3.36416         0.001291      0.000998     -0.001197
      4.97205      1.88343      6.45336         0.001525     -0.000895      0.000027
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27218218 eV

  ML energy  without entropy=     -320.27218218  ML energy(sigma->0) =     -320.27218218

      MLFF:  cpu time      0.0098: real time      0.0159
     LOOP+:  cpu time      0.0098: real time      0.0160

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.02230270 E(eV): -.32027218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1146  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98604   -14.85107   -12.29704     0.37617    -0.44766     0.34608
  in kB     -27.85080   -29.57336   -24.48745     0.74908    -0.89144     0.68917
  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.   -27.851     -29.573     -24.487       0.749      -0.891       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)
 -----------------------------------------------------------------------------------
      2.15115      0.27689      6.57043         0.002090     -0.000798      0.001981
     -4.29599      2.31330      9.14775         0.000698     -0.007094     -0.009712
      1.12957     -1.78836      4.83448        -0.025295      0.016284     -0.001601
      0.12230     -1.53631      5.19146        -0.005572      0.008669     -0.001491
      1.09132     -2.19269      3.81798        -0.006712      0.003676     -0.000303
      1.61324     -2.49974      5.51251        -0.009962      0.002259      0.000326
     -5.04837     -1.76057      9.70741        -0.001676      0.000192      0.000527
     -4.19120     -3.36914      7.79443         0.000511      0.000615      0.000952
     -3.33187     -0.84932      7.89201        -0.000265      0.000784      0.002649
     -1.68365      0.08440      9.79126         0.001614      0.001728      0.000635
     -1.71644      1.33428      2.42672         0.000376      0.000257      0.001078
     -1.66130      1.09155      7.34214         0.000424     -0.001320     -0.001143
     -1.05925      1.90523      4.89226         0.007387     -0.005152     -0.000178
     -0.79456      3.53132      6.95732         0.000293     -0.001201     -0.001530
     -0.74200     -1.37999      7.76252        -0.000424     -0.000792      0.002345
     -0.51684     -1.05971     11.93881         0.000787     -0.000505     -0.000154
     -4.61010      1.48871      9.87884         0.009638     -0.001986     -0.000486
      0.78531     -3.48968      7.71584        -0.001418     -0.000985      0.000238
      0.87249      5.53095      6.61733         0.001553     -0.001657     -0.002570
      0.79034      1.11249      3.12432         0.002541      0.001442     -0.007996
      0.85649     -1.86191      9.84232         0.001778     -0.001077      0.000224
      0.90689      1.47175      6.62883         0.002341      0.000429      0.006809
      1.54641     -4.91656      9.80717         0.001904      0.000529      0.000442
      1.91724     -1.09220      7.57294         0.000061     -0.002014     -0.001172
      1.95373     -0.55032      4.84856        -0.006047      0.003364     -0.000069
     -2.11590      1.02074     12.22291        -0.000257     -0.001308      0.000883
     -5.83286     -1.31959      7.21964         0.000548     -0.000289     -0.000019
     -1.68992      6.00826      7.15222         0.002484     -0.001654      0.002162
      3.40602      1.22308      3.50942         0.001421     -0.001469      0.003460
      3.73171      0.89907      6.57093         0.002006     -0.002294     -0.000997
      4.57399      3.38543      6.99593        -0.000063     -0.000725      0.000216
     -4.59656     -1.82817      8.14686        -0.000258      0.000568      0.001871
     -1.84798     -0.27009      8.20359         0.000445      0.000498      0.002182
     -1.84891     -0.32897     11.35946         0.001427     -0.000679     -0.000036
     -0.64951      5.03239      6.36374         0.001667     -0.001669     -0.000249
     -0.60471      1.97677      6.46403         0.004143     -0.002575      0.001909
     -0.56153      1.98294      3.34986         0.004398     -0.000575     -0.002291
      0.73275     -1.93696      8.23193         0.000133     -0.001446      0.000601
      0.76419     -1.94162     11.44924         0.001110     -0.001254      0.000236
      0.92264     -4.98921      8.31547         0.001348     -0.000884      0.001449
      2.12707      0.27165      3.36415         0.001295      0.001003     -0.001207
      4.97207      1.88343      6.45336         0.001524     -0.000898      0.000031
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27223701 eV

  ML energy  without entropy=     -320.27223701  ML energy(sigma->0) =     -320.27223701

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.02393895 E(eV): -.32027224E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1147  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98539   -14.85051   -12.29600     0.37523    -0.44733     0.34562
  in kB     -27.84950   -29.57224   -24.48537     0.74720    -0.89079     0.68824
  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.   -27.849     -29.572     -24.485       0.747      -0.891       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)
 -----------------------------------------------------------------------------------
      2.15117      0.27688      6.57044         0.002089     -0.000798      0.001982
     -4.29598      2.31315      9.14754         0.000708     -0.007097     -0.009702
      1.12902     -1.78800      4.83445        -0.025279      0.016295     -0.001603
      0.12181     -1.53556      5.19133        -0.005568      0.008672     -0.001494
      1.09073     -2.19237      3.81796        -0.006705      0.003677     -0.000303
      1.61237     -2.49955      5.51254        -0.009959      0.002264      0.000328
     -5.04839     -1.76056      9.70742        -0.001676      0.000188      0.000527
     -4.19119     -3.36913      7.79444         0.000506      0.000611      0.000950
     -3.33187     -0.84931      7.89205        -0.000266      0.000779      0.002649
     -1.68362      0.08443      9.79127         0.001608      0.001733      0.000635
     -1.71643      1.33429      2.42674         0.000373      0.000253      0.001082
     -1.66129      1.09153      7.34212         0.000415     -0.001319     -0.001145
     -1.05913      1.90515      4.89226         0.007395     -0.005156     -0.000175
     -0.79455      3.53130      6.95729         0.000296     -0.001201     -0.001528
     -0.74201     -1.38000      7.76256        -0.000423     -0.000788      0.002348
     -0.51683     -1.05972     11.93881         0.000785     -0.000508     -0.000159
     -4.60994      1.48868      9.87884         0.009609     -0.001981     -0.000486
      0.78529     -3.48970      7.71585        -0.001416     -0.000985      0.000238
      0.87252      5.53093      6.61729         0.001550     -0.001651     -0.002568
      0.79038      1.11251      3.12419         0.002542      0.001441     -0.007999
      0.85652     -1.86192      9.84232         0.001782     -0.001078      0.000222
      0.90693      1.47176      6.62894         0.002336      0.000422      0.006822
      1.54644     -4.91655      9.80717         0.001903      0.000524      0.000443
      1.91724     -1.09223      7.57292         0.000063     -0.002017     -0.001175
      1.95363     -0.55027      4.84856        -0.006037      0.003371     -0.000072
     -2.11591      1.02071     12.22292        -0.000249     -0.001305      0.000884
     -5.83285     -1.31959      7.21964         0.000546     -0.000290     -0.000018
     -1.68988      6.00823      7.15225         0.002481     -0.001654      0.002159
      3.40604      1.22306      3.50948         0.001424     -0.001466      0.003447
      3.73174      0.89903      6.57091         0.002003     -0.002292     -0.000993
      4.57399      3.38542      6.99593        -0.000063     -0.000726      0.000215
     -4.59657     -1.82816      8.14688        -0.000261      0.000562      0.001870
     -1.84797     -0.27009      8.20361         0.000439      0.000499      0.002182
     -1.84890     -0.32898     11.35946         0.001426     -0.000675     -0.000037
     -0.64950      5.03237      6.36374         0.001665     -0.001669     -0.000249
     -0.60467      1.97675      6.46404         0.004141     -0.002577      0.001917
     -0.56149      1.98294      3.34984         0.004398     -0.000581     -0.002290
      0.73276     -1.93698      8.23194         0.000135     -0.001445      0.000599
      0.76420     -1.94163     11.44924         0.001110     -0.001257      0.000232
      0.92266     -4.98922      8.31548         0.001354     -0.000883      0.001448
      2.12708      0.27165      3.36414         0.001300      0.001007     -0.001216
      4.97208      1.88342      6.45336         0.001524     -0.000901      0.000034
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27229181 eV

  ML energy  without entropy=     -320.27229181  ML energy(sigma->0) =     -320.27229181

      MLFF:  cpu time      0.0105: real time      0.0125
     LOOP+:  cpu time      0.0105: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.02557517 E(eV): -.32027229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1148  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98473   -14.84994   -12.29495     0.37428    -0.44700     0.34516
  in kB     -27.84819   -29.57111   -24.48329     0.74532    -0.89013     0.68732
  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.   -27.848     -29.571     -24.483       0.745      -0.890       0.687
  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)
 -----------------------------------------------------------------------------------
      2.15119      0.27687      6.57046         0.002088     -0.000798      0.001984
     -4.29596      2.31299      9.14732         0.000718     -0.007100     -0.009691
      1.12847     -1.78765      4.83441        -0.025264      0.016306     -0.001604
      0.12133     -1.53481      5.19120        -0.005563      0.008676     -0.001498
      1.09014     -2.19205      3.81793        -0.006699      0.003678     -0.000302
      1.61151     -2.49936      5.51257        -0.009957      0.002270      0.000329
     -5.04842     -1.76056      9.70743        -0.001675      0.000184      0.000527
     -4.19118     -3.36912      7.79446         0.000501      0.000608      0.000948
     -3.33187     -0.84930      7.89209        -0.000267      0.000773      0.002648
     -1.68359      0.08446      9.79128         0.001601      0.001737      0.000634
     -1.71643      1.33429      2.42676         0.000370      0.000249      0.001086
     -1.66128      1.09151      7.34211         0.000407     -0.001318     -0.001146
     -1.05901      1.90507      4.89225         0.007402     -0.005161     -0.000173
     -0.79455      3.53128      6.95727         0.000298     -0.001201     -0.001527
     -0.74201     -1.38002      7.76260        -0.000422     -0.000784      0.002351
     -0.51682     -1.05973     11.93881         0.000783     -0.000510     -0.000164
     -4.60978      1.48864      9.87883         0.009579     -0.001976     -0.000487
      0.78526     -3.48971      7.71585        -0.001414     -0.000984      0.000237
      0.87254      5.53090      6.61725         0.001547     -0.001646     -0.002566
      0.79043      1.11253      3.12406         0.002542      0.001439     -0.008001
      0.85655     -1.86194      9.84232         0.001786     -0.001079      0.000221
      0.90697      1.47177      6.62905         0.002331      0.000415      0.006835
      1.54647     -4.91655      9.80718         0.001902      0.000520      0.000444
      1.91724     -1.09226      7.57290         0.000065     -0.002020     -0.001178
      1.95353     -0.55022      4.84855        -0.006028      0.003378     -0.000074
     -2.11591      1.02069     12.22293        -0.000242     -0.001303      0.000886
     -5.83284     -1.31959      7.21964         0.000544     -0.000291     -0.000017
     -1.68984      6.00821      7.15229         0.002477     -0.001654      0.002156
      3.40607      1.22303      3.50954         0.001426     -0.001463      0.003435
      3.73177      0.89899      6.57090         0.002000     -0.002290     -0.000990
      4.57399      3.38541      6.99593        -0.000063     -0.000727      0.000214
     -4.59657     -1.82815      8.14690        -0.000265      0.000555      0.001869
     -1.84797     -0.27008      8.20363         0.000433      0.000501      0.002182
     -1.84889     -0.32899     11.35946         0.001424     -0.000671     -0.000038
     -0.64948      5.03236      6.36374         0.001664     -0.001669     -0.000249
     -0.60463      1.97673      6.46406         0.004138     -0.002579      0.001924
     -0.56144      1.98293      3.34982         0.004398     -0.000587     -0.002288
      0.73276     -1.93699      8.23194         0.000136     -0.001444      0.000596
      0.76421     -1.94164     11.44924         0.001110     -0.001259      0.000229
      0.92267     -4.98923      8.31550         0.001361     -0.000881      0.001446
      2.12709      0.27166      3.36413         0.001305      0.001012     -0.001225
      4.97209      1.88341      6.45336         0.001523     -0.000903      0.000037
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27234660 eV

  ML energy  without entropy=     -320.27234660  ML energy(sigma->0) =     -320.27234660

      MLFF:  cpu time      0.0099: real time      0.0183
     LOOP+:  cpu time      0.0099: real time      0.0183

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.02721136 E(eV): -.32027235E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1149  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98407   -14.84937   -12.29391     0.37335    -0.44667     0.34469
  in kB     -27.84688   -29.56998   -24.48121     0.74345    -0.88947     0.68639
  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.   -27.847     -29.570     -24.481       0.743      -0.889       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)
 -----------------------------------------------------------------------------------
      2.15121      0.27686      6.57048         0.002087     -0.000798      0.001986
     -4.29595      2.31284      9.14711         0.000728     -0.007104     -0.009682
      1.12792     -1.78730      4.83438        -0.025249      0.016316     -0.001605
      0.12084     -1.53406      5.19107        -0.005559      0.008679     -0.001501
      1.08956     -2.19173      3.81791        -0.006692      0.003679     -0.000302
      1.61064     -2.49916      5.51260        -0.009954      0.002276      0.000330
     -5.04845     -1.76056      9.70744        -0.001675      0.000180      0.000527
     -4.19117     -3.36911      7.79447         0.000497      0.000604      0.000946
     -3.33188     -0.84928      7.89213        -0.000267      0.000768      0.002647
     -1.68357      0.08449      9.79129         0.001595      0.001741      0.000634
     -1.71642      1.33430      2.42677         0.000367      0.000246      0.001091
     -1.66127      1.09149      7.34209         0.000399     -0.001317     -0.001148
     -1.05889      1.90498      4.89225         0.007409     -0.005166     -0.000170
     -0.79454      3.53126      6.95724         0.000301     -0.001201     -0.001526
     -0.74202     -1.38003      7.76264        -0.000421     -0.000780      0.002354
     -0.51681     -1.05973     11.93881         0.000781     -0.000513     -0.000169
     -4.60962      1.48861      9.87882         0.009550     -0.001972     -0.000487
      0.78524     -3.48973      7.71585        -0.001412     -0.000983      0.000236
      0.87257      5.53087      6.61720         0.001543     -0.001640     -0.002564
      0.79047      1.11256      3.12393         0.002542      0.001438     -0.008003
      0.85658     -1.86196      9.84233         0.001789     -0.001080      0.000220
      0.90701      1.47177      6.62916         0.002325      0.000408      0.006847
      1.54650     -4.91654      9.80719         0.001901      0.000516      0.000446
      1.91724     -1.09229      7.57288         0.000067     -0.002023     -0.001182
      1.95343     -0.55016      4.84855        -0.006019      0.003384     -0.000077
     -2.11592      1.02067     12.22295        -0.000234     -0.001301      0.000888
     -5.83283     -1.31960      7.21964         0.000542     -0.000292     -0.000015
     -1.68980      6.00818      7.15232         0.002474     -0.001655      0.002153
      3.40609      1.22301      3.50959         0.001429     -0.001460      0.003423
      3.73181      0.89896      6.57088         0.001998     -0.002288     -0.000987
      4.57399      3.38540      6.99594        -0.000064     -0.000727      0.000213
     -4.59657     -1.82815      8.14692        -0.000268      0.000549      0.001868
     -1.84796     -0.27008      8.20365         0.000427      0.000503      0.002182
     -1.84887     -0.32899     11.35946         0.001423     -0.000668     -0.000039
     -0.64947      5.03234      6.36374         0.001663     -0.001669     -0.000249
     -0.60459      1.97670      6.46408         0.004135     -0.002581      0.001932
     -0.56140      1.98293      3.34980         0.004397     -0.000594     -0.002287
      0.73276     -1.93700      8.23195         0.000138     -0.001442      0.000594
      0.76422     -1.94165     11.44925         0.001109     -0.001262      0.000225
      0.92268     -4.98924      8.31551         0.001367     -0.000880      0.001445
      2.12710      0.27167      3.36412         0.001310      0.001017     -0.001234
      4.97211      1.88340      6.45336         0.001522     -0.000906      0.000041
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27240137 eV

  ML energy  without entropy=     -320.27240137  ML energy(sigma->0) =     -320.27240137

      MLFF:  cpu time      0.0134: real time      0.0179
     LOOP+:  cpu time      0.0134: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.02884752 E(eV): -.32027240E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1150  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98340   -14.84883   -12.29286     0.37242    -0.44635     0.34422
  in kB     -27.84555   -29.56889   -24.47913     0.74161    -0.88883     0.68546
  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.   -27.845     -29.569     -24.479       0.742      -0.889       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)
 -----------------------------------------------------------------------------------
      2.15123      0.27686      6.57050         0.002086     -0.000797      0.001987
     -4.29594      2.31269      9.14690         0.000737     -0.007108     -0.009672
      1.12737     -1.78695      4.83434        -0.025234      0.016326     -0.001606
      0.12036     -1.53330      5.19094        -0.005555      0.008686     -0.001503
      1.08897     -2.19141      3.81788        -0.006686      0.003679     -0.000302
      1.60977     -2.49897      5.51262        -0.009952      0.002281      0.000331
     -5.04848     -1.76055      9.70745        -0.001674      0.000176      0.000526
     -4.19116     -3.36910      7.79449         0.000492      0.000600      0.000944
     -3.33188     -0.84927      7.89218        -0.000268      0.000762      0.002647
     -1.68354      0.08451      9.79130         0.001589      0.001745      0.000633
     -1.71641      1.33430      2.42679         0.000364      0.000242      0.001095
     -1.66127      1.09147      7.34207         0.000390     -0.001317     -0.001149
     -1.05877      1.90490      4.89225         0.007416     -0.005171     -0.000168
     -0.79454      3.53124      6.95722         0.000303     -0.001201     -0.001524
     -0.74203     -1.38004      7.76268        -0.000420     -0.000777      0.002358
     -0.51679     -1.05974     11.93880         0.000779     -0.000515     -0.000174
     -4.60946      1.48858      9.87881         0.009521     -0.001967     -0.000487
      0.78522     -3.48974      7.71586        -0.001410     -0.000983      0.000236
      0.87259      5.53084      6.61716         0.001540     -0.001634     -0.002562
      0.79051      1.11258      3.12380         0.002543      0.001437     -0.008005
      0.85660     -1.86198      9.84233         0.001793     -0.001081      0.000218
      0.90705      1.47178      6.62927         0.002320      0.000401      0.006860
      1.54654     -4.91653      9.80720         0.001899      0.000512      0.000447
      1.91724     -1.09233      7.57286         0.000069     -0.002026     -0.001185
      1.95333     -0.55011      4.84855        -0.006009      0.003391     -0.000080
     -2.11592      1.02065     12.22296        -0.000227     -0.001299      0.000889
     -5.83282     -1.31960      7.21964         0.000540     -0.000293     -0.000014
     -1.68976      6.00815      7.15236         0.002471     -0.001659      0.002149
      3.40611      1.22299      3.50965         0.001431     -0.001457      0.003411
      3.73184      0.89892      6.57086         0.001995     -0.002286     -0.000984
      4.57398      3.38539      6.99594        -0.000064     -0.000728      0.000212
     -4.59657     -1.82814      8.14693        -0.000272      0.000542      0.001867
     -1.84796     -0.27008      8.20367         0.000421      0.000504      0.002182
     -1.84886     -0.32900     11.35945         0.001422     -0.000664     -0.000040
     -0.64945      5.03233      6.36373         0.001661     -0.001669     -0.000249
     -0.60455      1.97668      6.46410         0.004132     -0.002583      0.001940
     -0.56136      1.98292      3.34978         0.004397     -0.000600     -0.002285
      0.73276     -1.93702      8.23196         0.000139     -0.001441      0.000591
      0.76423     -1.94167     11.44925         0.001109     -0.001264      0.000222
      0.92269     -4.98925      8.31552         0.001373     -0.000878      0.001444
      2.12711      0.27168      3.36411         0.001314      0.001022     -0.001243
      4.97212      1.88339      6.45336         0.001522     -0.000909      0.000044
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27245613 eV

  ML energy  without entropy=     -320.27245613  ML energy(sigma->0) =     -320.27245613

      MLFF:  cpu time      0.0136: real time      0.0219
     LOOP+:  cpu time      0.0136: real time      0.0219

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.03048366 E(eV): -.32027246E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1151  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98274   -14.84825   -12.29182     0.37149    -0.44602     0.34375
  in kB     -27.84422   -29.56775   -24.47704     0.73976    -0.88817     0.68452
  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.   -27.844     -29.568     -24.477       0.740      -0.888       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)
 -----------------------------------------------------------------------------------
      2.15125      0.27685      6.57052         0.002086     -0.000797      0.001989
     -4.29592      2.31253      9.14669         0.000746     -0.007112     -0.009663
      1.12682     -1.78659      4.83431        -0.025220      0.016337     -0.001607
      0.11987     -1.53255      5.19081        -0.005549      0.008689     -0.001506
      1.08839     -2.19109      3.81785        -0.006680      0.003680     -0.000302
      1.60891     -2.49877      5.51265        -0.009951      0.002287      0.000333
     -5.04850     -1.76055      9.70746        -0.001674      0.000172      0.000526
     -4.19116     -3.36909      7.79450         0.000488      0.000596      0.000942
     -3.33189     -0.84926      7.89222        -0.000269      0.000757      0.002646
     -1.68351      0.08454      9.79131         0.001582      0.001749      0.000633
     -1.71641      1.33431      2.42681         0.000361      0.000238      0.001099
     -1.66126      1.09145      7.34205         0.000382     -0.001316     -0.001151
     -1.05865      1.90481      4.89224         0.007423     -0.005176     -0.000166
     -0.79454      3.53122      6.95719         0.000306     -0.001201     -0.001523
     -0.74203     -1.38006      7.76271        -0.000419     -0.000773      0.002361
     -0.51678     -1.05975     11.93880         0.000777     -0.000518     -0.000179
     -4.60931      1.48855      9.87881         0.009493     -0.001963     -0.000487
      0.78519     -3.48976      7.71586        -0.001408     -0.000982      0.000235
      0.87262      5.53082      6.61712         0.001537     -0.001628     -0.002560
      0.79055      1.11260      3.12367         0.002543      0.001436     -0.008007
      0.85663     -1.86199      9.84233         0.001797     -0.001082      0.000217
      0.90708      1.47179      6.62938         0.002315      0.000394      0.006872
      1.54657     -4.91652      9.80720         0.001898      0.000508      0.000448
      1.91724     -1.09236      7.57284         0.000071     -0.002029     -0.001188
      1.95323     -0.55005      4.84855        -0.006000      0.003398     -0.000082
     -2.11592      1.02063     12.22298        -0.000220     -0.001297      0.000891
     -5.83281     -1.31961      7.21964         0.000538     -0.000294     -0.000012
     -1.68972      6.00813      7.15239         0.002468     -0.001659      0.002146
      3.40614      1.22296      3.50971         0.001434     -0.001454      0.003399
      3.73187      0.89888      6.57085         0.001993     -0.002284     -0.000981
      4.57398      3.38537      6.99595        -0.000064     -0.000729      0.000211
     -4.59658     -1.82814      8.14695        -0.000275      0.000536      0.001866
     -1.84795     -0.27007      8.20369         0.000415      0.000506      0.002182
     -1.84885     -0.32900     11.35945         0.001420     -0.000660     -0.000041
     -0.64944      5.03231      6.36373         0.001660     -0.001669     -0.000249
     -0.60451      1.97665      6.46411         0.004129     -0.002585      0.001947
     -0.56132      1.98292      3.34975         0.004397     -0.000607     -0.002284
      0.73276     -1.93703      8.23196         0.000141     -0.001440      0.000589
      0.76424     -1.94168     11.44925         0.001109     -0.001266      0.000219
      0.92270     -4.98926      8.31554         0.001379     -0.000877      0.001442
      2.12713      0.27169      3.36410         0.001319      0.001026     -0.001252
      4.97214      1.88338      6.45336         0.001521     -0.000911      0.000047
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27251087 eV

  ML energy  without entropy=     -320.27251087  ML energy(sigma->0) =     -320.27251087

      MLFF:  cpu time      0.0141: real time      0.0218
     LOOP+:  cpu time      0.0141: real time      0.0218

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.03211979 E(eV): -.32027251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1152  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98206   -14.84768   -12.29077     0.37057    -0.44569     0.34328
  in kB     -27.84289   -29.56660   -24.47496     0.73792    -0.88752     0.68357
  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.   -27.843     -29.567     -24.475       0.738      -0.888       0.684
  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)
 -----------------------------------------------------------------------------------
      2.15127      0.27684      6.57054         0.002085     -0.000797      0.001990
     -4.29591      2.31238      9.14648         0.000755     -0.007116     -0.009654
      1.12627     -1.78624      4.83427        -0.025206      0.016349     -0.001608
      0.11939     -1.53180      5.19069        -0.005544      0.008693     -0.001509
      1.08781     -2.19077      3.81783        -0.006673      0.003681     -0.000301
      1.60804     -2.49858      5.51268        -0.009949      0.002293      0.000334
     -5.04853     -1.76055      9.70746        -0.001673      0.000168      0.000526
     -4.19115     -3.36908      7.79452         0.000483      0.000593      0.000941
     -3.33189     -0.84924      7.89226        -0.000270      0.000751      0.002646
     -1.68349      0.08457      9.79132         0.001576      0.001753      0.000632
     -1.71640      1.33431      2.42683         0.000358      0.000235      0.001103
     -1.66125      1.09143      7.34203         0.000374     -0.001315     -0.001152
     -1.05853      1.90473      4.89224         0.007430     -0.005181     -0.000163
     -0.79453      3.53121      6.95717         0.000308     -0.001201     -0.001522
     -0.74204     -1.38007      7.76275        -0.000418     -0.000769      0.002364
     -0.51677     -1.05976     11.93880         0.000775     -0.000520     -0.000183
     -4.60915      1.48851      9.87880         0.009465     -0.001959     -0.000487
      0.78517     -3.48978      7.71587        -0.001406     -0.000981      0.000234
      0.87264      5.53079      6.61708         0.001534     -0.001623     -0.002558
      0.79059      1.11263      3.12354         0.002543      0.001434     -0.008009
      0.85666     -1.86201      9.84234         0.001801     -0.001083      0.000215
      0.90712      1.47180      6.62949         0.002310      0.000388      0.006885
      1.54660     -4.91651      9.80721         0.001897      0.000504      0.000450
      1.91724     -1.09239      7.57282         0.000073     -0.002032     -0.001192
      1.95313     -0.55000      4.84855        -0.005991      0.003404     -0.000085
     -2.11593      1.02061     12.22299        -0.000212     -0.001294      0.000892
     -5.83280     -1.31961      7.21964         0.000536     -0.000295     -0.000011
     -1.68968      6.00810      7.15243         0.002464     -0.001659      0.002144
      3.40616      1.22294      3.50976         0.001436     -0.001451      0.003387
      3.73190      0.89884      6.57083         0.001991     -0.002282     -0.000977
      4.57398      3.38536      6.99595        -0.000064     -0.000729      0.000210
     -4.59658     -1.82813      8.14697        -0.000278      0.000529      0.001865
     -1.84795     -0.27007      8.20371         0.000409      0.000508      0.002182
     -1.84883     -0.32901     11.35945         0.001419     -0.000656     -0.000042
     -0.64942      5.03230      6.36373         0.001659     -0.001669     -0.000249
     -0.60447      1.97663      6.46413         0.004127     -0.002587      0.001955
     -0.56128      1.98291      3.34973         0.004397     -0.000613     -0.002283
      0.73276     -1.93704      8.23197         0.000143     -0.001439      0.000587
      0.76425     -1.94169     11.44925         0.001108     -0.001268      0.000215
      0.92272     -4.98926      8.31555         0.001385     -0.000876      0.001441
      2.12714      0.27170      3.36409         0.001324      0.001031     -0.001261
      4.97215      1.88338      6.45336         0.001520     -0.000914      0.000050
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27256559 eV

  ML energy  without entropy=     -320.27256559  ML energy(sigma->0) =     -320.27256559

      MLFF:  cpu time      0.0135: real time      0.0223
     LOOP+:  cpu time      0.0135: real time      0.0223

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.03375590 E(eV): -.32027257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1153  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98139   -14.84710   -12.28972     0.36965    -0.44536     0.34280
  in kB     -27.84154   -29.56545   -24.47286     0.73609    -0.88687     0.68263
  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.   -27.841     -29.565     -24.473       0.736      -0.887       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)
 -----------------------------------------------------------------------------------
      2.15129      0.27683      6.57056         0.002084     -0.000797      0.001992
     -4.29589      2.31222      9.14627         0.000763     -0.007121     -0.009645
      1.12572     -1.78589      4.83424        -0.025192      0.016360     -0.001609
      0.11890     -1.53104      5.19056        -0.005538      0.008696     -0.001512
      1.08722     -2.19045      3.81780        -0.006668      0.003682     -0.000301
      1.60718     -2.49838      5.51271        -0.009947      0.002298      0.000336
     -5.04856     -1.76054      9.70747        -0.001673      0.000164      0.000526
     -4.19114     -3.36907      7.79453         0.000479      0.000589      0.000939
     -3.33190     -0.84923      7.89231        -0.000270      0.000746      0.002645
     -1.68346      0.08460      9.79133         0.001569      0.001758      0.000632
     -1.71639      1.33431      2.42684         0.000355      0.000231      0.001107
     -1.66125      1.09140      7.34201         0.000366     -0.001314     -0.001154
     -1.05841      1.90465      4.89224         0.007436     -0.005186     -0.000161
     -0.79453      3.53119      6.95714         0.000310     -0.001201     -0.001521
     -0.74205     -1.38008      7.76279        -0.000417     -0.000766      0.002367
     -0.51675     -1.05977     11.93880         0.000773     -0.000523     -0.000188
     -4.60899      1.48848      9.87879         0.009437     -0.001955     -0.000486
      0.78515     -3.48979      7.71587        -0.001404     -0.000981      0.000234
      0.87267      5.53076      6.61704         0.001531     -0.001617     -0.002557
      0.79063      1.11265      3.12341         0.002544      0.001433     -0.008011
      0.85669     -1.86203      9.84234         0.001805     -0.001084      0.000214
      0.90716      1.47180      6.62961         0.002305      0.000381      0.006897
      1.54663     -4.91650      9.80722         0.001896      0.000499      0.000451
      1.91724     -1.09243      7.57281         0.000075     -0.002035     -0.001195
      1.95303     -0.54994      4.84855        -0.005982      0.003411     -0.000088
     -2.11593      1.02059     12.22301        -0.000205     -0.001292      0.000894
     -5.83280     -1.31962      7.21964         0.000534     -0.000296     -0.000010
     -1.68964      6.00807      7.15246         0.002461     -0.001659      0.002141
      3.40618      1.22291      3.50982         0.001438     -0.001448      0.003375
      3.73194      0.89881      6.57081         0.001989     -0.002280     -0.000974
      4.57398      3.38535      6.99595        -0.000064     -0.000730      0.000209
     -4.59658     -1.82813      8.14699        -0.000282      0.000523      0.001864
     -1.84795     -0.27006      8.20373         0.000403      0.000510      0.002182
     -1.84882     -0.32902     11.35945         0.001418     -0.000653     -0.000043
     -0.64941      5.03228      6.36373         0.001657     -0.001669     -0.000249
     -0.60444      1.97661      6.46415         0.004124     -0.002589      0.001962
     -0.56124      1.98291      3.34971         0.004397     -0.000619     -0.002281
      0.73276     -1.93706      8.23197         0.000144     -0.001438      0.000584
      0.76426     -1.94170     11.44925         0.001108     -0.001270      0.000212
      0.92273     -4.98927      8.31556         0.001391     -0.000874      0.001439
      2.12715      0.27171      3.36408         0.001329      0.001035     -0.001270
      4.97216      1.88337      6.45336         0.001520     -0.000917      0.000054
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27262030 eV

  ML energy  without entropy=     -320.27262030  ML energy(sigma->0) =     -320.27262030

      MLFF:  cpu time      0.0119: real time      0.0176
     LOOP+:  cpu time      0.0119: real time      0.0176

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.03539198 E(eV): -.32027262E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1154  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98071   -14.84651   -12.28866     0.36873    -0.44504     0.34232
  in kB     -27.84018   -29.56429   -24.47077     0.73427    -0.88621     0.68168
  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.   -27.840     -29.564     -24.471       0.734      -0.886       0.682
  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)
 -----------------------------------------------------------------------------------
      2.15131      0.27683      6.57058         0.002083     -0.000797      0.001993
     -4.29588      2.31207      9.14606         0.000771     -0.007127     -0.009637
      1.12517     -1.78553      4.83420        -0.025178      0.016372     -0.001611
      0.11842     -1.53029      5.19043        -0.005534      0.008699     -0.001515
      1.08664     -2.19013      3.81777        -0.006662      0.003683     -0.000300
      1.60631     -2.49818      5.51274        -0.009945      0.002303      0.000338
     -5.04859     -1.76054      9.70748        -0.001673      0.000160      0.000526
     -4.19113     -3.36906      7.79455         0.000474      0.000585      0.000937
     -3.33190     -0.84922      7.89235        -0.000271      0.000741      0.002645
     -1.68343      0.08463      9.79134         0.001563      0.001762      0.000632
     -1.71639      1.33432      2.42686         0.000353      0.000227      0.001111
     -1.66124      1.09138      7.34199         0.000358     -0.001314     -0.001155
     -1.05829      1.90456      4.89224         0.007443     -0.005191     -0.000159
     -0.79452      3.53117      6.95712         0.000313     -0.001201     -0.001520
     -0.74205     -1.38010      7.76283        -0.000415     -0.000762      0.002370
     -0.51674     -1.05978     11.93879         0.000772     -0.000525     -0.000193
     -4.60884      1.48845      9.87878         0.009409     -0.001952     -0.000485
      0.78512     -3.48981      7.71587        -0.001402     -0.000980      0.000233
      0.87270      5.53074      6.61700         0.001528     -0.001612     -0.002555
      0.79067      1.11267      3.12328         0.002544      0.001432     -0.008013
      0.85672     -1.86205      9.84235         0.001809     -0.001085      0.000212
      0.90720      1.47181      6.62972         0.002300      0.000375      0.006909
      1.54666     -4.91649      9.80722         0.001895      0.000495      0.000452
      1.91724     -1.09246      7.57279         0.000077     -0.002037     -0.001198
      1.95293     -0.54989      4.84855        -0.005972      0.003417     -0.000090
     -2.11594      1.02057     12.22302        -0.000198     -0.001290      0.000896
     -5.83279     -1.31962      7.21964         0.000532     -0.000297     -0.000008
     -1.68960      6.00805      7.15250         0.002457     -0.001660      0.002139
      3.40621      1.22289      3.50988         0.001441     -0.001445      0.003363
      3.73197      0.89877      6.57080         0.001987     -0.002278     -0.000972
      4.57398      3.38534      6.99596        -0.000064     -0.000731      0.000208
     -4.59658     -1.82812      8.14700        -0.000285      0.000517      0.001863
     -1.84794     -0.27006      8.20375         0.000397      0.000511      0.002182
     -1.84881     -0.32902     11.35945         0.001416     -0.000649     -0.000044
     -0.64939      5.03227      6.36373         0.001656     -0.001669     -0.000250
     -0.60440      1.97658      6.46417         0.004121     -0.002591      0.001969
     -0.56120      1.98290      3.34969         0.004396     -0.000626     -0.002280
      0.73276     -1.93707      8.23198         0.000146     -0.001437      0.000582
      0.76427     -1.94171     11.44926         0.001108     -0.001272      0.000209
      0.92274     -4.98928      8.31558         0.001397     -0.000873      0.001438
      2.12716      0.27172      3.36407         0.001333      0.001039     -0.001279
      4.97218      1.88336      6.45336         0.001519     -0.000919      0.000057
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27267499 eV

  ML energy  without entropy=     -320.27267499  ML energy(sigma->0) =     -320.27267499

      MLFF:  cpu time      0.0107: real time      0.0344
     LOOP+:  cpu time      0.0107: real time      0.0344

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.03702804 E(eV): -.32027267E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1155  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.98002   -14.84593   -12.28761     0.36782    -0.44471     0.34184
  in kB     -27.83882   -29.56313   -24.46867     0.73245    -0.88556     0.68072
  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.   -27.839     -29.563     -24.469       0.732      -0.886       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)
 -----------------------------------------------------------------------------------
      2.15133      0.27682      6.57060         0.002082     -0.000796      0.001994
     -4.29586      2.31191      9.14585         0.000779     -0.007132     -0.009629
      1.12462     -1.78518      4.83417        -0.025163      0.016383     -0.001612
      0.11794     -1.52953      5.19030        -0.005530      0.008703     -0.001518
      1.08606     -2.18981      3.81775        -0.006656      0.003684     -0.000300
      1.60545     -2.49799      5.51277        -0.009943      0.002309      0.000340
     -5.04861     -1.76054      9.70749        -0.001672      0.000157      0.000526
     -4.19112     -3.36905      7.79457         0.000470      0.000582      0.000935
     -3.33191     -0.84921      7.89239        -0.000272      0.000736      0.002644
     -1.68341      0.08466      9.79135         0.001557      0.001766      0.000631
     -1.71638      1.33432      2.42688         0.000350      0.000224      0.001115
     -1.66123      1.09136      7.34198         0.000350     -0.001313     -0.001157
     -1.05817      1.90448      4.89223         0.007450     -0.005196     -0.000157
     -0.79452      3.53115      6.95709         0.000315     -0.001201     -0.001519
     -0.74206     -1.38011      7.76287        -0.000414     -0.000758      0.002374
     -0.51673     -1.05978     11.93879         0.000770     -0.000528     -0.000198
     -4.60868      1.48842      9.87877         0.009382     -0.001949     -0.000484
      0.78510     -3.48982      7.71588        -0.001400     -0.000979      0.000233
      0.87272      5.53071      6.61695         0.001525     -0.001606     -0.002553
      0.79072      1.11270      3.12315         0.002544      0.001430     -0.008015
      0.85675     -1.86206      9.84235         0.001812     -0.001086      0.000211
      0.90724      1.47182      6.62983         0.002295      0.000368      0.006921
      1.54669     -4.91649      9.80723         0.001894      0.000491      0.000453
      1.91724     -1.09249      7.57277         0.000079     -0.002040     -0.001201
      1.95284     -0.54983      4.84855        -0.005963      0.003423     -0.000093
     -2.11594      1.02054     12.22304        -0.000191     -0.001288      0.000897
     -5.83278     -1.31963      7.21964         0.000530     -0.000298     -0.000007
     -1.68955      6.00802      7.15253         0.002454     -0.001660      0.002137
      3.40623      1.22287      3.50993         0.001443     -0.001442      0.003352
      3.73200      0.89873      6.57078         0.001985     -0.002276     -0.000969
      4.57398      3.38533      6.99596        -0.000063     -0.000731      0.000207
     -4.59659     -1.82812      8.14702        -0.000288      0.000510      0.001862
     -1.84794     -0.27005      8.20377         0.000391      0.000513      0.002182
     -1.84879     -0.32903     11.35945         0.001415     -0.000645     -0.000044
     -0.64937      5.03225      6.36372         0.001655     -0.001669     -0.000250
     -0.60436      1.97656      6.46418         0.004118     -0.002593      0.001976
     -0.56116      1.98289      3.34967         0.004396     -0.000632     -0.002279
      0.73277     -1.93709      8.23198         0.000147     -0.001436      0.000580
      0.76428     -1.94172     11.44926         0.001108     -0.001274      0.000205
      0.92275     -4.98929      8.31559         0.001403     -0.000871      0.001437
      2.12718      0.27173      3.36405         0.001338      0.001043     -0.001288
      4.97219      1.88335      6.45336         0.001518     -0.000921      0.000060
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27272966 eV

  ML energy  without entropy=     -320.27272966  ML energy(sigma->0) =     -320.27272966

      MLFF:  cpu time      0.0100: real time      0.0297
     LOOP+:  cpu time      0.0100: real time      0.0297

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.03866407 E(eV): -.32027273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1156  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97933   -14.84534   -12.28656     0.36692    -0.44438     0.34136
  in kB     -27.83745   -29.56196   -24.46657     0.73065    -0.88491     0.67976
  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.   -27.837     -29.562     -24.467       0.731      -0.885       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)
 -----------------------------------------------------------------------------------
      2.15135      0.27681      6.57062         0.002082     -0.000796      0.001996
     -4.29584      2.31176      9.14564         0.000787     -0.007138     -0.009621
      1.12408     -1.78482      4.83413        -0.025148      0.016394     -0.001613
      0.11745     -1.52878      5.19017        -0.005526      0.008707     -0.001520
      1.08548     -2.18949      3.81772        -0.006650      0.003685     -0.000300
      1.60458     -2.49779      5.51279        -0.009941      0.002314      0.000342
     -5.04864     -1.76054      9.70750        -0.001672      0.000153      0.000525
     -4.19111     -3.36904      7.79458         0.000465      0.000578      0.000934
     -3.33191     -0.84919      7.89244        -0.000272      0.000730      0.002644
     -1.68338      0.08468      9.79136         0.001551      0.001770      0.000631
     -1.71638      1.33433      2.42690         0.000347      0.000220      0.001119
     -1.66123      1.09134      7.34196         0.000342     -0.001312     -0.001158
     -1.05804      1.90439      4.89223         0.007457     -0.005201     -0.000154
     -0.79451      3.53113      6.95707         0.000317     -0.001201     -0.001518
     -0.74207     -1.38012      7.76290        -0.000413     -0.000755      0.002377
     -0.51672     -1.05979     11.93879         0.000768     -0.000530     -0.000202
     -4.60852      1.48839      9.87877         0.009354     -0.001945     -0.000483
      0.78508     -3.48984      7.71588        -0.001398     -0.000979      0.000232
      0.87275      5.53068      6.61691         0.001522     -0.001601     -0.002551
      0.79076      1.11272      3.12302         0.002545      0.001429     -0.008017
      0.85678     -1.86208      9.84235         0.001816     -0.001086      0.000210
      0.90728      1.47182      6.62994         0.002290      0.000362      0.006932
      1.54672     -4.91648      9.80724         0.001893      0.000488      0.000455
      1.91724     -1.09252      7.57275         0.000081     -0.002043     -0.001204
      1.95274     -0.54978      4.84855        -0.005954      0.003430     -0.000095
     -2.11594      1.02052     12.22305        -0.000184     -0.001286      0.000898
     -5.83277     -1.31963      7.21964         0.000528     -0.000299     -0.000006
     -1.68951      6.00799      7.15257         0.002450     -0.001661      0.002134
      3.40625      1.22284      3.50999         0.001445     -0.001439      0.003340
      3.73204      0.89869      6.57077         0.001983     -0.002274     -0.000966
      4.57398      3.38531      6.99596        -0.000063     -0.000732      0.000206
     -4.59659     -1.82811      8.14704        -0.000291      0.000504      0.001861
     -1.84793     -0.27005      8.20379         0.000386      0.000515      0.002182
     -1.84878     -0.32904     11.35945         0.001414     -0.000642     -0.000045
     -0.64936      5.03223      6.36372         0.001654     -0.001669     -0.000250
     -0.60432      1.97653      6.46420         0.004116     -0.002595      0.001983
     -0.56112      1.98289      3.34965         0.004396     -0.000638     -0.002277
      0.73277     -1.93710      8.23199         0.000149     -0.001434      0.000578
      0.76429     -1.94174     11.44926         0.001108     -0.001276      0.000202
      0.92277     -4.98930      8.31561         0.001409     -0.000870      0.001435
      2.12719      0.27174      3.36404         0.001342      0.001047     -0.001297
      4.97221      1.88334      6.45336         0.001518     -0.000924      0.000063
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27278433 eV

  ML energy  without entropy=     -320.27278433  ML energy(sigma->0) =     -320.27278433

      MLFF:  cpu time      0.0101: real time      0.0378
     LOOP+:  cpu time      0.0101: real time      0.0378

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.04030009 E(eV): -.32027278E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1157  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97864   -14.84476   -12.28550     0.36601    -0.44406     0.34088
  in kB     -27.83607   -29.56079   -24.46447     0.72885    -0.88426     0.67880
  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.   -27.836     -29.561     -24.464       0.729      -0.884       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)
 -----------------------------------------------------------------------------------
      2.15137      0.27680      6.57064         0.002081     -0.000796      0.001997
     -4.29583      2.31161      9.14543         0.000794     -0.007145     -0.009613
      1.12353     -1.78447      4.83410        -0.025134      0.016406     -0.001614
      0.11697     -1.52802      5.19003        -0.005522      0.008710     -0.001522
      1.08489     -2.18917      3.81769        -0.006645      0.003686     -0.000299
      1.60372     -2.49759      5.51282        -0.009940      0.002320      0.000343
     -5.04867     -1.76053      9.70751        -0.001672      0.000150      0.000525
     -4.19111     -3.36903      7.79460         0.000461      0.000574      0.000932
     -3.33191     -0.84918      7.89248        -0.000273      0.000725      0.002643
     -1.68336      0.08471      9.79137         0.001544      0.001774      0.000631
     -1.71637      1.33433      2.42691         0.000345      0.000217      0.001123
     -1.66122      1.09132      7.34194         0.000335     -0.001311     -0.001160
     -1.05792      1.90431      4.89223         0.007463     -0.005206     -0.000152
     -0.79451      3.53111      6.95704         0.000320     -0.001201     -0.001517
     -0.74208     -1.38013      7.76294        -0.000412     -0.000751      0.002380
     -0.51670     -1.05980     11.93879         0.000766     -0.000533     -0.000207
     -4.60837      1.48835      9.87876         0.009328     -0.001943     -0.000481
      0.78505     -3.48986      7.71589        -0.001396     -0.000978      0.000231
      0.87277      5.53066      6.61687         0.001519     -0.001595     -0.002549
      0.79080      1.11274      3.12289         0.002545      0.001428     -0.008019
      0.85681     -1.86210      9.84236         0.001820     -0.001087      0.000208
      0.90731      1.47183      6.63005         0.002285      0.000355      0.006944
      1.54675     -4.91647      9.80725         0.001892      0.000484      0.000456
      1.91725     -1.09256      7.57273         0.000082     -0.002046     -0.001208
      1.95264     -0.54972      4.84854        -0.005945      0.003436     -0.000098
     -2.11595      1.02050     12.22306        -0.000177     -0.001284      0.000900
     -5.83276     -1.31964      7.21964         0.000527     -0.000300     -0.000004
     -1.68947      6.00796      7.15260         0.002447     -0.001662      0.002132
      3.40628      1.22282      3.51004         0.001448     -0.001436      0.003329
      3.73207      0.89866      6.57075         0.001981     -0.002272     -0.000963
      4.57398      3.38530      6.99597        -0.000063     -0.000732      0.000205
     -4.59659     -1.82811      8.14706        -0.000294      0.000498      0.001860
     -1.84793     -0.27004      8.20381         0.000380      0.000516      0.002182
     -1.84877     -0.32904     11.35945         0.001413     -0.000638     -0.000046
     -0.64934      5.03222      6.36372         0.001653     -0.001669     -0.000250
     -0.60428      1.97651      6.46422         0.004113     -0.002597      0.001990
     -0.56108      1.98288      3.34963         0.004396     -0.000645     -0.002276
      0.73277     -1.93711      8.23200         0.000151     -0.001433      0.000575
      0.76430     -1.94175     11.44926         0.001108     -0.001277      0.000199
      0.92278     -4.98930      8.31562         0.001415     -0.000868      0.001434
      2.12720      0.27175      3.36403         0.001347      0.001052     -0.001305
      4.97222      1.88333      6.45336         0.001517     -0.000926      0.000066
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27283898 eV

  ML energy  without entropy=     -320.27283898  ML energy(sigma->0) =     -320.27283898

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.04193609 E(eV): -.32027284E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1158  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97795   -14.84417   -12.28445     0.36512    -0.44373     0.34039
  in kB     -27.83469   -29.55961   -24.46237     0.72707    -0.88361     0.67784
  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.   -27.835     -29.560     -24.462       0.727      -0.884       0.678
  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)
 -----------------------------------------------------------------------------------
      2.15139      0.27680      6.57065         0.002080     -0.000795      0.001998
     -4.29581      2.31145      9.14522         0.000801     -0.007151     -0.009606
      1.12298     -1.78411      4.83406        -0.025120      0.016417     -0.001614
      0.11649     -1.52727      5.18990        -0.005517      0.008714     -0.001525
      1.08431     -2.18885      3.81767        -0.006639      0.003687     -0.000299
      1.60285     -2.49739      5.51285        -0.009938      0.002325      0.000345
     -5.04869     -1.76053      9.70752        -0.001671      0.000147      0.000525
     -4.19110     -3.36902      7.79461         0.000456      0.000571      0.000931
     -3.33192     -0.84917      7.89252        -0.000274      0.000720      0.002643
     -1.68333      0.08474      9.79138         0.001538      0.001778      0.000630
     -1.71636      1.33433      2.42693         0.000342      0.000213      0.001126
     -1.66121      1.09130      7.34192         0.000327     -0.001311     -0.001161
     -1.05780      1.90423      4.89223         0.007470     -0.005211     -0.000150
     -0.79450      3.53109      6.95702         0.000322     -0.001201     -0.001516
     -0.74208     -1.38015      7.76298        -0.000411     -0.000748      0.002383
     -0.51669     -1.05981     11.93878         0.000764     -0.000535     -0.000211
     -4.60821      1.48832      9.87875         0.009301     -0.001940     -0.000479
      0.78503     -3.48987      7.71589        -0.001394     -0.000977      0.000231
      0.87280      5.53063      6.61683         0.001516     -0.001590     -0.002547
      0.79084      1.11277      3.12276         0.002545      0.001426     -0.008021
      0.85684     -1.86212      9.84236         0.001824     -0.001088      0.000207
      0.90735      1.47184      6.63016         0.002281      0.000349      0.006956
      1.54678     -4.91646      9.80725         0.001891      0.000480      0.000457
      1.91725     -1.09259      7.57271         0.000084     -0.002048     -0.001211
      1.95254     -0.54967      4.84854        -0.005936      0.003442     -0.000100
     -2.11595      1.02048     12.22308        -0.000170     -0.001282      0.000901
     -5.83275     -1.31964      7.21964         0.000525     -0.000300     -0.000003
     -1.68943      6.00794      7.15264         0.002444     -0.001664      0.002129
      3.40630      1.22279      3.51010         0.001450     -0.001434      0.003317
      3.73210      0.89862      6.57073         0.001979     -0.002270     -0.000960
      4.57398      3.38529      6.99597        -0.000063     -0.000733      0.000204
     -4.59659     -1.82810      8.14707        -0.000298      0.000492      0.001859
     -1.84793     -0.27004      8.20383         0.000374      0.000518      0.002182
     -1.84875     -0.32905     11.35945         0.001411     -0.000634     -0.000047
     -0.64933      5.03220      6.36372         0.001651     -0.001669     -0.000250
     -0.60424      1.97649      6.46424         0.004110     -0.002600      0.001997
     -0.56104      1.98288      3.34961         0.004396     -0.000651     -0.002275
      0.73277     -1.93713      8.23200         0.000152     -0.001432      0.000573
      0.76431     -1.94176     11.44926         0.001108     -0.001279      0.000196
      0.92279     -4.98931      8.31563         0.001421     -0.000867      0.001433
      2.12721      0.27176      3.36402         0.001352      0.001056     -0.001314
      4.97224      1.88333      6.45336         0.001517     -0.000928      0.000069
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27289361 eV

  ML energy  without entropy=     -320.27289361  ML energy(sigma->0) =     -320.27289361

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.04357208 E(eV): -.32027289E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1159  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97725   -14.84357   -12.28339     0.36422    -0.44341     0.33991
  in kB     -27.83329   -29.55843   -24.46026     0.72529    -0.88297     0.67687
  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.   -27.833     -29.558     -24.460       0.725      -0.883       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)
 -----------------------------------------------------------------------------------
      2.15141      0.27679      6.57067         0.002080     -0.000795      0.002000
     -4.29580      2.31130      9.14501         0.000808     -0.007158     -0.009598
      1.12243     -1.78376      4.83403        -0.025108      0.016428     -0.001615
      0.11601     -1.52651      5.18977        -0.005512      0.008718     -0.001527
      1.08373     -2.18853      3.81764        -0.006634      0.003688     -0.000299
      1.60198     -2.49719      5.51288        -0.009937      0.002331      0.000346
     -5.04872     -1.76053      9.70752        -0.001671      0.000143      0.000525
     -4.19109     -3.36901      7.79463         0.000452      0.000567      0.000929
     -3.33192     -0.84916      7.89257        -0.000274      0.000715      0.002642
     -1.68330      0.08477      9.79139         0.001532      0.001783      0.000630
     -1.71636      1.33434      2.42695         0.000340      0.000210      0.001130
     -1.66121      1.09127      7.34190         0.000320     -0.001310     -0.001163
     -1.05768      1.90414      4.89222         0.007476     -0.005217     -0.000148
     -0.79450      3.53107      6.95699         0.000324     -0.001201     -0.001515
     -0.74209     -1.38016      7.76302        -0.000410     -0.000744      0.002386
     -0.51668     -1.05982     11.93878         0.000763     -0.000537     -0.000216
     -4.60806      1.48829      9.87874         0.009274     -0.001937     -0.000477
      0.78501     -3.48989      7.71589        -0.001392     -0.000976      0.000230
      0.87282      5.53060      6.61679         0.001513     -0.001585     -0.002545
      0.79088      1.11279      3.12263         0.002546      0.001425     -0.008023
      0.85687     -1.86213      9.84236         0.001828     -0.001088      0.000205
      0.90739      1.47184      6.63028         0.002276      0.000343      0.006967
      1.54682     -4.91645      9.80726         0.001889      0.000476      0.000458
      1.91725     -1.09262      7.57269         0.000086     -0.002051     -0.001214
      1.95245     -0.54961      4.84854        -0.005927      0.003448     -0.000103
     -2.11596      1.02046     12.22309        -0.000163     -0.001280      0.000903
     -5.83274     -1.31965      7.21964         0.000523     -0.000301     -0.000002
     -1.68939      6.00791      7.15267         0.002441     -0.001665      0.002127
      3.40632      1.22277      3.51015         0.001452     -0.001431      0.003306
      3.73213      0.89858      6.57072         0.001977     -0.002268     -0.000958
      4.57398      3.38528      6.99597        -0.000062     -0.000733      0.000203
     -4.59660     -1.82810      8.14709        -0.000301      0.000486      0.001858
     -1.84792     -0.27003      8.20385         0.000369      0.000520      0.002182
     -1.84874     -0.32905     11.35945         0.001410     -0.000631     -0.000048
     -0.64931      5.03219      6.36371         0.001650     -0.001669     -0.000250
     -0.60421      1.97646      6.46426         0.004107     -0.002602      0.002004
     -0.56100      1.98287      3.34959         0.004396     -0.000657     -0.002274
      0.73277     -1.93714      8.23201         0.000154     -0.001431      0.000571
      0.76432     -1.94177     11.44927         0.001108     -0.001281      0.000193
      0.92281     -4.98932      8.31565         0.001426     -0.000866      0.001431
      2.12722      0.27177      3.36401         0.001356      0.001060     -0.001322
      4.97225      1.88332      6.45337         0.001517     -0.000930      0.000072
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27294824 eV

  ML energy  without entropy=     -320.27294824  ML energy(sigma->0) =     -320.27294824

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.04520805 E(eV): -.32027295E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1160  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97655   -14.84298   -12.28233     0.36334    -0.44308     0.33942
  in kB     -27.83190   -29.55725   -24.45815     0.72352    -0.88232     0.67589
  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.   -27.832     -29.557     -24.458       0.723      -0.882       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)
 -----------------------------------------------------------------------------------
      2.15143      0.27678      6.57069         0.002080     -0.000794      0.002001
     -4.29578      2.31114      9.14480         0.000814     -0.007165     -0.009592
      1.12189     -1.78340      4.83399        -0.025095      0.016440     -0.001615
      0.11552     -1.52576      5.18964        -0.005507      0.008723     -0.001530
      1.08315     -2.18821      3.81762        -0.006629      0.003689     -0.000298
      1.60112     -2.49699      5.51291        -0.009935      0.002337      0.000348
     -5.04875     -1.76052      9.70753        -0.001670      0.000140      0.000525
     -4.19108     -3.36900      7.79464         0.000447      0.000564      0.000928
     -3.33193     -0.84914      7.89261        -0.000275      0.000710      0.002642
     -1.68328      0.08480      9.79140         0.001526      0.001787      0.000630
     -1.71635      1.33434      2.42697         0.000337      0.000207      0.001134
     -1.66120      1.09125      7.34188         0.000312     -0.001309     -0.001164
     -1.05756      1.90406      4.89222         0.007482     -0.005222     -0.000146
     -0.79449      3.53105      6.95697         0.000326     -0.001201     -0.001515
     -0.74210     -1.38017      7.76306        -0.000409     -0.000741      0.002390
     -0.51666     -1.05983     11.93878         0.000761     -0.000539     -0.000220
     -4.60791      1.48826      9.87873         0.009248     -0.001935     -0.000475
      0.78499     -3.48990      7.71590        -0.001391     -0.000976      0.000229
      0.87285      5.53058      6.61674         0.001510     -0.001579     -0.002544
      0.79092      1.11281      3.12249         0.002546      0.001424     -0.008024
      0.85690     -1.86215      9.84237         0.001832     -0.001089      0.000204
      0.90743      1.47185      6.63039         0.002271      0.000337      0.006978
      1.54685     -4.91644      9.80727         0.001888      0.000472      0.000459
      1.91725     -1.09266      7.57267         0.000088     -0.002053     -0.001217
      1.95235     -0.54955      4.84854        -0.005918      0.003455     -0.000105
     -2.11596      1.02044     12.22311        -0.000157     -0.001278      0.000904
     -5.83273     -1.31965      7.21964         0.000521     -0.000302     -0.000001
     -1.68935      6.00788      7.15271         0.002438     -0.001667      0.002124
      3.40635      1.22275      3.51021         0.001454     -0.001428      0.003295
      3.73217      0.89855      6.57070         0.001975     -0.002266     -0.000955
      4.57397      3.38527      6.99598        -0.000062     -0.000733      0.000202
     -4.59660     -1.82809      8.14711        -0.000304      0.000480      0.001857
     -1.84792     -0.27003      8.20387         0.000363      0.000522      0.002182
     -1.84873     -0.32906     11.35945         0.001409     -0.000627     -0.000049
     -0.64930      5.03217      6.36371         0.001649     -0.001669     -0.000251
     -0.60417      1.97644      6.46427         0.004105     -0.002604      0.002010
     -0.56095      1.98287      3.34956         0.004396     -0.000664     -0.002273
      0.73277     -1.93715      8.23201         0.000155     -0.001430      0.000569
      0.76433     -1.94178     11.44927         0.001108     -0.001282      0.000190
      0.92282     -4.98933      8.31566         0.001432     -0.000864      0.001430
      2.12724      0.27178      3.36400         0.001361      0.001065     -0.001331
      4.97226      1.88331      6.45337         0.001516     -0.000932      0.000075
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27300285 eV

  ML energy  without entropy=     -320.27300285  ML energy(sigma->0) =     -320.27300285

      MLFF:  cpu time      0.0100: real time      0.0154
     LOOP+:  cpu time      0.0100: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.04684401 E(eV): -.32027300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1161  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97584   -14.84238   -12.28127     0.36245    -0.44276     0.33893
  in kB     -27.83049   -29.55606   -24.45604     0.72176    -0.88167     0.67492
  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.   -27.830     -29.556     -24.456       0.722      -0.882       0.675
  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)
 -----------------------------------------------------------------------------------
      2.15146      0.27677      6.57071         0.002079     -0.000793      0.002002
     -4.29576      2.31099      9.14459         0.000821     -0.007173     -0.009585
      1.12134     -1.78305      4.83396        -0.025083      0.016451     -0.001615
      0.11504     -1.52500      5.18951        -0.005503      0.008727     -0.001532
      1.08257     -2.18789      3.81759        -0.006623      0.003690     -0.000297
      1.60025     -2.49679      5.51294        -0.009933      0.002342      0.000350
     -5.04878     -1.76052      9.70754        -0.001670      0.000137      0.000525
     -4.19107     -3.36899      7.79466         0.000443      0.000560      0.000927
     -3.33193     -0.84913      7.89265        -0.000276      0.000705      0.002641
     -1.68325      0.08483      9.79141         0.001520      0.001791      0.000629
     -1.71635      1.33435      2.42699         0.000335      0.000203      0.001137
     -1.66120      1.09123      7.34186         0.000305     -0.001309     -0.001166
     -1.05744      1.90397      4.89222         0.007489     -0.005227     -0.000144
     -0.79449      3.53103      6.95694         0.000329     -0.001202     -0.001514
     -0.74210     -1.38018      7.76310        -0.000408     -0.000737      0.002393
     -0.51665     -1.05984     11.93877         0.000759     -0.000542     -0.000225
     -4.60775      1.48823      9.87873         0.009222     -0.001933     -0.000473
      0.78496     -3.48992      7.71590        -0.001389     -0.000975      0.000229
      0.87287      5.53055      6.61670         0.001507     -0.001574     -0.002542
      0.79096      1.11284      3.12236         0.002546      0.001422     -0.008026
      0.85693     -1.86217      9.84237         0.001835     -0.001089      0.000203
      0.90746      1.47185      6.63050         0.002266      0.000331      0.006989
      1.54688     -4.91644      9.80728         0.001887      0.000468      0.000460
      1.91725     -1.09269      7.57265         0.000090     -0.002056     -0.001220
      1.95225     -0.54950      4.84854        -0.005909      0.003461     -0.000107
     -2.11596      1.02042     12.22312        -0.000150     -0.001275      0.000906
     -5.83272     -1.31966      7.21964         0.000520     -0.000302      0.000001
     -1.68931      6.00786      7.15274         0.002435     -0.001668      0.002122
      3.40637      1.22272      3.51026         0.001456     -0.001425      0.003284
      3.73220      0.89851      6.57069         0.001974     -0.002265     -0.000952
      4.57397      3.38525      6.99598        -0.000062     -0.000734      0.000201
     -4.59660     -1.82809      8.14712        -0.000307      0.000474      0.001856
     -1.84791     -0.27002      8.20389         0.000358      0.000523      0.002182
     -1.84871     -0.32907     11.35945         0.001407     -0.000623     -0.000050
     -0.64928      5.03216      6.36371         0.001648     -0.001669     -0.000251
     -0.60413      1.97641      6.46429         0.004102     -0.002606      0.002017
     -0.56091      1.98286      3.34954         0.004396     -0.000670     -0.002272
      0.73277     -1.93717      8.23202         0.000157     -0.001428      0.000567
      0.76434     -1.94179     11.44927         0.001108     -0.001284      0.000186
      0.92283     -4.98934      8.31567         0.001438     -0.000863      0.001429
      2.12725      0.27179      3.36398         0.001365      0.001069     -0.001339
      4.97228      1.88330      6.45337         0.001516     -0.000934      0.000078
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27305746 eV

  ML energy  without entropy=     -320.27305746  ML energy(sigma->0) =     -320.27305746

      MLFF:  cpu time      0.0100: real time      0.0156
     LOOP+:  cpu time      0.0100: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.04847995 E(eV): -.32027306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1162  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97513   -14.84178   -12.28021     0.36157    -0.44243     0.33844
  in kB     -27.82908   -29.55486   -24.45393     0.72001    -0.88102     0.67394
  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.   -27.829     -29.555     -24.454       0.720      -0.881       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)
 -----------------------------------------------------------------------------------
      2.15148      0.27676      6.57073         0.002079     -0.000793      0.002003
     -4.29575      2.31083      9.14438         0.000827     -0.007181     -0.009579
      1.12079     -1.78269      4.83392        -0.025070      0.016463     -0.001615
      0.11456     -1.52424      5.18938        -0.005498      0.008731     -0.001535
      1.08199     -2.18757      3.81756        -0.006618      0.003691     -0.000297
      1.59939     -2.49659      5.51297        -0.009932      0.002348      0.000352
     -5.04880     -1.76052      9.70755        -0.001670      0.000134      0.000525
     -4.19107     -3.36898      7.79467         0.000439      0.000557      0.000925
     -3.33194     -0.84912      7.89270        -0.000276      0.000700      0.002640
     -1.68323      0.08486      9.79142         0.001514      0.001795      0.000629
     -1.71634      1.33435      2.42700         0.000332      0.000200      0.001141
     -1.66119      1.09121      7.34184         0.000297     -0.001308     -0.001167
     -1.05732      1.90389      4.89221         0.007495     -0.005232     -0.000142
     -0.79448      3.53101      6.95692         0.000331     -0.001202     -0.001514
     -0.74211     -1.38020      7.76314        -0.000407     -0.000734      0.002396
     -0.51664     -1.05984     11.93877         0.000757     -0.000544     -0.000229
     -4.60760      1.48819      9.87872         0.009197     -0.001931     -0.000470
      0.78494     -3.48994      7.71590        -0.001387     -0.000974      0.000228
      0.87290      5.53052      6.61666         0.001504     -0.001569     -0.002540
      0.79101      1.11286      3.12223         0.002547      0.001421     -0.008028
      0.85696     -1.86219      9.84237         0.001839     -0.001090      0.000201
      0.90750      1.47186      6.63061         0.002262      0.000325      0.007000
      1.54691     -4.91643      9.80728         0.001886      0.000465      0.000461
      1.91725     -1.09272      7.57263         0.000091     -0.002058     -0.001224
      1.95215     -0.54944      4.84854        -0.005901      0.003467     -0.000110
     -2.11596      1.02040     12.22314        -0.000143     -0.001273      0.000907
     -5.83272     -1.31966      7.21964         0.000518     -0.000303      0.000002
     -1.68927      6.00783      7.15278         0.002432     -0.001669      0.002120
      3.40639      1.22270      3.51032         0.001459     -0.001422      0.003272
      3.73223      0.89847      6.57067         0.001972     -0.002263     -0.000950
      4.57397      3.38524      6.99598        -0.000061     -0.000734      0.000200
     -4.59660     -1.82808      8.14714        -0.000310      0.000469      0.001855
     -1.84791     -0.27002      8.20391         0.000352      0.000525      0.002183
     -1.84870     -0.32907     11.35945         0.001406     -0.000620     -0.000051
     -0.64927      5.03214      6.36371         0.001646     -0.001669     -0.000251
     -0.60409      1.97639      6.46431         0.004099     -0.002608      0.002023
     -0.56087      1.98285      3.34952         0.004396     -0.000676     -0.002271
      0.73277     -1.93718      8.23202         0.000159     -0.001427      0.000565
      0.76435     -1.94181     11.44927         0.001108     -0.001285      0.000183
      0.92284     -4.98935      8.31569         0.001443     -0.000861      0.001427
      2.12726      0.27180      3.36397         0.001370      0.001073     -0.001348
      4.97229      1.88329      6.45337         0.001516     -0.000936      0.000080
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27311205 eV

  ML energy  without entropy=     -320.27311205  ML energy(sigma->0) =     -320.27311205

      MLFF:  cpu time      0.0101: real time      0.0341
     LOOP+:  cpu time      0.0101: real time      0.0341

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.05011588 E(eV): -.32027311E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1163  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97442   -14.84117   -12.27915     0.36069    -0.44211     0.33794
  in kB     -27.82766   -29.55365   -24.45182     0.71826    -0.88038     0.67295
  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.   -27.827     -29.554     -24.452       0.718      -0.880       0.673
  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)
 -----------------------------------------------------------------------------------
      2.15150      0.27676      6.57075         0.002079     -0.000792      0.002004
     -4.29573      2.31067      9.14417         0.000832     -0.007189     -0.009572
      1.12025     -1.78234      4.83389        -0.025058      0.016474     -0.001616
      0.11408     -1.52348      5.18924        -0.005494      0.008735     -0.001537
      1.08142     -2.18725      3.81754        -0.006613      0.003692     -0.000296
      1.59852     -2.49639      5.51300        -0.009930      0.002353      0.000353
     -5.04883     -1.76052      9.70756        -0.001669      0.000131      0.000524
     -4.19106     -3.36897      7.79469         0.000434      0.000553      0.000924
     -3.33194     -0.84911      7.89274        -0.000277      0.000695      0.002640
     -1.68320      0.08488      9.79143         0.001507      0.001799      0.000629
     -1.71634      1.33435      2.42702         0.000330      0.000197      0.001144
     -1.66118      1.09119      7.34182         0.000290     -0.001307     -0.001169
     -1.05719      1.90380      4.89221         0.007501     -0.005238     -0.000140
     -0.79448      3.53099      6.95689         0.000333     -0.001202     -0.001513
     -0.74212     -1.38021      7.76318        -0.000406     -0.000730      0.002399
     -0.51663     -1.05985     11.93877         0.000756     -0.000546     -0.000234
     -4.60745      1.48816      9.87871         0.009171     -0.001930     -0.000468
      0.78492     -3.48995      7.71591        -0.001385     -0.000973      0.000227
      0.87292      5.53050      6.61662         0.001502     -0.001564     -0.002538
      0.79105      1.11288      3.12210         0.002547      0.001419     -0.008030
      0.85699     -1.86221      9.84238         0.001843     -0.001090      0.000200
      0.90754      1.47187      6.63073         0.002257      0.000319      0.007011
      1.54694     -4.91642      9.80729         0.001885      0.000461      0.000462
      1.91725     -1.09276      7.57261         0.000093     -0.002060     -0.001227
      1.95206     -0.54939      4.84854        -0.005892      0.003473     -0.000112
     -2.11597      1.02038     12.22315        -0.000137     -0.001271      0.000908
     -5.83271     -1.31967      7.21964         0.000517     -0.000304      0.000003
     -1.68923      6.00780      7.15281         0.002429     -0.001671      0.002118
      3.40642      1.22268      3.51037         0.001461     -0.001420      0.003261
      3.73226      0.89843      6.57065         0.001970     -0.002261     -0.000947
      4.57397      3.38523      6.99599        -0.000061     -0.000734      0.000199
     -4.59661     -1.82808      8.14716        -0.000313      0.000463      0.001854
     -1.84791     -0.27001      8.20393         0.000347      0.000527      0.002183
     -1.84869     -0.32908     11.35945         0.001405     -0.000616     -0.000051
     -0.64925      5.03213      6.36370         0.001645     -0.001669     -0.000251
     -0.60405      1.97637      6.46433         0.004097     -0.002610      0.002030
     -0.56083      1.98285      3.34950         0.004396     -0.000682     -0.002270
      0.73278     -1.93719      8.23203         0.000160     -0.001426      0.000563
      0.76436     -1.94182     11.44927         0.001108     -0.001286      0.000180
      0.92286     -4.98935      8.31570         0.001449     -0.000860      0.001426
      2.12727      0.27181      3.36396         0.001374      0.001077     -0.001356
      4.97231      1.88328      6.45337         0.001516     -0.000938      0.000083
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27316663 eV

  ML energy  without entropy=     -320.27316663  ML energy(sigma->0) =     -320.27316663

      MLFF:  cpu time      0.0101: real time      0.0678
     LOOP+:  cpu time      0.0101: real time      0.0678

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.05175180 E(eV): -.32027317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1164  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97370   -14.84056   -12.27808     0.35982    -0.44178     0.33744
  in kB     -27.82623   -29.55244   -24.44970     0.71652    -0.87973     0.67196
  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.   -27.826     -29.552     -24.450       0.716      -0.880       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)
 -----------------------------------------------------------------------------------
      2.15152      0.27675      6.57077         0.002078     -0.000791      0.002005
     -4.29571      2.31052      9.14396         0.000838     -0.007198     -0.009566
      1.11970     -1.78198      4.83385        -0.025045      0.016486     -0.001616
      0.11360     -1.52272      5.18911        -0.005490      0.008739     -0.001539
      1.08084     -2.18693      3.81751        -0.006608      0.003693     -0.000296
      1.59766     -2.49618      5.51303        -0.009928      0.002359      0.000355
     -5.04886     -1.76051      9.70757        -0.001669      0.000128      0.000524
     -4.19105     -3.36896      7.79470         0.000430      0.000550      0.000923
     -3.33194     -0.84910      7.89278        -0.000277      0.000690      0.002639
     -1.68318      0.08491      9.79144         0.001501      0.001803      0.000628
     -1.71633      1.33436      2.42704         0.000328      0.000193      0.001147
     -1.66118      1.09117      7.34181         0.000283     -0.001307     -0.001170
     -1.05707      1.90372      4.89221         0.007508     -0.005243     -0.000138
     -0.79447      3.53097      6.95687         0.000335     -0.001202     -0.001513
     -0.74212     -1.38022      7.76321        -0.000405     -0.000727      0.002402
     -0.51661     -1.05986     11.93876         0.000754     -0.000548     -0.000238
     -4.60730      1.48813      9.87870         0.009146     -0.001928     -0.000465
      0.78489     -3.48997      7.71591        -0.001383     -0.000972      0.000227
      0.87295      5.53047      6.61658         0.001499     -0.001559     -0.002537
      0.79109      1.11291      3.12197         0.002548      0.001418     -0.008032
      0.85701     -1.86222      9.84238         0.001847     -0.001091      0.000199
      0.90758      1.47187      6.63084         0.002253      0.000313      0.007022
      1.54697     -4.91641      9.80730         0.001884      0.000458      0.000463
      1.91725     -1.09279      7.57259         0.000095     -0.002063     -0.001230
      1.95196     -0.54933      4.84853        -0.005883      0.003479     -0.000114
     -2.11597      1.02035     12.22317        -0.000130     -0.001269      0.000910
     -5.83270     -1.31967      7.21964         0.000515     -0.000304      0.000004
     -1.68919      6.00777      7.15285         0.002425     -0.001672      0.002116
      3.40644      1.22265      3.51043         0.001463     -0.001417      0.003251
      3.73229      0.89840      6.57064         0.001968     -0.002259     -0.000945
      4.57397      3.38522      6.99599        -0.000060     -0.000735      0.000198
     -4.59661     -1.82807      8.14718        -0.000316      0.000457      0.001853
     -1.84790     -0.27001      8.20395         0.000341      0.000529      0.002183
     -1.84868     -0.32908     11.35945         0.001404     -0.000613     -0.000052
     -0.64924      5.03211      6.36370         0.001644     -0.001669     -0.000251
     -0.60401      1.97634      6.46435         0.004094     -0.002612      0.002036
     -0.56079      1.98284      3.34948         0.004396     -0.000689     -0.002269
      0.73278     -1.93721      8.23203         0.000162     -0.001424      0.000561
      0.76437     -1.94183     11.44928         0.001108     -0.001287      0.000177
      0.92287     -4.98936      8.31571         0.001454     -0.000858      0.001424
      2.12729      0.27182      3.36395         0.001379      0.001080     -0.001364
      4.97232      1.88327      6.45337         0.001516     -0.000939      0.000086
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27322120 eV

  ML energy  without entropy=     -320.27322120  ML energy(sigma->0) =     -320.27322120

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.05338770 E(eV): -.32027322E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1165  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97298   -14.83995   -12.27702     0.35895    -0.44145     0.33695
  in kB     -27.82479   -29.55122   -24.44757     0.71479    -0.87908     0.67097
  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.   -27.825     -29.551     -24.448       0.715      -0.879       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)
 -----------------------------------------------------------------------------------
      2.15154      0.27674      6.57079         0.002078     -0.000790      0.002007
     -4.29569      2.31036      9.14375         0.000843     -0.007207     -0.009561
      1.11915     -1.78162      4.83382        -0.025032      0.016498     -0.001615
      0.11312     -1.52196      5.18898        -0.005486      0.008743     -0.001542
      1.08026     -2.18661      3.81749        -0.006603      0.003694     -0.000295
      1.59679     -2.49598      5.51306        -0.009927      0.002364      0.000356
     -5.04889     -1.76051      9.70758        -0.001669      0.000126      0.000524
     -4.19104     -3.36895      7.79472         0.000426      0.000547      0.000922
     -3.33195     -0.84909      7.89283        -0.000278      0.000685      0.002639
     -1.68315      0.08494      9.79145         0.001495      0.001807      0.000628
     -1.71632      1.33436      2.42706         0.000325      0.000190      0.001151
     -1.66117      1.09115      7.34179         0.000276     -0.001306     -0.001171
     -1.05695      1.90363      4.89221         0.007514     -0.005249     -0.000137
     -0.79446      3.53095      6.95684         0.000337     -0.001202     -0.001512
     -0.74213     -1.38023      7.76325        -0.000404     -0.000723      0.002405
     -0.51660     -1.05987     11.93876         0.000752     -0.000550     -0.000243
     -4.60714      1.48810      9.87870         0.009121     -0.001927     -0.000462
      0.78487     -3.48998      7.71592        -0.001381     -0.000972      0.000226
      0.87297      5.53045      6.61654         0.001496     -0.001553     -0.002535
      0.79113      1.11293      3.12184         0.002548      0.001417     -0.008034
      0.85704     -1.86224      9.84238         0.001851     -0.001091      0.000198
      0.90761      1.47188      6.63095         0.002248      0.000307      0.007033
      1.54700     -4.91640      9.80731         0.001883      0.000454      0.000464
      1.91726     -1.09282      7.57257         0.000096     -0.002065     -0.001233
      1.95186     -0.54927      4.84853        -0.005875      0.003484     -0.000117
     -2.11597      1.02033     12.22318        -0.000124     -0.001267      0.000911
     -5.83269     -1.31968      7.21964         0.000513     -0.000304      0.000005
     -1.68915      6.00775      7.15288         0.002422     -0.001673      0.002114
      3.40646      1.22263      3.51048         0.001465     -0.001414      0.003240
      3.73233      0.89836      6.57062         0.001967     -0.002257     -0.000942
      4.57397      3.38521      6.99599        -0.000060     -0.000735      0.000197
     -4.59661     -1.82807      8.14719        -0.000319      0.000452      0.001853
     -1.84790     -0.27001      8.20397         0.000336      0.000531      0.002183
     -1.84866     -0.32909     11.35945         0.001402     -0.000609     -0.000053
     -0.64922      5.03210      6.36370         0.001643     -0.001669     -0.000251
     -0.60398      1.97632      6.46437         0.004092     -0.002614      0.002042
     -0.56075      1.98284      3.34946         0.004396     -0.000695     -0.002268
      0.73278     -1.93722      8.23204         0.000164     -0.001423      0.000558
      0.76438     -1.94184     11.44928         0.001108     -0.001289      0.000174
      0.92288     -4.98937      8.31573         0.001460     -0.000857      0.001423
      2.12730      0.27182      3.36393         0.001383      0.001084     -0.001372
      4.97233      1.88327      6.45337         0.001515     -0.000941      0.000089
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27327577 eV

  ML energy  without entropy=     -320.27327577  ML energy(sigma->0) =     -320.27327577

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.05502360 E(eV): -.32027328E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1166  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97225   -14.83934   -12.27595     0.35809    -0.44113     0.33645
  in kB     -27.82335   -29.55000   -24.44545     0.71307    -0.87843     0.66997
  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.   -27.823     -29.550     -24.445       0.713      -0.878       0.670
  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)
 -----------------------------------------------------------------------------------
      2.15156      0.27673      6.57081         0.002078     -0.000789      0.002008
     -4.29568      2.31021      9.14354         0.000848     -0.007216     -0.009555
      1.11861     -1.78126      4.83378        -0.025020      0.016509     -0.001615
      0.11264     -1.52121      5.18885        -0.005482      0.008747     -0.001544
      1.07968     -2.18629      3.81746        -0.006599      0.003695     -0.000295
      1.59593     -2.49578      5.51309        -0.009925      0.002370      0.000358
     -5.04891     -1.76051      9.70758        -0.001668      0.000123      0.000524
     -4.19104     -3.36894      7.79473         0.000422      0.000543      0.000921
     -3.33195     -0.84907      7.89287        -0.000278      0.000680      0.002638
     -1.68313      0.08497      9.79146         0.001489      0.001811      0.000628
     -1.71632      1.33436      2.42708         0.000323      0.000187      0.001154
     -1.66117      1.09112      7.34177         0.000269     -0.001305     -0.001173
     -1.05683      1.90355      4.89221         0.007520     -0.005254     -0.000135
     -0.79446      3.53093      6.95682         0.000339     -0.001203     -0.001512
     -0.74214     -1.38025      7.76329        -0.000403     -0.000720      0.002409
     -0.51659     -1.05988     11.93876         0.000751     -0.000552     -0.000247
     -4.60699      1.48807      9.87869         0.009097     -0.001926     -0.000458
      0.78485     -3.49000      7.71592        -0.001379     -0.000971      0.000226
      0.87299      5.53042      6.61650         0.001493     -0.001548     -0.002533
      0.79117      1.11295      3.12171         0.002548      0.001415     -0.008036
      0.85707     -1.86226      9.84239         0.001854     -0.001091      0.000196
      0.90765      1.47188      6.63107         0.002244      0.000301      0.007043
      1.54703     -4.91640      9.80731         0.001882      0.000451      0.000465
      1.91726     -1.09286      7.57255         0.000098     -0.002067     -0.001236
      1.95177     -0.54922      4.84853        -0.005866      0.003490     -0.000119
     -2.11598      1.02031     12.22320        -0.000118     -0.001265      0.000912
     -5.83268     -1.31968      7.21964         0.000512     -0.000305      0.000007
     -1.68911      6.00772      7.15292         0.002419     -0.001674      0.002113
      3.40649      1.22261      3.51053         0.001467     -0.001411      0.003229
      3.73236      0.89832      6.57061         0.001965     -0.002256     -0.000940
      4.57397      3.38520      6.99600        -0.000059     -0.000735      0.000196
     -4.59661     -1.82806      8.14721        -0.000322      0.000446      0.001852
     -1.84790     -0.27000      8.20399         0.000330      0.000532      0.002184
     -1.84865     -0.32910     11.35945         0.001401     -0.000605     -0.000054
     -0.64921      5.03208      6.36370         0.001642     -0.001669     -0.000252
     -0.60394      1.97629      6.46439         0.004089     -0.002616      0.002048
     -0.56071      1.98283      3.34944         0.004396     -0.000701     -0.002267
      0.73278     -1.93723      8.23204         0.000165     -0.001421      0.000556
      0.76439     -1.94185     11.44928         0.001109     -0.001290      0.000171
      0.92290     -4.98938      8.31574         0.001465     -0.000855      0.001422
      2.12731      0.27183      3.36392         0.001388      0.001088     -0.001381
      4.97235      1.88326      6.45337         0.001515     -0.000943      0.000091
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27333032 eV

  ML energy  without entropy=     -320.27333032  ML energy(sigma->0) =     -320.27333032

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.05665948 E(eV): -.32027333E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1167  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97153   -14.83872   -12.27488     0.35722    -0.44080     0.33594
  in kB     -27.82190   -29.54877   -24.44332     0.71135    -0.87779     0.66898
  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.   -27.822     -29.549     -24.443       0.711      -0.878       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)
 -----------------------------------------------------------------------------------
      2.15158      0.27673      6.57083         0.002078     -0.000789      0.002009
     -4.29566      2.31005      9.14333         0.000853     -0.007225     -0.009550
      1.11806     -1.78091      4.83375        -0.025008      0.016521     -0.001615
      0.11216     -1.52045      5.18871        -0.005477      0.008751     -0.001546
      1.07911     -2.18597      3.81743        -0.006594      0.003696     -0.000294
      1.59506     -2.49557      5.51312        -0.009924      0.002375      0.000360
     -5.04894     -1.76051      9.70759        -0.001668      0.000120      0.000524
     -4.19103     -3.36893      7.79475         0.000417      0.000540      0.000919
     -3.33196     -0.84906      7.89291        -0.000279      0.000675      0.002638
     -1.68310      0.08500      9.79147         0.001483      0.001815      0.000628
     -1.71631      1.33437      2.42710         0.000321      0.000184      0.001157
     -1.66116      1.09110      7.34175         0.000262     -0.001305     -0.001174
     -1.05671      1.90346      4.89220         0.007526     -0.005260     -0.000133
     -0.79445      3.53091      6.95679         0.000342     -0.001203     -0.001512
     -0.74214     -1.38026      7.76333        -0.000402     -0.000716      0.002412
     -0.51658     -1.05989     11.93875         0.000749     -0.000554     -0.000251
     -4.60684      1.48803      9.87868         0.009072     -0.001925     -0.000455
      0.78483     -3.49002      7.71592        -0.001377     -0.000970      0.000225
      0.87302      5.53039      6.61645         0.001491     -0.001543     -0.002532
      0.79121      1.11298      3.12158         0.002549      0.001414     -0.008038
      0.85710     -1.86228      9.84239         0.001858     -0.001092      0.000195
      0.90769      1.47189      6.63118         0.002239      0.000295      0.007054
      1.54706     -4.91639      9.80732         0.001882      0.000447      0.000466
      1.91726     -1.09289      7.57253         0.000099     -0.002069     -0.001239
      1.95167     -0.54916      4.84853        -0.005858      0.003496     -0.000121
     -2.11598      1.02029     12.22321        -0.000111     -0.001263      0.000914
     -5.83267     -1.31969      7.21964         0.000510     -0.000305      0.000008
     -1.68907      6.00769      7.15295         0.002416     -0.001674      0.002111
      3.40651      1.22258      3.51059         0.001469     -0.001409      0.003218
      3.73239      0.89829      6.57059         0.001964     -0.002254     -0.000937
      4.57397      3.38518      6.99600        -0.000059     -0.000735      0.000196
     -4.59662     -1.82806      8.14723        -0.000325      0.000440      0.001851
     -1.84789     -0.27000      8.20401         0.000325      0.000534      0.002184
     -1.84864     -0.32910     11.35945         0.001400     -0.000602     -0.000055
     -0.64919      5.03206      6.36370         0.001641     -0.001669     -0.000252
     -0.60390      1.97627      6.46440         0.004087     -0.002618      0.002054
     -0.56067      1.98282      3.34942         0.004396     -0.000707     -0.002266
      0.73278     -1.93725      8.23205         0.000167     -0.001420      0.000554
      0.76440     -1.94187     11.44928         0.001109     -0.001291      0.000168
      0.92291     -4.98939      8.31575         0.001470     -0.000854      0.001420
      2.12732      0.27184      3.36391         0.001392      0.001092     -0.001388
      4.97236      1.88325      6.45337         0.001515     -0.000945      0.000094
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27338487 eV

  ML energy  without entropy=     -320.27338487  ML energy(sigma->0) =     -320.27338487

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.05829535 E(eV): -.32027338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1168  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97080   -14.83810   -12.27381     0.35637    -0.44048     0.33544
  in kB     -27.82045   -29.54753   -24.44119     0.70964    -0.87714     0.66797
  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.   -27.820     -29.547     -24.441       0.710      -0.877       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)
 -----------------------------------------------------------------------------------
      2.15160      0.27672      6.57085         0.002078     -0.000788      0.002010
     -4.29564      2.30990      9.14313         0.000857     -0.007235     -0.009545
      1.11752     -1.78055      4.83371        -0.024996      0.016533     -0.001615
      0.11168     -1.51969      5.18858        -0.005473      0.008755     -0.001548
      1.07853     -2.18565      3.81741        -0.006589      0.003697     -0.000293
      1.59420     -2.49537      5.51315        -0.009922      0.002381      0.000362
     -5.04897     -1.76050      9.70760        -0.001668      0.000118      0.000524
     -4.19102     -3.36893      7.79476         0.000413      0.000537      0.000918
     -3.33196     -0.84905      7.89295        -0.000280      0.000671      0.002637
     -1.68308      0.08503      9.79148         0.001477      0.001820      0.000627
     -1.71631      1.33437      2.42711         0.000319      0.000181      0.001160
     -1.66116      1.09108      7.34173         0.000255     -0.001304     -0.001175
     -1.05658      1.90338      4.89220         0.007532     -0.005265     -0.000131
     -0.79445      3.53089      6.95677         0.000344     -0.001203     -0.001512
     -0.74215     -1.38027      7.76337        -0.000401     -0.000713      0.002415
     -0.51656     -1.05990     11.93875         0.000747     -0.000556     -0.000256
     -4.60669      1.48800      9.87867         0.009048     -0.001925     -0.000451
      0.78480     -3.49003      7.71593        -0.001375     -0.000969      0.000225
      0.87304      5.53037      6.61641         0.001488     -0.001538     -0.002530
      0.79126      1.11300      3.12145         0.002549      0.001413     -0.008040
      0.85713     -1.86229      9.84239         0.001862     -0.001092      0.000194
      0.90772      1.47189      6.63130         0.002235      0.000289      0.007064
      1.54709     -4.91638      9.80733         0.001881      0.000444      0.000467
      1.91726     -1.09292      7.57251         0.000101     -0.002071     -0.001242
      1.95157     -0.54911      4.84853        -0.005850      0.003502     -0.000123
     -2.11598      1.02027     12.22323        -0.000105     -0.001261      0.000915
     -5.83267     -1.31969      7.21964         0.000509     -0.000306      0.000009
     -1.68903      6.00767      7.15299         0.002413     -0.001676      0.002109
      3.40654      1.22256      3.51064         0.001472     -0.001406      0.003208
      3.73242      0.89825      6.57058         0.001962     -0.002252     -0.000935
      4.57397      3.38517      6.99600        -0.000058     -0.000736      0.000195
     -4.59662     -1.82806      8.14725        -0.000328      0.000435      0.001850
     -1.84789     -0.26999      8.20403         0.000320      0.000536      0.002184
     -1.84862     -0.32911     11.35945         0.001398     -0.000598     -0.000056
     -0.64917      5.03205      6.36369         0.001640     -0.001669     -0.000252
     -0.60386      1.97625      6.46442         0.004084     -0.002621      0.002060
     -0.56063      1.98282      3.34939         0.004396     -0.000713     -0.002265
      0.73278     -1.93726      8.23205         0.000168     -0.001419      0.000552
      0.76441     -1.94188     11.44928         0.001109     -0.001292      0.000165
      0.92292     -4.98939      8.31577         0.001476     -0.000852      0.001419
      2.12734      0.27185      3.36390         0.001397      0.001095     -0.001396
      4.97238      1.88324      6.45337         0.001515     -0.000946      0.000097
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27343941 eV

  ML energy  without entropy=     -320.27343941  ML energy(sigma->0) =     -320.27343941

      MLFF:  cpu time      0.0100: real time      0.0167
     LOOP+:  cpu time      0.0100: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.05993122 E(eV): -.32027344E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1169  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.97006   -14.83747   -12.27274     0.35551    -0.44015     0.33494
  in kB     -27.81898   -29.54629   -24.43906     0.70794    -0.87649     0.66697
  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.   -27.819     -29.546     -24.439       0.708      -0.876       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)
 -----------------------------------------------------------------------------------
      2.15162      0.27671      6.57087         0.002078     -0.000787      0.002011
     -4.29562      2.30974      9.14292         0.000862     -0.007245     -0.009540
      1.11697     -1.78019      4.83368        -0.024985      0.016545     -0.001615
      0.11120     -1.51893      5.18845        -0.005468      0.008759     -0.001550
      1.07795     -2.18532      3.81738        -0.006585      0.003698     -0.000293
      1.59333     -2.49517      5.51318        -0.009921      0.002386      0.000363
     -5.04899     -1.76050      9.70761        -0.001668      0.000115      0.000523
     -4.19102     -3.36892      7.79478         0.000409      0.000533      0.000917
     -3.33197     -0.84904      7.89300        -0.000280      0.000666      0.002637
     -1.68305      0.08506      9.79149         0.001472      0.001824      0.000627
     -1.71630      1.33437      2.42713         0.000317      0.000177      0.001163
     -1.66115      1.09106      7.34171         0.000248     -0.001303     -0.001177
     -1.05646      1.90329      4.89220         0.007538     -0.005271     -0.000130
     -0.79444      3.53087      6.95674         0.000346     -0.001203     -0.001511
     -0.74216     -1.38028      7.76341        -0.000400     -0.000710      0.002418
     -0.51655     -1.05991     11.93875         0.000746     -0.000558     -0.000260
     -4.60654      1.48797      9.87867         0.009024     -0.001924     -0.000447
      0.78478     -3.49005      7.71593        -0.001374     -0.000968      0.000224
      0.87307      5.53034      6.61637         0.001485     -0.001534     -0.002528
      0.79130      1.11302      3.12132         0.002550      0.001411     -0.008042
      0.85716     -1.86231      9.84240         0.001866     -0.001092      0.000192
      0.90776      1.47190      6.63141         0.002230      0.000283      0.007074
      1.54712     -4.91637      9.80734         0.001880      0.000441      0.000468
      1.91726     -1.09296      7.57249         0.000103     -0.002073     -0.001245
      1.95148     -0.54905      4.84852        -0.005841      0.003508     -0.000125
     -2.11598      1.02025     12.22324        -0.000099     -0.001259      0.000916
     -5.83266     -1.31970      7.21964         0.000508     -0.000306      0.000010
     -1.68899      6.00764      7.15302         0.002410     -0.001677      0.002107
      3.40656      1.22254      3.51069         0.001474     -0.001403      0.003197
      3.73246      0.89821      6.57056         0.001961     -0.002250     -0.000933
      4.57397      3.38516      6.99601        -0.000058     -0.000736      0.000194
     -4.59662     -1.82805      8.14726        -0.000331      0.000430      0.001850
     -1.84789     -0.26999      8.20405         0.000315      0.000538      0.002185
     -1.84861     -0.32911     11.35945         0.001397     -0.000595     -0.000056
     -0.64916      5.03203      6.36369         0.001639     -0.001669     -0.000252
     -0.60382      1.97622      6.46444         0.004082     -0.002623      0.002066
     -0.56059      1.98281      3.34937         0.004396     -0.000719     -0.002264
      0.73278     -1.93727      8.23206         0.000170     -0.001417      0.000550
      0.76442     -1.94189     11.44928         0.001109     -0.001293      0.000162
      0.92294     -4.98940      8.31578         0.001481     -0.000850      0.001418
      2.12735      0.27186      3.36389         0.001401      0.001099     -0.001404
      4.97239      1.88323      6.45337         0.001515     -0.000948      0.000099
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27349394 eV

  ML energy  without entropy=     -320.27349394  ML energy(sigma->0) =     -320.27349394

      MLFF:  cpu time      0.0111: real time      0.0121
     LOOP+:  cpu time      0.0111: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.06156707 E(eV): -.32027349E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1170  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96932   -14.83685   -12.27167     0.35466    -0.43983     0.33443
  in kB     -27.81751   -29.54504   -24.43692     0.70625    -0.87584     0.66596
  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.   -27.817     -29.545     -24.437       0.706      -0.876       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)
 -----------------------------------------------------------------------------------
      2.15164      0.27670      6.57089         0.002078     -0.000786      0.002012
     -4.29561      2.30958      9.14271         0.000866     -0.007256     -0.009536
      1.11642     -1.77983      4.83364        -0.024973      0.016556     -0.001614
      0.11073     -1.51816      5.18831        -0.005464      0.008763     -0.001552
      1.07738     -2.18500      3.81736        -0.006580      0.003700     -0.000292
      1.59247     -2.49496      5.51321        -0.009920      0.002392      0.000365
     -5.04902     -1.76050      9.70762        -0.001667      0.000113      0.000523
     -4.19101     -3.36891      7.79479         0.000405      0.000530      0.000916
     -3.33197     -0.84903      7.89304        -0.000281      0.000661      0.002636
     -1.68303      0.08509      9.79151         0.001466      0.001828      0.000627
     -1.71630      1.33438      2.42715         0.000314      0.000174      0.001166
     -1.66115      1.09104      7.34169         0.000242     -0.001303     -0.001178
     -1.05634      1.90320      4.89220         0.007544     -0.005276     -0.000128
     -0.79444      3.53085      6.95672         0.000348     -0.001203     -0.001511
     -0.74216     -1.38029      7.76345        -0.000399     -0.000706      0.002421
     -0.51654     -1.05991     11.93874         0.000744     -0.000560     -0.000264
     -4.60639      1.48794      9.87866         0.009000     -0.001924     -0.000443
      0.78476     -3.49006      7.71593        -0.001372     -0.000967      0.000223
      0.87309      5.53032      6.61633         0.001483     -0.001529     -0.002527
      0.79134      1.11305      3.12119         0.002550      0.001410     -0.008044
      0.85719     -1.86233      9.84240         0.001869     -0.001092      0.000191
      0.90780      1.47190      6.63153         0.002226      0.000278      0.007084
      1.54715     -4.91637      9.80734         0.001879      0.000437      0.000469
      1.91726     -1.09299      7.57247         0.000104     -0.002075     -0.001248
      1.95138     -0.54899      4.84852        -0.005833      0.003513     -0.000127
     -2.11599      1.02023     12.22326        -0.000093     -0.001257      0.000917
     -5.83265     -1.31970      7.21964         0.000506     -0.000306      0.000011
     -1.68896      6.00761      7.15306         0.002407     -0.001678      0.002106
      3.40658      1.22251      3.51075         0.001476     -0.001401      0.003187
      3.73249      0.89818      6.57055         0.001960     -0.002248     -0.000930
      4.57396      3.38515      6.99601        -0.000057     -0.000736      0.000193
     -4.59663     -1.82805      8.14728        -0.000333      0.000424      0.001849
     -1.84788     -0.26998      8.20407         0.000310      0.000539      0.002185
     -1.84860     -0.32912     11.35945         0.001396     -0.000591     -0.000057
     -0.64914      5.03202      6.36369         0.001637     -0.001669     -0.000252
     -0.60379      1.97620      6.46446         0.004079     -0.002625      0.002071
     -0.56055      1.98281      3.34935         0.004397     -0.000726     -0.002263
      0.73279     -1.93728      8.23206         0.000172     -0.001416      0.000548
      0.76444     -1.94190     11.44929         0.001110     -0.001294      0.000159
      0.92295     -4.98941      8.31579         0.001486     -0.000849      0.001416
      2.12736      0.27187      3.36387         0.001405      0.001103     -0.001412
      4.97240      1.88322      6.45337         0.001515     -0.000949      0.000102
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27354846 eV

  ML energy  without entropy=     -320.27354846  ML energy(sigma->0) =     -320.27354846

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.06320292 E(eV): -.32027355E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1171  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96858   -14.83622   -12.27059     0.35381    -0.43950     0.33392
  in kB     -27.81604   -29.54378   -24.43478     0.70456    -0.87519     0.66495
  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.   -27.816     -29.544     -24.435       0.704      -0.875       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)
 -----------------------------------------------------------------------------------
      2.15166      0.27670      6.57091         0.002078     -0.000785      0.002013
     -4.29559      2.30943      9.14250         0.000870     -0.007266     -0.009531
      1.11588     -1.77947      4.83361        -0.024962      0.016568     -0.001614
      0.11025     -1.51740      5.18818        -0.005460      0.008767     -0.001554
      1.07680     -2.18468      3.81733        -0.006575      0.003701     -0.000291
      1.59160     -2.49475      5.51324        -0.009918      0.002397      0.000367
     -5.04905     -1.76050      9.70763        -0.001667      0.000111      0.000523
     -4.19100     -3.36890      7.79481         0.000401      0.000527      0.000915
     -3.33198     -0.84902      7.89308        -0.000281      0.000656      0.002636
     -1.68300      0.08512      9.79152         0.001460      0.001832      0.000627
     -1.71629      1.33438      2.42717         0.000312      0.000171      0.001169
     -1.66114      1.09102      7.34167         0.000235     -0.001302     -0.001179
     -1.05622      1.90312      4.89219         0.007549     -0.005282     -0.000126
     -0.79443      3.53083      6.95669         0.000350     -0.001203     -0.001511
     -0.74217     -1.38030      7.76349        -0.000398     -0.000703      0.002425
     -0.51653     -1.05992     11.93874         0.000743     -0.000562     -0.000268
     -4.60624      1.48791      9.87865         0.008976     -0.001924     -0.000439
      0.78474     -3.49008      7.71594        -0.001370     -0.000966      0.000223
      0.87312      5.53029      6.61629         0.001480     -0.001524     -0.002525
      0.79138      1.11307      3.12105         0.002551      0.001409     -0.008046
      0.85722     -1.86235      9.84240         0.001873     -0.001093      0.000190
      0.90783      1.47191      6.63164         0.002222      0.000272      0.007094
      1.54719     -4.91636      9.80735         0.001878      0.000434      0.000470
      1.91726     -1.09302      7.57245         0.000106     -0.002077     -0.001251
      1.95128     -0.54894      4.84852        -0.005825      0.003519     -0.000129
     -2.11599      1.02021     12.22327        -0.000087     -0.001255      0.000919
     -5.83264     -1.31971      7.21964         0.000505     -0.000306      0.000012
     -1.68892      6.00758      7.15309         0.002404     -0.001679      0.002104
      3.40661      1.22249      3.51080         0.001478     -0.001398      0.003176
      3.73252      0.89814      6.57053         0.001958     -0.002246     -0.000928
      4.57396      3.38514      6.99601        -0.000057     -0.000736      0.000192
     -4.59663     -1.82804      8.14730        -0.000336      0.000419      0.001848
     -1.84788     -0.26998      8.20409         0.000304      0.000541      0.002185
     -1.84858     -0.32912     11.35945         0.001394     -0.000587     -0.000058
     -0.64913      5.03200      6.36369         0.001636     -0.001668     -0.000252
     -0.60375      1.97617      6.46448         0.004077     -0.002627      0.002077
     -0.56050      1.98280      3.34933         0.004397     -0.000732     -0.002262
      0.73279     -1.93730      8.23207         0.000173     -0.001414      0.000546
      0.76445     -1.94191     11.44929         0.001110     -0.001294      0.000156
      0.92296     -4.98942      8.31581         0.001491     -0.000847      0.001415
      2.12738      0.27188      3.36386         0.001410      0.001107     -0.001419
      4.97242      1.88321      6.45337         0.001515     -0.000951      0.000104
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27360298 eV

  ML energy  without entropy=     -320.27360298  ML energy(sigma->0) =     -320.27360298

      MLFF:  cpu time      0.0101: real time      0.0184
     LOOP+:  cpu time      0.0101: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.06483876 E(eV): -.32027360E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1172  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96784   -14.83558   -12.26952     0.35297    -0.43917     0.33341
  in kB     -27.81456   -29.54252   -24.43264     0.70288    -0.87454     0.66393
  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.   -27.814     -29.542     -24.433       0.703      -0.875       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)
 -----------------------------------------------------------------------------------
      2.15168      0.27669      6.57093         0.002078     -0.000784      0.002014
     -4.29557      2.30927      9.14229         0.000873     -0.007277     -0.009527
      1.11534     -1.77911      4.83357        -0.024950      0.016579     -0.001614
      0.10977     -1.51664      5.18804        -0.005456      0.008771     -0.001556
      1.07623     -2.18436      3.81731        -0.006571      0.003702     -0.000290
      1.59074     -2.49455      5.51327        -0.009917      0.002403      0.000368
     -5.04908     -1.76050      9.70764        -0.001667      0.000108      0.000523
     -4.19099     -3.36889      7.79482         0.000397      0.000524      0.000915
     -3.33198     -0.84901      7.89313        -0.000281      0.000652      0.002635
     -1.68298      0.08515      9.79153         0.001454      0.001836      0.000626
     -1.71629      1.33438      2.42719         0.000310      0.000168      0.001172
     -1.66114      1.09100      7.34165         0.000228     -0.001302     -0.001181
     -1.05609      1.90303      4.89219         0.007555     -0.005288     -0.000125
     -0.79443      3.53081      6.95667         0.000352     -0.001204     -0.001511
     -0.74218     -1.38032      7.76353        -0.000397     -0.000700      0.002428
     -0.51652     -1.05993     11.93873         0.000741     -0.000564     -0.000273
     -4.60609      1.48788      9.87864         0.008953     -0.001924     -0.000435
      0.78471     -3.49010      7.71594        -0.001368     -0.000966      0.000222
      0.87314      5.53027      6.61625         0.001477     -0.001519     -0.002524
      0.79142      1.11309      3.12092         0.002551      0.001407     -0.008048
      0.85726     -1.86237      9.84241         0.001877     -0.001093      0.000189
      0.90787      1.47191      6.63176         0.002218      0.000267      0.007104
      1.54722     -4.91635      9.80736         0.001877      0.000431      0.000471
      1.91727     -1.09306      7.57243         0.000107     -0.002079     -0.001254
      1.95119     -0.54888      4.84852        -0.005818      0.003524     -0.000132
     -2.11599      1.02019     12.22328        -0.000081     -0.001253      0.000920
     -5.83263     -1.31971      7.21964         0.000504     -0.000307      0.000014
     -1.68888      6.00756      7.15312         0.002401     -0.001681      0.002102
      3.40663      1.22247      3.51085         0.001480     -0.001395      0.003166
      3.73255      0.89810      6.57051         0.001957     -0.002244     -0.000926
      4.57396      3.38512      6.99602        -0.000056     -0.000736      0.000191
     -4.59663     -1.82804      8.14731        -0.000339      0.000414      0.001847
     -1.84788     -0.26997      8.20411         0.000299      0.000543      0.002186
     -1.84857     -0.32913     11.35945         0.001393     -0.000584     -0.000059
     -0.64911      5.03199      6.36368         0.001635     -0.001668     -0.000253
     -0.60371      1.97615      6.46450         0.004075     -0.002629      0.002082
     -0.56046      1.98279      3.34931         0.004397     -0.000738     -0.002261
      0.73279     -1.93731      8.23207         0.000175     -0.001413      0.000544
      0.76446     -1.94193     11.44929         0.001110     -0.001295      0.000153
      0.92298     -4.98943      8.31582         0.001496     -0.000846      0.001414
      2.12739      0.27189      3.36385         0.001414      0.001110     -0.001427
      4.97243      1.88320      6.45337         0.001516     -0.000952      0.000106
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27365749 eV

  ML energy  without entropy=     -320.27365749  ML energy(sigma->0) =     -320.27365749

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.06647459 E(eV): -.32027366E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1173  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96712   -14.83497   -12.26846     0.35216    -0.43882     0.33287
  in kB     -27.81312   -29.54131   -24.43054     0.70126    -0.87384     0.66286
  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.   -27.813     -29.541     -24.431       0.701      -0.874       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)
 -----------------------------------------------------------------------------------
      2.15170      0.27668      6.57095         0.002078     -0.000783      0.002015
     -4.29555      2.30911      9.14208         0.000877     -0.007288     -0.009523
      1.11479     -1.77875      4.83354        -0.024939      0.016591     -0.001613
      0.10929     -1.51588      5.18791        -0.005452      0.008775     -0.001558
      1.07565     -2.18404      3.81728        -0.006567      0.003703     -0.000290
      1.58987     -2.49434      5.51331        -0.009916      0.002408      0.000370
     -5.04910     -1.76049      9.70764        -0.001667      0.000106      0.000523
     -4.19099     -3.36888      7.79484         0.000393      0.000520      0.000914
     -3.33199     -0.84899      7.89317        -0.000282      0.000647      0.002634
     -1.68296      0.08518      9.79154         0.001448      0.001840      0.000626
     -1.71628      1.33439      2.42721         0.000308      0.000165      0.001175
     -1.66114      1.09098      7.34163         0.000222     -0.001301     -0.001182
     -1.05597      1.90295      4.89219         0.007570     -0.005303     -0.000115
     -0.79442      3.53079      6.95665         0.000354     -0.001204     -0.001511
     -0.74218     -1.38033      7.76357        -0.000396     -0.000697      0.002431
     -0.51650     -1.05994     11.93873         0.000739     -0.000566     -0.000277
     -4.60594      1.48785      9.87864         0.008930     -0.001925     -0.000431
      0.78469     -3.49011      7.71595        -0.001366     -0.000965      0.000222
      0.87317      5.53024      6.61620         0.001475     -0.001514     -0.002522
      0.79146      1.11312      3.12079         0.002552      0.001406     -0.008050
      0.85729     -1.86238      9.84241         0.001881     -0.001093      0.000187
      0.90791      1.47192      6.63187         0.002213      0.000261      0.007114
      1.54725     -4.91634      9.80737         0.001876      0.000428      0.000472
      1.91727     -1.09309      7.57241         0.000099     -0.002072     -0.001265
      1.95109     -0.54882      4.84852        -0.005810      0.003530     -0.000133
     -2.11599      1.02017     12.22330        -0.000075     -0.001251      0.000921
     -5.83262     -1.31972      7.21964         0.000502     -0.000307      0.000015
     -1.68884      6.00753      7.15316         0.002398     -0.001682      0.002100
      3.40666      1.22244      3.51091         0.001482     -0.001393      0.003156
      3.73258      0.89806      6.57050         0.001956     -0.002242     -0.000924
      4.57396      3.38511      6.99602        -0.000055     -0.000736      0.000190
     -4.59663     -1.82803      8.14733        -0.000342      0.000409      0.001847
     -1.84787     -0.26997      8.20413         0.000294      0.000545      0.002186
     -1.84856     -0.32914     11.35945         0.001392     -0.000580     -0.000059
     -0.64910      5.03197      6.36368         0.001634     -0.001668     -0.000253
     -0.60367      1.97612      6.46452         0.004072     -0.002632      0.002088
     -0.56042      1.98279      3.34929         0.004397     -0.000744     -0.002261
      0.73279     -1.93732      8.23208         0.000177     -0.001411      0.000543
      0.76447     -1.94194     11.44929         0.001111     -0.001296      0.000151
      0.92299     -4.98943      8.31583         0.001501     -0.000844      0.001412
      2.12740      0.27190      3.36383         0.001418      0.001114     -0.001434
      4.97245      1.88320      6.45337         0.001516     -0.000954      0.000109
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27371199 eV

  ML energy  without entropy=     -320.27371199  ML energy(sigma->0) =     -320.27371199

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.06811041 E(eV): -.32027371E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1174  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96637   -14.83433   -12.26738     0.35132    -0.43850     0.33236
  in kB     -27.81163   -29.54003   -24.42839     0.69960    -0.87319     0.66184
  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.   -27.811     -29.540     -24.428       0.700      -0.873       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)
 -----------------------------------------------------------------------------------
      2.15172      0.27667      6.57096         0.002079     -0.000781      0.002016
     -4.29553      2.30895      9.14188         0.000880     -0.007300     -0.009519
      1.11425     -1.77839      4.83350        -0.024928      0.016603     -0.001613
      0.10882     -1.51512      5.18777        -0.005448      0.008779     -0.001559
      1.07508     -2.18371      3.81725        -0.006562      0.003704     -0.000289
      1.58901     -2.49413      5.51334        -0.009914      0.002414      0.000372
     -5.04913     -1.76049      9.70765        -0.001666      0.000104      0.000523
     -4.19098     -3.36887      7.79485         0.000388      0.000517      0.000913
     -3.33199     -0.84898      7.89321        -0.000282      0.000642      0.002634
     -1.68293      0.08521      9.79155         0.001442      0.001844      0.000626
     -1.71628      1.33439      2.42723         0.000307      0.000162      0.001178
     -1.66113      1.09095      7.34161         0.000215     -0.001300     -0.001183
     -1.05585      1.90286      4.89219         0.007576     -0.005308     -0.000114
     -0.79442      3.53077      6.95662         0.000356     -0.001204     -0.001511
     -0.74219     -1.38034      7.76361        -0.000395     -0.000693      0.002434
     -0.51649     -1.05995     11.93873         0.000738     -0.000568     -0.000281
     -4.60580      1.48781      9.87863         0.008907     -0.001925     -0.000426
      0.78467     -3.49013      7.71595        -0.001364     -0.000964      0.000221
      0.87319      5.53022      6.61616         0.001472     -0.001509     -0.002520
      0.79151      1.11314      3.12066         0.002552      0.001405     -0.008052
      0.85732     -1.86240      9.84241         0.001885     -0.001093      0.000186
      0.90794      1.47192      6.63199         0.002209      0.000256      0.007124
      1.54728     -4.91634      9.80737         0.001875      0.000425      0.000473
      1.91727     -1.09313      7.57239         0.000101     -0.002074     -0.001268
      1.95100     -0.54876      4.84852        -0.005802      0.003535     -0.000136
     -2.11599      1.02015     12.22331        -0.000069     -0.001249      0.000922
     -5.83261     -1.31972      7.21964         0.000501     -0.000307      0.000016
     -1.68880      6.00750      7.15319         0.002395     -0.001683      0.002098
      3.40668      1.22242      3.51096         0.001484     -0.001390      0.003146
      3.73262      0.89803      6.57048         0.001954     -0.002241     -0.000921
      4.57396      3.38510      6.99602        -0.000054     -0.000736      0.000189
     -4.59664     -1.82803      8.14735        -0.000345      0.000403      0.001846
     -1.84787     -0.26996      8.20415         0.000289      0.000546      0.002187
     -1.84854     -0.32914     11.35944         0.001391     -0.000577     -0.000060
     -0.64908      5.03196      6.36368         0.001632     -0.001668     -0.000253
     -0.60363      1.97610      6.46454         0.004070     -0.002634      0.002094
     -0.56038      1.98278      3.34927         0.004397     -0.000750     -0.002260
      0.73279     -1.93734      8.23209         0.000178     -0.001409      0.000541
      0.76448     -1.94195     11.44929         0.001111     -0.001297      0.000148
      0.92301     -4.98944      8.31584         0.001506     -0.000842      0.001411
      2.12741      0.27192      3.36382         0.001422      0.001118     -0.001441
      4.97246      1.88319      6.45338         0.001516     -0.000955      0.000111
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27376650 eV

  ML energy  without entropy=     -320.27376650  ML energy(sigma->0) =     -320.27376650

      MLFF:  cpu time      0.0122: real time      0.0160
     LOOP+:  cpu time      0.0122: real time      0.0160

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.06974623 E(eV): -.32027377E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1175  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96561   -14.83369   -12.26630     0.35049    -0.43817     0.33185
  in kB     -27.81012   -29.53876   -24.42623     0.69794    -0.87254     0.66082
  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.   -27.810     -29.539     -24.426       0.698      -0.873       0.661
  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)
 -----------------------------------------------------------------------------------
      2.15174      0.27667      6.57098         0.002079     -0.000779      0.002016
     -4.29551      2.30880      9.14167         0.000883     -0.007312     -0.009516
      1.11370     -1.77803      4.83347        -0.024917      0.016614     -0.001612
      0.10834     -1.51435      5.18764        -0.005444      0.008783     -0.001561
      1.07450     -2.18339      3.81723        -0.006558      0.003705     -0.000289
      1.58814     -2.49393      5.51337        -0.009913      0.002419      0.000373
     -5.04916     -1.76049      9.70766        -0.001666      0.000102      0.000523
     -4.19097     -3.36886      7.79487         0.000384      0.000514      0.000912
     -3.33199     -0.84897      7.89326        -0.000283      0.000638      0.002633
     -1.68291      0.08524      9.79156         0.001436      0.001848      0.000626
     -1.71627      1.33439      2.42725         0.000305      0.000159      0.001181
     -1.66113      1.09093      7.34160         0.000209     -0.001300     -0.001185
     -1.05573      1.90277      4.89218         0.007581     -0.005314     -0.000115
     -0.79441      3.53075      6.95660         0.000358     -0.001204     -0.001512
     -0.74220     -1.38035      7.76365        -0.000394     -0.000690      0.002438
     -0.51648     -1.05996     11.93872         0.000736     -0.000570     -0.000285
     -4.60565      1.48778      9.87862         0.008884     -0.001926     -0.000421
      0.78465     -3.49014      7.71595        -0.001362     -0.000963      0.000221
      0.87321      5.53019      6.61612         0.001470     -0.001505     -0.002519
      0.79155      1.11316      3.12053         0.002552      0.001403     -0.008054
      0.85735     -1.86242      9.84242         0.001889     -0.001093      0.000185
      0.90798      1.47193      6.63210         0.002205      0.000250      0.007133
      1.54731     -4.91633      9.80738         0.001875      0.000422      0.000474
      1.91727     -1.09316      7.57237         0.000102     -0.002077     -0.001270
      1.95090     -0.54871      4.84851        -0.005795      0.003541     -0.000138
     -2.11599      1.02013     12.22333        -0.000063     -0.001247      0.000923
     -5.83261     -1.31973      7.21964         0.000500     -0.000307      0.000017
     -1.68876      6.00747      7.15323         0.002393     -0.001685      0.002097
      3.40670      1.22240      3.51101         0.001486     -0.001387      0.003135
      3.73265      0.89799      6.57047         0.001953     -0.002239     -0.000919
      4.57396      3.38509      6.99603        -0.000054     -0.000736      0.000189
     -4.59664     -1.82803      8.14737        -0.000347      0.000398      0.001846
     -1.84787     -0.26996      8.20417         0.000285      0.000548      0.002187
     -1.84853     -0.32915     11.35944         0.001389     -0.000573     -0.000061
     -0.64907      5.03194      6.36368         0.001631     -0.001667     -0.000253
     -0.60360      1.97607      6.46456         0.004068     -0.002636      0.002100
     -0.56034      1.98277      3.34925         0.004398     -0.000756     -0.002258
      0.73279     -1.93735      8.23209         0.000180     -0.001408      0.000538
      0.76449     -1.94196     11.44929         0.001111     -0.001297      0.000145
      0.92302     -4.98945      8.31586         0.001511     -0.000841      0.001410
      2.12743      0.27193      3.36381         0.001426      0.001121     -0.001448
      4.97247      1.88318      6.45338         0.001516     -0.000956      0.000113
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27382099 eV

  ML energy  without entropy=     -320.27382099  ML energy(sigma->0) =     -320.27382099

      MLFF:  cpu time      0.0104: real time      0.0184
     LOOP+:  cpu time      0.0104: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.07138205 E(eV): -.32027382E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1176  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96486   -14.83305   -12.26521     0.34966    -0.43785     0.33133
  in kB     -27.80862   -29.53747   -24.42407     0.69629    -0.87189     0.65979
  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.   -27.808     -29.537     -24.424       0.696      -0.872       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)
 -----------------------------------------------------------------------------------
      2.15176      0.27666      6.57100         0.002079     -0.000777      0.002016
     -4.29549      2.30864      9.14146         0.000885     -0.007324     -0.009513
      1.11316     -1.77767      4.83343        -0.024907      0.016626     -0.001611
      0.10786     -1.51359      5.18750        -0.005439      0.008788     -0.001563
      1.07393     -2.18307      3.81720        -0.006554      0.003706     -0.000288
      1.58728     -2.49372      5.51340        -0.009912      0.002424      0.000375
     -5.04919     -1.76049      9.70767        -0.001666      0.000100      0.000523
     -4.19097     -3.36885      7.79488         0.000380      0.000511      0.000912
     -3.33200     -0.84896      7.89330        -0.000283      0.000633      0.002633
     -1.68288      0.08527      9.79157         0.001431      0.001852      0.000626
     -1.71627      1.33439      2.42727         0.000303      0.000156      0.001184
     -1.66112      1.09091      7.34158         0.000203     -0.001299     -0.001186
     -1.05560      1.90269      4.89218         0.007586     -0.005319     -0.000115
     -0.79440      3.53073      6.95657         0.000360     -0.001204     -0.001512
     -0.74220     -1.38036      7.76368        -0.000393     -0.000687      0.002441
     -0.51647     -1.05997     11.93872         0.000735     -0.000571     -0.000290
     -4.60550      1.48775      9.87861         0.008862     -0.001927     -0.000416
      0.78462     -3.49016      7.71596        -0.001360     -0.000961      0.000220
      0.87324      5.53017      6.61608         0.001467     -0.001500     -0.002517
      0.79159      1.11319      3.12040         0.002553      0.001402     -0.008056
      0.85738     -1.86244      9.84242         0.001892     -0.001093      0.000184
      0.90802      1.47193      6.63222         0.002202      0.000245      0.007143
      1.54734     -4.91632      9.80739         0.001874      0.000419      0.000474
      1.91727     -1.09319      7.57235         0.000103     -0.002080     -0.001271
      1.95081     -0.54865      4.84851        -0.005788      0.003546     -0.000140
     -2.11600      1.02011     12.22334        -0.000057     -0.001244      0.000925
     -5.83260     -1.31973      7.21964         0.000498     -0.000307      0.000018
     -1.68872      6.00745      7.15326         0.002390     -0.001686      0.002095
      3.40673      1.22238      3.51106         0.001488     -0.001385      0.003125
      3.73268      0.89795      6.57045         0.001952     -0.002237     -0.000917
      4.57396      3.38508      6.99603        -0.000053     -0.000736      0.000188
     -4.59664     -1.82802      8.14738        -0.000350      0.000394      0.001845
     -1.84787     -0.26995      8.20420         0.000280      0.000550      0.002187
     -1.84852     -0.32915     11.35944         0.001388     -0.000570     -0.000062
     -0.64905      5.03192      6.36367         0.001630     -0.001667     -0.000253
     -0.60356      1.97605      6.46458         0.004067     -0.002638      0.002106
     -0.56030      1.98277      3.34923         0.004398     -0.000762     -0.002257
      0.73280     -1.93736      8.23210         0.000181     -0.001406      0.000536
      0.76450     -1.94197     11.44930         0.001112     -0.001298      0.000142
      0.92303     -4.98946      8.31587         0.001516     -0.000839      0.001408
      2.12744      0.27194      3.36380         0.001431      0.001125     -0.001455
      4.97249      1.88317      6.45338         0.001516     -0.000958      0.000116
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27387548 eV

  ML energy  without entropy=     -320.27387548  ML energy(sigma->0) =     -320.27387548

      MLFF:  cpu time      0.0108: real time      0.0119
     LOOP+:  cpu time      0.0108: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.07301786 E(eV): -.32027388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1177  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96409   -14.83240   -12.26413     0.34883    -0.43752     0.33081
  in kB     -27.80710   -29.53618   -24.42191     0.69464    -0.87125     0.65876
  external pressure =      -27.26 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.25 kB
  Total+kin.   -27.807     -29.536     -24.422       0.695      -0.871       0.659
  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)
 -----------------------------------------------------------------------------------
      2.15178      0.27665      6.57102         0.002079     -0.000775      0.002016
     -4.29548      2.30848      9.14125         0.000888     -0.007336     -0.009509
      1.11262     -1.77731      4.83340        -0.024896      0.016638     -0.001611
      0.10739     -1.51283      5.18737        -0.005435      0.008792     -0.001565
      1.07336     -2.18275      3.81718        -0.006550      0.003707     -0.000287
      1.58642     -2.49351      5.51343        -0.009910      0.002430      0.000377
     -5.04921     -1.76049      9.70768        -0.001666      0.000098      0.000522
     -4.19096     -3.36885      7.79490         0.000376      0.000508      0.000911
     -3.33200     -0.84895      7.89334        -0.000284      0.000629      0.002632
     -1.68286      0.08530      9.79158         0.001425      0.001856      0.000626
     -1.71626      1.33440      2.42728         0.000301      0.000153      0.001187
     -1.66112      1.09089      7.34156         0.000196     -0.001299     -0.001187
     -1.05548      1.90260      4.89218         0.007591     -0.005325     -0.000116
     -0.79440      3.53071      6.95655         0.000362     -0.001205     -0.001512
     -0.74221     -1.38037      7.76372        -0.000392     -0.000684      0.002444
     -0.51645     -1.05998     11.93871         0.000733     -0.000573     -0.000294
     -4.60535      1.48772      9.87861         0.008839     -0.001928     -0.000411
      0.78460     -3.49017      7.71596        -0.001358     -0.000960      0.000220
      0.87326      5.53014      6.61604         0.001465     -0.001495     -0.002516
      0.79163      1.11321      3.12027         0.002554      0.001401     -0.008058
      0.85741     -1.86245      9.84242         0.001896     -0.001093      0.000182
      0.90805      1.47194      6.63233         0.002198      0.000240      0.007153
      1.54737     -4.91632      9.80740         0.001873      0.000416      0.000475
      1.91727     -1.09323      7.57233         0.000105     -0.002083     -0.001273
      1.95071     -0.54859      4.84851        -0.005780      0.003552     -0.000142
     -2.11600      1.02009     12.22336        -0.000051     -0.001242      0.000926
     -5.83259     -1.31974      7.21964         0.000497     -0.000307      0.000019
     -1.68868      6.00742      7.15330         0.002387     -0.001688      0.002094
      3.40675      1.22235      3.51112         0.001490     -0.001382      0.003116
      3.73271      0.89792      6.57044         0.001951     -0.002235     -0.000915
      4.57396      3.38506      6.99603        -0.000052     -0.000736      0.000187
     -4.59665     -1.82802      8.14740        -0.000353      0.000389      0.001845
     -1.84786     -0.26995      8.20422         0.000275      0.000552      0.002188
     -1.84851     -0.32916     11.35944         0.001387     -0.000566     -0.000062
     -0.64904      5.03191      6.36367         0.001629     -0.001667     -0.000253
     -0.60352      1.97603      6.46459         0.004065     -0.002641      0.002113
     -0.56026      1.98276      3.34920         0.004398     -0.000769     -0.002256
      0.73280     -1.93738      8.23210         0.000183     -0.001404      0.000534
      0.76451     -1.94199     11.44930         0.001112     -0.001298      0.000139
      0.92305     -4.98946      8.31588         0.001521     -0.000838      0.001407
      2.12745      0.27195      3.36378         0.001435      0.001128     -0.001463
      4.97250      1.88316      6.45338         0.001517     -0.000959      0.000118
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27392997 eV

  ML energy  without entropy=     -320.27392997  ML energy(sigma->0) =     -320.27392997

      MLFF:  cpu time      0.0107: real time      0.0121
     LOOP+:  cpu time      0.0107: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.07465366 E(eV): -.32027393E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1178  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96333   -14.83175   -12.26304     0.34801    -0.43719     0.33030
  in kB     -27.80558   -29.53489   -24.41975     0.69300    -0.87060     0.65773
  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.   -27.805     -29.535     -24.420       0.693      -0.871       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)
 -----------------------------------------------------------------------------------
      2.15180      0.27664      6.57104         0.002079     -0.000772      0.002017
     -4.29546      2.30832      9.14105         0.000890     -0.007349     -0.009506
      1.11207     -1.77695      4.83336        -0.024886      0.016649     -0.001610
      0.10691     -1.51206      5.18723        -0.005431      0.008796     -0.001566
      1.07278     -2.18243      3.81715        -0.006546      0.003708     -0.000286
      1.58555     -2.49330      5.51346        -0.009909      0.002435      0.000378
     -5.04924     -1.76048      9.70769        -0.001665      0.000097      0.000522
     -4.19095     -3.36884      7.79491         0.000372      0.000504      0.000911
     -3.33201     -0.84894      7.89339        -0.000284      0.000624      0.002632
     -1.68284      0.08533      9.79159         0.001419      0.001860      0.000625
     -1.71626      1.33440      2.42730         0.000299      0.000151      0.001190
     -1.66112      1.09087      7.34154         0.000190     -0.001298     -0.001188
     -1.05535      1.90252      4.89218         0.007597     -0.005330     -0.000116
     -0.79439      3.53069      6.95652         0.000363     -0.001205     -0.001513
     -0.74222     -1.38039      7.76376        -0.000391     -0.000681      0.002447
     -0.51644     -1.05999     11.93871         0.000732     -0.000575     -0.000298
     -4.60521      1.48769      9.87860         0.008817     -0.001930     -0.000406
      0.78458     -3.49019      7.71596        -0.001357     -0.000959      0.000219
      0.87329      5.53012      6.61600         0.001462     -0.001491     -0.002514
      0.79167      1.11323      3.12013         0.002554      0.001399     -0.008060
      0.85744     -1.86247      9.84243         0.001900     -0.001093      0.000181
      0.90809      1.47194      6.63245         0.002194      0.000235      0.007162
      1.54740     -4.91631      9.80740         0.001872      0.000413      0.000476
      1.91728     -1.09326      7.57231         0.000106     -0.002086     -0.001275
      1.95062     -0.54853      4.84851        -0.005773      0.003557     -0.000144
     -2.11600      1.02006     12.22337        -0.000045     -0.001240      0.000927
     -5.83258     -1.31974      7.21964         0.000496     -0.000307      0.000020
     -1.68864      6.00739      7.15333         0.002384     -0.001689      0.002093
      3.40678      1.22233      3.51117         0.001492     -0.001380      0.003106
      3.73274      0.89788      6.57042         0.001950     -0.002233     -0.000913
      4.57396      3.38505      6.99604        -0.000051     -0.000736      0.000186
     -4.59665     -1.82801      8.14742        -0.000355      0.000384      0.001844
     -1.84786     -0.26994      8.20424         0.000270      0.000554      0.002188
     -1.84849     -0.32916     11.35944         0.001385     -0.000563     -0.000063
     -0.64902      5.03189      6.36367         0.001628     -0.001666     -0.000253
     -0.60348      1.97600      6.46461         0.004063     -0.002643      0.002119
     -0.56022      1.98275      3.34918         0.004399     -0.000775     -0.002254
      0.73280     -1.93739      8.23211         0.000184     -0.001402      0.000533
      0.76452     -1.94200     11.44930         0.001113     -0.001299      0.000137
      0.92306     -4.98947      8.31590         0.001526     -0.000836      0.001405
      2.12747      0.27196      3.36377         0.001439      0.001131     -0.001470
      4.97252      1.88315      6.45338         0.001517     -0.000960      0.000120
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27398446 eV

  ML energy  without entropy=     -320.27398446  ML energy(sigma->0) =     -320.27398446

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.07628947 E(eV): -.32027398E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1179  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96256   -14.83110   -12.26195     0.34719    -0.43687     0.32977
  in kB     -27.80404   -29.53359   -24.41758     0.69137    -0.86995     0.65669
  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.   -27.804     -29.534     -24.418       0.691      -0.870       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)
 -----------------------------------------------------------------------------------
      2.15182      0.27663      6.57106         0.002080     -0.000770      0.002017
     -4.29544      2.30816      9.14084         0.000893     -0.007362     -0.009504
      1.11153     -1.77659      4.83333        -0.024875      0.016661     -0.001609
      0.10644     -1.51130      5.18710        -0.005427      0.008801     -0.001568
      1.07221     -2.18210      3.81713        -0.006542      0.003710     -0.000286
      1.58469     -2.49309      5.51350        -0.009908      0.002441      0.000380
     -5.04927     -1.76048      9.70770        -0.001665      0.000095      0.000522
     -4.19095     -3.36883      7.79493         0.000368      0.000501      0.000910
     -3.33201     -0.84893      7.89343        -0.000284      0.000620      0.002631
     -1.68281      0.08536      9.79160         0.001413      0.001864      0.000625
     -1.71625      1.33440      2.42732         0.000297      0.000148      0.001192
     -1.66111      1.09085      7.34152         0.000184     -0.001298     -0.001189
     -1.05523      1.90243      4.89218         0.007601     -0.005336     -0.000116
     -0.79439      3.53068      6.95650         0.000365     -0.001205     -0.001513
     -0.74222     -1.38040      7.76380        -0.000391     -0.000678      0.002451
     -0.51643     -1.06000     11.93870         0.000730     -0.000577     -0.000302
     -4.60506      1.48766      9.87859         0.008795     -0.001932     -0.000401
      0.78456     -3.49021      7.71597        -0.001355     -0.000958      0.000219
      0.87331      5.53009      6.61596         0.001460     -0.001486     -0.002513
      0.79171      1.11325      3.12000         0.002555      0.001398     -0.008062
      0.85747     -1.86249      9.84243         0.001904     -0.001093      0.000180
      0.90813      1.47195      6.63256         0.002190      0.000230      0.007172
      1.54743     -4.91630      9.80741         0.001872      0.000410      0.000477
      1.91728     -1.09330      7.57229         0.000108     -0.002088     -0.001277
      1.95052     -0.54848      4.84850        -0.005766      0.003563     -0.000146
     -2.11600      1.02004     12.22339        -0.000040     -0.001238      0.000928
     -5.83257     -1.31975      7.21964         0.000495     -0.000307      0.000021
     -1.68860      6.00736      7.15337         0.002381     -0.001690      0.002091
      3.40680      1.22231      3.51122         0.001494     -0.001377      0.003096
      3.73278      0.89784      6.57041         0.001949     -0.002231     -0.000911
      4.57396      3.38504      6.99604        -0.000051     -0.000736      0.000185
     -4.59665     -1.82801      8.14744        -0.000358      0.000379      0.001844
     -1.84786     -0.26994      8.20426         0.000265      0.000555      0.002189
     -1.84848     -0.32917     11.35944         0.001384     -0.000560     -0.000064
     -0.64901      5.03188      6.36367         0.001627     -0.001666     -0.000253
     -0.60344      1.97598      6.46463         0.004062     -0.002645      0.002124
     -0.56018      1.98275      3.34916         0.004399     -0.000781     -0.002254
      0.73280     -1.93740      8.23211         0.000185     -0.001401      0.000531
      0.76453     -1.94201     11.44930         0.001113     -0.001299      0.000134
      0.92308     -4.98948      8.31591         0.001531     -0.000834      0.001404
      2.12748      0.27197      3.36376         0.001443      0.001135     -0.001477
      4.97253      1.88314      6.45338         0.001518     -0.000961      0.000122
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27403894 eV

  ML energy  without entropy=     -320.27403894  ML energy(sigma->0) =     -320.27403894

      MLFF:  cpu time      0.0100: real time      0.0165
     LOOP+:  cpu time      0.0100: real time      0.0165

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.07792527 E(eV): -.32027404E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1180  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96179   -14.83044   -12.26086     0.34638    -0.43654     0.32925
  in kB     -27.80251   -29.53229   -24.41541     0.68975    -0.86930     0.65565
  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.   -27.802     -29.532     -24.415       0.690      -0.869       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)
 -----------------------------------------------------------------------------------
      2.15184      0.27663      6.57108         0.002080     -0.000769      0.002017
     -4.29542      2.30800      9.14063         0.000894     -0.007375     -0.009501
      1.11099     -1.77623      4.83329        -0.024865      0.016673     -0.001608
      0.10596     -1.51053      5.18696        -0.005423      0.008805     -0.001569
      1.07164     -2.18178      3.81710        -0.006538      0.003711     -0.000285
      1.58382     -2.49288      5.51353        -0.009907      0.002446      0.000381
     -5.04929     -1.76048      9.70770        -0.001665      0.000093      0.000522
     -4.19094     -3.36882      7.79494         0.000364      0.000498      0.000910
     -3.33202     -0.84892      7.89347        -0.000285      0.000615      0.002631
     -1.68279      0.08539      9.79161         0.001408      0.001868      0.000625
     -1.71625      1.33441      2.42734         0.000296      0.000145      0.001195
     -1.66111      1.09083      7.34150         0.000178     -0.001297     -0.001191
     -1.05511      1.90234      4.89217         0.007606     -0.005342     -0.000115
     -0.79438      3.53066      6.95647         0.000367     -0.001206     -0.001513
     -0.74223     -1.38041      7.76384        -0.000390     -0.000675      0.002454
     -0.51642     -1.06001     11.93870         0.000729     -0.000578     -0.000306
     -4.60492      1.48762      9.87859         0.008773     -0.001933     -0.000396
      0.78453     -3.49022      7.71597        -0.001353     -0.000957      0.000218
      0.87334      5.53007      6.61592         0.001457     -0.001482     -0.002511
      0.79176      1.11328      3.11987         0.002555      0.001397     -0.008065
      0.85750     -1.86251      9.84243         0.001908     -0.001093      0.000179
      0.90816      1.47195      6.63268         0.002186      0.000225      0.007181
      1.54746     -4.91629      9.80742         0.001871      0.000407      0.000477
      1.91728     -1.09333      7.57227         0.000110     -0.002090     -0.001279
      1.95043     -0.54842      4.84850        -0.005759      0.003568     -0.000148
     -2.11600      1.02002     12.22340        -0.000034     -0.001236      0.000929
     -5.83257     -1.31975      7.21964         0.000494     -0.000307      0.000022
     -1.68856      6.00734      7.15340         0.002379     -0.001692      0.002090
      3.40682      1.22228      3.51127         0.001496     -0.001375      0.003086
      3.73281      0.89781      6.57039         0.001947     -0.002229     -0.000908
      4.57395      3.38503      6.99604        -0.000050     -0.000736      0.000184
     -4.59666     -1.82801      8.14745        -0.000360      0.000374      0.001843
     -1.84785     -0.26993      8.20428         0.000261      0.000557      0.002189
     -1.84847     -0.32917     11.35944         0.001383     -0.000556     -0.000065
     -0.64899      5.03186      6.36366         0.001626     -0.001666     -0.000254
     -0.60341      1.97595      6.46465         0.004060     -0.002647      0.002129
     -0.56014      1.98274      3.34914         0.004400     -0.000787     -0.002253
      0.73280     -1.93742      8.23212         0.000186     -0.001399      0.000529
      0.76454     -1.94202     11.44930         0.001114     -0.001300      0.000131
      0.92309     -4.98949      8.31592         0.001536     -0.000832      0.001403
      2.12749      0.27198      3.36374         0.001447      0.001138     -0.001484
      4.97255      1.88313      6.45338         0.001518     -0.000962      0.000124
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27409342 eV

  ML energy  without entropy=     -320.27409342  ML energy(sigma->0) =     -320.27409342

      MLFF:  cpu time      0.0107: real time      0.0128
     LOOP+:  cpu time      0.0107: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.07956107 E(eV): -.32027409E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1181  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96101   -14.82979   -12.25977     0.34556    -0.43622     0.32873
  in kB     -27.80096   -29.53098   -24.41323     0.68813    -0.86865     0.65460
  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.   -27.801     -29.531     -24.413       0.688      -0.869       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)
 -----------------------------------------------------------------------------------
      2.15186      0.27662      6.57110         0.002080     -0.000767      0.002018
     -4.29540      2.30785      9.14042         0.000896     -0.007388     -0.009499
      1.11044     -1.77587      4.83326        -0.024855      0.016685     -0.001607
      0.10549     -1.50977      5.18683        -0.005419      0.008810     -0.001571
      1.07107     -2.18146      3.81708        -0.006534      0.003712     -0.000284
      1.58296     -2.49267      5.51356        -0.009906      0.002452      0.000383
     -5.04932     -1.76048      9.70771        -0.001665      0.000092      0.000522
     -4.19094     -3.36881      7.79496         0.000360      0.000495      0.000909
     -3.33202     -0.84891      7.89351        -0.000285      0.000611      0.002630
     -1.68276      0.08542      9.79162         0.001402      0.001872      0.000625
     -1.71624      1.33441      2.42736         0.000294      0.000142      0.001197
     -1.66110      1.09081      7.34148         0.000172     -0.001296     -0.001192
     -1.05498      1.90226      4.89217         0.007611     -0.005347     -0.000113
     -0.79438      3.53064      6.95645         0.000369     -0.001206     -0.001514
     -0.74223     -1.38042      7.76388        -0.000389     -0.000672      0.002457
     -0.51641     -1.06001     11.93869         0.000728     -0.000580     -0.000310
     -4.60477      1.48759      9.87858         0.008752     -0.001935     -0.000390
      0.78451     -3.49024      7.71598        -0.001351     -0.000956      0.000218
      0.87336      5.53004      6.61587         0.001455     -0.001477     -0.002510
      0.79180      1.11330      3.11974         0.002556      0.001396     -0.008067
      0.85753     -1.86253      9.84244         0.001912     -0.001093      0.000178
      0.90820      1.47195      6.63280         0.002183      0.000220      0.007190
      1.54749     -4.91629      9.80743         0.001870      0.000404      0.000478
      1.91728     -1.09336      7.57225         0.000112     -0.002092     -0.001282
      1.95033     -0.54836      4.84850        -0.005752      0.003573     -0.000150
     -2.11600      1.02000     12.22342        -0.000028     -0.001234      0.000930
     -5.83256     -1.31976      7.21964         0.000493     -0.000307      0.000023
     -1.68852      6.00731      7.15343         0.002376     -0.001693      0.002089
      3.40685      1.22226      3.51132         0.001498     -0.001372      0.003077
      3.73284      0.89777      6.57038         0.001946     -0.002227     -0.000906
      4.57395      3.38501      6.99604        -0.000049     -0.000736      0.000183
     -4.59666     -1.82800      8.14747        -0.000363      0.000369      0.001843
     -1.84785     -0.26993      8.20430         0.000256      0.000559      0.002190
     -1.84845     -0.32918     11.35944         0.001381     -0.000553     -0.000065
     -0.64898      5.03185      6.36366         0.001625     -0.001665     -0.000254
     -0.60337      1.97593      6.46467         0.004058     -0.002649      0.002134
     -0.56010      1.98273      3.34912         0.004401     -0.000793     -0.002253
      0.73280     -1.93743      8.23212         0.000187     -0.001398      0.000528
      0.76455     -1.94203     11.44930         0.001115     -0.001300      0.000128
      0.92310     -4.98950      8.31594         0.001540     -0.000830      0.001401
      2.12751      0.27199      3.36373         0.001451      0.001141     -0.001491
      4.97256      1.88313      6.45338         0.001519     -0.000963      0.000126
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27414789 eV

  ML energy  without entropy=     -320.27414789  ML energy(sigma->0) =     -320.27414789

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.08119686 E(eV): -.32027415E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1182  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.96023   -14.82913   -12.25868     0.34476    -0.43589     0.32820
  in kB     -27.79941   -29.52967   -24.41106     0.68652    -0.86800     0.65355
  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.   -27.799     -29.530     -24.411       0.686      -0.868       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)
 -----------------------------------------------------------------------------------
      2.15188      0.27661      6.57112         0.002081     -0.000766      0.002019
     -4.29538      2.30769      9.14022         0.000898     -0.007402     -0.009496
      1.10990     -1.77551      4.83322        -0.024845      0.016697     -0.001606
      0.10501     -1.50900      5.18669        -0.005415      0.008814     -0.001572
      1.07049     -2.18113      3.81705        -0.006530      0.003713     -0.000283
      1.58209     -2.49246      5.51359        -0.009905      0.002457      0.000385
     -5.04935     -1.76048      9.70772        -0.001665      0.000090      0.000522
     -4.19093     -3.36880      7.79497         0.000356      0.000493      0.000909
     -3.33203     -0.84890      7.89356        -0.000285      0.000607      0.002630
     -1.68274      0.08545      9.79163         0.001396      0.001877      0.000625
     -1.71624      1.33441      2.42738         0.000292      0.000139      0.001200
     -1.66110      1.09078      7.34146         0.000166     -0.001296     -0.001193
     -1.05486      1.90217      4.89217         0.007616     -0.005353     -0.000111
     -0.79437      3.53062      6.95642         0.000371     -0.001206     -0.001515
     -0.74224     -1.38043      7.76392        -0.000389     -0.000669      0.002460
     -0.51639     -1.06002     11.93869         0.000726     -0.000582     -0.000314
     -4.60463      1.48756      9.87857         0.008731     -0.001938     -0.000384
      0.78449     -3.49025      7.71598        -0.001349     -0.000956      0.000217
      0.87338      5.53002      6.61583         0.001452     -0.001473     -0.002508
      0.79184      1.11332      3.11961         0.002557      0.001394     -0.008069
      0.85756     -1.86254      9.84244         0.001916     -0.001093      0.000177
      0.90823      1.47196      6.63291         0.002179      0.000216      0.007199
      1.54752     -4.91628      9.80743         0.001870      0.000402      0.000479
      1.91728     -1.09340      7.57223         0.000115     -0.002093     -0.001285
      1.95024     -0.54830      4.84850        -0.005745      0.003579     -0.000151
     -2.11600      1.01998     12.22343        -0.000023     -0.001232      0.000931
     -5.83255     -1.31976      7.21964         0.000491     -0.000307      0.000024
     -1.68848      6.00728      7.15347         0.002373     -0.001695      0.002088
      3.40687      1.22224      3.51137         0.001500     -0.001370      0.003067
      3.73287      0.89773      6.57036         0.001945     -0.002226     -0.000904
      4.57395      3.38500      6.99605        -0.000048     -0.000736      0.000182
     -4.59666     -1.82800      8.14749        -0.000366      0.000364      0.001842
     -1.84785     -0.26992      8.20432         0.000251      0.000560      0.002190
     -1.84844     -0.32919     11.35944         0.001380     -0.000549     -0.000066
     -0.64896      5.03183      6.36366         0.001624     -0.001665     -0.000254
     -0.60333      1.97590      6.46469         0.004055     -0.002652      0.002138
     -0.56005      1.98272      3.34910         0.004401     -0.000799     -0.002253
      0.73281     -1.93744      8.23213         0.000188     -0.001396      0.000526
      0.76456     -1.94205     11.44930         0.001115     -0.001300      0.000125
      0.92312     -4.98950      8.31595         0.001545     -0.000829      0.001400
      2.12752      0.27200      3.36372         0.001455      0.001144     -0.001498
      4.97257      1.88312      6.45338         0.001520     -0.000964      0.000128
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27420237 eV

  ML energy  without entropy=     -320.27420237  ML energy(sigma->0) =     -320.27420237

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.08283266 E(eV): -.32027420E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1183  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95945   -14.82847   -12.25758     0.34395    -0.43556     0.32767
  in kB     -27.79785   -29.52835   -24.40888     0.68492    -0.86735     0.65250
  external pressure =      -27.25 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -27.24 kB
  Total+kin.   -27.798     -29.528     -24.409       0.685      -0.867       0.653
  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)
 -----------------------------------------------------------------------------------
      2.15190      0.27660      6.57114         0.002081     -0.000765      0.002020
     -4.29536      2.30753      9.14001         0.000899     -0.007416     -0.009494
      1.10936     -1.77515      4.83319        -0.024835      0.016709     -0.001605
      0.10454     -1.50824      5.18655        -0.005411      0.008818     -0.001574
      1.06992     -2.18081      3.81703        -0.006527      0.003714     -0.000282
      1.58123     -2.49225      5.51363        -0.009903      0.002462      0.000386
     -5.04938     -1.76048      9.70773        -0.001664      0.000089      0.000522
     -4.19092     -3.36879      7.79499         0.000352      0.000490      0.000909
     -3.33203     -0.84889      7.89360        -0.000286      0.000602      0.002629
     -1.68272      0.08548      9.79164         0.001391      0.001881      0.000624
     -1.71623      1.33441      2.42740         0.000290      0.000137      0.001202
     -1.66110      1.09076      7.34144         0.000160     -0.001295     -0.001194
     -1.05474      1.90208      4.89217         0.007621     -0.005359     -0.000108
     -0.79436      3.53060      6.95640         0.000372     -0.001207     -0.001515
     -0.74225     -1.38044      7.76396        -0.000388     -0.000666      0.002464
     -0.51638     -1.06003     11.93869         0.000725     -0.000583     -0.000319
     -4.60448      1.48753      9.87856         0.008709     -0.001940     -0.000379
      0.78447     -3.49027      7.71598        -0.001347     -0.000955      0.000217
      0.87341      5.52999      6.61579         0.001450     -0.001468     -0.002506
      0.79188      1.11335      3.11948         0.002557      0.001393     -0.008071
      0.85759     -1.86256      9.84244         0.001920     -0.001092      0.000176
      0.90827      1.47196      6.63303         0.002175      0.000211      0.007208
      1.54755     -4.91627      9.80744         0.001869      0.000399      0.000480
      1.91728     -1.09343      7.57221         0.000117     -0.002095     -0.001288
      1.95014     -0.54825      4.84850        -0.005738      0.003584     -0.000153
     -2.11600      1.01996     12.22345        -0.000017     -0.001230      0.000932
     -5.83254     -1.31977      7.21964         0.000490     -0.000307      0.000025
     -1.68844      6.00725      7.15350         0.002370     -0.001696      0.002087
      3.40690      1.22222      3.51142         0.001501     -0.001368      0.003058
      3.73290      0.89770      6.57035         0.001944     -0.002224     -0.000902
      4.57395      3.38499      6.99605        -0.000047     -0.000736      0.000181
     -4.59667     -1.82800      8.14750        -0.000368      0.000360      0.001842
     -1.84785     -0.26992      8.20434         0.000246      0.000562      0.002191
     -1.84843     -0.32919     11.35944         0.001379     -0.000546     -0.000067
     -0.64895      5.03182      6.36366         0.001623     -0.001664     -0.000255
     -0.60329      1.97588      6.46471         0.004053     -0.002654      0.002143
     -0.56001      1.98272      3.34908         0.004402     -0.000805     -0.002253
      0.73281     -1.93746      8.23213         0.000189     -0.001395      0.000525
      0.76457     -1.94206     11.44931         0.001116     -0.001301      0.000122
      0.92313     -4.98951      8.31596         0.001550     -0.000827      0.001398
      2.12753      0.27201      3.36370         0.001459      0.001148     -0.001505
      4.97259      1.88311      6.45338         0.001520     -0.000965      0.000131
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27425684 eV

  ML energy  without entropy=     -320.27425684  ML energy(sigma->0) =     -320.27425684

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.08446846 E(eV): -.32027426E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1184  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95867   -14.82780   -12.25649     0.34315    -0.43523     0.32714
  in kB     -27.79629   -29.52703   -24.40669     0.68332    -0.86669     0.65145
  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.   -27.796     -29.527     -24.407       0.683      -0.867       0.651
  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)
 -----------------------------------------------------------------------------------
      2.15192      0.27660      6.57116         0.002081     -0.000764      0.002021
     -4.29534      2.30737      9.13980         0.000900     -0.007430     -0.009493
      1.10882     -1.77478      4.83315        -0.024825      0.016721     -0.001604
      0.10406     -1.50747      5.18642        -0.005407      0.008823     -0.001575
      1.06935     -2.18049      3.81700        -0.006523      0.003716     -0.000282
      1.58037     -2.49204      5.51366        -0.009902      0.002468      0.000388
     -5.04940     -1.76047      9.70774        -0.001664      0.000087      0.000522
     -4.19092     -3.36879      7.79500         0.000348      0.000487      0.000908
     -3.33204     -0.84888      7.89364        -0.000286      0.000598      0.002628
     -1.68269      0.08551      9.79165         0.001385      0.001885      0.000624
     -1.71623      1.33442      2.42742         0.000289      0.000134      0.001204
     -1.66109      1.09074      7.34142         0.000155     -0.001295     -0.001196
     -1.05461      1.90199      4.89217         0.007626     -0.005365     -0.000106
     -0.79436      3.53058      6.95637         0.000374     -0.001207     -0.001516
     -0.74225     -1.38045      7.76400        -0.000387     -0.000663      0.002467
     -0.51637     -1.06004     11.93868         0.000723     -0.000585     -0.000323
     -4.60434      1.48750      9.87856         0.008688     -0.001943     -0.000373
      0.78445     -3.49028      7.71599        -0.001345     -0.000954      0.000216
      0.87343      5.52997      6.61575         0.001447     -0.001464     -0.002505
      0.79192      1.11337      3.11934         0.002558      0.001392     -0.008073
      0.85762     -1.86258      9.84244         0.001923     -0.001092      0.000175
      0.90831      1.47197      6.63315         0.002171      0.000206      0.007217
      1.54758     -4.91627      9.80745         0.001868      0.000396      0.000480
      1.91729     -1.09347      7.57219         0.000119     -0.002096     -0.001291
      1.95005     -0.54819      4.84849        -0.005731      0.003589     -0.000155
     -2.11601      1.01994     12.22347        -0.000012     -0.001228      0.000933
     -5.83253     -1.31977      7.21964         0.000489     -0.000307      0.000026
     -1.68841      6.00723      7.15354         0.002368     -0.001698      0.002086
      3.40692      1.22219      3.51147         0.001503     -0.001365      0.003048
      3.73294      0.89766      6.57033         0.001943     -0.002222     -0.000900
      4.57395      3.38498      6.99605        -0.000046     -0.000736      0.000181
     -4.59667     -1.82799      8.14752        -0.000371      0.000355      0.001841
     -1.84784     -0.26991      8.20436         0.000241      0.000564      0.002192
     -1.84842     -0.32920     11.35944         0.001377     -0.000542     -0.000067
     -0.64893      5.03180      6.36366         0.001622     -0.001664     -0.000255
     -0.60325      1.97585      6.46473         0.004051     -0.002656      0.002147
     -0.55997      1.98271      3.34906         0.004403     -0.000811     -0.002253
      0.73281     -1.93747      8.23214         0.000191     -0.001393      0.000523
      0.76458     -1.94207     11.44931         0.001117     -0.001301      0.000119
      0.92315     -4.98952      8.31598         0.001554     -0.000825      0.001397
      2.12755      0.27202      3.36369         0.001463      0.001151     -0.001511
      4.97260      1.88310      6.45339         0.001521     -0.000966      0.000133
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27431131 eV

  ML energy  without entropy=     -320.27431131  ML energy(sigma->0) =     -320.27431131

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.08610426 E(eV): -.32027431E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1185  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95788   -14.82714   -12.25539     0.34235    -0.43491     0.32661
  in kB     -27.79472   -29.52570   -24.40451     0.68173    -0.86604     0.65039
  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.   -27.795     -29.526     -24.404       0.682      -0.866       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)
 -----------------------------------------------------------------------------------
      2.15194      0.27659      6.57118         0.002082     -0.000763      0.002022
     -4.29532      2.30721      9.13960         0.000901     -0.007445     -0.009491
      1.10828     -1.77442      4.83312        -0.024816      0.016733     -0.001603
      0.10359     -1.50670      5.18628        -0.005403      0.008827     -0.001576
      1.06878     -2.18016      3.81698        -0.006520      0.003717     -0.000281
      1.57950     -2.49182      5.51369        -0.009901      0.002473      0.000390
     -5.04943     -1.76047      9.70775        -0.001664      0.000086      0.000522
     -4.19091     -3.36878      7.79502         0.000344      0.000484      0.000908
     -3.33204     -0.84887      7.89369        -0.000287      0.000594      0.002628
     -1.68267      0.08554      9.79166         0.001380      0.001889      0.000624
     -1.71622      1.33442      2.42744         0.000287      0.000131      0.001207
     -1.66109      1.09072      7.34140         0.000149     -0.001294     -0.001197
     -1.05449      1.90191      4.89217         0.007632     -0.005371     -0.000103
     -0.79435      3.53056      6.95635         0.000376     -0.001207     -0.001517
     -0.74226     -1.38047      7.76404        -0.000386     -0.000660      0.002470
     -0.51636     -1.06005     11.93868         0.000722     -0.000587     -0.000327
     -4.60419      1.48747      9.87855         0.008668     -0.001946     -0.000367
      0.78442     -3.49030      7.71599        -0.001344     -0.000953      0.000215
      0.87346      5.52994      6.61571         0.001445     -0.001459     -0.002503
      0.79196      1.11339      3.11921         0.002559      0.001391     -0.008076
      0.85765     -1.86260      9.84245         0.001927     -0.001092      0.000174
      0.90834      1.47197      6.63326         0.002168      0.000202      0.007226
      1.54761     -4.91626      9.80746         0.001868      0.000394      0.000481
      1.91729     -1.09350      7.57216         0.000121     -0.002097     -0.001293
      1.94995     -0.54813      4.84849        -0.005724      0.003594     -0.000157
     -2.11601      1.01992     12.22348        -0.000006     -0.001226      0.000934
     -5.83252     -1.31978      7.21964         0.000488     -0.000307      0.000027
     -1.68837      6.00720      7.15357         0.002365     -0.001700      0.002085
      3.40695      1.22217      3.51153         0.001505     -0.001363      0.003039
      3.73297      0.89762      6.57032         0.001943     -0.002220     -0.000898
      4.57395      3.38497      6.99606        -0.000045     -0.000735      0.000180
     -4.59667     -1.82799      8.14754        -0.000373      0.000350      0.001841
     -1.84784     -0.26990      8.20438         0.000237      0.000566      0.002192
     -1.84840     -0.32920     11.35944         0.001376     -0.000539     -0.000068
     -0.64892      5.03178      6.36365         0.001620     -0.001664     -0.000255
     -0.60322      1.97583      6.46475         0.004049     -0.002658      0.002151
     -0.55993      1.98270      3.34904         0.004403     -0.000817     -0.002253
      0.73281     -1.93748      8.23214         0.000192     -0.001391      0.000522
      0.76459     -1.94208     11.44931         0.001117     -0.001301      0.000117
      0.92316     -4.98953      8.31599         0.001559     -0.000823      0.001396
      2.12756      0.27203      3.36367         0.001467      0.001154     -0.001518
      4.97262      1.88309      6.45339         0.001522     -0.000966      0.000134
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27436578 eV

  ML energy  without entropy=     -320.27436578  ML energy(sigma->0) =     -320.27436578

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.08774005 E(eV): -.32027437E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1186  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95709   -14.82647   -12.25429     0.34155    -0.43458     0.32608
  in kB     -27.79315   -29.52437   -24.40232     0.68014    -0.86539     0.64933
  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.   -27.793     -29.524     -24.402       0.680      -0.865       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)
 -----------------------------------------------------------------------------------
      2.15196      0.27658      6.57120         0.002082     -0.000762      0.002023
     -4.29530      2.30705      9.13939         0.000902     -0.007459     -0.009489
      1.10773     -1.77406      4.83308        -0.024806      0.016745     -0.001602
      0.10312     -1.50593      5.18614        -0.005399      0.008831     -0.001578
      1.06821     -2.17984      3.81695        -0.006516      0.003718     -0.000280
      1.57864     -2.49161      5.51373        -0.009900      0.002479      0.000391
     -5.04946     -1.76047      9.70776        -0.001664      0.000085      0.000522
     -4.19090     -3.36877      7.79503         0.000340      0.000481      0.000908
     -3.33205     -0.84886      7.89373        -0.000287      0.000590      0.002627
     -1.68265      0.08557      9.79167         0.001374      0.001893      0.000624
     -1.71622      1.33442      2.42746         0.000286      0.000128      0.001209
     -1.66109      1.09070      7.34138         0.000144     -0.001294     -0.001198
     -1.05436      1.90182      4.89216         0.007637     -0.005377     -0.000102
     -0.79435      3.53054      6.95632         0.000378     -0.001208     -0.001518
     -0.74227     -1.38048      7.76408        -0.000386     -0.000657      0.002473
     -0.51635     -1.06006     11.93867         0.000720     -0.000588     -0.000331
     -4.60405      1.48744      9.87855         0.008647     -0.001949     -0.000361
      0.78440     -3.49032      7.71599        -0.001342     -0.000952      0.000215
      0.87348      5.52992      6.61567         0.001443     -0.001455     -0.002502
      0.79201      1.11341      3.11908         0.002559      0.001389     -0.008078
      0.85769     -1.86262      9.84245         0.001931     -0.001092      0.000172
      0.90838      1.47197      6.63338         0.002164      0.000197      0.007235
      1.54765     -4.91625      9.80747         0.001867      0.000391      0.000481
      1.91729     -1.09353      7.57214         0.000122     -0.002098     -0.001296
      1.94986     -0.54807      4.84849        -0.005718      0.003600     -0.000159
     -2.11601      1.01990     12.22350        -0.000001     -0.001224      0.000935
     -5.83252     -1.31978      7.21964         0.000487     -0.000307      0.000028
     -1.68833      6.00717      7.15361         0.002362     -0.001702      0.002084
      3.40697      1.22215      3.51158         0.001507     -0.001360      0.003030
      3.73300      0.89759      6.57030         0.001942     -0.002218     -0.000896
      4.57395      3.38495      6.99606        -0.000045     -0.000735      0.000179
     -4.59668     -1.82799      8.14756        -0.000376      0.000346      0.001840
     -1.84784     -0.26990      8.20440         0.000232      0.000568      0.002193
     -1.84839     -0.32921     11.35944         0.001375     -0.000535     -0.000068
     -0.64890      5.03177      6.36365         0.001619     -0.001663     -0.000255
     -0.60318      1.97581      6.46477         0.004047     -0.002660      0.002155
     -0.55989      1.98270      3.34902         0.004404     -0.000823     -0.002252
      0.73281     -1.93750      8.23215         0.000194     -0.001390      0.000520
      0.76460     -1.94209     11.44931         0.001118     -0.001301      0.000114
      0.92317     -4.98954      8.31600         0.001563     -0.000821      0.001394
      2.12757      0.27204      3.36366         0.001471      0.001157     -0.001525
      4.97263      1.88308      6.45339         0.001523     -0.000967      0.000136
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27442025 eV

  ML energy  without entropy=     -320.27442025  ML energy(sigma->0) =     -320.27442025

      MLFF:  cpu time      0.0100: real time      0.0215
     LOOP+:  cpu time      0.0100: real time      0.0215

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.08937585 E(eV): -.32027442E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1187  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95629   -14.82580   -12.25319     0.34076    -0.43425     0.32555
  in kB     -27.79157   -29.52304   -24.40012     0.67856    -0.86473     0.64827
  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.   -27.791     -29.523     -24.400       0.678      -0.865       0.648
  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)
 -----------------------------------------------------------------------------------
      2.15198      0.27657      6.57122         0.002083     -0.000761      0.002024
     -4.29528      2.30688      9.13918         0.000902     -0.007474     -0.009488
      1.10719     -1.77369      4.83305        -0.024797      0.016757     -0.001600
      0.10265     -1.50517      5.18601        -0.005395      0.008836     -0.001579
      1.06764     -2.17952      3.81693        -0.006513      0.003719     -0.000279
      1.57778     -2.49140      5.51376        -0.009899      0.002484      0.000393
     -5.04948     -1.76047      9.70776        -0.001664      0.000084      0.000522
     -4.19090     -3.36876      7.79505         0.000336      0.000478      0.000907
     -3.33205     -0.84885      7.89377        -0.000287      0.000585      0.002627
     -1.68263      0.08560      9.79168         0.001368      0.001897      0.000624
     -1.71621      1.33442      2.42748         0.000284      0.000126      0.001211
     -1.66109      1.09068      7.34136         0.000138     -0.001293     -0.001199
     -1.05424      1.90173      4.89216         0.007642     -0.005383     -0.000100
     -0.79434      3.53052      6.95630         0.000379     -0.001208     -0.001519
     -0.74227     -1.38049      7.76412        -0.000385     -0.000654      0.002476
     -0.51633     -1.06007     11.93867         0.000719     -0.000590     -0.000335
     -4.60391      1.48740      9.87854         0.008626     -0.001952     -0.000355
      0.78438     -3.49033      7.71600        -0.001340     -0.000950      0.000214
      0.87350      5.52990      6.61563         0.001440     -0.001450     -0.002500
      0.79205      1.11344      3.11895         0.002560      0.001388     -0.008080
      0.85772     -1.86263      9.84245         0.001935     -0.001092      0.000171
      0.90841      1.47198      6.63350         0.002161      0.000193      0.007244
      1.54768     -4.91625      9.80747         0.001867      0.000389      0.000482
      1.91729     -1.09357      7.57212         0.000124     -0.002099     -0.001299
      1.94976     -0.54801      4.84849        -0.005711      0.003605     -0.000161
     -2.11601      1.01988     12.22351         0.000004     -0.001222      0.000936
     -5.83251     -1.31979      7.21964         0.000486     -0.000307      0.000029
     -1.68829      6.00714      7.15364         0.002359     -0.001703      0.002084
      3.40699      1.22213      3.51163         0.001509     -0.001358      0.003021
      3.73303      0.89755      6.57029         0.001941     -0.002216     -0.000894
      4.57395      3.38494      6.99606        -0.000044     -0.000735      0.000178
     -4.59668     -1.82798      8.14757        -0.000378      0.000341      0.001840
     -1.84784     -0.26989      8.20442         0.000227      0.000570      0.002194
     -1.84838     -0.32921     11.35944         0.001374     -0.000532     -0.000069
     -0.64889      5.03175      6.36365         0.001618     -0.001663     -0.000256
     -0.60314      1.97578      6.46479         0.004045     -0.002662      0.002159
     -0.55985      1.98269      3.34899         0.004404     -0.000829     -0.002252
      0.73281     -1.93751      8.23215         0.000196     -0.001388      0.000518
      0.76461     -1.94211     11.44931         0.001119     -0.001301      0.000112
      0.92319     -4.98954      8.31602         0.001568     -0.000820      0.001393
      2.12759      0.27205      3.36365         0.001475      0.001160     -0.001532
      4.97264      1.88307      6.45339         0.001523     -0.000968      0.000138
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27447472 eV

  ML energy  without entropy=     -320.27447472  ML energy(sigma->0) =     -320.27447472

      MLFF:  cpu time      0.0101: real time      0.0189
     LOOP+:  cpu time      0.0101: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.09101166 E(eV): -.32027447E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1188  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95550   -14.82513   -12.25209     0.33997    -0.43392     0.32501
  in kB     -27.78998   -29.52170   -24.39793     0.67699    -0.86408     0.64721
  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.   -27.790     -29.522     -24.398       0.677      -0.864       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)
 -----------------------------------------------------------------------------------
      2.15200      0.27657      6.57124         0.002084     -0.000760      0.002025
     -4.29526      2.30672      9.13898         0.000903     -0.007490     -0.009487
      1.10665     -1.77333      4.83301        -0.024788      0.016769     -0.001599
      0.10217     -1.50440      5.18587        -0.005391      0.008840     -0.001580
      1.06707     -2.17919      3.81690        -0.006510      0.003721     -0.000278
      1.57691     -2.49118      5.51379        -0.009898      0.002489      0.000394
     -5.04951     -1.76047      9.70777        -0.001664      0.000083      0.000521
     -4.19089     -3.36875      7.79506         0.000332      0.000475      0.000907
     -3.33205     -0.84884      7.89382        -0.000288      0.000581      0.002626
     -1.68260      0.08563      9.79169         0.001363      0.001901      0.000624
     -1.71621      1.33443      2.42750         0.000283      0.000123      0.001213
     -1.66108      1.09066      7.34134         0.000133     -0.001293     -0.001200
     -1.05411      1.90165      4.89216         0.007647     -0.005389     -0.000099
     -0.79433      3.53050      6.95627         0.000381     -0.001208     -0.001519
     -0.74228     -1.38050      7.76416        -0.000384     -0.000651      0.002480
     -0.51632     -1.06008     11.93866         0.000718     -0.000591     -0.000339
     -4.60376      1.48737      9.87853         0.008606     -0.001955     -0.000348
      0.78436     -3.49035      7.71600        -0.001338     -0.000949      0.000214
      0.87353      5.52987      6.61559         0.001438     -0.001446     -0.002499
      0.79209      1.11346      3.11882         0.002560      0.001387     -0.008082
      0.85775     -1.86265      9.84246         0.001938     -0.001091      0.000170
      0.90845      1.47198      6.63362         0.002157      0.000188      0.007252
      1.54771     -4.91624      9.80748         0.001866      0.000386      0.000483
      1.91729     -1.09360      7.57210         0.000125     -0.002100     -0.001302
      1.94967     -0.54795      4.84848        -0.005705      0.003610     -0.000162
     -2.11601      1.01986     12.22353         0.000009     -0.001220      0.000937
     -5.83250     -1.31979      7.21964         0.000485     -0.000307      0.000030
     -1.68825      6.00712      7.15367         0.002357     -0.001705      0.002083
      3.40702      1.22210      3.51168         0.001511     -0.001356      0.003012
      3.73306      0.89752      6.57027         0.001940     -0.002214     -0.000893
      4.57395      3.38493      6.99607        -0.000043     -0.000735      0.000177
     -4.59668     -1.82798      8.14759        -0.000381      0.000337      0.001840
     -1.84783     -0.26989      8.20444         0.000222      0.000572      0.002194
     -1.84836     -0.32922     11.35944         0.001372     -0.000529     -0.000070
     -0.64887      5.03174      6.36365         0.001617     -0.001663     -0.000256
     -0.60310      1.97576      6.46481         0.004043     -0.002664      0.002163
     -0.55981      1.98268      3.34897         0.004405     -0.000835     -0.002251
      0.73282     -1.93752      8.23216         0.000198     -0.001386      0.000516
      0.76462     -1.94212     11.44931         0.001119     -0.001301      0.000109
      0.92320     -4.98955      8.31603         0.001572     -0.000818      0.001392
      2.12760      0.27206      3.36363         0.001479      0.001163     -0.001538
      4.97266      1.88306      6.45339         0.001524     -0.000969      0.000140
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27452919 eV

  ML energy  without entropy=     -320.27452919  ML energy(sigma->0) =     -320.27452919

      MLFF:  cpu time      0.0101: real time      0.0156
     LOOP+:  cpu time      0.0101: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.09264746 E(eV): -.32027453E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1189  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95471   -14.82447   -12.25102     0.33917    -0.43356     0.32450
  in kB     -27.78842   -29.52039   -24.39581     0.67539    -0.86337     0.64619
  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.   -27.788     -29.520     -24.396       0.675      -0.863       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)
 -----------------------------------------------------------------------------------
      2.15202      0.27656      6.57126         0.002088     -0.000754      0.002019
     -4.29524      2.30656      9.13877         0.000903     -0.007505     -0.009486
      1.10611     -1.77297      4.83298        -0.024779      0.016781     -0.001598
      0.10170     -1.50363      5.18573        -0.005387      0.008844     -0.001581
      1.06650     -2.17887      3.81688        -0.006506      0.003722     -0.000277
      1.57605     -2.49097      5.51383        -0.009901      0.002490      0.000402
     -5.04954     -1.76047      9.70778        -0.001663      0.000082      0.000521
     -4.19089     -3.36875      7.79508         0.000329      0.000472      0.000907
     -3.33206     -0.84883      7.89386        -0.000288      0.000577      0.002626
     -1.68258      0.08566      9.79170         0.001357      0.001905      0.000624
     -1.71620      1.33443      2.42752         0.000282      0.000120      0.001215
     -1.66108      1.09064      7.34132         0.000127     -0.001293     -0.001201
     -1.05399      1.90156      4.89216         0.007652     -0.005395     -0.000098
     -0.79433      3.53048      6.95625         0.000383     -0.001208     -0.001520
     -0.74229     -1.38051      7.76420        -0.000383     -0.000649      0.002483
     -0.51631     -1.06009     11.93866         0.000717     -0.000593     -0.000343
     -4.60362      1.48734      9.87853         0.008586     -0.001959     -0.000342
      0.78433     -3.49036      7.71600        -0.001337     -0.000948      0.000213
      0.87355      5.52985      6.61555         0.001436     -0.001442     -0.002498
      0.79213      1.11348      3.11869         0.002561      0.001386     -0.008085
      0.85778     -1.86267      9.84246         0.001942     -0.001091      0.000169
      0.90848      1.47199      6.63373         0.002154      0.000183      0.007261
      1.54774     -4.91623      9.80749         0.001865      0.000384      0.000483
      1.91730     -1.09364      7.57208         0.000126     -0.002102     -0.001304
      1.94958     -0.54790      4.84848        -0.005698      0.003615     -0.000164
     -2.11601      1.01984     12.22354         0.000015     -0.001218      0.000939
     -5.83249     -1.31980      7.21964         0.000484     -0.000307      0.000031
     -1.68821      6.00709      7.15371         0.002354     -0.001707      0.002082
      3.40704      1.22208      3.51173         0.001513     -0.001353      0.003003
      3.73310      0.89748      6.57026         0.001939     -0.002212     -0.000891
      4.57395      3.38492      6.99607        -0.000042     -0.000734      0.000176
     -4.59669     -1.82798      8.14761        -0.000383      0.000333      0.001839
     -1.84783     -0.26988      8.20446         0.000218      0.000574      0.002195
     -1.84835     -0.32922     11.35944         0.001371     -0.000525     -0.000070
     -0.64885      5.03172      6.36364         0.001616     -0.001663     -0.000256
     -0.60307      1.97573      6.46483         0.004041     -0.002666      0.002167
     -0.55977      1.98267      3.34895         0.004405     -0.000840     -0.002250
      0.73282     -1.93753      8.23216         0.000200     -0.001384      0.000515
      0.76463     -1.94213     11.44931         0.001120     -0.001301      0.000106
      0.92322     -4.98956      8.31604         0.001577     -0.000816      0.001390
      2.12761      0.27207      3.36362         0.001483      0.001166     -0.001545
      4.97267      1.88305      6.45339         0.001524     -0.000969      0.000142
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27458366 eV

  ML energy  without entropy=     -320.27458366  ML energy(sigma->0) =     -320.27458366

      MLFF:  cpu time      0.0101: real time      0.0189
     LOOP+:  cpu time      0.0101: real time      0.0189

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.09428327 E(eV): -.32027458E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1190  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95391   -14.82379   -12.24991     0.33838    -0.43323     0.32396
  in kB     -27.78682   -29.51905   -24.39361     0.67383    -0.86271     0.64512
  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.   -27.787     -29.519     -24.394       0.674      -0.863       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)
 -----------------------------------------------------------------------------------
      2.15204      0.27655      6.57128         0.002088     -0.000753      0.002020
     -4.29523      2.30640      9.13856         0.000903     -0.007521     -0.009485
      1.10557     -1.77260      4.83294        -0.024769      0.016791     -0.001595
      0.10123     -1.50286      5.18560        -0.005384      0.008849     -0.001582
      1.06593     -2.17855      3.81685        -0.006503      0.003723     -0.000276
      1.57519     -2.49075      5.51386        -0.009900      0.002497      0.000402
     -5.04957     -1.76047      9.70779        -0.001663      0.000081      0.000521
     -4.19088     -3.36874      7.79509         0.000325      0.000469      0.000907
     -3.33206     -0.84882      7.89390        -0.000288      0.000573      0.002625
     -1.68256      0.08569      9.79171         0.001352      0.001909      0.000624
     -1.71620      1.33443      2.42754         0.000280      0.000117      0.001217
     -1.66108      1.09061      7.34130         0.000122     -0.001292     -0.001202
     -1.05387      1.90147      4.89216         0.007658     -0.005401     -0.000098
     -0.79432      3.53046      6.95622         0.000384     -0.001208     -0.001521
     -0.74229     -1.38052      7.76424        -0.000382     -0.000646      0.002486
     -0.51630     -1.06010     11.93865         0.000715     -0.000594     -0.000347
     -4.60348      1.48731      9.87852         0.008566     -0.001963     -0.000335
      0.78431     -3.49038      7.71601        -0.001335     -0.000947      0.000213
      0.87357      5.52982      6.61551         0.001434     -0.001437     -0.002496
      0.79217      1.11351      3.11855         0.002561      0.001385     -0.008087
      0.85781     -1.86269      9.84246         0.001946     -0.001091      0.000168
      0.90852      1.47199      6.63385         0.002150      0.000179      0.007269
      1.54777     -4.91623      9.80750         0.001865      0.000381      0.000484
      1.91730     -1.09367      7.57206         0.000127     -0.002103     -0.001307
      1.94948     -0.54784      4.84848        -0.005692      0.003620     -0.000166
     -2.11601      1.01982     12.22356         0.000020     -0.001216      0.000940
     -5.83248     -1.31980      7.21964         0.000483     -0.000306      0.000032
     -1.68817      6.00706      7.15374         0.002352     -0.001709      0.002081
      3.40707      1.22206      3.51178         0.001515     -0.001351      0.002994
      3.73313      0.89744      6.57024         0.001938     -0.002210     -0.000889
      4.57395      3.38491      6.99607        -0.000041     -0.000734      0.000175
     -4.59669     -1.82797      8.14762        -0.000386      0.000328      0.001839
     -1.84783     -0.26988      8.20448         0.000213      0.000576      0.002195
     -1.84834     -0.32923     11.35944         0.001370     -0.000522     -0.000071
     -0.64884      5.03171      6.36364         0.001615     -0.001662     -0.000256
     -0.60303      1.97571      6.46485         0.004039     -0.002668      0.002172
     -0.55973      1.98267      3.34893         0.004405     -0.000846     -0.002249
      0.73282     -1.93755      8.23217         0.000202     -0.001381      0.000513
      0.76464     -1.94214     11.44931         0.001121     -0.001301      0.000104
      0.92323     -4.98957      8.31605         0.001581     -0.000814      0.001389
      2.12763      0.27208      3.36360         0.001487      0.001169     -0.001551
      4.97269      1.88304      6.45339         0.001525     -0.000970      0.000143
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27463814 eV

  ML energy  without entropy=     -320.27463814  ML energy(sigma->0) =     -320.27463814

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.09591910 E(eV): -.32027464E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1191  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95311   -14.82312   -12.24881     0.33760    -0.43290     0.32343
  in kB     -27.78522   -29.51770   -24.39140     0.67228    -0.86205     0.64405
  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.   -27.785     -29.518     -24.391       0.672      -0.862       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)
 -----------------------------------------------------------------------------------
      2.15206      0.27655      6.57130         0.002089     -0.000752      0.002022
     -4.29521      2.30624      9.13836         0.000903     -0.007537     -0.009484
      1.10503     -1.77224      4.83291        -0.024760      0.016802     -0.001591
      0.10076     -1.50209      5.18546        -0.005380      0.008854     -0.001584
      1.06537     -2.17822      3.81683        -0.006500      0.003725     -0.000275
      1.57432     -2.49054      5.51389        -0.009900      0.002505      0.000402
     -5.04959     -1.76046      9.70780        -0.001663      0.000080      0.000521
     -4.19088     -3.36873      7.79511         0.000321      0.000467      0.000907
     -3.33207     -0.84881      7.89394        -0.000289      0.000568      0.002625
     -1.68253      0.08572      9.79172         0.001346      0.001913      0.000624
     -1.71619      1.33443      2.42756         0.000279      0.000115      0.001219
     -1.66108      1.09059      7.34129         0.000117     -0.001292     -0.001204
     -1.05374      1.90138      4.89215         0.007663     -0.005408     -0.000097
     -0.79432      3.53044      6.95620         0.000386     -0.001209     -0.001522
     -0.74230     -1.38053      7.76428        -0.000381     -0.000643      0.002489
     -0.51629     -1.06011     11.93864         0.000714     -0.000596     -0.000351
     -4.60334      1.48728      9.87851         0.008546     -0.001967     -0.000329
      0.78429     -3.49039      7.71601        -0.001333     -0.000946      0.000212
      0.87360      5.52980      6.61546         0.001431     -0.001433     -0.002495
      0.79221      1.11353      3.11842         0.002562      0.001384     -0.008089
      0.85784     -1.86270      9.84246         0.001950     -0.001090      0.000167
      0.90856      1.47199      6.63397         0.002147      0.000174      0.007277
      1.54780     -4.91622      9.80750         0.001864      0.000379      0.000484
      1.91730     -1.09370      7.57204         0.000128     -0.002104     -0.001310
      1.94939     -0.54778      4.84848        -0.005686      0.003625     -0.000167
     -2.11601      1.01980     12.22357         0.000025     -0.001214      0.000940
     -5.83248     -1.31981      7.21964         0.000483     -0.000306      0.000033
     -1.68813      6.00703      7.15378         0.002349     -0.001711      0.002081
      3.40709      1.22204      3.51183         0.001516     -0.001349      0.002985
      3.73316      0.89741      6.57023         0.001938     -0.002208     -0.000887
      4.57395      3.38489      6.99607        -0.000040     -0.000734      0.000174
     -4.59669     -1.82797      8.14764        -0.000388      0.000324      0.001839
     -1.84783     -0.26987      8.20450         0.000209      0.000578      0.002196
     -1.84833     -0.32923     11.35944         0.001368     -0.000519     -0.000072
     -0.64882      5.03169      6.36364         0.001614     -0.001662     -0.000256
     -0.60299      1.97568      6.46487         0.004037     -0.002670      0.002176
     -0.55969      1.98266      3.34891         0.004406     -0.000852     -0.002248
      0.73282     -1.93756      8.23217         0.000204     -0.001379      0.000511
      0.76465     -1.94215     11.44932         0.001122     -0.001301      0.000101
      0.92325     -4.98957      8.31607         0.001586     -0.000813      0.001387
      2.12764      0.27209      3.36359         0.001491      0.001172     -0.001558
      4.97270      1.88304      6.45339         0.001526     -0.000970      0.000145
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27469261 eV

  ML energy  without entropy=     -320.27469261  ML energy(sigma->0) =     -320.27469261

      MLFF:  cpu time      0.0102: real time      0.0136
     LOOP+:  cpu time      0.0102: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.09755493 E(eV): -.32027469E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1192  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95230   -14.82244   -12.24770     0.33683    -0.43257     0.32289
  in kB     -27.78362   -29.51635   -24.38920     0.67073    -0.86138     0.64297
  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.   -27.783     -29.516     -24.389       0.671      -0.861       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)
 -----------------------------------------------------------------------------------
      2.15208      0.27654      6.57132         0.002089     -0.000751      0.002023
     -4.29519      2.30608      9.13815         0.000903     -0.007553     -0.009483
      1.10449     -1.77188      4.83287        -0.024752      0.016813     -0.001589
      0.10029     -1.50132      5.18532        -0.005376      0.008858     -0.001585
      1.06480     -2.17790      3.81680        -0.006497      0.003726     -0.000274
      1.57346     -2.49032      5.51393        -0.009899      0.002512      0.000402
     -5.04962     -1.76046      9.70781        -0.001663      0.000080      0.000521
     -4.19087     -3.36872      7.79512         0.000317      0.000464      0.000907
     -3.33207     -0.84880      7.89399        -0.000289      0.000564      0.002624
     -1.68251      0.08575      9.79173         0.001341      0.001917      0.000624
     -1.71619      1.33443      2.42758         0.000278      0.000112      0.001221
     -1.66107      1.09057      7.34127         0.000112     -0.001291     -0.001205
     -1.05362      1.90130      4.89215         0.007668     -0.005414     -0.000097
     -0.79431      3.53042      6.95617         0.000388     -0.001209     -0.001523
     -0.74230     -1.38054      7.76432        -0.000380     -0.000640      0.002492
     -0.51628     -1.06012     11.93864         0.000713     -0.000597     -0.000354
     -4.60319      1.48724      9.87851         0.008527     -0.001971     -0.000322
      0.78427     -3.49041      7.71601        -0.001332     -0.000945      0.000212
      0.87362      5.52978      6.61542         0.001429     -0.001429     -0.002493
      0.79226      1.11355      3.11829         0.002563      0.001382     -0.008091
      0.85787     -1.86272      9.84247         0.001953     -0.001090      0.000166
      0.90859      1.47200      6.63409         0.002144      0.000170      0.007285
      1.54783     -4.91621      9.80751         0.001864      0.000377      0.000485
      1.91730     -1.09374      7.57202         0.000129     -0.002104     -0.001312
      1.94930     -0.54772      4.84847        -0.005680      0.003629     -0.000169
     -2.11601      1.01978     12.22359         0.000030     -0.001212      0.000941
     -5.83247     -1.31981      7.21964         0.000482     -0.000306      0.000034
     -1.68809      6.00700      7.15381         0.002346     -0.001713      0.002080
      3.40712      1.22201      3.51188         0.001518     -0.001346      0.002976
      3.73319      0.89737      6.57021         0.001937     -0.002206     -0.000885
      4.57395      3.38488      6.99608        -0.000039     -0.000734      0.000173
     -4.59670     -1.82797      8.14766        -0.000390      0.000320      0.001839
     -1.84783     -0.26987      8.20452         0.000205      0.000579      0.002197
     -1.84831     -0.32924     11.35943         0.001367     -0.000515     -0.000072
     -0.64881      5.03168      6.36364         0.001613     -0.001662     -0.000257
     -0.60295      1.97566      6.46489         0.004035     -0.002672      0.002180
     -0.55964      1.98265      3.34889         0.004406     -0.000858     -0.002247
      0.73282     -1.93757      8.23217         0.000206     -0.001377      0.000509
      0.76466     -1.94217     11.44932         0.001122     -0.001301      0.000099
      0.92326     -4.98958      8.31608         0.001590     -0.000811      0.001386
      2.12765      0.27210      3.36358         0.001495      0.001175     -0.001564
      4.97272      1.88303      6.45340         0.001527     -0.000971      0.000147
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27474709 eV

  ML energy  without entropy=     -320.27474709  ML energy(sigma->0) =     -320.27474709

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.09919077 E(eV): -.32027475E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1193  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95149   -14.82176   -12.24659     0.33605    -0.43224     0.32235
  in kB     -27.78201   -29.51499   -24.38699     0.66919    -0.86072     0.64190
  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.   -27.782     -29.515     -24.387       0.669      -0.861       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)
 -----------------------------------------------------------------------------------
      2.15210      0.27653      6.57134         0.002089     -0.000750      0.002024
     -4.29517      2.30591      9.13794         0.000902     -0.007569     -0.009483
      1.10395     -1.77151      4.83284        -0.024744      0.016825     -0.001587
      0.09982     -1.50055      5.18518        -0.005372      0.008863     -0.001586
      1.06423     -2.17757      3.81678        -0.006493      0.003727     -0.000273
      1.57260     -2.49011      5.51396        -0.009897      0.002518      0.000403
     -5.04965     -1.76046      9.70781        -0.001663      0.000079      0.000521
     -4.19086     -3.36871      7.79514         0.000314      0.000461      0.000907
     -3.33208     -0.84879      7.89403        -0.000289      0.000560      0.002623
     -1.68249      0.08578      9.79174         0.001335      0.001921      0.000624
     -1.71618      1.33444      2.42760         0.000276      0.000110      0.001223
     -1.66107      1.09055      7.34125         0.000107     -0.001291     -0.001206
     -1.05349      1.90121      4.89215         0.007673     -0.005421     -0.000096
     -0.79430      3.53040      6.95615         0.000389     -0.001209     -0.001524
     -0.74231     -1.38055      7.76437        -0.000379     -0.000637      0.002496
     -0.51626     -1.06013     11.93863         0.000711     -0.000598     -0.000358
     -4.60305      1.48721      9.87850         0.008507     -0.001975     -0.000315
      0.78425     -3.49042      7.71602        -0.001330     -0.000944      0.000211
      0.87365      5.52975      6.61538         0.001427     -0.001425     -0.002492
      0.79230      1.11357      3.11816         0.002563      0.001381     -0.008093
      0.85791     -1.86274      9.84247         0.001957     -0.001090      0.000165
      0.90863      1.47200      6.63421         0.002140      0.000166      0.007293
      1.54786     -4.91621      9.80752         0.001863      0.000374      0.000485
      1.91730     -1.09377      7.57200         0.000129     -0.002105     -0.001315
      1.94920     -0.54766      4.84847        -0.005673      0.003633     -0.000170
     -2.11601      1.01976     12.22360         0.000035     -0.001211      0.000942
     -5.83246     -1.31982      7.21964         0.000481     -0.000306      0.000035
     -1.68806      6.00698      7.15384         0.002344     -0.001715      0.002080
      3.40714      1.22199      3.51193         0.001520     -0.001344      0.002967
      3.73322      0.89733      6.57020         0.001936     -0.002203     -0.000883
      4.57394      3.38487      6.99608        -0.000038     -0.000733      0.000173
     -4.59670     -1.82796      8.14768        -0.000393      0.000316      0.001838
     -1.84782     -0.26986      8.20454         0.000200      0.000581      0.002197
     -1.84830     -0.32924     11.35943         0.001366     -0.000512     -0.000073
     -0.64879      5.03166      6.36363         0.001612     -0.001661     -0.000257
     -0.60291      1.97563      6.46491         0.004034     -0.002674      0.002185
     -0.55960      1.98264      3.34887         0.004407     -0.000863     -0.002247
      0.73282     -1.93759      8.23218         0.000208     -0.001375      0.000508
      0.76467     -1.94218     11.44932         0.001123     -0.001301      0.000096
      0.92328     -4.98959      8.31609         0.001594     -0.000809      0.001385
      2.12767      0.27211      3.36356         0.001499      0.001178     -0.001571
      4.97273      1.88302      6.45340         0.001528     -0.000971      0.000148
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27480157 eV

  ML energy  without entropy=     -320.27480157  ML energy(sigma->0) =     -320.27480157

      MLFF:  cpu time      0.0099: real time      0.0167
     LOOP+:  cpu time      0.0099: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.10082661 E(eV): -.32027480E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1194  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.95068   -14.82107   -12.24548     0.33528    -0.43190     0.32181
  in kB     -27.78039   -29.51363   -24.38477     0.66765    -0.86006     0.64082
  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.   -27.780     -29.514     -24.385       0.668      -0.860       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)
 -----------------------------------------------------------------------------------
      2.15212      0.27652      6.57136         0.002089     -0.000749      0.002026
     -4.29515      2.30575      9.13774         0.000901     -0.007586     -0.009482
      1.10341     -1.77115      4.83280        -0.024737      0.016839     -0.001587
      0.09935     -1.49978      5.18505        -0.005369      0.008868     -0.001588
      1.06366     -2.17725      3.81676        -0.006490      0.003728     -0.000271
      1.57173     -2.48989      5.51400        -0.009895      0.002522      0.000405
     -5.04968     -1.76046      9.70782        -0.001663      0.000078      0.000521
     -4.19086     -3.36871      7.79515         0.000310      0.000458      0.000907
     -3.33208     -0.84878      7.89407        -0.000289      0.000556      0.002623
     -1.68247      0.08582      9.79175         0.001330      0.001925      0.000623
     -1.71618      1.33444      2.42762         0.000275      0.000107      0.001225
     -1.66107      1.09053      7.34123         0.000102     -0.001291     -0.001207
     -1.05337      1.90112      4.89215         0.007678     -0.005427     -0.000095
     -0.79430      3.53038      6.95613         0.000391     -0.001210     -0.001526
     -0.74232     -1.38056      7.76441        -0.000379     -0.000634      0.002499
     -0.51625     -1.06014     11.93863         0.000710     -0.000600     -0.000362
     -4.60291      1.48718      9.87850         0.008488     -0.001980     -0.000308
      0.78423     -3.49044      7.71602        -0.001328     -0.000942      0.000211
      0.87367      5.52973      6.61534         0.001425     -0.001421     -0.002490
      0.79234      1.11360      3.11803         0.002564      0.001380     -0.008095
      0.85794     -1.86276      9.84247         0.001961     -0.001089      0.000164
      0.90866      1.47200      6.63433         0.002137      0.000161      0.007301
      1.54789     -4.91620      9.80753         0.001863      0.000372      0.000486
      1.91731     -1.09381      7.57198         0.000130     -0.002106     -0.001318
      1.94911     -0.54760      4.84847        -0.005667      0.003638     -0.000171
     -2.11601      1.01974     12.22362         0.000040     -0.001209      0.000943
     -5.83245     -1.31982      7.21964         0.000480     -0.000305      0.000036
     -1.68802      6.00695      7.15388         0.002341     -0.001717      0.002079
      3.40717      1.22197      3.51198         0.001522     -0.001342      0.002959
      3.73325      0.89730      6.57019         0.001936     -0.002201     -0.000882
      4.57394      3.38486      6.99608        -0.000036     -0.000733      0.000172
     -4.59670     -1.82796      8.14769        -0.000395      0.000312      0.001838
     -1.84782     -0.26986      8.20456         0.000196      0.000583      0.002198
     -1.84829     -0.32925     11.35943         0.001365     -0.000509     -0.000073
     -0.64878      5.03165      6.36363         0.001611     -0.001661     -0.000257
     -0.60288      1.97561      6.46493         0.004032     -0.002676      0.002189
     -0.55956      1.98264      3.34885         0.004407     -0.000869     -0.002246
      0.73283     -1.93760      8.23218         0.000210     -0.001373      0.000506
      0.76468     -1.94219     11.44932         0.001124     -0.001301      0.000094
      0.92329     -4.98960      8.31611         0.001598     -0.000807      0.001383
      2.12768      0.27213      3.36355         0.001502      0.001180     -0.001577
      4.97274      1.88301      6.45340         0.001529     -0.000972      0.000150
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27485605 eV

  ML energy  without entropy=     -320.27485605  ML energy(sigma->0) =     -320.27485605

      MLFF:  cpu time      0.0100: real time      0.0157
     LOOP+:  cpu time      0.0100: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.10246246 E(eV): -.32027486E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1195  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94987   -14.82039   -12.24436     0.33451    -0.43157     0.32127
  in kB     -27.77877   -29.51226   -24.38255     0.66612    -0.85940     0.63974
  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.   -27.779     -29.512     -24.383       0.666      -0.859       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)
 -----------------------------------------------------------------------------------
      2.15214      0.27652      6.57138         0.002090     -0.000747      0.002027
     -4.29513      2.30559      9.13753         0.000901     -0.007602     -0.009482
      1.10287     -1.77078      4.83277        -0.024731      0.016853     -0.001587
      0.09888     -1.49901      5.18491        -0.005365      0.008872     -0.001589
      1.06310     -2.17693      3.81673        -0.006487      0.003729     -0.000270
      1.57087     -2.48967      5.51403        -0.009893      0.002527      0.000407
     -5.04970     -1.76046      9.70783        -0.001663      0.000078      0.000521
     -4.19085     -3.36870      7.79517         0.000306      0.000456      0.000907
     -3.33209     -0.84877      7.89412        -0.000290      0.000552      0.002622
     -1.68244      0.08585      9.79176         0.001324      0.001929      0.000623
     -1.71617      1.33444      2.42764         0.000274      0.000105      0.001227
     -1.66107      1.09051      7.34121         0.000097     -0.001290     -0.001209
     -1.05324      1.90103      4.89215         0.007684     -0.005434     -0.000094
     -0.79429      3.53036      6.95610         0.000392     -0.001210     -0.001527
     -0.74232     -1.38057      7.76445        -0.000378     -0.000632      0.002502
     -0.51624     -1.06015     11.93862         0.000709     -0.000601     -0.000366
     -4.60277      1.48715      9.87849         0.008469     -0.001985     -0.000301
      0.78420     -3.49046      7.71602        -0.001326     -0.000941      0.000210
      0.87369      5.52970      6.61530         0.001422     -0.001416     -0.002489
      0.79238      1.11362      3.11789         0.002565      0.001379     -0.008098
      0.85797     -1.86278      9.84248         0.001965     -0.001089      0.000163
      0.90870      1.47200      6.63444         0.002134      0.000157      0.007309
      1.54792     -4.91619      9.80754         0.001862      0.000370      0.000486
      1.91731     -1.09384      7.57195         0.000131     -0.002106     -0.001321
      1.94902     -0.54754      4.84847        -0.005661      0.003642     -0.000173
     -2.11601      1.01972     12.22363         0.000045     -0.001207      0.000944
     -5.83244     -1.31983      7.21964         0.000479     -0.000305      0.000037
     -1.68798      6.00692      7.15391         0.002339     -0.001719      0.002079
      3.40719      1.22195      3.51202         0.001524     -0.001340      0.002950
      3.73329      0.89726      6.57017         0.001935     -0.002199     -0.000880
      4.57394      3.38485      6.99609        -0.000035     -0.000733      0.000171
     -4.59671     -1.82796      8.14771        -0.000397      0.000307      0.001838
     -1.84782     -0.26985      8.20458         0.000192      0.000584      0.002199
     -1.84827     -0.32925     11.35943         0.001363     -0.000505     -0.000074
     -0.64876      5.03163      6.36363         0.001610     -0.001660     -0.000258
     -0.60284      1.97558      6.46495         0.004031     -0.002678      0.002193
     -0.55952      1.98263      3.34883         0.004408     -0.000875     -0.002246
      0.73283     -1.93761      8.23219         0.000212     -0.001371      0.000504
      0.76469     -1.94220     11.44932         0.001125     -0.001301      0.000091
      0.92330     -4.98960      8.31612         0.001603     -0.000805      0.001382
      2.12770      0.27214      3.36353         0.001506      0.001183     -0.001583
      4.97276      1.88300      6.45340         0.001530     -0.000972      0.000151
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27491053 eV

  ML energy  without entropy=     -320.27491053  ML energy(sigma->0) =     -320.27491053

      MLFF:  cpu time      0.0111: real time      0.0121
     LOOP+:  cpu time      0.0111: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.10409831 E(eV): -.32027491E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1196  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94905   -14.81970   -12.24325     0.33374    -0.43124     0.32072
  in kB     -27.77714   -29.51089   -24.38033     0.66459    -0.85874     0.63866
  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.   -27.777     -29.511     -24.380       0.664      -0.859       0.639
  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)
 -----------------------------------------------------------------------------------
      2.15216      0.27651      6.57139         0.002090     -0.000746      0.002028
     -4.29511      2.30542      9.13732         0.000900     -0.007619     -0.009482
      1.10233     -1.77042      4.83273        -0.024723      0.016867     -0.001586
      0.09841     -1.49824      5.18477        -0.005362      0.008877     -0.001590
      1.06253     -2.17660      3.81671        -0.006484      0.003730     -0.000270
      1.57001     -2.48946      5.51407        -0.009891      0.002532      0.000409
     -5.04973     -1.76046      9.70784        -0.001663      0.000078      0.000521
     -4.19085     -3.36869      7.79518         0.000303      0.000453      0.000907
     -3.33209     -0.84876      7.89416        -0.000290      0.000548      0.002622
     -1.68242      0.08588      9.79177         0.001319      0.001933      0.000623
     -1.71617      1.33444      2.42766         0.000273      0.000102      0.001229
     -1.66106      1.09049      7.34119         0.000092     -0.001290     -0.001210
     -1.05312      1.90094      4.89215         0.007689     -0.005440     -0.000092
     -0.79428      3.53034      6.95608         0.000394     -0.001211     -0.001528
     -0.74233     -1.38058      7.76449        -0.000377     -0.000629      0.002505
     -0.51623     -1.06016     11.93862         0.000708     -0.000603     -0.000370
     -4.60263      1.48712      9.87849         0.008450     -0.001990     -0.000294
      0.78418     -3.49047      7.71603        -0.001325     -0.000940      0.000209
      0.87372      5.52968      6.61526         0.001420     -0.001412     -0.002487
      0.79242      1.11364      3.11776         0.002566      0.001378     -0.008100
      0.85800     -1.86279      9.84248         0.001969     -0.001088      0.000162
      0.90873      1.47201      6.63456         0.002130      0.000153      0.007317
      1.54795     -4.91619      9.80754         0.001862      0.000368      0.000487
      1.91731     -1.09388      7.57193         0.000132     -0.002107     -0.001323
      1.94892     -0.54748      4.84846        -0.005655      0.003647     -0.000174
     -2.11601      1.01970     12.22365         0.000050     -0.001205      0.000945
     -5.83244     -1.31983      7.21964         0.000478     -0.000305      0.000038
     -1.68794      6.00689      7.15395         0.002336     -0.001721      0.002079
      3.40722      1.22193      3.51207         0.001525     -0.001338      0.002942
      3.73332      0.89723      6.57016         0.001934     -0.002198     -0.000878
      4.57394      3.38483      6.99609        -0.000034     -0.000732      0.000170
     -4.59671     -1.82795      8.14773        -0.000400      0.000303      0.001838
     -1.84782     -0.26985      8.20460         0.000188      0.000586      0.002199
     -1.84826     -0.32926     11.35943         0.001362     -0.000502     -0.000074
     -0.64875      5.03161      6.36363         0.001609     -0.001660     -0.000258
     -0.60280      1.97556      6.46497         0.004029     -0.002680      0.002197
     -0.55948      1.98262      3.34881         0.004409     -0.000880     -0.002246
      0.73283     -1.93762      8.23219         0.000214     -0.001369      0.000503
      0.76470     -1.94222     11.44932         0.001126     -0.001301      0.000089
      0.92332     -4.98961      8.31613         0.001607     -0.000803      0.001381
      2.12771      0.27215      3.36352         0.001510      0.001186     -0.001589
      4.97277      1.88299      6.45340         0.001531     -0.000973      0.000153
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27496502 eV

  ML energy  without entropy=     -320.27496502  ML energy(sigma->0) =     -320.27496502

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.10573417 E(eV): -.32027497E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1197  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94823   -14.81901   -12.24213     0.33298    -0.43090     0.32018
  in kB     -27.77551   -29.50952   -24.37811     0.66307    -0.85807     0.63758
  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.   -27.775     -29.509     -24.378       0.663      -0.858       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)
 -----------------------------------------------------------------------------------
      2.15218      0.27650      6.57141         0.002091     -0.000744      0.002029
     -4.29509      2.30526      9.13712         0.000898     -0.007637     -0.009482
      1.10179     -1.77005      4.83270        -0.024715      0.016879     -0.001584
      0.09794     -1.49747      5.18463        -0.005359      0.008882     -0.001591
      1.06196     -2.17628      3.81668        -0.006481      0.003731     -0.000269
      1.56915     -2.48924      5.51410        -0.009890      0.002537      0.000411
     -5.04976     -1.76046      9.70785        -0.001663      0.000077      0.000521
     -4.19084     -3.36868      7.79520         0.000299      0.000451      0.000907
     -3.33210     -0.84875      7.89420        -0.000290      0.000545      0.002621
     -1.68240      0.08591      9.79178         0.001314      0.001937      0.000623
     -1.71616      1.33444      2.42768         0.000272      0.000100      0.001230
     -1.66106      1.09047      7.34117         0.000087     -0.001289     -0.001211
     -1.05299      1.90085      4.89214         0.007694     -0.005447     -0.000091
     -0.79428      3.53032      6.95605         0.000395     -0.001211     -0.001529
     -0.74234     -1.38059      7.76453        -0.000376     -0.000626      0.002509
     -0.51622     -1.06017     11.93861         0.000706     -0.000604     -0.000374
     -4.60249      1.48708      9.87848         0.008431     -0.001995     -0.000287
      0.78416     -3.49049      7.71603        -0.001323     -0.000939      0.000209
      0.87374      5.52966      6.61522         0.001418     -0.001408     -0.002486
      0.79247      1.11366      3.11763         0.002566      0.001377     -0.008102
      0.85803     -1.86281      9.84248         0.001972     -0.001088      0.000161
      0.90877      1.47201      6.63468         0.002127      0.000148      0.007325
      1.54798     -4.91618      9.80755         0.001862      0.000366      0.000487
      1.91731     -1.09391      7.57191         0.000133     -0.002108     -0.001326
      1.94883     -0.54742      4.84846        -0.005650      0.003652     -0.000176
     -2.11601      1.01968     12.22366         0.000055     -0.001203      0.000946
     -5.83243     -1.31984      7.21964         0.000477     -0.000304      0.000039
     -1.68790      6.00687      7.15398         0.002333     -0.001723      0.002078
      3.40724      1.22190      3.51212         0.001527     -0.001336      0.002933
      3.73335      0.89719      6.57014         0.001933     -0.002196     -0.000876
      4.57394      3.38482      6.99609        -0.000033     -0.000732      0.000169
     -4.59671     -1.82795      8.14774        -0.000402      0.000299      0.001837
     -1.84782     -0.26984      8.20462         0.000184      0.000588      0.002200
     -1.84825     -0.32926     11.35943         0.001361     -0.000499     -0.000075
     -0.64873      5.03160      6.36362         0.001608     -0.001659     -0.000258
     -0.60276      1.97553      6.46499         0.004028     -0.002683      0.002201
     -0.55944      1.98261      3.34878         0.004410     -0.000886     -0.002245
      0.73283     -1.93764      8.23220         0.000216     -0.001367      0.000501
      0.76472     -1.94223     11.44932         0.001126     -0.001300      0.000086
      0.92333     -4.98962      8.31615         0.001611     -0.000801      0.001379
      2.12772      0.27216      3.36350         0.001513      0.001188     -0.001595
      4.97279      1.88298      6.45340         0.001532     -0.000973      0.000154
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27501951 eV

  ML energy  without entropy=     -320.27501951  ML energy(sigma->0) =     -320.27501951

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.10737003 E(eV): -.32027502E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1198  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94741   -14.81832   -12.24101     0.33222    -0.43057     0.31963
  in kB     -27.77388   -29.50814   -24.37588     0.66156    -0.85741     0.63649
  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.   -27.774     -29.508     -24.376       0.661      -0.857       0.636
  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)
 -----------------------------------------------------------------------------------
      2.15220      0.27649      6.57143         0.002091     -0.000742      0.002030
     -4.29507      2.30510      9.13691         0.000897     -0.007654     -0.009482
      1.10125     -1.76968      4.83266        -0.024706      0.016891     -0.001582
      0.09747     -1.49670      5.18450        -0.005355      0.008886     -0.001591
      1.06140     -2.17595      3.81666        -0.006479      0.003733     -0.000268
      1.56828     -2.48902      5.51414        -0.009889      0.002543      0.000412
     -5.04978     -1.76045      9.70786        -0.001662      0.000077      0.000521
     -4.19084     -3.36868      7.79521         0.000295      0.000448      0.000907
     -3.33210     -0.84874      7.89424        -0.000290      0.000541      0.002621
     -1.68238      0.08594      9.79179         0.001308      0.001941      0.000623
     -1.71616      1.33445      2.42770         0.000270      0.000097      0.001232
     -1.66106      1.09045      7.34115         0.000082     -0.001289     -0.001212
     -1.05287      1.90077      4.89214         0.007699     -0.005454     -0.000090
     -0.79427      3.53030      6.95603         0.000397     -0.001212     -0.001531
     -0.74234     -1.38061      7.76457        -0.000375     -0.000623      0.002512
     -0.51621     -1.06018     11.93861         0.000705     -0.000605     -0.000377
     -4.60235      1.48705      9.87848         0.008412     -0.002000     -0.000280
      0.78414     -3.49050      7.71604        -0.001321     -0.000938      0.000209
      0.87376      5.52963      6.61518         0.001416     -0.001404     -0.002485
      0.79251      1.11369      3.11750         0.002567      0.001375     -0.008104
      0.85806     -1.86283      9.84248         0.001976     -0.001087      0.000159
      0.90880      1.47201      6.63480         0.002124      0.000144      0.007332
      1.54801     -4.91618      9.80756         0.001861      0.000363      0.000487
      1.91731     -1.09394      7.57189         0.000134     -0.002108     -0.001329
      1.94874     -0.54737      4.84846        -0.005644      0.003657     -0.000177
     -2.11601      1.01966     12.22368         0.000060     -0.001201      0.000947
     -5.83242     -1.31984      7.21965         0.000477     -0.000304      0.000040
     -1.68786      6.00684      7.15401         0.002331     -0.001725      0.002078
      3.40727      1.22188      3.51217         0.001529     -0.001333      0.002925
      3.73338      0.89715      6.57013         0.001933     -0.002194     -0.000875
      4.57394      3.38481      6.99609        -0.000032     -0.000732      0.000168
     -4.59672     -1.82795      8.14776        -0.000404      0.000295      0.001837
     -1.84781     -0.26984      8.20464         0.000180      0.000589      0.002201
     -1.84824     -0.32927     11.35943         0.001360     -0.000495     -0.000076
     -0.64872      5.03158      6.36362         0.001608     -0.001658     -0.000258
     -0.60273      1.97551      6.46501         0.004026     -0.002685      0.002205
     -0.55940      1.98260      3.34876         0.004410     -0.000892     -0.002245
      0.73283     -1.93765      8.23220         0.000217     -0.001365      0.000500
      0.76473     -1.94224     11.44932         0.001127     -0.001300      0.000084
      0.92335     -4.98963      8.31616         0.001615     -0.000799      0.001378
      2.12774      0.27217      3.36349         0.001517      0.001191     -0.001601
      4.97280      1.88297      6.45340         0.001533     -0.000973      0.000156
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27507401 eV

  ML energy  without entropy=     -320.27507401  ML energy(sigma->0) =     -320.27507401

      MLFF:  cpu time      0.0101: real time      0.0155
     LOOP+:  cpu time      0.0101: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.10900590 E(eV): -.32027507E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1199  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94659   -14.81763   -12.23989     0.33146    -0.43023     0.31908
  in kB     -27.77224   -29.50676   -24.37365     0.66005    -0.85674     0.63540
  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.   -27.772     -29.507     -24.374       0.660      -0.857       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)
 -----------------------------------------------------------------------------------
      2.15222      0.27649      6.57145         0.002092     -0.000740      0.002031
     -4.29505      2.30493      9.13670         0.000896     -0.007672     -0.009483
      1.10072     -1.76932      4.83263        -0.024698      0.016903     -0.001579
      0.09700     -1.49593      5.18436        -0.005352      0.008891     -0.001592
      1.06083     -2.17563      3.81664        -0.006476      0.003734     -0.000268
      1.56742     -2.48880      5.51417        -0.009889      0.002550      0.000413
     -5.04981     -1.76045      9.70787        -0.001662      0.000077      0.000521
     -4.19083     -3.36867      7.79523         0.000292      0.000445      0.000908
     -3.33211     -0.84873      7.89429        -0.000290      0.000537      0.002620
     -1.68236      0.08597      9.79180         0.001303      0.001945      0.000623
     -1.71615      1.33445      2.42771         0.000269      0.000095      0.001234
     -1.66106      1.09042      7.34113         0.000078     -0.001289     -0.001213
     -1.05274      1.90068      4.89214         0.007704     -0.005461     -0.000088
     -0.79427      3.53028      6.95600         0.000398     -0.001212     -0.001532
     -0.74235     -1.38062      7.76461        -0.000374     -0.000620      0.002515
     -0.51619     -1.06019     11.93860         0.000704     -0.000606     -0.000381
     -4.60221      1.48702      9.87847         0.008394     -0.002006     -0.000272
      0.78412     -3.49052      7.71604        -0.001319     -0.000936      0.000208
      0.87379      5.52961      6.61514         0.001414     -0.001400     -0.002483
      0.79255      1.11371      3.11736         0.002568      0.001374     -0.008106
      0.85810     -1.86285      9.84249         0.001980     -0.001087      0.000158
      0.90884      1.47202      6.63492         0.002121      0.000140      0.007340
      1.54804     -4.91617      9.80757         0.001861      0.000361      0.000488
      1.91732     -1.09398      7.57187         0.000135     -0.002109     -0.001331
      1.94864     -0.54731      4.84846        -0.005638      0.003662     -0.000179
     -2.11601      1.01964     12.22369         0.000065     -0.001199      0.000948
     -5.83241     -1.31985      7.21965         0.000476     -0.000304      0.000041
     -1.68783      6.00681      7.15405         0.002328     -0.001727      0.002078
      3.40729      1.22186      3.51222         0.001531     -0.001331      0.002917
      3.73341      0.89712      6.57011         0.001932     -0.002192     -0.000873
      4.57394      3.38480      6.99610        -0.000031     -0.000731      0.000167
     -4.59672     -1.82794      8.14778        -0.000406      0.000291      0.001837
     -1.84781     -0.26983      8.20466         0.000176      0.000591      0.002201
     -1.84822     -0.32927     11.35943         0.001358     -0.000492     -0.000076
     -0.64870      5.03157      6.36362         0.001607     -0.001658     -0.000259
     -0.60269      1.97548      6.46503         0.004025     -0.002687      0.002208
     -0.55936      1.98260      3.34874         0.004411     -0.000897     -0.002245
      0.73284     -1.93766      8.23221         0.000219     -0.001363      0.000498
      0.76474     -1.94225     11.44932         0.001128     -0.001300      0.000081
      0.92336     -4.98963      8.31617         0.001619     -0.000797      0.001376
      2.12775      0.27218      3.36348         0.001520      0.001193     -0.001606
      4.97281      1.88296      6.45340         0.001534     -0.000974      0.000157
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27512851 eV

  ML energy  without entropy=     -320.27512851  ML energy(sigma->0) =     -320.27512851

      MLFF:  cpu time      0.0100: real time      0.0156
     LOOP+:  cpu time      0.0100: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.11064178 E(eV): -.32027513E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1200  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94576   -14.81693   -12.23877     0.33071    -0.42990     0.31854
  in kB     -27.77060   -29.50538   -24.37142     0.65855    -0.85607     0.63431
  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.   -27.770     -29.505     -24.371       0.658      -0.856       0.634
  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)
 -----------------------------------------------------------------------------------
      2.15224      0.27648      6.57147         0.002093     -0.000738      0.002031
     -4.29503      2.30477      9.13650         0.000894     -0.007690     -0.009483
      1.10018     -1.76895      4.83259        -0.024690      0.016914     -0.001577
      0.09653     -1.49515      5.18422        -0.005348      0.008895     -0.001593
      1.06026     -2.17530      3.81661        -0.006474      0.003736     -0.000266
      1.56656     -2.48858      5.51421        -0.009889      0.002556      0.000414
     -5.04984     -1.76045      9.70787        -0.001662      0.000076      0.000521
     -4.19083     -3.36866      7.79524         0.000288      0.000443      0.000908
     -3.33211     -0.84872      7.89433        -0.000290      0.000533      0.002619
     -1.68233      0.08600      9.79181         0.001297      0.001949      0.000623
     -1.71615      1.33445      2.42773         0.000268      0.000092      0.001236
     -1.66106      1.09040      7.34111         0.000073     -0.001288     -0.001215
     -1.05262      1.90059      4.89214         0.007709     -0.005467     -0.000087
     -0.79426      3.53026      6.95598         0.000400     -0.001212     -0.001533
     -0.74235     -1.38063      7.76465        -0.000373     -0.000617      0.002519
     -0.51618     -1.06020     11.93859         0.000703     -0.000608     -0.000385
     -4.60207      1.48699      9.87846         0.008376     -0.002012     -0.000265
      0.78409     -3.49053      7.71604        -0.001318     -0.000935      0.000208
      0.87381      5.52959      6.61510         0.001412     -0.001396     -0.002482
      0.79259      1.11373      3.11723         0.002568      0.001373     -0.008109
      0.85813     -1.86286      9.84249         0.001984     -0.001086      0.000157
      0.90887      1.47202      6.63504         0.002118      0.000136      0.007347
      1.54807     -4.91616      9.80758         0.001860      0.000359      0.000488
      1.91732     -1.09401      7.57185         0.000136     -0.002110     -0.001334
      1.94855     -0.54725      4.84845        -0.005633      0.003667     -0.000181
     -2.11601      1.01962     12.22371         0.000069     -0.001197      0.000949
     -5.83240     -1.31985      7.21965         0.000475     -0.000303      0.000042
     -1.68779      6.00678      7.15408         0.002326     -0.001730      0.002078
      3.40732      1.22184      3.51227         0.001532     -0.001329      0.002908
      3.73344      0.89708      6.57010         0.001931     -0.002190     -0.000871
      4.57394      3.38479      6.99610        -0.000030     -0.000731      0.000166
     -4.59673     -1.82794      8.14780        -0.000409      0.000288      0.001837
     -1.84781     -0.26983      8.20468         0.000172      0.000593      0.002202
     -1.84821     -0.32928     11.35943         0.001357     -0.000489     -0.000077
     -0.64869      5.03155      6.36362         0.001606     -0.001657     -0.000259
     -0.60265      1.97546      6.46505         0.004024     -0.002689      0.002212
     -0.55932      1.98259      3.34872         0.004412     -0.000903     -0.002245
      0.73284     -1.93768      8.23221         0.000221     -0.001361      0.000497
      0.76475     -1.94226     11.44932         0.001129     -0.001299      0.000078
      0.92338     -4.98964      8.31618         0.001623     -0.000795      0.001375
      2.12777      0.27219      3.36346         0.001524      0.001196     -0.001612
      4.97283      1.88295      6.45341         0.001535     -0.000974      0.000159
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27518301 eV

  ML energy  without entropy=     -320.27518301  ML energy(sigma->0) =     -320.27518301

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.11227767 E(eV): -.32027518E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1201  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94494   -14.81623   -12.23765     0.32996    -0.42957     0.31799
  in kB     -27.76895   -29.50399   -24.36918     0.65706    -0.85541     0.63322
  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.   -27.769     -29.504     -24.369       0.657      -0.855       0.633
  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)
 -----------------------------------------------------------------------------------
      2.15226      0.27647      6.57149         0.002094     -0.000736      0.002032
     -4.29501      2.30460      9.13629         0.000892     -0.007708     -0.009484
      1.09964     -1.76858      4.83256        -0.024682      0.016926     -0.001576
      0.09607     -1.49438      5.18408        -0.005344      0.008900     -0.001594
      1.05970     -2.17498      3.81659        -0.006471      0.003737     -0.000265
      1.56570     -2.48836      5.51424        -0.009889      0.002561      0.000416
     -5.04987     -1.76045      9.70788        -0.001662      0.000076      0.000520
     -4.19082     -3.36865      7.79526         0.000284      0.000440      0.000908
     -3.33212     -0.84871      7.89437        -0.000291      0.000529      0.002619
     -1.68231      0.08603      9.79182         0.001292      0.001953      0.000623
     -1.71615      1.33445      2.42775         0.000267      0.000090      0.001237
     -1.66105      1.09038      7.34109         0.000068     -0.001288     -0.001216
     -1.05249      1.90050      4.89214         0.007714     -0.005474     -0.000086
     -0.79425      3.53024      6.95595         0.000401     -0.001213     -0.001535
     -0.74236     -1.38064      7.76469        -0.000372     -0.000615      0.002522
     -0.51617     -1.06021     11.93859         0.000701     -0.000609     -0.000389
     -4.60194      1.48696      9.87846         0.008357     -0.002017     -0.000258
      0.78407     -3.49055      7.71605        -0.001316     -0.000934      0.000207
      0.87383      5.52956      6.61506         0.001409     -0.001392     -0.002480
      0.79263      1.11376      3.11710         0.002569      0.001372     -0.008111
      0.85816     -1.86288      9.84249         0.001988     -0.001086      0.000156
      0.90891      1.47202      6.63516         0.002115      0.000132      0.007355
      1.54810     -4.91616      9.80758         0.001860      0.000357      0.000489
      1.91732     -1.09405      7.57183         0.000137     -0.002111     -0.001336
      1.94846     -0.54719      4.84845        -0.005627      0.003672     -0.000183
     -2.11601      1.01960     12.22373         0.000074     -0.001195      0.000950
     -5.83240     -1.31986      7.21965         0.000474     -0.000303      0.000042
     -1.68775      6.00675      7.15412         0.002323     -0.001732      0.002078
      3.40734      1.22182      3.51232         0.001534     -0.001327      0.002900
      3.73348      0.89705      6.57008         0.001930     -0.002188     -0.000870
      4.57394      3.38477      6.99610        -0.000029     -0.000730      0.000166
     -4.59673     -1.82794      8.14781        -0.000411      0.000284      0.001837
     -1.84781     -0.26982      8.20471         0.000168      0.000595      0.002203
     -1.84820     -0.32928     11.35943         0.001356     -0.000485     -0.000077
     -0.64867      5.03154      6.36362         0.001605     -0.001657     -0.000259
     -0.60261      1.97543      6.46507         0.004022     -0.002691      0.002216
     -0.55928      1.98258      3.34870         0.004413     -0.000909     -0.002245
      0.73284     -1.93769      8.23222         0.000222     -0.001359      0.000496
      0.76476     -1.94228     11.44932         0.001130     -0.001299      0.000076
      0.92339     -4.98965      8.31620         0.001627     -0.000793      0.001373
      2.12778      0.27220      3.36345         0.001527      0.001198     -0.001618
      4.97284      1.88295      6.45341         0.001536     -0.000974      0.000160
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27523752 eV

  ML energy  without entropy=     -320.27523752  ML energy(sigma->0) =     -320.27523752

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.11391358 E(eV): -.32027524E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1202  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94410   -14.81553   -12.23652     0.32921    -0.42923     0.31744
  in kB     -27.76729   -29.50259   -24.36694     0.65557    -0.85474     0.63212
  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.   -27.767     -29.503     -24.367       0.655      -0.855       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)
 -----------------------------------------------------------------------------------
      2.15228      0.27646      6.57151         0.002095     -0.000733      0.002032
     -4.29499      2.30443      9.13608         0.000890     -0.007726     -0.009484
      1.09910     -1.76822      4.83253        -0.024675      0.016939     -0.001574
      0.09560     -1.49361      5.18394        -0.005340      0.008904     -0.001595
      1.05913     -2.17465      3.81657        -0.006469      0.003739     -0.000264
      1.56484     -2.48814      5.51428        -0.009888      0.002566      0.000418
     -5.04989     -1.76045      9.70789        -0.001662      0.000076      0.000520
     -4.19082     -3.36865      7.79527         0.000281      0.000438      0.000908
     -3.33212     -0.84871      7.89442        -0.000291      0.000525      0.002618
     -1.68229      0.08607      9.79183         0.001287      0.001957      0.000623
     -1.71614      1.33445      2.42778         0.000266      0.000088      0.001239
     -1.66105      1.09036      7.34107         0.000064     -0.001288     -0.001217
     -1.05236      1.90041      4.89214         0.007720     -0.005481     -0.000085
     -0.79425      3.53022      6.95593         0.000403     -0.001213     -0.001536
     -0.74237     -1.38065      7.76473        -0.000371     -0.000612      0.002525
     -0.51616     -1.06022     11.93858         0.000700     -0.000610     -0.000392
     -4.60180      1.48692      9.87846         0.008339     -0.002024     -0.000250
      0.78405     -3.49056      7.71605        -0.001314     -0.000933      0.000207
      0.87386      5.52954      6.61502         0.001407     -0.001388     -0.002479
      0.79268      1.11378      3.11697         0.002570      0.001371     -0.008113
      0.85819     -1.86290      9.84249         0.001992     -0.001085      0.000155
      0.90894      1.47202      6.63528         0.002112      0.000128      0.007362
      1.54813     -4.91615      9.80759         0.001860      0.000355      0.000489
      1.91732     -1.09408      7.57180         0.000137     -0.002111     -0.001338
      1.94837     -0.54713      4.84845        -0.005622      0.003677     -0.000185
     -2.11600      1.01958     12.22374         0.000079     -0.001193      0.000950
     -5.83239     -1.31986      7.21965         0.000474     -0.000302      0.000043
     -1.68771      6.00673      7.15415         0.002321     -0.001734      0.002078
      3.40737      1.22179      3.51236         0.001536     -0.001325      0.002892
      3.73351      0.89701      6.57007         0.001930     -0.002186     -0.000868
      4.57394      3.38476      6.99611        -0.000027     -0.000730      0.000165
     -4.59673     -1.82794      8.14783        -0.000413      0.000280      0.001837
     -1.84781     -0.26981      8.20473         0.000164      0.000597      0.002203
     -1.84818     -0.32928     11.35943         0.001355     -0.000482     -0.000078
     -0.64866      5.03152      6.36361         0.001604     -0.001656     -0.000259
     -0.60258      1.97541      6.46509         0.004021     -0.002693      0.002220
     -0.55923      1.98257      3.34868         0.004414     -0.000914     -0.002244
      0.73284     -1.93770      8.23222         0.000224     -0.001357      0.000494
      0.76477     -1.94229     11.44933         0.001131     -0.001299      0.000073
      0.92341     -4.98966      8.31621         0.001631     -0.000791      0.001372
      2.12779      0.27221      3.36343         0.001531      0.001201     -0.001623
      4.97286      1.88294      6.45341         0.001537     -0.000975      0.000161
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27529204 eV

  ML energy  without entropy=     -320.27529204  ML energy(sigma->0) =     -320.27529204

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.11554949 E(eV): -.32027529E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1203  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94327   -14.81483   -12.23540     0.32846    -0.42889     0.31689
  in kB     -27.76564   -29.50120   -24.36469     0.65408    -0.85407     0.63102
  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.   -27.765     -29.501     -24.365       0.654      -0.854       0.631
  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)
 -----------------------------------------------------------------------------------
      2.15230      0.27646      6.57153         0.002096     -0.000731      0.002033
     -4.29497      2.30427      9.13588         0.000888     -0.007745     -0.009485
      1.09856     -1.76785      4.83249        -0.024668      0.016952     -0.001573
      0.09513     -1.49283      5.18380        -0.005336      0.008909     -0.001595
      1.05857     -2.17433      3.81654        -0.006466      0.003741     -0.000263
      1.56397     -2.48792      5.51431        -0.009887      0.002571      0.000420
     -5.04992     -1.76045      9.70790        -0.001662      0.000076      0.000520
     -4.19081     -3.36864      7.79529         0.000277      0.000435      0.000909
     -3.33213     -0.84870      7.89446        -0.000291      0.000521      0.002618
     -1.68227      0.08610      9.79184         0.001281      0.001961      0.000623
     -1.71614      1.33445      2.42780         0.000265      0.000085      0.001240
     -1.66105      1.09034      7.34105         0.000059     -0.001288     -0.001218
     -1.05224      1.90032      4.89214         0.007725     -0.005488     -0.000084
     -0.79424      3.53020      6.95590         0.000404     -0.001213     -0.001538
     -0.74237     -1.38066      7.76477        -0.000370     -0.000609      0.002528
     -0.51615     -1.06023     11.93858         0.000699     -0.000611     -0.000396
     -4.60166      1.48689      9.87845         0.008321     -0.002030     -0.000242
      0.78403     -3.49058      7.71605        -0.001312     -0.000931      0.000206
      0.87388      5.52952      6.61498         0.001405     -0.001384     -0.002478
      0.79272      1.11380      3.11684         0.002571      0.001370     -0.008115
      0.85822     -1.86292      9.84250         0.001996     -0.001084      0.000154
      0.90898      1.47203      6.63540         0.002109      0.000124      0.007369
      1.54816     -4.91615      9.80760         0.001859      0.000354      0.000489
      1.91732     -1.09412      7.57178         0.000138     -0.002112     -0.001341
      1.94827     -0.54707      4.84844        -0.005617      0.003683     -0.000186
     -2.11600      1.01956     12.22376         0.000084     -0.001191      0.000951
     -5.83238     -1.31987      7.21965         0.000473     -0.000302      0.000044
     -1.68767      6.00670      7.15418         0.002318     -0.001736      0.002078
      3.40739      1.22177      3.51241         0.001537     -0.001323      0.002884
      3.73354      0.89697      6.57005         0.001929     -0.002184     -0.000866
      4.57394      3.38475      6.99611        -0.000026     -0.000729      0.000164
     -4.59674     -1.82793      8.14785        -0.000415      0.000277      0.001836
     -1.84780     -0.26981      8.20475         0.000160      0.000598      0.002204
     -1.84817     -0.32929     11.35943         0.001353     -0.000479     -0.000078
     -0.64864      5.03151      6.36361         0.001603     -0.001656     -0.000259
     -0.60254      1.97538      6.46511         0.004020     -0.002695      0.002223
     -0.55919      1.98256      3.34866         0.004414     -0.000920     -0.002244
      0.73284     -1.93771      8.23223         0.000225     -0.001355      0.000493
      0.76478     -1.94230     11.44933         0.001132     -0.001298      0.000071
      0.92342     -4.98966      8.31622         0.001635     -0.000789      0.001371
      2.12781      0.27222      3.36342         0.001534      0.001203     -0.001629
      4.97287      1.88293      6.45341         0.001538     -0.000975      0.000163
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27534656 eV

  ML energy  without entropy=     -320.27534656  ML energy(sigma->0) =     -320.27534656

      MLFF:  cpu time      0.0101: real time      0.0151
     LOOP+:  cpu time      0.0101: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.11718542 E(eV): -.32027535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1204  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94244   -14.81413   -12.23427     0.32772    -0.42856     0.31633
  in kB     -27.76397   -29.49979   -24.36244     0.65260    -0.85340     0.62993
  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.   -27.764     -29.500     -24.362       0.653      -0.853       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)
 -----------------------------------------------------------------------------------
      2.15232      0.27645      6.57155         0.002097     -0.000728      0.002033
     -4.29495      2.30410      9.13567         0.000886     -0.007763     -0.009486
      1.09802     -1.76748      4.83246        -0.024661      0.016965     -0.001572
      0.09466     -1.49206      5.18367        -0.005332      0.008913     -0.001596
      1.05800     -2.17400      3.81652        -0.006464      0.003742     -0.000262
      1.56311     -2.48770      5.51435        -0.009887      0.002575      0.000422
     -5.04995     -1.76045      9.70791        -0.001662      0.000076      0.000520
     -4.19081     -3.36863      7.79530         0.000274      0.000433      0.000909
     -3.33213     -0.84869      7.89450        -0.000291      0.000518      0.002617
     -1.68225      0.08613      9.79185         0.001276      0.001965      0.000623
     -1.71613      1.33446      2.42782         0.000264      0.000083      0.001242
     -1.66105      1.09032      7.34103         0.000055     -0.001287     -0.001219
     -1.05211      1.90023      4.89213         0.007730     -0.005495     -0.000083
     -0.79423      3.53018      6.95588         0.000406     -0.001214     -0.001539
     -0.74238     -1.38067      7.76481        -0.000369     -0.000606      0.002532
     -0.51614     -1.06024     11.93857         0.000698     -0.000613     -0.000400
     -4.60152      1.48686      9.87845         0.008303     -0.002036     -0.000235
      0.78401     -3.49059      7.71606        -0.001310     -0.000930      0.000206
      0.87390      5.52950      6.61493         0.001403     -0.001380     -0.002476
      0.79276      1.11382      3.11670         0.002571      0.001369     -0.008118
      0.85826     -1.86294      9.84250         0.002000     -0.001084      0.000153
      0.90901      1.47203      6.63552         0.002106      0.000120      0.007376
      1.54819     -4.91614      9.80761         0.001859      0.000352      0.000490
      1.91733     -1.09415      7.57176         0.000139     -0.002113     -0.001343
      1.94818     -0.54701      4.84844        -0.005611      0.003688     -0.000188
     -2.11600      1.01954     12.22377         0.000088     -0.001189      0.000952
     -5.83237     -1.31987      7.21965         0.000472     -0.000302      0.000045
     -1.68763      6.00667      7.15422         0.002316     -0.001739      0.002078
      3.40742      1.22175      3.51246         0.001539     -0.001321      0.002876
      3.73357      0.89694      6.57004         0.001929     -0.002181     -0.000865
      4.57394      3.38474      6.99611        -0.000025     -0.000729      0.000163
     -4.59674     -1.82793      8.14786        -0.000417      0.000273      0.001836
     -1.84780     -0.26980      8.20477         0.000157      0.000600      0.002205
     -1.84816     -0.32929     11.35943         0.001352     -0.000475     -0.000079
     -0.64863      5.03149      6.36361         0.001602     -0.001655     -0.000260
     -0.60250      1.97536      6.46513         0.004019     -0.002697      0.002227
     -0.55915      1.98255      3.34864         0.004415     -0.000926     -0.002244
      0.73285     -1.93773      8.23223         0.000227     -0.001353      0.000492
      0.76479     -1.94231     11.44933         0.001133     -0.001298      0.000069
      0.92344     -4.98967      8.31624         0.001639     -0.000787      0.001369
      2.12782      0.27223      3.36340         0.001538      0.001206     -0.001635
      4.97289      1.88292      6.45341         0.001539     -0.000975      0.000164
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27540109 eV

  ML energy  without entropy=     -320.27540109  ML energy(sigma->0) =     -320.27540109

      MLFF:  cpu time      0.0100: real time      0.0156
     LOOP+:  cpu time      0.0100: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.11882135 E(eV): -.32027540E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1205  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94160   -14.81342   -12.23314     0.32698    -0.42822     0.31578
  in kB     -27.76230   -29.49839   -24.36019     0.65112    -0.85273     0.62882
  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.   -27.762     -29.498     -24.360       0.651      -0.853       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)
 -----------------------------------------------------------------------------------
      2.15234      0.27644      6.57157         0.002098     -0.000726      0.002033
     -4.29493      2.30394      9.13546         0.000883     -0.007782     -0.009487
      1.09749     -1.76712      4.83242        -0.024653      0.016977     -0.001569
      0.09420     -1.49129      5.18353        -0.005329      0.008918     -0.001596
      1.05744     -2.17368      3.81649        -0.006462      0.003744     -0.000262
      1.56225     -2.48748      5.51438        -0.009886      0.002581      0.000424
     -5.04997     -1.76045      9.70792        -0.001662      0.000076      0.000520
     -4.19080     -3.36862      7.79532         0.000270      0.000430      0.000910
     -3.33213     -0.84868      7.89454        -0.000291      0.000514      0.002616
     -1.68223      0.08616      9.79186         0.001271      0.001969      0.000623
     -1.71613      1.33446      2.42784         0.000263      0.000081      0.001243
     -1.66105      1.09030      7.34101         0.000050     -0.001287     -0.001220
     -1.05199      1.90014      4.89213         0.007735     -0.005502     -0.000083
     -0.79423      3.53016      6.95585         0.000407     -0.001214     -0.001541
     -0.74239     -1.38068      7.76485        -0.000368     -0.000604      0.002535
     -0.51612     -1.06025     11.93856         0.000697     -0.000614     -0.000403
     -4.60138      1.48682      9.87844         0.008286     -0.002043     -0.000227
      0.78399     -3.49061      7.71606        -0.001309     -0.000929      0.000205
      0.87392      5.52947      6.61489         0.001401     -0.001376     -0.002475
      0.79280      1.11385      3.11657         0.002572      0.001368     -0.008120
      0.85829     -1.86295      9.84250         0.002003     -0.001083      0.000153
      0.90905      1.47203      6.63564         0.002103      0.000116      0.007384
      1.54822     -4.91613      9.80762         0.001859      0.000350      0.000490
      1.91733     -1.09419      7.57174         0.000140     -0.002113     -0.001346
      1.94809     -0.54695      4.84844        -0.005606      0.003693     -0.000189
     -2.11600      1.01952     12.22379         0.000093     -0.001187      0.000953
     -5.83237     -1.31988      7.21965         0.000471     -0.000301      0.000046
     -1.68760      6.00664      7.15425         0.002313     -0.001741      0.002078
      3.40744      1.22173      3.51251         0.001541     -0.001319      0.002868
      3.73360      0.89690      6.57003         0.001928     -0.002179     -0.000863
      4.57394      3.38473      6.99611        -0.000024     -0.000729      0.000162
     -4.59674     -1.82793      8.14788        -0.000419      0.000269      0.001836
     -1.84780     -0.26980      8.20479         0.000153      0.000602      0.002205
     -1.84815     -0.32930     11.35943         0.001351     -0.000472     -0.000079
     -0.64861      5.03148      6.36361         0.001601     -0.001655     -0.000260
     -0.60246      1.97533      6.46515         0.004017     -0.002699      0.002230
     -0.55911      1.98255      3.34862         0.004416     -0.000931     -0.002243
      0.73285     -1.93774      8.23224         0.000228     -0.001351      0.000491
      0.76480     -1.94232     11.44933         0.001134     -0.001297      0.000066
      0.92345     -4.98968      8.31625         0.001643     -0.000786      0.001368
      2.12784      0.27225      3.36339         0.001542      0.001208     -0.001640
      4.97290      1.88291      6.45341         0.001540     -0.000975      0.000165
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27545562 eV

  ML energy  without entropy=     -320.27545562  ML energy(sigma->0) =     -320.27545562

      MLFF:  cpu time      0.0110: real time      0.0121
     LOOP+:  cpu time      0.0110: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.12045730 E(eV): -.32027546E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1206  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.94076   -14.81271   -12.23200     0.32624    -0.42788     0.31523
  in kB     -27.76063   -29.49698   -24.35794     0.64965    -0.85206     0.62772
  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.   -27.760     -29.497     -24.358       0.650      -0.852       0.628
  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)
 -----------------------------------------------------------------------------------
      2.15236      0.27644      6.57159         0.002099     -0.000724      0.002034
     -4.29491      2.30377      9.13526         0.000881     -0.007801     -0.009488
      1.09695     -1.76675      4.83239        -0.024645      0.016989     -0.001567
      0.09373     -1.49051      5.18339        -0.005326      0.008923     -0.001597
      1.05687     -2.17335      3.81647        -0.006459      0.003745     -0.000261
      1.56139     -2.48725      5.51442        -0.009886      0.002586      0.000425
     -5.05000     -1.76044      9.70793        -0.001662      0.000077      0.000520
     -4.19080     -3.36862      7.79533         0.000267      0.000428      0.000910
     -3.33214     -0.84867      7.89459        -0.000291      0.000510      0.002616
     -1.68221      0.08619      9.79187         0.001266      0.001973      0.000623
     -1.71612      1.33446      2.42786         0.000262      0.000079      0.001245
     -1.66105      1.09028      7.34099         0.000046     -0.001287     -0.001221
     -1.05186      1.90005      4.89213         0.007740     -0.005509     -0.000082
     -0.79422      3.53014      6.95583         0.000409     -0.001215     -0.001543
     -0.74239     -1.38069      7.76490        -0.000367     -0.000601      0.002538
     -0.51611     -1.06026     11.93856         0.000696     -0.000615     -0.000407
     -4.60125      1.48679      9.87844         0.008268     -0.002050     -0.000219
      0.78396     -3.49062      7.71606        -0.001307     -0.000928      0.000204
      0.87395      5.52945      6.61485         0.001399     -0.001372     -0.002473
      0.79284      1.11387      3.11644         0.002573      0.001367     -0.008122
      0.85832     -1.86297      9.84250         0.002007     -0.001082      0.000152
      0.90908      1.47203      6.63576         0.002100      0.000112      0.007391
      1.54825     -4.91613      9.80762         0.001858      0.000348      0.000490
      1.91733     -1.09422      7.57172         0.000141     -0.002114     -0.001348
      1.94800     -0.54689      4.84843        -0.005601      0.003698     -0.000191
     -2.11600      1.01950     12.22380         0.000097     -0.001185      0.000954
     -5.83236     -1.31988      7.21965         0.000471     -0.000301      0.000047
     -1.68756      6.00661      7.15429         0.002311     -0.001743      0.002078
      3.40747      1.22171      3.51256         0.001543     -0.001317      0.002860
      3.73363      0.89687      6.57001         0.001928     -0.002177     -0.000861
      4.57394      3.38472      6.99612        -0.000023     -0.000728      0.000161
     -4.59675     -1.82792      8.14790        -0.000421      0.000266      0.001836
     -1.84780     -0.26979      8.20481         0.000149      0.000604      0.002206
     -1.84813     -0.32930     11.35943         0.001350     -0.000469     -0.000080
     -0.64860      5.03146      6.36360         0.001600     -0.001654     -0.000260
     -0.60243      1.97531      6.46517         0.004016     -0.002701      0.002234
     -0.55907      1.98254      3.34860         0.004417     -0.000937     -0.002243
      0.73285     -1.93775      8.23224         0.000230     -0.001349      0.000489
      0.76481     -1.94234     11.44933         0.001135     -0.001297      0.000064
      0.92347     -4.98969      8.31626         0.001646     -0.000784      0.001366
      2.12785      0.27226      3.36337         0.001545      0.001211     -0.001646
      4.97291      1.88290      6.45341         0.001541     -0.000975      0.000166
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27551016 eV

  ML energy  without entropy=     -320.27551016  ML energy(sigma->0) =     -320.27551016

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.12209327 E(eV): -.32027551E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1207  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93991   -14.81200   -12.23087     0.32550    -0.42755     0.31467
  in kB     -27.75895   -29.49557   -24.35568     0.64819    -0.85139     0.62662
  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.   -27.759     -29.495     -24.356       0.648      -0.851       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)
 -----------------------------------------------------------------------------------
      2.15238      0.27643      6.57161         0.002100     -0.000721      0.002034
     -4.29489      2.30360      9.13505         0.000878     -0.007820     -0.009490
      1.09641     -1.76638      4.83235        -0.024638      0.017001     -0.001564
      0.09327     -1.48974      5.18325        -0.005322      0.008928     -0.001598
      1.05631     -2.17303      3.81645        -0.006457      0.003747     -0.000260
      1.56053     -2.48703      5.51446        -0.009886      0.002592      0.000427
     -5.05003     -1.76044      9.70793        -0.001662      0.000077      0.000520
     -4.19079     -3.36861      7.79535         0.000263      0.000425      0.000911
     -3.33214     -0.84866      7.89463        -0.000291      0.000506      0.002615
     -1.68218      0.08622      9.79188         0.001260      0.001976      0.000623
     -1.71612      1.33446      2.42788         0.000262      0.000076      0.001246
     -1.66105      1.09026      7.34097         0.000042     -0.001287     -0.001222
     -1.05174      1.89997      4.89213         0.007745     -0.005516     -0.000081
     -0.79421      3.53012      6.95580         0.000410     -0.001215     -0.001544
     -0.74240     -1.38070      7.76494        -0.000367     -0.000598      0.002541
     -0.51610     -1.06027     11.93855         0.000694     -0.000616     -0.000411
     -4.60111      1.48676      9.87843         0.008251     -0.002057     -0.000211
      0.78394     -3.49064      7.71607        -0.001305     -0.000927      0.000204
      0.87397      5.52943      6.61481         0.001397     -0.001368     -0.002472
      0.79289      1.11389      3.11631         0.002574      0.001366     -0.008125
      0.85835     -1.86299      9.84251         0.002011     -0.001082      0.000151
      0.90912      1.47204      6.63588         0.002097      0.000109      0.007398
      1.54829     -4.91612      9.80763         0.001858      0.000346      0.000491
      1.91733     -1.09425      7.57170         0.000142     -0.002114     -0.001351
      1.94791     -0.54683      4.84843        -0.005597      0.003702     -0.000192
     -2.11600      1.01948     12.22382         0.000102     -0.001183      0.000955
     -5.83235     -1.31989      7.21965         0.000470     -0.000300      0.000048
     -1.68752      6.00658      7.15432         0.002308     -0.001746      0.002079
      3.40749      1.22169      3.51260         0.001544     -0.001315      0.002852
      3.73367      0.89683      6.57000         0.001927     -0.002175     -0.000860
      4.57394      3.38470      6.99612        -0.000021     -0.000728      0.000160
     -4.59675     -1.82792      8.14792        -0.000423      0.000262      0.001836
     -1.84780     -0.26979      8.20483         0.000145      0.000606      0.002207
     -1.84812     -0.32931     11.35942         0.001348     -0.000466     -0.000081
     -0.64858      5.03144      6.36360         0.001599     -0.001653     -0.000260
     -0.60239      1.97528      6.46520         0.004015     -0.002703      0.002238
     -0.55903      1.98253      3.34858         0.004418     -0.000942     -0.002243
      0.73285     -1.93776      8.23225         0.000232     -0.001347      0.000488
      0.76482     -1.94235     11.44933         0.001136     -0.001296      0.000061
      0.92348     -4.98969      8.31627         0.001650     -0.000782      0.001365
      2.12786      0.27227      3.36336         0.001549      0.001214     -0.001652
      4.97293      1.88289      6.45342         0.001542     -0.000976      0.000168
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27556471 eV

  ML energy  without entropy=     -320.27556471  ML energy(sigma->0) =     -320.27556471

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.12372925 E(eV): -.32027556E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1208  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93907   -14.81129   -12.22973     0.32477    -0.42721     0.31412
  in kB     -27.75727   -29.49415   -24.35342     0.64673    -0.85071     0.62551
  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.   -27.757     -29.494     -24.353       0.647      -0.851       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)
 -----------------------------------------------------------------------------------
      2.15240      0.27642      6.57163         0.002101     -0.000719      0.002034
     -4.29487      2.30343      9.13485         0.000875     -0.007840     -0.009491
      1.09588     -1.76601      4.83232        -0.024631      0.017013     -0.001562
      0.09280     -1.48896      5.18311        -0.005319      0.008932     -0.001598
      1.05575     -2.17270      3.81643        -0.006455      0.003748     -0.000259
      1.55967     -2.48681      5.51449        -0.009886      0.002597      0.000428
     -5.05006     -1.76044      9.70794        -0.001662      0.000077      0.000520
     -4.19079     -3.36860      7.79536         0.000260      0.000423      0.000911
     -3.33215     -0.84865      7.89467        -0.000291      0.000503      0.002615
     -1.68216      0.08626      9.79189         0.001255      0.001980      0.000623
     -1.71611      1.33446      2.42790         0.000261      0.000074      0.001247
     -1.66105      1.09023      7.34095         0.000038     -0.001286     -0.001223
     -1.05161      1.89988      4.89213         0.007750     -0.005523     -0.000080
     -0.79421      3.53010      6.95578         0.000411     -0.001215     -0.001546
     -0.74240     -1.38071      7.76498        -0.000366     -0.000596      0.002544
     -0.51609     -1.06028     11.93855         0.000693     -0.000617     -0.000414
     -4.60097      1.48673      9.87843         0.008234     -0.002064     -0.000204
      0.78392     -3.49066      7.71607        -0.001303     -0.000925      0.000203
      0.87399      5.52940      6.61477         0.001395     -0.001364     -0.002471
      0.79293      1.11391      3.11617         0.002575      0.001365     -0.008127
      0.85839     -1.86301      9.84251         0.002015     -0.001081      0.000150
      0.90915      1.47204      6.63600         0.002095      0.000105      0.007405
      1.54832     -4.91612      9.80764         0.001858      0.000344      0.000491
      1.91734     -1.09429      7.57167         0.000142     -0.002114     -0.001353
      1.94781     -0.54677      4.84843        -0.005592      0.003707     -0.000193
     -2.11600      1.01947     12.22383         0.000106     -0.001181      0.000955
     -5.83234     -1.31989      7.21965         0.000470     -0.000300      0.000049
     -1.68748      6.00656      7.15435         0.002306     -0.001748      0.002079
      3.40752      1.22166      3.51265         0.001546     -0.001313      0.002844
      3.73370      0.89679      6.56998         0.001927     -0.002173     -0.000858
      4.57394      3.38469      6.99612        -0.000020     -0.000727      0.000159
     -4.59676     -1.82792      8.14793        -0.000425      0.000259      0.001836
     -1.84780     -0.26978      8.20485         0.000141      0.000607      0.002208
     -1.84811     -0.32931     11.35942         0.001347     -0.000462     -0.000081
     -0.64857      5.03143      6.36360         0.001598     -0.001653     -0.000261
     -0.60235      1.97526      6.46522         0.004014     -0.002705      0.002241
     -0.55899      1.98252      3.34855         0.004419     -0.000948     -0.002242
      0.73285     -1.93778      8.23225         0.000233     -0.001345      0.000487
      0.76483     -1.94236     11.44933         0.001137     -0.001295      0.000059
      0.92350     -4.98970      8.31629         0.001654     -0.000780      0.001364
      2.12788      0.27228      3.36334         0.001552      0.001216     -0.001658
      4.97294      1.88288      6.45342         0.001543     -0.000976      0.000169
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27561926 eV

  ML energy  without entropy=     -320.27561926  ML energy(sigma->0) =     -320.27561926

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.12536524 E(eV): -.32027562E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1209  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93822   -14.81058   -12.22860     0.32404    -0.42687     0.31356
  in kB     -27.75558   -29.49273   -24.35115     0.64527    -0.85004     0.62440
  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.   -27.755     -29.493     -24.351       0.645      -0.850       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)
 -----------------------------------------------------------------------------------
      2.15242      0.27641      6.57165         0.002102     -0.000716      0.002035
     -4.29485      2.30326      9.13464         0.000872     -0.007859     -0.009492
      1.09534     -1.76564      4.83229        -0.024625      0.017026     -0.001560
      0.09234     -1.48818      5.18297        -0.005315      0.008937     -0.001599
      1.05518     -2.17237      3.81640        -0.006453      0.003750     -0.000258
      1.55880     -2.48658      5.51453        -0.009885      0.002602      0.000429
     -5.05008     -1.76044      9.70795        -0.001662      0.000078      0.000520
     -4.19078     -3.36860      7.79538         0.000256      0.000421      0.000912
     -3.33215     -0.84864      7.89472        -0.000291      0.000499      0.002614
     -1.68214      0.08629      9.79190         0.001250      0.001984      0.000623
     -1.71611      1.33446      2.42792         0.000260      0.000072      0.001249
     -1.66104      1.09021      7.34093         0.000034     -0.001286     -0.001225
     -1.05148      1.89979      4.89213         0.007755     -0.005530     -0.000079
     -0.79420      3.53008      6.95575         0.000413     -0.001216     -0.001548
     -0.74241     -1.38072      7.76502        -0.000365     -0.000593      0.002548
     -0.51608     -1.06029     11.93854         0.000692     -0.000618     -0.000418
     -4.60084      1.48669      9.87842         0.008216     -0.002072     -0.000196
      0.78390     -3.49067      7.71607        -0.001302     -0.000924      0.000203
      0.87402      5.52938      6.61473         0.001393     -0.001360     -0.002469
      0.79297      1.11393      3.11604         0.002576      0.001364     -0.008130
      0.85842     -1.86302      9.84251         0.002019     -0.001080      0.000149
      0.90918      1.47204      6.63612         0.002092      0.000102      0.007412
      1.54835     -4.91611      9.80765         0.001857      0.000343      0.000491
      1.91734     -1.09432      7.57165         0.000143     -0.002115     -0.001356
      1.94772     -0.54671      4.84843        -0.005587      0.003712     -0.000194
     -2.11600      1.01945     12.22385         0.000111     -0.001179      0.000956
     -5.83233     -1.31990      7.21965         0.000469     -0.000299      0.000049
     -1.68745      6.00653      7.15439         0.002304     -0.001750      0.002079
      3.40754      1.22164      3.51270         0.001548     -0.001312      0.002836
      3.73373      0.89676      6.56997         0.001926     -0.002171     -0.000857
      4.57394      3.38468      6.99613        -0.000019     -0.000727      0.000159
     -4.59676     -1.82792      8.14795        -0.000427      0.000256      0.001836
     -1.84779     -0.26978      8.20487         0.000138      0.000609      0.002209
     -1.84810     -0.32932     11.35942         0.001346     -0.000459     -0.000082
     -0.64855      5.03141      6.36360         0.001597     -0.001652     -0.000261
     -0.60231      1.97523      6.46524         0.004013     -0.002708      0.002244
     -0.55895      1.98251      3.34853         0.004420     -0.000953     -0.002242
      0.73286     -1.93779      8.23226         0.000235     -0.001343      0.000486
      0.76484     -1.94237     11.44933         0.001138     -0.001295      0.000057
      0.92351     -4.98971      8.31630         0.001658     -0.000778      0.001362
      2.12789      0.27229      3.36333         0.001555      0.001219     -0.001663
      4.97296      1.88287      6.45342         0.001544     -0.000976      0.000170
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27567383 eV

  ML energy  without entropy=     -320.27567383  ML energy(sigma->0) =     -320.27567383

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.12700125 E(eV): -.32027567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1210  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93737   -14.80986   -12.22746     0.32331    -0.42653     0.31300
  in kB     -27.75388   -29.49130   -24.34889     0.64382    -0.84936     0.62329
  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.   -27.754     -29.491     -24.349       0.644      -0.849       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)
 -----------------------------------------------------------------------------------
      2.15244      0.27641      6.57167         0.002103     -0.000714      0.002035
     -4.29484      2.30310      9.13443         0.000869     -0.007879     -0.009494
      1.09480     -1.76527      4.83225        -0.024619      0.017038     -0.001558
      0.09187     -1.48741      5.18283        -0.005311      0.008942     -0.001600
      1.05462     -2.17205      3.81638        -0.006451      0.003752     -0.000256
      1.55794     -2.48636      5.51457        -0.009885      0.002608      0.000431
     -5.05011     -1.76044      9.70796        -0.001662      0.000078      0.000520
     -4.19078     -3.36859      7.79539         0.000253      0.000418      0.000913
     -3.33216     -0.84864      7.89476        -0.000291      0.000495      0.002613
     -1.68212      0.08632      9.79191         0.001245      0.001988      0.000623
     -1.71611      1.33446      2.42794         0.000259      0.000070      0.001250
     -1.66104      1.09019      7.34091         0.000030     -0.001286     -0.001226
     -1.05136      1.89970      4.89213         0.007760     -0.005537     -0.000078
     -0.79419      3.53006      6.95573         0.000414     -0.001216     -0.001550
     -0.74242     -1.38073      7.76506        -0.000364     -0.000590      0.002551
     -0.51607     -1.06029     11.93853         0.000691     -0.000620     -0.000421
     -4.60070      1.48666      9.87842         0.008199     -0.002079     -0.000188
      0.78388     -3.49069      7.71608        -0.001300     -0.000923      0.000202
      0.87404      5.52936      6.61469         0.001391     -0.001357     -0.002468
      0.79301      1.11396      3.11591         0.002576      0.001363     -0.008132
      0.85845     -1.86304      9.84252         0.002023     -0.001080      0.000148
      0.90922      1.47204      6.63624         0.002089      0.000098      0.007419
      1.54838     -4.91610      9.80766         0.001857      0.000341      0.000491
      1.91734     -1.09436      7.57163         0.000144     -0.002115     -0.001358
      1.94763     -0.54665      4.84842        -0.005582      0.003716     -0.000195
     -2.11600      1.01943     12.22386         0.000115     -0.001177      0.000957
     -5.83233     -1.31990      7.21965         0.000468     -0.000298      0.000050
     -1.68741      6.00650      7.15442         0.002301     -0.001753      0.002080
      3.40757      1.22162      3.51274         0.001549     -0.001310      0.002829
      3.73376      0.89672      6.56996         0.001926     -0.002169     -0.000855
      4.57393      3.38467      6.99613        -0.000018     -0.000726      0.000158
     -4.59676     -1.82791      8.14797        -0.000429      0.000252      0.001836
     -1.84779     -0.26977      8.20489         0.000134      0.000611      0.002209
     -1.84808     -0.32932     11.35942         0.001345     -0.000456     -0.000082
     -0.64854      5.03140      6.36359         0.001596     -0.001651     -0.000261
     -0.60228      1.97521      6.46526         0.004011     -0.002710      0.002247
     -0.55891      1.98250      3.34851         0.004421     -0.000959     -0.002242
      0.73286     -1.93780      8.23226         0.000237     -0.001341      0.000485
      0.76485     -1.94238     11.44933         0.001139     -0.001294      0.000055
      0.92353     -4.98972      8.31631         0.001661     -0.000776      0.001361
      2.12791      0.27230      3.36331         0.001559      0.001222     -0.001669
      4.97297      1.88286      6.45342         0.001546     -0.000976      0.000171
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27572840 eV

  ML energy  without entropy=     -320.27572840  ML energy(sigma->0) =     -320.27572840

      MLFF:  cpu time      0.0147: real time      0.0149
     LOOP+:  cpu time      0.0147: real time      0.0149

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.12863727 E(eV): -.32027573E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1211  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93655   -14.80928   -12.22635     0.32266    -0.42613     0.31241
  in kB     -27.75226   -29.49014   -24.34667     0.64251    -0.84856     0.62211
  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.   -27.752     -29.490     -24.347       0.642      -0.849       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)
 -----------------------------------------------------------------------------------
      2.15246      0.27640      6.57169         0.002105     -0.000712      0.002035
     -4.29482      2.30293      9.13423         0.000866     -0.007899     -0.009495
      1.09427     -1.76490      4.83222        -0.024613      0.017051     -0.001556
      0.09141     -1.48663      5.18269        -0.005308      0.008947     -0.001601
      1.05406     -2.17172      3.81636        -0.006448      0.003753     -0.000255
      1.55708     -2.48614      5.51460        -0.009884      0.002613      0.000433
     -5.05014     -1.76044      9.70797        -0.001661      0.000079      0.000520
     -4.19078     -3.36858      7.79540         0.000266      0.000384      0.000929
     -3.33216     -0.84863      7.89480        -0.000291      0.000492      0.002613
     -1.68210      0.08635      9.79192         0.001240      0.001992      0.000623
     -1.71610      1.33447      2.42796         0.000258      0.000068      0.001251
     -1.66104      1.09017      7.34089         0.000026     -0.001286     -0.001227
     -1.05123      1.89961      4.89212         0.007765     -0.005544     -0.000078
     -0.79419      3.53004      6.95570         0.000416     -0.001217     -0.001551
     -0.74242     -1.38074      7.76510        -0.000364     -0.000588      0.002554
     -0.51606     -1.06030     11.93853         0.000690     -0.000621     -0.000425
     -4.60057      1.48663      9.87842         0.008183     -0.002087     -0.000180
      0.78386     -3.49070      7.71608        -0.001298     -0.000922      0.000202
      0.87406      5.52934      6.61465         0.001389     -0.001353     -0.002467
      0.79305      1.11398      3.11578         0.002577      0.001362     -0.008135
      0.85848     -1.86306      9.84252         0.002027     -0.001079      0.000147
      0.90925      1.47204      6.63636         0.002086      0.000095      0.007426
      1.54841     -4.91610      9.80766         0.001857      0.000339      0.000492
      1.91734     -1.09439      7.57161         0.000145     -0.002115     -0.001361
      1.94754     -0.54659      4.84842        -0.005595      0.003753     -0.000212
     -2.11599      1.01941     12.22388         0.000120     -0.001176      0.000958
     -5.83232     -1.31991      7.21965         0.000468     -0.000298      0.000051
     -1.68737      6.00647      7.15446         0.002299     -0.001755      0.002080
      3.40759      1.22160      3.51279         0.001551     -0.001308      0.002821
      3.73379      0.89669      6.56994         0.001926     -0.002167     -0.000854
      4.57393      3.38466      6.99613        -0.000016     -0.000726      0.000157
     -4.59677     -1.82791      8.14798        -0.000431      0.000249      0.001836
     -1.84779     -0.26976      8.20491         0.000130      0.000613      0.002210
     -1.84807     -0.32933     11.35942         0.001343     -0.000452     -0.000082
     -0.64852      5.03138      6.36359         0.001595     -0.001651     -0.000261
     -0.60224      1.97518      6.46528         0.004010     -0.002712      0.002251
     -0.55887      1.98250      3.34849         0.004422     -0.000965     -0.002242
      0.73286     -1.93782      8.23226         0.000239     -0.001339      0.000483
      0.76486     -1.94240     11.44933         0.001140     -0.001293      0.000052
      0.92354     -4.98972      8.31632         0.001665     -0.000774      0.001359
      2.12792      0.27231      3.36330         0.001562      0.001224     -0.001674
      4.97299      1.88286      6.45342         0.001547     -0.000975      0.000172
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27578298 eV

  ML energy  without entropy=     -320.27578298  ML energy(sigma->0) =     -320.27578298

      MLFF:  cpu time      0.0164: real time      0.0264
     LOOP+:  cpu time      0.0164: real time      0.0264

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.13027331 E(eV): -.32027578E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1212  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93570   -14.80856   -12.22520     0.32193    -0.42579     0.31185
  in kB     -27.75055   -29.48871   -24.34440     0.64107    -0.84789     0.62100
  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.   -27.750     -29.489     -24.344       0.641      -0.848       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)
 -----------------------------------------------------------------------------------
      2.15248      0.27639      6.57171         0.002106     -0.000709      0.002036
     -4.29480      2.30276      9.13402         0.000862     -0.007919     -0.009497
      1.09373     -1.76454      4.83218        -0.024607      0.017065     -0.001554
      0.09094     -1.48586      5.18255        -0.005304      0.008951     -0.001601
      1.05350     -2.17140      3.81633        -0.006446      0.003755     -0.000254
      1.55622     -2.48591      5.51464        -0.009883      0.002618      0.000434
     -5.05016     -1.76044      9.70798        -0.001661      0.000079      0.000520
     -4.19077     -3.36857      7.79542         0.000263      0.000386      0.000929
     -3.33217     -0.84862      7.89484        -0.000291      0.000488      0.002612
     -1.68208      0.08639      9.79193         0.001235      0.001996      0.000623
     -1.71610      1.33447      2.42798         0.000257      0.000066      0.001252
     -1.66104      1.09015      7.34087         0.000022     -0.001285     -0.001228
     -1.05110      1.89952      4.89212         0.007770     -0.005552     -0.000077
     -0.79418      3.53002      6.95568         0.000417     -0.001217     -0.001553
     -0.74243     -1.38075      7.76514        -0.000363     -0.000585      0.002557
     -0.51604     -1.06032     11.93852         0.000689     -0.000622     -0.000429
     -4.60043      1.48659      9.87841         0.008166     -0.002095     -0.000172
      0.78384     -3.49072      7.71608        -0.001297     -0.000920      0.000201
      0.87409      5.52931      6.61461         0.001387     -0.001349     -0.002465
      0.79309      1.11400      3.11564         0.002578      0.001361     -0.008137
      0.85852     -1.86308      9.84252         0.002031     -0.001078      0.000146
      0.90929      1.47205      6.63648         0.002084      0.000091      0.007433
      1.54844     -4.91609      9.80767         0.001856      0.000337      0.000492
      1.91734     -1.09443      7.57159         0.000145     -0.002115     -0.001363
      1.94745     -0.54653      4.84842        -0.005591      0.003755     -0.000211
     -2.11599      1.01939     12.22390         0.000124     -0.001174      0.000958
     -5.83231     -1.31991      7.21965         0.000468     -0.000298      0.000052
     -1.68733      6.00644      7.15449         0.002296     -0.001758      0.002080
      3.40762      1.22158      3.51284         0.001553     -0.001306      0.002813
      3.73382      0.89665      6.56993         0.001925     -0.002165     -0.000852
      4.57393      3.38464      6.99613        -0.000015     -0.000725      0.000156
     -4.59677     -1.82791      8.14800        -0.000433      0.000244      0.001836
     -1.84779     -0.26976      8.20493         0.000127      0.000615      0.002211
     -1.84806     -0.32933     11.35942         0.001342     -0.000449     -0.000083
     -0.64851      5.03137      6.36359         0.001594     -0.001650     -0.000261
     -0.60220      1.97516      6.46530         0.004009     -0.002714      0.002253
     -0.55882      1.98249      3.34847         0.004423     -0.000972     -0.002241
      0.73286     -1.93783      8.23227         0.000240     -0.001337      0.000482
      0.76487     -1.94241     11.44933         0.001141     -0.001293      0.000050
      0.92356     -4.98973      8.31634         0.001669     -0.000773      0.001358
      2.12794      0.27232      3.36328         0.001565      0.001227     -0.001681
      4.97300      1.88285      6.45342         0.001548     -0.000975      0.000173
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27583757 eV

  ML energy  without entropy=     -320.27583757  ML energy(sigma->0) =     -320.27583757

      MLFF:  cpu time      0.0144: real time      0.0153
     LOOP+:  cpu time      0.0144: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.13190937 E(eV): -.32027584E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1213  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93484   -14.80784   -12.22405     0.32121    -0.42545     0.31129
  in kB     -27.74885   -29.48728   -24.34211     0.63964    -0.84722     0.61988
  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.   -27.749     -29.487     -24.342       0.640      -0.847       0.620
  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)
 -----------------------------------------------------------------------------------
      2.15251      0.27639      6.57173         0.002107     -0.000706      0.002036
     -4.29478      2.30259      9.13381         0.000859     -0.007939     -0.009499
      1.09319     -1.76417      4.83215        -0.024601      0.017079     -0.001551
      0.09048     -1.48508      5.18242        -0.005301      0.008956     -0.001602
      1.05293     -2.17107      3.81631        -0.006444      0.003756     -0.000253
      1.55536     -2.48569      5.51468        -0.009882      0.002624      0.000436
     -5.05019     -1.76044      9.70799        -0.001661      0.000080      0.000520
     -4.19077     -3.36857      7.79543         0.000259      0.000391      0.000929
     -3.33217     -0.84861      7.89489        -0.000292      0.000484      0.002611
     -1.68206      0.08642      9.79194         0.001229      0.002000      0.000623
     -1.71609      1.33447      2.42800         0.000256      0.000063      0.001253
     -1.66104      1.09013      7.34085         0.000017     -0.001285     -0.001229
     -1.05098      1.89943      4.89212         0.007774     -0.005559     -0.000075
     -0.79417      3.53000      6.95565         0.000418     -0.001218     -0.001555
     -0.74243     -1.38076      7.76518        -0.000362     -0.000583      0.002560
     -0.51603     -1.06033     11.93851         0.000688     -0.000623     -0.000432
     -4.60030      1.48656      9.87841         0.008149     -0.002103     -0.000163
      0.78381     -3.49073      7.71609        -0.001295     -0.000919      0.000201
      0.87411      5.52929      6.61457         0.001385     -0.001345     -0.002464
      0.79314      1.11402      3.11551         0.002579      0.001360     -0.008140
      0.85855     -1.86310      9.84252         0.002034     -0.001077      0.000146
      0.90932      1.47205      6.63660         0.002081      0.000088      0.007440
      1.54847     -4.91609      9.80768         0.001856      0.000336      0.000492
      1.91735     -1.09446      7.57156         0.000146     -0.002116     -0.001366
      1.94736     -0.54647      4.84841        -0.005586      0.003757     -0.000210
     -2.11599      1.01937     12.22391         0.000129     -0.001172      0.000959
     -5.83230     -1.31991      7.21966         0.000467     -0.000297      0.000053
     -1.68729      6.00641      7.15452         0.002294     -0.001761      0.002081
      3.40764      1.22156      3.51288         0.001555     -0.001304      0.002806
      3.73385      0.89662      6.56991         0.001925     -0.002163     -0.000851
      4.57393      3.38463      6.99614        -0.000014     -0.000724      0.000155
     -4.59678     -1.82791      8.14802        -0.000434      0.000238      0.001836
     -1.84779     -0.26975      8.20495         0.000123      0.000617      0.002212
     -1.84805     -0.32933     11.35942         0.001341     -0.000446     -0.000083
     -0.64850      5.03135      6.36359         0.001593     -0.001649     -0.000261
     -0.60216      1.97513      6.46532         0.004008     -0.002716      0.002256
     -0.55878      1.98248      3.34845         0.004424     -0.000980     -0.002240
      0.73286     -1.93784      8.23227         0.000242     -0.001335      0.000481
      0.76488     -1.94242     11.44933         0.001142     -0.001292      0.000048
      0.92357     -4.98974      8.31635         0.001672     -0.000771      0.001357
      2.12795      0.27234      3.36327         0.001568      0.001231     -0.001688
      4.97301      1.88284      6.45343         0.001550     -0.000975      0.000175
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27589217 eV

  ML energy  without entropy=     -320.27589217  ML energy(sigma->0) =     -320.27589217

      MLFF:  cpu time      0.0154: real time      0.0173
     LOOP+:  cpu time      0.0154: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.13354544 E(eV): -.32027589E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1214  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93398   -14.80712   -12.22290     0.32050    -0.42512     0.31073
  in kB     -27.74713   -29.48584   -24.33982     0.63821    -0.84655     0.61876
  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.   -27.747     -29.486     -24.340       0.638      -0.847       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)
 -----------------------------------------------------------------------------------
      2.15253      0.27638      6.57175         0.002108     -0.000703      0.002036
     -4.29476      2.30242      9.13361         0.000855     -0.007960     -0.009501
      1.09266     -1.76380      4.83212        -0.024595      0.017093     -0.001549
      0.09002     -1.48430      5.18228        -0.005298      0.008961     -0.001602
      1.05237     -2.17074      3.81629        -0.006442      0.003758     -0.000252
      1.55450     -2.48546      5.51471        -0.009881      0.002630      0.000437
     -5.05022     -1.76043      9.70799        -0.001661      0.000081      0.000519
     -4.19076     -3.36856      7.79545         0.000254      0.000398      0.000929
     -3.33218     -0.84860      7.89493        -0.000292      0.000480      0.002610
     -1.68204      0.08645      9.79195         0.001224      0.002004      0.000623
     -1.71609      1.33447      2.42802         0.000255      0.000061      0.001255
     -1.66104      1.09011      7.34083         0.000014     -0.001285     -0.001230
     -1.05085      1.89934      4.89212         0.007779     -0.005566     -0.000074
     -0.79417      3.52998      6.95562         0.000419     -0.001218     -0.001557
     -0.74244     -1.38077      7.76523        -0.000361     -0.000580      0.002564
     -0.51602     -1.06034     11.93851         0.000687     -0.000624     -0.000436
     -4.60016      1.48653      9.87841         0.008133     -0.002112     -0.000155
      0.78379     -3.49075      7.71609        -0.001293     -0.000918      0.000200
      0.87413      5.52927      6.61453         0.001383     -0.001341     -0.002463
      0.79318      1.11405      3.11538         0.002580      0.001359     -0.008143
      0.85858     -1.86311      9.84252         0.002038     -0.001076      0.000145
      0.90936      1.47205      6.63672         0.002079      0.000085      0.007447
      1.54850     -4.91608      9.80769         0.001856      0.000334      0.000492
      1.91735     -1.09450      7.57154         0.000147     -0.002116     -0.001369
      1.94726     -0.54641      4.84841        -0.005582      0.003757     -0.000208
     -2.11599      1.01935     12.22393         0.000133     -0.001170      0.000960
     -5.83230     -1.31992      7.21966         0.000467     -0.000297      0.000054
     -1.68726      6.00639      7.15456         0.002292     -0.001763      0.002081
      3.40767      1.22153      3.51293         0.001557     -0.001302      0.002798
      3.73389      0.89658      6.56990         0.001924     -0.002161     -0.000849
      4.57393      3.38462      6.99614        -0.000013     -0.000724      0.000154
     -4.59678     -1.82790      8.14803        -0.000434      0.000231      0.001835
     -1.84779     -0.26975      8.20497         0.000120      0.000619      0.002213
     -1.84803     -0.32934     11.35942         0.001340     -0.000443     -0.000084
     -0.64848      5.03134      6.36358         0.001593     -0.001649     -0.000261
     -0.60213      1.97511      6.46534         0.004007     -0.002718      0.002259
     -0.55874      1.98247      3.34843         0.004425     -0.000989     -0.002239
      0.73287     -1.93785      8.23228         0.000244     -0.001333      0.000480
      0.76489     -1.94243     11.44933         0.001142     -0.001292      0.000045
      0.92359     -4.98975      8.31636         0.001675     -0.000769      0.001355
      2.12796      0.27235      3.36325         0.001571      0.001235     -0.001695
      4.97303      1.88283      6.45343         0.001552     -0.000975      0.000176
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27594679 eV

  ML energy  without entropy=     -320.27594679  ML energy(sigma->0) =     -320.27594679

      MLFF:  cpu time      0.0136: real time      0.0219
     LOOP+:  cpu time      0.0136: real time      0.0219

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.13518153 E(eV): -.32027595E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1215  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93312   -14.80640   -12.22175     0.31978    -0.42478     0.31017
  in kB     -27.74542   -29.48440   -24.33753     0.63679    -0.84587     0.61764
  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.   -27.745     -29.484     -24.338       0.637      -0.846       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)
 -----------------------------------------------------------------------------------
      2.15255      0.27637      6.57177         0.002109     -0.000701      0.002036
     -4.29474      2.30225      9.13340         0.000851     -0.007980     -0.009503
      1.09212     -1.76343      4.83208        -0.024588      0.017106     -0.001547
      0.08955     -1.48352      5.18214        -0.005295      0.008965     -0.001602
      1.05181     -2.17042      3.81627        -0.006440      0.003759     -0.000251
      1.55364     -2.48523      5.51475        -0.009880      0.002636      0.000439
     -5.05025     -1.76043      9.70800        -0.001661      0.000081      0.000519
     -4.19076     -3.36855      7.79546         0.000250      0.000404      0.000930
     -3.33218     -0.84859      7.89497        -0.000292      0.000476      0.002609
     -1.68202      0.08648      9.79196         0.001219      0.002007      0.000623
     -1.71608      1.33447      2.42804         0.000254      0.000059      0.001256
     -1.66104      1.09009      7.34081         0.000010     -0.001285     -0.001231
     -1.05073      1.89925      4.89212         0.007784     -0.005574     -0.000073
     -0.79416      3.52996      6.95560         0.000421     -0.001218     -0.001559
     -0.74245     -1.38078      7.76527        -0.000360     -0.000578      0.002567
     -0.51601     -1.06035     11.93850         0.000686     -0.000625     -0.000439
     -4.60003      1.48649      9.87840         0.008116     -0.002120     -0.000147
      0.78377     -3.49076      7.71609        -0.001291     -0.000916      0.000200
      0.87415      5.52925      6.61449         0.001381     -0.001338     -0.002461
      0.79322      1.11407      3.11525         0.002581      0.001358     -0.008146
      0.85862     -1.86313      9.84253         0.002042     -0.001076      0.000144
      0.90939      1.47205      6.63684         0.002076      0.000082      0.007454
      1.54853     -4.91608      9.80770         0.001855      0.000333      0.000492
      1.91735     -1.09453      7.57152         0.000148     -0.002116     -0.001371
      1.94717     -0.54635      4.84841        -0.005578      0.003757     -0.000206
     -2.11599      1.01933     12.22394         0.000137     -0.001168      0.000960
     -5.83229     -1.31992      7.21966         0.000467     -0.000297      0.000055
     -1.68722      6.00636      7.15459         0.002290     -0.001766      0.002082
      3.40769      1.22151      3.51298         0.001559     -0.001300      0.002790
      3.73392      0.89655      6.56989         0.001924     -0.002158     -0.000848
      4.57393      3.38461      6.99614        -0.000011     -0.000723      0.000153
     -4.59678     -1.82790      8.14805        -0.000435      0.000225      0.001835
     -1.84779     -0.26974      8.20499         0.000116      0.000620      0.002213
     -1.84802     -0.32934     11.35942         0.001338     -0.000440     -0.000084
     -0.64847      5.03132      6.36358         0.001592     -0.001648     -0.000262
     -0.60209      1.97508      6.46536         0.004006     -0.002720      0.002262
     -0.55870      1.98246      3.34841         0.004426     -0.000998     -0.002238
      0.73287     -1.93787      8.23228         0.000246     -0.001331      0.000478
      0.76490     -1.94244     11.44933         0.001143     -0.001291      0.000043
      0.92361     -4.98975      8.31638         0.001679     -0.000767      0.001354
      2.12798      0.27236      3.36324         0.001574      0.001239     -0.001702
      4.97304      1.88282      6.45343         0.001553     -0.000975      0.000177
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27600141 eV

  ML energy  without entropy=     -320.27600141  ML energy(sigma->0) =     -320.27600141

      MLFF:  cpu time      0.0132: real time      0.0134
     LOOP+:  cpu time      0.0132: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.13681764 E(eV): -.32027600E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1216  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93225   -14.80567   -12.22060     0.31907    -0.42444     0.30960
  in kB     -27.74369   -29.48296   -24.33523     0.63537    -0.84520     0.61652
  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.   -27.744     -29.483     -24.335       0.635      -0.845       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)
 -----------------------------------------------------------------------------------
      2.15257      0.27637      6.57179         0.002110     -0.000698      0.002036
     -4.29472      2.30207      9.13319         0.000847     -0.008001     -0.009505
      1.09159     -1.76306      4.83205        -0.024583      0.017120     -0.001545
      0.08909     -1.48275      5.18200        -0.005292      0.008970     -0.001603
      1.05125     -2.17009      3.81624        -0.006439      0.003761     -0.000250
      1.55278     -2.48501      5.51479        -0.009880      0.002643      0.000440
     -5.05027     -1.76043      9.70801        -0.001661      0.000082      0.000519
     -4.19075     -3.36855      7.79548         0.000246      0.000409      0.000930
     -3.33219     -0.84859      7.89501        -0.000292      0.000472      0.002609
     -1.68200      0.08651      9.79197         0.001214      0.002011      0.000623
     -1.71608      1.33447      2.42806         0.000253      0.000057      0.001257
     -1.66104      1.09007      7.34079         0.000006     -0.001285     -0.001232
     -1.05060      1.89916      4.89212         0.007788     -0.005582     -0.000072
     -0.79415      3.52994      6.95557         0.000422     -0.001219     -0.001561
     -0.74245     -1.38079      7.76531        -0.000359     -0.000575      0.002570
     -0.51600     -1.06036     11.93849         0.000685     -0.000626     -0.000442
     -4.59989      1.48646      9.87840         0.008100     -0.002129     -0.000139
      0.78375     -3.49078      7.71610        -0.001290     -0.000915      0.000199
      0.87418      5.52922      6.61445         0.001379     -0.001334     -0.002460
      0.79326      1.11409      3.11511         0.002581      0.001357     -0.008150
      0.85865     -1.86315      9.84253         0.002046     -0.001075      0.000143
      0.90942      1.47205      6.63696         0.002074      0.000079      0.007461
      1.54856     -4.91607      9.80770         0.001855      0.000331      0.000493
      1.91735     -1.09456      7.57150         0.000148     -0.002116     -0.001374
      1.94708     -0.54629      4.84840        -0.005574      0.003758     -0.000204
     -2.11599      1.01931     12.22396         0.000142     -0.001166      0.000961
     -5.83228     -1.31993      7.21966         0.000467     -0.000297      0.000056
     -1.68718      6.00633      7.15463         0.002288     -0.001769      0.002083
      3.40772      1.22149      3.51302         0.001561     -0.001298      0.002783
      3.73395      0.89651      6.56987         0.001924     -0.002156     -0.000846
      4.57393      3.38460      6.99614        -0.000010     -0.000722      0.000152
     -4.59679     -1.82790      8.14807        -0.000436      0.000219      0.001835
     -1.84779     -0.26974      8.20501         0.000113      0.000622      0.002214
     -1.84801     -0.32935     11.35942         0.001337     -0.000436     -0.000085
     -0.64845      5.03131      6.36358         0.001591     -0.001647     -0.000262
     -0.60205      1.97506      6.46538         0.004006     -0.002722      0.002265
     -0.55866      1.98245      3.34839         0.004427     -0.001005     -0.002237
      0.73287     -1.93788      8.23229         0.000248     -0.001328      0.000477
      0.76491     -1.94246     11.44934         0.001144     -0.001290      0.000041
      0.92362     -4.98976      8.31639         0.001683     -0.000765      0.001352
      2.12799      0.27237      3.36322         0.001578      0.001242     -0.001709
      4.97306      1.88281      6.45343         0.001554     -0.000975      0.000178
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27605604 eV

  ML energy  without entropy=     -320.27605604  ML energy(sigma->0) =     -320.27605604

      MLFF:  cpu time      0.0145: real time      0.0148
     LOOP+:  cpu time      0.0145: real time      0.0148

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.13845376 E(eV): -.32027606E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1217  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93138   -14.80494   -12.21945     0.31836    -0.42410     0.30904
  in kB     -27.74196   -29.48151   -24.33293     0.63395    -0.84452     0.61540
  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.   -27.742     -29.481     -24.333       0.634      -0.845       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)
 -----------------------------------------------------------------------------------
      2.15259      0.27636      6.57181         0.002111     -0.000695      0.002036
     -4.29470      2.30190      9.13299         0.000843     -0.008022     -0.009507
      1.09105     -1.76269      4.83201        -0.024577      0.017133     -0.001542
      0.08863     -1.48197      5.18186        -0.005289      0.008975     -0.001603
      1.05069     -2.16977      3.81622        -0.006437      0.003763     -0.000249
      1.55192     -2.48478      5.51483        -0.009879      0.002649      0.000442
     -5.05030     -1.76043      9.70802        -0.001661      0.000083      0.000519
     -4.19075     -3.36854      7.79549         0.000242      0.000410      0.000930
     -3.33219     -0.84858      7.89506        -0.000292      0.000468      0.002608
     -1.68198      0.08655      9.79198         0.001209      0.002015      0.000623
     -1.71608      1.33447      2.42808         0.000253      0.000055      0.001258
     -1.66104      1.09005      7.34077         0.000002     -0.001284     -0.001233
     -1.05047      1.89907      4.89212         0.007793     -0.005589     -0.000071
     -0.79415      3.52992      6.95555         0.000423     -0.001219     -0.001563
     -0.74246     -1.38080      7.76535        -0.000359     -0.000573      0.002573
     -0.51599     -1.06037     11.93849         0.000684     -0.000627     -0.000446
     -4.59976      1.48642      9.87840         0.008084     -0.002138     -0.000131
      0.78373     -3.49079      7.71610        -0.001288     -0.000914      0.000199
      0.87420      5.52920      6.61441         0.001378     -0.001330     -0.002459
      0.79331      1.11411      3.11498         0.002582      0.001356     -0.008153
      0.85868     -1.86317      9.84253         0.002050     -0.001074      0.000142
      0.90946      1.47205      6.63708         0.002071      0.000076      0.007468
      1.54859     -4.91607      9.80771         0.001855      0.000330      0.000493
      1.91736     -1.09460      7.57147         0.000149     -0.002116     -0.001376
      1.94699     -0.54622      4.84840        -0.005570      0.003759     -0.000202
     -2.11598      1.01929     12.22397         0.000146     -0.001164      0.000962
     -5.83227     -1.31993      7.21966         0.000467     -0.000297      0.000057
     -1.68714      6.00630      7.15466         0.002285     -0.001771      0.002083
      3.40774      1.22147      3.51307         0.001562     -0.001297      0.002775
      3.73398      0.89648      6.56986         0.001924     -0.002154     -0.000845
      4.57393      3.38458      6.99615        -0.000009     -0.000722      0.000152
     -4.59679     -1.82790      8.14809        -0.000437      0.000215      0.001836
     -1.84778     -0.26973      8.20503         0.000109      0.000624      0.002215
     -1.84800     -0.32935     11.35942         0.001336     -0.000433     -0.000085
     -0.64844      5.03129      6.36358         0.001590     -0.001647     -0.000263
     -0.60202      1.97503      6.46540         0.004005     -0.002724      0.002268
     -0.55862      1.98244      3.34837         0.004428     -0.001012     -0.002237
      0.73287     -1.93789      8.23229         0.000249     -0.001326      0.000476
      0.76493     -1.94247     11.44934         0.001146     -0.001289      0.000039
      0.92364     -4.98977      8.31640         0.001686     -0.000763      0.001351
      2.12801      0.27238      3.36320         0.001581      0.001245     -0.001716
      4.97307      1.88280      6.45343         0.001556     -0.000974      0.000178
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27611068 eV

  ML energy  without entropy=     -320.27611068  ML energy(sigma->0) =     -320.27611068

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.14008990 E(eV): -.32027611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1218  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.93051   -14.80422   -12.21829     0.31764    -0.42376     0.30847
  in kB     -27.74023   -29.48006   -24.33063     0.63253    -0.84384     0.61427
  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.   -27.740     -29.480     -24.331       0.632      -0.844       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)
 -----------------------------------------------------------------------------------
      2.15261      0.27635      6.57183         0.002112     -0.000692      0.002036
     -4.29468      2.30173      9.13278         0.000838     -0.008043     -0.009509
      1.09052     -1.76231      4.83198        -0.024572      0.017147     -0.001540
      0.08817     -1.48119      5.18172        -0.005286      0.008979     -0.001604
      1.05013     -2.16944      3.81620        -0.006435      0.003765     -0.000248
      1.55106     -2.48455      5.51486        -0.009879      0.002654      0.000443
     -5.05033     -1.76043      9.70803        -0.001661      0.000084      0.000519
     -4.19075     -3.36853      7.79551         0.000238      0.000410      0.000930
     -3.33220     -0.84857      7.89510        -0.000291      0.000465      0.002607
     -1.68196      0.08658      9.79199         0.001204      0.002019      0.000623
     -1.71607      1.33447      2.42810         0.000252      0.000053      0.001259
     -1.66104      1.09002      7.34075        -0.000002     -0.001284     -0.001234
     -1.05035      1.89898      4.89211         0.007797     -0.005597     -0.000071
     -0.79414      3.52990      6.95552         0.000424     -0.001220     -0.001565
     -0.74246     -1.38081      7.76539        -0.000358     -0.000571      0.002576
     -0.51598     -1.06038     11.93848         0.000683     -0.000628     -0.000449
     -4.59963      1.48639      9.87839         0.008068     -0.002147     -0.000122
      0.78371     -3.49081      7.71610        -0.001286     -0.000913      0.000198
      0.87422      5.52918      6.61437         0.001376     -0.001326     -0.002457
      0.79335      1.11414      3.11485         0.002582      0.001355     -0.008157
      0.85871     -1.86318      9.84253         0.002054     -0.001073      0.000141
      0.90949      1.47206      6.63720         0.002069      0.000073      0.007475
      1.54862     -4.91606      9.80772         0.001855      0.000328      0.000493
      1.91736     -1.09463      7.57145         0.000149     -0.002116     -0.001379
      1.94690     -0.54616      4.84840        -0.005565      0.003761     -0.000202
     -2.11598      1.01927     12.22399         0.000150     -0.001162      0.000963
     -5.83227     -1.31994      7.21966         0.000467     -0.000297      0.000057
     -1.68711      6.00627      7.15469         0.002283     -0.001774      0.002084
      3.40777      1.22145      3.51312         0.001563     -0.001295      0.002768
      3.73401      0.89644      6.56984         0.001924     -0.002152     -0.000843
      4.57393      3.38457      6.99615        -0.000007     -0.000722      0.000151
     -4.59679     -1.82789      8.14810        -0.000439      0.000212      0.001836
     -1.84778     -0.26973      8.20505         0.000105      0.000625      0.002216
     -1.84798     -0.32936     11.35942         0.001335     -0.000430     -0.000086
     -0.64842      5.03128      6.36357         0.001589     -0.001646     -0.000264
     -0.60198      1.97501      6.46542         0.004004     -0.002726      0.002271
     -0.55858      1.98243      3.34835         0.004429     -0.001017     -0.002236
      0.73288     -1.93790      8.23230         0.000251     -0.001324      0.000474
      0.76494     -1.94248     11.44934         0.001147     -0.001288      0.000037
      0.92365     -4.98977      8.31641         0.001690     -0.000761      0.001349
      2.12802      0.27239      3.36319         0.001584      0.001248     -0.001721
      4.97309      1.88279      6.45343         0.001557     -0.000974      0.000179
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27616534 eV

  ML energy  without entropy=     -320.27616534  ML energy(sigma->0) =     -320.27616534

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.14172606 E(eV): -.32027617E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1219  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92964   -14.80348   -12.21713     0.31693    -0.42341     0.30791
  in kB     -27.73849   -29.47860   -24.32833     0.63112    -0.84315     0.61315
  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.   -27.738     -29.479     -24.328       0.631      -0.843       0.613
  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)
 -----------------------------------------------------------------------------------
      2.15263      0.27635      6.57185         0.002113     -0.000689      0.002037
     -4.29467      2.30156      9.13258         0.000834     -0.008064     -0.009511
      1.08998     -1.76194      4.83195        -0.024567      0.017159     -0.001538
      0.08771     -1.48041      5.18158        -0.005282      0.008984     -0.001604
      1.04956     -2.16911      3.81618        -0.006433      0.003767     -0.000247
      1.55020     -2.48432      5.51490        -0.009878      0.002660      0.000445
     -5.05035     -1.76043      9.70804        -0.001661      0.000085      0.000520
     -4.19074     -3.36853      7.79553         0.000234      0.000406      0.000931
     -3.33220     -0.84856      7.89514        -0.000291      0.000462      0.002607
     -1.68194      0.08661      9.79201         0.001199      0.002023      0.000623
     -1.71607      1.33448      2.42812         0.000252      0.000051      0.001261
     -1.66104      1.09000      7.34073        -0.000005     -0.001284     -0.001235
     -1.05022      1.89889      4.89211         0.007802     -0.005605     -0.000071
     -0.79413      3.52988      6.95550         0.000426     -0.001220     -0.001567
     -0.74247     -1.38081      7.76543        -0.000357     -0.000568      0.002580
     -0.51596     -1.06039     11.93847         0.000682     -0.000629     -0.000453
     -4.59949      1.48636      9.87839         0.008052     -0.002156     -0.000114
      0.78369     -3.49082      7.71611        -0.001285     -0.000911      0.000198
      0.87424      5.52916      6.61433         0.001374     -0.001323     -0.002456
      0.79339      1.11416      3.11471         0.002583      0.001355     -0.008160
      0.85875     -1.86320      9.84254         0.002058     -0.001072      0.000140
      0.90953      1.47206      6.63733         0.002066      0.000070      0.007482
      1.54865     -4.91605      9.80773         0.001854      0.000327      0.000493
      1.91736     -1.09467      7.57143         0.000150     -0.002116     -0.001381
      1.94681     -0.54610      4.84839        -0.005560      0.003765     -0.000202
     -2.11598      1.01925     12.22400         0.000154     -0.001160      0.000963
     -5.83226     -1.31994      7.21966         0.000466     -0.000297      0.000058
     -1.68707      6.00624      7.15473         0.002280     -0.001776      0.002085
      3.40779      1.22143      3.51316         0.001565     -0.001293      0.002761
      3.73404      0.89640      6.56983         0.001924     -0.002150     -0.000842
      4.57393      3.38456      6.99615        -0.000006     -0.000721      0.000150
     -4.59680     -1.82789      8.14812        -0.000441      0.000210      0.001837
     -1.84778     -0.26972      8.20507         0.000101      0.000627      0.002217
     -1.84797     -0.32936     11.35942         0.001334     -0.000427     -0.000086
     -0.64841      5.03126      6.36357         0.001588     -0.001646     -0.000264
     -0.60194      1.97498      6.46545         0.004003     -0.002728      0.002275
     -0.55854      1.98242      3.34833         0.004431     -0.001021     -0.002236
      0.73288     -1.93792      8.23230         0.000253     -0.001322      0.000473
      0.76495     -1.94249     11.44934         0.001149     -0.001287      0.000035
      0.92367     -4.98978      8.31643         0.001694     -0.000759      0.001348
      2.12804      0.27240      3.36317         0.001588      0.001250     -0.001727
      4.97310      1.88278      6.45343         0.001558     -0.000973      0.000180
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27622000 eV

  ML energy  without entropy=     -320.27622000  ML energy(sigma->0) =     -320.27622000

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.14336224 E(eV): -.32027622E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1220  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92878   -14.80275   -12.21598     0.31624    -0.42308     0.30735
  in kB     -27.73677   -29.47715   -24.32604     0.62973    -0.84248     0.61204
  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.   -27.737     -29.477     -24.326       0.630      -0.842       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)
 -----------------------------------------------------------------------------------
      2.15265      0.27634      6.57187         0.002114     -0.000687      0.002037
     -4.29465      2.30139      9.13237         0.000832     -0.008087     -0.009516
      1.08945     -1.76157      4.83191        -0.024565      0.017174     -0.001533
      0.08725     -1.47963      5.18144        -0.005279      0.008988     -0.001605
      1.04900     -2.16879      3.81616        -0.006431      0.003768     -0.000246
      1.54934     -2.48410      5.51494        -0.009878      0.002665      0.000447
     -5.05038     -1.76043      9.70804        -0.001661      0.000086      0.000520
     -4.19074     -3.36852      7.79554         0.000230      0.000401      0.000931
     -3.33221     -0.84855      7.89518        -0.000291      0.000458      0.002606
     -1.68192      0.08664      9.79202         0.001194      0.002027      0.000623
     -1.71606      1.33448      2.42814         0.000252      0.000049      0.001262
     -1.66104      1.08998      7.34071        -0.000009     -0.001283     -0.001236
     -1.05009      1.89879      4.89211         0.007807     -0.005612     -0.000070
     -0.79413      3.52986      6.95547         0.000427     -0.001221     -0.001570
     -0.74248     -1.38082      7.76548        -0.000356     -0.000566      0.002583
     -0.51595     -1.06040     11.93846         0.000681     -0.000629     -0.000456
     -4.59936      1.48632      9.87839         0.008036     -0.002166     -0.000106
      0.78367     -3.49084      7.71611        -0.001283     -0.000910      0.000197
      0.87427      5.52914      6.61429         0.001372     -0.001319     -0.002454
      0.79343      1.11418      3.11458         0.002584      0.001354     -0.008164
      0.85878     -1.86322      9.84254         0.002062     -0.001071      0.000139
      0.90956      1.47206      6.63745         0.002064      0.000067      0.007488
      1.54868     -4.91605      9.80774         0.001854      0.000325      0.000493
      1.91736     -1.09470      7.57141         0.000151     -0.002116     -0.001384
      1.94672     -0.54604      4.84839        -0.005555      0.003769     -0.000204
     -2.11598      1.01923     12.22402         0.000158     -0.001158      0.000964
     -5.83225     -1.31995      7.21966         0.000466     -0.000297      0.000059
     -1.68703      6.00621      7.15476         0.002278     -0.001779      0.002086
      3.40782      1.22141      3.51321         0.001566     -0.001292      0.002753
      3.73407      0.89637      6.56982         0.001923     -0.002148     -0.000841
      4.57393      3.38455      6.99615        -0.000005     -0.000721      0.000149
     -4.59680     -1.82789      8.14814        -0.000443      0.000209      0.001838
     -1.84778     -0.26971      8.20509         0.000097      0.000628      0.002217
     -1.84796     -0.32936     11.35941         0.001332     -0.000424     -0.000087
     -0.64839      5.03124      6.36357         0.001588     -0.001645     -0.000265
     -0.60190      1.97496      6.46547         0.004002     -0.002730      0.002278
     -0.55850      1.98242      3.34830         0.004432     -0.001024     -0.002237
      0.73288     -1.93793      8.23230         0.000255     -0.001319      0.000472
      0.76496     -1.94250     11.44934         0.001150     -0.001286      0.000033
      0.92368     -4.98979      8.31644         0.001698     -0.000756      0.001346
      2.12805      0.27242      3.36316         0.001591      0.001252     -0.001731
      4.97312      1.88277      6.45344         0.001559     -0.000973      0.000180
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27627468 eV

  ML energy  without entropy=     -320.27627468  ML energy(sigma->0) =     -320.27627468

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.14499843 E(eV): -.32027627E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1221  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92790   -14.80202   -12.21483     0.31553    -0.42273     0.30678
  in kB     -27.73502   -29.47568   -24.32373     0.62832    -0.84179     0.61091
  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.   -27.735     -29.476     -24.324       0.628      -0.842       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)
 -----------------------------------------------------------------------------------
      2.15267      0.27633      6.57189         0.002115     -0.000684      0.002037
     -4.29463      2.30121      9.13216         0.000827     -0.008109     -0.009518
      1.08891     -1.76120      4.83188        -0.024559      0.017185     -0.001530
      0.08679     -1.47885      5.18130        -0.005277      0.008993     -0.001605
      1.04844     -2.16846      3.81613        -0.006430      0.003770     -0.000244
      1.54848     -2.48387      5.51498        -0.009878      0.002670      0.000448
     -5.05041     -1.76042      9.70805        -0.001661      0.000087      0.000521
     -4.19073     -3.36851      7.79556         0.000226      0.000394      0.000932
     -3.33221     -0.84855      7.89523        -0.000290      0.000455      0.002605
     -1.68190      0.08668      9.79203         0.001189      0.002031      0.000623
     -1.71606      1.33448      2.42816         0.000252      0.000047      0.001263
     -1.66104      1.08996      7.34069        -0.000012     -0.001283     -0.001238
     -1.04996      1.89870      4.89211         0.007811     -0.005620     -0.000070
     -0.79412      3.52984      6.95545         0.000428     -0.001221     -0.001572
     -0.74248     -1.38083      7.76552        -0.000355     -0.000563      0.002586
     -0.51594     -1.06041     11.93846         0.000680     -0.000630     -0.000459
     -4.59923      1.48629      9.87839         0.008020     -0.002175     -0.000097
      0.78365     -3.49085      7.71611        -0.001281     -0.000909      0.000197
      0.87429      5.52911      6.61425         0.001370     -0.001315     -0.002453
      0.79347      1.11420      3.11445         0.002585      0.001353     -0.008167
      0.85881     -1.86324      9.84254         0.002066     -0.001071      0.000138
      0.90959      1.47206      6.63757         0.002062      0.000065      0.007495
      1.54871     -4.91604      9.80774         0.001854      0.000324      0.000494
      1.91737     -1.09474      7.57139         0.000151     -0.002116     -0.001386
      1.94663     -0.54598      4.84839        -0.005550      0.003774     -0.000205
     -2.11598      1.01921     12.22404         0.000163     -0.001156      0.000965
     -5.83224     -1.31995      7.21966         0.000465     -0.000297      0.000059
     -1.68699      6.00618      7.15480         0.002276     -0.001781      0.002087
      3.40784      1.22139      3.51325         0.001567     -0.001290      0.002746
      3.73411      0.89633      6.56980         0.001923     -0.002146     -0.000839
      4.57393      3.38454      6.99616        -0.000003     -0.000720      0.000148
     -4.59681     -1.82789      8.14815        -0.000445      0.000209      0.001838
     -1.84778     -0.26971      8.20512         0.000093      0.000630      0.002218
     -1.84795     -0.32937     11.35941         0.001331     -0.000421     -0.000087
     -0.64838      5.03123      6.36357         0.001587     -0.001645     -0.000266
     -0.60187      1.97493      6.46549         0.004001     -0.002732      0.002282
     -0.55845      1.98241      3.34828         0.004433     -0.001026     -0.002237
      0.73288     -1.93794      8.23231         0.000257     -0.001317      0.000471
      0.76497     -1.94252     11.44934         0.001152     -0.001285      0.000031
      0.92370     -4.98980      8.31645         0.001702     -0.000754      0.001345
      2.12807      0.27243      3.36314         0.001595      0.001253     -0.001736
      4.97313      1.88276      6.45344         0.001560     -0.000972      0.000181
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27632937 eV

  ML energy  without entropy=     -320.27632937  ML energy(sigma->0) =     -320.27632937

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.14663465 E(eV): -.32027633E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1222  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92702   -14.80130   -12.21367     0.31482    -0.42238     0.30622
  in kB     -27.73328   -29.47425   -24.32143     0.62691    -0.84109     0.60978
  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.   -27.733     -29.474     -24.321       0.627      -0.841       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)
 -----------------------------------------------------------------------------------
      2.15269      0.27632      6.57191         0.002116     -0.000681      0.002038
     -4.29461      2.30104      9.13196         0.000822     -0.008131     -0.009520
      1.08838     -1.76083      4.83185        -0.024554      0.017197     -0.001528
      0.08632     -1.47807      5.18116        -0.005273      0.009001     -0.001606
      1.04788     -2.16813      3.81611        -0.006428      0.003772     -0.000243
      1.54762     -2.48364      5.51502        -0.009878      0.002675      0.000450
     -5.05044     -1.76042      9.70806        -0.001661      0.000088      0.000521
     -4.19073     -3.36851      7.79557         0.000223      0.000388      0.000932
     -3.33222     -0.84854      7.89527        -0.000290      0.000452      0.002604
     -1.68188      0.08671      9.79204         0.001184      0.002034      0.000623
     -1.71606      1.33448      2.42818         0.000251      0.000046      0.001264
     -1.66104      1.08994      7.34067        -0.000015     -0.001283     -0.001239
     -1.04984      1.89861      4.89211         0.007816     -0.005627     -0.000070
     -0.79411      3.52983      6.95542         0.000429     -0.001222     -0.001574
     -0.74249     -1.38084      7.76556        -0.000356     -0.000564      0.002590
     -0.51593     -1.06042     11.93845         0.000679     -0.000631     -0.000463
     -4.59910      1.48625      9.87838         0.008005     -0.002185     -0.000089
      0.78362     -3.49087      7.71612        -0.001280     -0.000908      0.000197
      0.87431      5.52909      6.61421         0.001368     -0.001312     -0.002451
      0.79352      1.11422      3.11432         0.002586      0.001353     -0.008171
      0.85885     -1.86325      9.84254         0.002069     -0.001070      0.000137
      0.90963      1.47206      6.63769         0.002060      0.000062      0.007502
      1.54874     -4.91604      9.80775         0.001854      0.000322      0.000494
      1.91737     -1.09477      7.57136         0.000152     -0.002116     -0.001388
      1.94653     -0.54592      4.84838        -0.005545      0.003780     -0.000208
     -2.11597      1.01920     12.22405         0.000167     -0.001154      0.000965
     -5.83224     -1.31996      7.21966         0.000465     -0.000297      0.000060
     -1.68696      6.00616      7.15483         0.002273     -0.001784      0.002088
      3.40787      1.22136      3.51330         0.001569     -0.001288      0.002739
      3.73414      0.89630      6.56979         0.001923     -0.002144     -0.000838
      4.57393      3.38453      6.99616        -0.000002     -0.000720      0.000147
     -4.59681     -1.82789      8.14817        -0.000447      0.000208      0.001839
     -1.84778     -0.26970      8.20514         0.000090      0.000632      0.002219
     -1.84793     -0.32937     11.35941         0.001330     -0.000418     -0.000088
     -0.64836      5.03121      6.36356         0.001586     -0.001644     -0.000266
     -0.60183      1.97491      6.46551         0.004001     -0.002734      0.002285
     -0.55841      1.98240      3.34826         0.004434     -0.001029     -0.002238
      0.73288     -1.93795      8.23231         0.000259     -0.001315      0.000469
      0.76498     -1.94253     11.44934         0.001154     -0.001284      0.000029
      0.92371     -4.98980      8.31646         0.001706     -0.000752      0.001343
      2.12808      0.27244      3.36313         0.001598      0.001255     -0.001739
      4.97314      1.88276      6.45344         0.001561     -0.000972      0.000182
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27638408 eV

  ML energy  without entropy=     -320.27638408  ML energy(sigma->0) =     -320.27638408

      MLFF:  cpu time      0.0100: real time      0.0136
     LOOP+:  cpu time      0.0100: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.14827090 E(eV): -.32027638E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1223  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92614   -14.80056   -12.21251     0.31412    -0.42203     0.30565
  in kB     -27.73152   -29.47278   -24.31912     0.62552    -0.84040     0.60865
  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.   -27.731     -29.473     -24.319       0.625      -0.840       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)
 -----------------------------------------------------------------------------------
      2.15271      0.27632      6.57193         0.002117     -0.000679      0.002038
     -4.29459      2.30087      9.13175         0.000818     -0.008153     -0.009523
      1.08785     -1.76046      4.83181        -0.024549      0.017209     -0.001525
      0.08586     -1.47729      5.18102        -0.005270      0.009006     -0.001606
      1.04732     -2.16780      3.81609        -0.006427      0.003774     -0.000242
      1.54676     -2.48341      5.51505        -0.009879      0.002680      0.000451
     -5.05046     -1.76042      9.70807        -0.001661      0.000090      0.000521
     -4.19073     -3.36850      7.79559         0.000219      0.000382      0.000933
     -3.33222     -0.84853      7.89531        -0.000290      0.000448      0.002604
     -1.68186      0.08674      9.79205         0.001179      0.002038      0.000623
     -1.71605      1.33448      2.42820         0.000251      0.000044      0.001265
     -1.66104      1.08992      7.34065        -0.000019     -0.001283     -0.001240
     -1.04971      1.89852      4.89211         0.007821     -0.005635     -0.000069
     -0.79411      3.52981      6.95540         0.000430     -0.001222     -0.001577
     -0.74249     -1.38085      7.76560        -0.000355     -0.000561      0.002594
     -0.51592     -1.06043     11.93844         0.000678     -0.000632     -0.000466
     -4.59896      1.48622      9.87838         0.007989     -0.002195     -0.000081
      0.78360     -3.49088      7.71612        -0.001278     -0.000906      0.000196
      0.87433      5.52907      6.61417         0.001366     -0.001308     -0.002450
      0.79356      1.11425      3.11418         0.002587      0.001352     -0.008174
      0.85888     -1.86327      9.84255         0.002073     -0.001069      0.000137
      0.90966      1.47206      6.63781         0.002057      0.000059      0.007508
      1.54877     -4.91603      9.80776         0.001853      0.000321      0.000494
      1.91737     -1.09481      7.57134         0.000153     -0.002116     -0.001390
      1.94644     -0.54586      4.84838        -0.005540      0.003786     -0.000210
     -2.11597      1.01918     12.22407         0.000171     -0.001153      0.000966
     -5.83223     -1.31996      7.21966         0.000464     -0.000296      0.000061
     -1.68692      6.00613      7.15486         0.002271     -0.001787      0.002089
      3.40789      1.22134      3.51334         0.001571     -0.001286      0.002732
      3.73417      0.89626      6.56977         0.001923     -0.002142     -0.000837
      4.57393      3.38451      6.99616        -0.000001     -0.000719      0.000147
     -4.59682     -1.82788      8.14819        -0.000449      0.000208      0.001840
     -1.84778     -0.26970      8.20516         0.000086      0.000633      0.002220
     -1.84792     -0.32938     11.35941         0.001329     -0.000414     -0.000088
     -0.64835      5.03120      6.36356         0.001586     -0.001643     -0.000267
     -0.60179      1.97488      6.46553         0.004000     -0.002736      0.002288
     -0.55837      1.98239      3.34824         0.004436     -0.001032     -0.002238
      0.73289     -1.93796      8.23232         0.000261     -0.001312      0.000468
      0.76499     -1.94254     11.44934         0.001155     -0.001283      0.000027
      0.92373     -4.98981      8.31648         0.001709     -0.000750      0.001342
      2.12810      0.27245      3.36311         0.001601      0.001256     -0.001743
      4.97316      1.88275      6.45344         0.001563     -0.000971      0.000183
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27643880 eV

  ML energy  without entropy=     -320.27643880  ML energy(sigma->0) =     -320.27643880

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.14990717 E(eV): -.32027644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1224  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92526   -14.79982   -12.21135     0.31342    -0.42168     0.30508
  in kB     -27.72976   -29.47130   -24.31680     0.62413    -0.83971     0.60752
  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.   -27.730     -29.471     -24.317       0.624      -0.840       0.608
  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)
 -----------------------------------------------------------------------------------
      2.15273      0.27631      6.57195         0.002118     -0.000676      0.002039
     -4.29457      2.30069      9.13154         0.000813     -0.008175     -0.009526
      1.08731     -1.76008      4.83178        -0.024544      0.017221     -0.001522
      0.08540     -1.47651      5.18088        -0.005267      0.009011     -0.001606
      1.04676     -2.16748      3.81607        -0.006426      0.003775     -0.000241
      1.54590     -2.48318      5.51509        -0.009879      0.002685      0.000453
     -5.05049     -1.76042      9.70808        -0.001661      0.000091      0.000521
     -4.19072     -3.36849      7.79560         0.000215      0.000378      0.000934
     -3.33222     -0.84852      7.89536        -0.000290      0.000445      0.002603
     -1.68184      0.08678      9.79206         0.001174      0.002042      0.000623
     -1.71605      1.33448      2.42822         0.000250      0.000042      0.001266
     -1.66104      1.08990      7.34063        -0.000022     -0.001283     -0.001240
     -1.04958      1.89843      4.89211         0.007825     -0.005642     -0.000068
     -0.79410      3.52979      6.95537         0.000431     -0.001223     -0.001579
     -0.74250     -1.38086      7.76564        -0.000354     -0.000559      0.002597
     -0.51591     -1.06044     11.93844         0.000677     -0.000633     -0.000470
     -4.59883      1.48618      9.87838         0.007974     -0.002205     -0.000072
      0.78358     -3.49090      7.71612        -0.001276     -0.000905      0.000196
      0.87436      5.52905      6.61413         0.001364     -0.001304     -0.002449
      0.79360      1.11427      3.11405         0.002588      0.001351     -0.008178
      0.85891     -1.86329      9.84255         0.002077     -0.001068      0.000136
      0.90970      1.47206      6.63793         0.002055      0.000057      0.007515
      1.54880     -4.91603      9.80777         0.001853      0.000319      0.000494
      1.91737     -1.09484      7.57132         0.000154     -0.002116     -0.001393
      1.94635     -0.54580      4.84838        -0.005535      0.003792     -0.000212
     -2.11597      1.01916     12.22408         0.000175     -0.001151      0.000967
     -5.83222     -1.31997      7.21966         0.000464     -0.000296      0.000062
     -1.68688      6.00610      7.15490         0.002269     -0.001790      0.002090
      3.40792      1.22132      3.51339         0.001572     -0.001285      0.002725
      3.73420      0.89623      6.56976         0.001923     -0.002140     -0.000836
      4.57393      3.38450      6.99616         0.000001     -0.000718      0.000146
     -4.59682     -1.82788      8.14821        -0.000451      0.000206      0.001841
     -1.84778     -0.26969      8.20518         0.000083      0.000635      0.002221
     -1.84791     -0.32938     11.35941         0.001328     -0.000411     -0.000089
     -0.64833      5.03118      6.36356         0.001585     -0.001643     -0.000266
     -0.60175      1.97486      6.46555         0.003999     -0.002738      0.002291
     -0.55833      1.98238      3.34822         0.004437     -0.001035     -0.002239
      0.73289     -1.93798      8.23232         0.000263     -0.001310      0.000467
      0.76500     -1.94255     11.44934         0.001156     -0.001282      0.000025
      0.92375     -4.98982      8.31649         0.001713     -0.000748      0.001340
      2.12811      0.27246      3.36309         0.001603      0.001258     -0.001747
      4.97317      1.88274      6.45344         0.001565     -0.000971      0.000184
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27649353 eV

  ML energy  without entropy=     -320.27649353  ML energy(sigma->0) =     -320.27649353

      MLFF:  cpu time      0.0099: real time      0.0170
     LOOP+:  cpu time      0.0099: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.15154347 E(eV): -.32027649E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1225  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92437   -14.79908   -12.21018     0.31273    -0.42133     0.30452
  in kB     -27.72800   -29.46982   -24.31448     0.62275    -0.83902     0.60639
  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.   -27.728     -29.470     -24.314       0.623      -0.839       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)
 -----------------------------------------------------------------------------------
      2.15275      0.27630      6.57197         0.002119     -0.000673      0.002039
     -4.29456      2.30052      9.13134         0.000808     -0.008197     -0.009529
      1.08678     -1.75971      4.83174        -0.024539      0.017234     -0.001519
      0.08495     -1.47573      5.18074        -0.005264      0.009015     -0.001606
      1.04620     -2.16715      3.81605        -0.006424      0.003777     -0.000240
      1.54504     -2.48295      5.51513        -0.009879      0.002689      0.000454
     -5.05052     -1.76042      9.70809        -0.001661      0.000093      0.000521
     -4.19072     -3.36849      7.79562         0.000212      0.000374      0.000935
     -3.33223     -0.84852      7.89540        -0.000290      0.000442      0.002602
     -1.68182      0.08681      9.79207         0.001169      0.002046      0.000623
     -1.71604      1.33448      2.42824         0.000250      0.000041      0.001266
     -1.66104      1.08988      7.34061        -0.000026     -0.001283     -0.001241
     -1.04946      1.89834      4.89211         0.007830     -0.005650     -0.000068
     -0.79409      3.52977      6.95535         0.000432     -0.001223     -0.001581
     -0.74250     -1.38087      7.76569        -0.000354     -0.000556      0.002600
     -0.51590     -1.06045     11.93843         0.000676     -0.000634     -0.000473
     -4.59870      1.48615      9.87838         0.007958     -0.002216     -0.000064
      0.78356     -3.49091      7.71613        -0.001274     -0.000904      0.000195
      0.87438      5.52903      6.61409         0.001362     -0.001301     -0.002447
      0.79364      1.11429      3.11392         0.002589      0.001350     -0.008181
      0.85895     -1.86331      9.84255         0.002081     -0.001067      0.000135
      0.90973      1.47206      6.63806         0.002053      0.000054      0.007521
      1.54883     -4.91602      9.80778         0.001853      0.000318      0.000494
      1.91738     -1.09488      7.57130         0.000154     -0.002116     -0.001395
      1.94626     -0.54573      4.84837        -0.005531      0.003797     -0.000214
     -2.11597      1.01914     12.22410         0.000179     -0.001149      0.000967
     -5.83221     -1.31997      7.21967         0.000464     -0.000295      0.000063
     -1.68684      6.00607      7.15493         0.002267     -0.001793      0.002091
      3.40795      1.22130      3.51343         0.001574     -0.001283      0.002718
      3.73423      0.89619      6.56975         0.001922     -0.002138     -0.000834
      4.57393      3.38449      6.99617         0.000002     -0.000717      0.000145
     -4.59682     -1.82788      8.14822        -0.000453      0.000204      0.001841
     -1.84778     -0.26968      8.20520         0.000081      0.000637      0.002222
     -1.84790     -0.32938     11.35941         0.001327     -0.000408     -0.000089
     -0.64832      5.03117      6.36356         0.001584     -0.001642     -0.000266
     -0.60172      1.97483      6.46557         0.003998     -0.002740      0.002293
     -0.55829      1.98237      3.34820         0.004438     -0.001040     -0.002239
      0.73289     -1.93799      8.23233         0.000265     -0.001308      0.000466
      0.76501     -1.94256     11.44934         0.001157     -0.001281      0.000022
      0.92376     -4.98982      8.31650         0.001716     -0.000746      0.001339
      2.12812      0.27247      3.36308         0.001606      0.001259     -0.001751
      4.97319      1.88273      6.45344         0.001567     -0.000971      0.000185
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27654827 eV

  ML energy  without entropy=     -320.27654827  ML energy(sigma->0) =     -320.27654827

      MLFF:  cpu time      0.0102: real time      0.0374
     LOOP+:  cpu time      0.0102: real time      0.0374

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.15317979 E(eV): -.32027655E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1226  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92349   -14.79833   -12.20901     0.31204    -0.42099     0.30395
  in kB     -27.72624   -29.46834   -24.31216     0.62138    -0.83833     0.60526
  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.   -27.726     -29.468     -24.312       0.621      -0.838       0.605
  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)
 -----------------------------------------------------------------------------------
      2.15277      0.27630      6.57198         0.002121     -0.000671      0.002040
     -4.29454      2.30034      9.13113         0.000803     -0.008220     -0.009532
      1.08625     -1.75934      4.83171        -0.024535      0.017247     -0.001517
      0.08449     -1.47495      5.18060        -0.005261      0.009020     -0.001607
      1.04564     -2.16682      3.81603        -0.006423      0.003779     -0.000239
      1.54419     -2.48271      5.51517        -0.009879      0.002694      0.000456
     -5.05054     -1.76042      9.70810        -0.001661      0.000094      0.000520
     -4.19071     -3.36848      7.79563         0.000208      0.000373      0.000936
     -3.33223     -0.84851      7.89544        -0.000290      0.000438      0.002601
     -1.68180      0.08684      9.79208         0.001164      0.002050      0.000623
     -1.71604      1.33448      2.42826         0.000249      0.000039      0.001267
     -1.66104      1.08986      7.34059        -0.000029     -0.001283     -0.001242
     -1.04933      1.89825      4.89211         0.007835     -0.005657     -0.000067
     -0.79409      3.52975      6.95532         0.000433     -0.001223     -0.001584
     -0.74251     -1.38088      7.76573        -0.000353     -0.000554      0.002603
     -0.51589     -1.06046     11.93842         0.000675     -0.000635     -0.000476
     -4.59857      1.48611      9.87838         0.007943     -0.002226     -0.000055
      0.78354     -3.49093      7.71613        -0.001273     -0.000902      0.000195
      0.87440      5.52901      6.61405         0.001361     -0.001297     -0.002446
      0.79368      1.11431      3.11378         0.002591      0.001349     -0.008184
      0.85898     -1.86332      9.84255         0.002085     -0.001066      0.000134
      0.90976      1.47207      6.63818         0.002051      0.000051      0.007528
      1.54886     -4.91602      9.80778         0.001853      0.000316      0.000494
      1.91738     -1.09491      7.57127         0.000155     -0.002116     -0.001397
      1.94617     -0.54567      4.84837        -0.005527      0.003803     -0.000216
     -2.11596      1.01912     12.22411         0.000183     -0.001147      0.000968
     -5.83220     -1.31998      7.21967         0.000464     -0.000295      0.000064
     -1.68681      6.00604      7.15497         0.002265     -0.001796      0.002092
      3.40797      1.22128      3.51348         0.001576     -0.001281      0.002711
      3.73426      0.89616      6.56973         0.001922     -0.002136     -0.000833
      4.57393      3.38448      6.99617         0.000003     -0.000716      0.000144
     -4.59683     -1.82788      8.14824        -0.000454      0.000202      0.001842
     -1.84777     -0.26968      8.20522         0.000078      0.000638      0.002223
     -1.84788     -0.32939     11.35941         0.001326     -0.000405     -0.000089
     -0.64830      5.03115      6.36355         0.001583     -0.001641     -0.000266
     -0.60168      1.97480      6.46559         0.003997     -0.002741      0.002296
     -0.55825      1.98236      3.34818         0.004439     -0.001045     -0.002239
      0.73289     -1.93800      8.23233         0.000267     -0.001306      0.000465
      0.76502     -1.94258     11.44934         0.001158     -0.001281      0.000020
      0.92378     -4.98983      8.31651         0.001720     -0.000744      0.001338
      2.12814      0.27248      3.36306         0.001609      0.001261     -0.001755
      4.97320      1.88272      6.45345         0.001568     -0.000970      0.000186
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27660303 eV

  ML energy  without entropy=     -320.27660303  ML energy(sigma->0) =     -320.27660303

      MLFF:  cpu time      0.0102: real time      0.0618
     LOOP+:  cpu time      0.0102: real time      0.0618

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.15481614 E(eV): -.32027660E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1227  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92260   -14.79759   -12.20785     0.31136    -0.42064     0.30338
  in kB     -27.72447   -29.46686   -24.30983     0.62001    -0.83764     0.60413
  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.   -27.724     -29.467     -24.310       0.620      -0.838       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)
 -----------------------------------------------------------------------------------
      2.15279      0.27629      6.57200         0.002122     -0.000668      0.002040
     -4.29452      2.30016      9.13092         0.000799     -0.008243     -0.009535
      1.08571     -1.75897      4.83168        -0.024531      0.017261     -0.001514
      0.08403     -1.47417      5.18047        -0.005257      0.009025     -0.001607
      1.04509     -2.16649      3.81600        -0.006422      0.003780     -0.000238
      1.54333     -2.48248      5.51521        -0.009880      0.002700      0.000457
     -5.05057     -1.76042      9.70810        -0.001661      0.000096      0.000520
     -4.19071     -3.36847      7.79565         0.000205      0.000372      0.000937
     -3.33224     -0.84850      7.89548        -0.000290      0.000435      0.002600
     -1.68178      0.08687      9.79209         0.001159      0.002053      0.000623
     -1.71603      1.33448      2.42828         0.000248      0.000037      0.001268
     -1.66104      1.08984      7.34057        -0.000032     -0.001283     -0.001243
     -1.04920      1.89816      4.89210         0.007839     -0.005665     -0.000066
     -0.79408      3.52973      6.95529         0.000434     -0.001224     -0.001586
     -0.74252     -1.38089      7.76577        -0.000352     -0.000552      0.002607
     -0.51588     -1.06047     11.93841         0.000675     -0.000636     -0.000479
     -4.59844      1.48608      9.87837         0.007928     -0.002237     -0.000047
      0.78352     -3.49094      7.71613        -0.001271     -0.000901      0.000194
      0.87442      5.52898      6.61401         0.001359     -0.001294     -0.002445
      0.79373      1.11433      3.11365         0.002592      0.001348     -0.008187
      0.85902     -1.86334      9.84256         0.002089     -0.001065      0.000134
      0.90980      1.47207      6.63830         0.002049      0.000049      0.007534
      1.54889     -4.91601      9.80779         0.001853      0.000315      0.000494
      1.91738     -1.09494      7.57125         0.000156     -0.002116     -0.001399
      1.94608     -0.54561      4.84837        -0.005523      0.003808     -0.000218
     -2.11596      1.01910     12.22413         0.000187     -0.001145      0.000968
     -5.83220     -1.31998      7.21967         0.000464     -0.000294      0.000064
     -1.68677      6.00601      7.15500         0.002263     -0.001799      0.002093
      3.40800      1.22126      3.51352         0.001578     -0.001279      0.002704
      3.73429      0.89612      6.56972         0.001922     -0.002134     -0.000832
      4.57393      3.38447      6.99617         0.000004     -0.000715      0.000143
     -4.59683     -1.82788      8.14826        -0.000456      0.000199      0.001842
     -1.84777     -0.26967      8.20524         0.000075      0.000640      0.002224
     -1.84787     -0.32939     11.35941         0.001325     -0.000402     -0.000090
     -0.64829      5.03114      6.36355         0.001582     -0.001640     -0.000266
     -0.60164      1.97478      6.46561         0.003996     -0.002743      0.002298
     -0.55821      1.98235      3.34816         0.004440     -0.001050     -0.002239
      0.73290     -1.93801      8.23234         0.000269     -0.001304      0.000464
      0.76503     -1.94259     11.44934         0.001159     -0.001280      0.000018
      0.92379     -4.98984      8.31653         0.001723     -0.000742      0.001336
      2.12815      0.27250      3.36305         0.001611      0.001263     -0.001759
      4.97322      1.88271      6.45345         0.001570     -0.000970      0.000187
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27665780 eV

  ML energy  without entropy=     -320.27665780  ML energy(sigma->0) =     -320.27665780

      MLFF:  cpu time      0.0101: real time      0.0569
     LOOP+:  cpu time      0.0101: real time      0.0569

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.15645250 E(eV): -.32027666E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1228  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92171   -14.79685   -12.20668     0.31067    -0.42030     0.30281
  in kB     -27.72270   -29.46538   -24.30751     0.61865    -0.83695     0.60300
  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.   -27.723     -29.465     -24.307       0.619      -0.837       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)
 -----------------------------------------------------------------------------------
      2.15281      0.27628      6.57202         0.002123     -0.000665      0.002041
     -4.29450      2.29999      9.13072         0.000794     -0.008266     -0.009538
      1.08518     -1.75859      4.83165        -0.024527      0.017274     -0.001511
      0.08357     -1.47338      5.18033        -0.005254      0.009030     -0.001607
      1.04453     -2.16617      3.81598        -0.006421      0.003782     -0.000237
      1.54247     -2.48225      5.51525        -0.009880      0.002705      0.000458
     -5.05060     -1.76042      9.70811        -0.001661      0.000097      0.000520
     -4.19071     -3.36847      7.79566         0.000201      0.000372      0.000938
     -3.33224     -0.84849      7.89552        -0.000290      0.000431      0.002600
     -1.68176      0.08691      9.79210         0.001154      0.002057      0.000623
     -1.71603      1.33448      2.42830         0.000247      0.000036      0.001268
     -1.66104      1.08982      7.34055        -0.000036     -0.001283     -0.001244
     -1.04908      1.89806      4.89210         0.007844     -0.005672     -0.000065
     -0.79407      3.52971      6.95527         0.000435     -0.001224     -0.001589
     -0.74252     -1.38090      7.76581        -0.000352     -0.000550      0.002610
     -0.51586     -1.06048     11.93841         0.000674     -0.000637     -0.000483
     -4.59831      1.48604      9.87837         0.007913     -0.002248     -0.000039
      0.78350     -3.49096      7.71613        -0.001269     -0.000899      0.000194
      0.87445      5.52896      6.61397         0.001357     -0.001290     -0.002443
      0.79377      1.11436      3.11352         0.002593      0.001348     -0.008190
      0.85905     -1.86336      9.84256         0.002093     -0.001064      0.000133
      0.90983      1.47207      6.63842         0.002047      0.000046      0.007540
      1.54892     -4.91601      9.80780         0.001853      0.000314      0.000494
      1.91738     -1.09498      7.57123         0.000157     -0.002116     -0.001401
      1.94599     -0.54555      4.84836        -0.005519      0.003812     -0.000219
     -2.11596      1.01908     12.22415         0.000191     -0.001144      0.000969
     -5.83219     -1.31999      7.21967         0.000464     -0.000293      0.000065
     -1.68673      6.00598      7.15503         0.002261     -0.001803      0.002094
      3.40802      1.22124      3.51357         0.001579     -0.001277      0.002697
      3.73433      0.89609      6.56971         0.001922     -0.002132     -0.000831
      4.57393      3.38445      6.99617         0.000006     -0.000714      0.000142
     -4.59684     -1.82787      8.14827        -0.000457      0.000195      0.001842
     -1.84777     -0.26967      8.20526         0.000073      0.000642      0.002225
     -1.84786     -0.32940     11.35941         0.001324     -0.000399     -0.000090
     -0.64827      5.03112      6.36355         0.001582     -0.001639     -0.000265
     -0.60161      1.97475      6.46563         0.003995     -0.002745      0.002301
     -0.55817      1.98234      3.34814         0.004441     -0.001056     -0.002240
      0.73290     -1.93803      8.23234         0.000270     -0.001302      0.000463
      0.76504     -1.94260     11.44934         0.001160     -0.001279      0.000016
      0.92381     -4.98985      8.31654         0.001726     -0.000740      0.001335
      2.12817      0.27251      3.36303         0.001614      0.001265     -0.001763
      4.97323      1.88270      6.45345         0.001572     -0.000970      0.000188
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27671259 eV

  ML energy  without entropy=     -320.27671259  ML energy(sigma->0) =     -320.27671259

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.15808890 E(eV): -.32027671E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1229  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.92082   -14.79610   -12.20551     0.30999    -0.41995     0.30224
  in kB     -27.72093   -29.46390   -24.30517     0.61729    -0.83626     0.60186
  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.   -27.721     -29.464     -24.305       0.617      -0.836       0.602
  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)
 -----------------------------------------------------------------------------------
      2.15283      0.27628      6.57204         0.002125     -0.000662      0.002041
     -4.29448      2.29981      9.13051         0.000789     -0.008289     -0.009542
      1.08465     -1.75822      4.83161        -0.024522      0.017288     -0.001509
      0.08311     -1.47260      5.18019        -0.005251      0.009035     -0.001607
      1.04397     -2.16584      3.81596        -0.006420      0.003784     -0.000235
      1.54161     -2.48202      5.51529        -0.009880      0.002710      0.000460
     -5.05062     -1.76041      9.70812        -0.001661      0.000099      0.000520
     -4.19070     -3.36846      7.79568         0.000198      0.000373      0.000939
     -3.33225     -0.84849      7.89557        -0.000290      0.000428      0.002599
     -1.68174      0.08694      9.79211         0.001150      0.002061      0.000623
     -1.71603      1.33448      2.42832         0.000247      0.000034      0.001269
     -1.66104      1.08979      7.34053        -0.000039     -0.001283     -0.001245
     -1.04895      1.89797      4.89210         0.007849     -0.005680     -0.000064
     -0.79406      3.52969      6.95524         0.000436     -0.001225     -0.001591
     -0.74253     -1.38091      7.76585        -0.000351     -0.000548      0.002613
     -0.51585     -1.06049     11.93840         0.000673     -0.000638     -0.000486
     -4.59818      1.48600      9.87837         0.007898     -0.002259     -0.000030
      0.78348     -3.49097      7.71614        -0.001268     -0.000898      0.000193
      0.87447      5.52894      6.61393         0.001355     -0.001287     -0.002442
      0.79381      1.11438      3.11338         0.002594      0.001347     -0.008194
      0.85908     -1.86338      9.84256         0.002097     -0.001063      0.000132
      0.90986      1.47207      6.63854         0.002045      0.000044      0.007547
      1.54895     -4.91600      9.80781         0.001853      0.000313      0.000494
      1.91739     -1.09501      7.57121         0.000157     -0.002116     -0.001404
      1.94590     -0.54549      4.84836        -0.005516      0.003816     -0.000220
     -2.11596      1.01906     12.22416         0.000195     -0.001142      0.000969
     -5.83218     -1.31999      7.21967         0.000463     -0.000292      0.000066
     -1.68670      6.00595      7.15507         0.002259     -0.001806      0.002096
      3.40805      1.22122      3.51361         0.001581     -0.001276      0.002691
      3.73436      0.89605      6.56969         0.001922     -0.002130     -0.000829
      4.57393      3.38444      6.99618         0.000007     -0.000714      0.000141
     -4.59684     -1.82787      8.14829        -0.000459      0.000191      0.001843
     -1.84777     -0.26966      8.20528         0.000070      0.000644      0.002226
     -1.84785     -0.32940     11.35941         0.001322     -0.000396     -0.000090
     -0.64826      5.03111      6.36355         0.001581     -0.001638     -0.000265
     -0.60157      1.97473      6.46566         0.003995     -0.002747      0.002303
     -0.55813      1.98233      3.34812         0.004443     -0.001063     -0.002240
      0.73290     -1.93804      8.23234         0.000272     -0.001299      0.000462
      0.76505     -1.94261     11.44934         0.001162     -0.001278      0.000013
      0.92382     -4.98985      8.31655         0.001729     -0.000738      0.001333
      2.12818      0.27252      3.36301         0.001617      0.001267     -0.001768
      4.97325      1.88269      6.45345         0.001574     -0.000969      0.000189
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27676739 eV

  ML energy  without entropy=     -320.27676739  ML energy(sigma->0) =     -320.27676739

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.15972532 E(eV): -.32027677E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1230  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91993   -14.79536   -12.20433     0.30931    -0.41961     0.30167
  in kB     -27.71916   -29.46241   -24.30284     0.61593    -0.83557     0.60073
  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.   -27.719     -29.462     -24.303       0.616      -0.836       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)
 -----------------------------------------------------------------------------------
      2.15285      0.27627      6.57206         0.002126     -0.000659      0.002042
     -4.29447      2.29963      9.13030         0.000783     -0.008312     -0.009545
      1.08411     -1.75785      4.83158        -0.024518      0.017301     -0.001506
      0.08265     -1.47182      5.18005        -0.005248      0.009040     -0.001607
      1.04341     -2.16551      3.81594        -0.006419      0.003786     -0.000234
      1.54075     -2.48178      5.51533        -0.009880      0.002716      0.000461
     -5.05065     -1.76041      9.70813        -0.001661      0.000101      0.000520
     -4.19070     -3.36846      7.79569         0.000195      0.000373      0.000941
     -3.33225     -0.84848      7.89561        -0.000290      0.000425      0.002598
     -1.68172      0.08697      9.79212         0.001145      0.002064      0.000623
     -1.71602      1.33449      2.42835         0.000246      0.000033      0.001270
     -1.66104      1.08977      7.34051        -0.000042     -0.001283     -0.001246
     -1.04882      1.89788      4.89210         0.007853     -0.005687     -0.000064
     -0.79406      3.52967      6.95522         0.000437     -0.001225     -0.001594
     -0.74253     -1.38092      7.76590        -0.000350     -0.000546      0.002617
     -0.51584     -1.06050     11.93839         0.000672     -0.000638     -0.000489
     -4.59805      1.48597      9.87837         0.007884     -0.002270     -0.000022
      0.78346     -3.49099      7.71614        -0.001266     -0.000896      0.000193
      0.87449      5.52892      6.61389         0.001354     -0.001283     -0.002441
      0.79385      1.11440      3.11325         0.002595      0.001346     -0.008197
      0.85912     -1.86339      9.84256         0.002101     -0.001062      0.000131
      0.90990      1.47207      6.63867         0.002043      0.000042      0.007553
      1.54898     -4.91600      9.80782         0.001853      0.000311      0.000494
      1.91739     -1.09505      7.57118         0.000158     -0.002116     -0.001406
      1.94581     -0.54543      4.84836        -0.005513      0.003820     -0.000221
     -2.11595      1.01904     12.22418         0.000199     -0.001140      0.000970
     -5.83217     -1.32000      7.21967         0.000463     -0.000292      0.000067
     -1.68666      6.00592      7.15510         0.002256     -0.001809      0.002097
      3.40807      1.22120      3.51366         0.001583     -0.001274      0.002684
      3.73439      0.89602      6.56968         0.001922     -0.002128     -0.000828
      4.57393      3.38443      6.99618         0.000008     -0.000713      0.000141
     -4.59684     -1.82787      8.14831        -0.000460      0.000188      0.001843
     -1.84777     -0.26966      8.20530         0.000067      0.000645      0.002227
     -1.84783     -0.32940     11.35941         0.001321     -0.000393     -0.000091
     -0.64824      5.03109      6.36354         0.001580     -0.001637     -0.000265
     -0.60153      1.97470      6.46568         0.003994     -0.002749      0.002305
     -0.55808      1.98232      3.34810         0.004444     -0.001069     -0.002240
      0.73290     -1.93805      8.23235         0.000274     -0.001297      0.000461
      0.76506     -1.94262     11.44934         0.001163     -0.001277      0.000011
      0.92384     -4.98986      8.31656         0.001732     -0.000736      0.001332
      2.12820      0.27253      3.36300         0.001620      0.001269     -0.001773
      4.97326      1.88268      6.45345         0.001575     -0.000969      0.000189
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27682220 eV

  ML energy  without entropy=     -320.27682220  ML energy(sigma->0) =     -320.27682220

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.16136176 E(eV): -.32027682E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1231  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91904   -14.79461   -12.20316     0.30863    -0.41926     0.30110
  in kB     -27.71738   -29.46093   -24.30050     0.61458    -0.83488     0.59959
  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.   -27.717     -29.461     -24.300       0.614      -0.835       0.600
  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)
 -----------------------------------------------------------------------------------
      2.15287      0.27627      6.57208         0.002127     -0.000656      0.002043
     -4.29445      2.29946      9.13010         0.000778     -0.008336     -0.009549
      1.08358     -1.75747      4.83155        -0.024513      0.017315     -0.001504
      0.08220     -1.47104      5.17991        -0.005246      0.009045     -0.001608
      1.04285     -2.16518      3.81592        -0.006418      0.003788     -0.000233
      1.53989     -2.48155      5.51537        -0.009879      0.002722      0.000463
     -5.05068     -1.76041      9.70814        -0.001661      0.000102      0.000520
     -4.19070     -3.36845      7.79571         0.000191      0.000372      0.000942
     -3.33226     -0.84847      7.89565        -0.000289      0.000422      0.002597
     -1.68170      0.08701      9.79213         0.001140      0.002068      0.000623
     -1.71602      1.33449      2.42837         0.000246      0.000031      0.001271
     -1.66104      1.08975      7.34049        -0.000045     -0.001283     -0.001247
     -1.04869      1.89779      4.89210         0.007858     -0.005695     -0.000064
     -0.79405      3.52965      6.95519         0.000438     -0.001226     -0.001596
     -0.74254     -1.38093      7.76594        -0.000349     -0.000544      0.002620
     -0.51583     -1.06051     11.93838         0.000671     -0.000639     -0.000493
     -4.59792      1.48593      9.87837         0.007869     -0.002281     -0.000013
      0.78344     -3.49100      7.71614        -0.001264     -0.000895      0.000192
      0.87451      5.52890      6.61385         0.001352     -0.001280     -0.002439
      0.79389      1.11442      3.11312         0.002596      0.001346     -0.008200
      0.85915     -1.86341      9.84256         0.002105     -0.001061      0.000130
      0.90993      1.47207      6.63879         0.002041      0.000039      0.007559
      1.54901     -4.91599      9.80782         0.001853      0.000310      0.000494
      1.91739     -1.09508      7.57116         0.000159     -0.002116     -0.001408
      1.94572     -0.54537      4.84835        -0.005511      0.003824     -0.000221
     -2.11595      1.01903     12.22419         0.000203     -0.001138      0.000971
     -5.83217     -1.32000      7.21967         0.000463     -0.000291      0.000067
     -1.68662      6.00589      7.15514         0.002254     -0.001811      0.002099
      3.40810      1.22117      3.51370         0.001584     -0.001273      0.002677
      3.73442      0.89598      6.56966         0.001922     -0.002126     -0.000827
      4.57393      3.38442      6.99618         0.000009     -0.000712      0.000140
     -4.59685     -1.82787      8.14832        -0.000462      0.000184      0.001843
     -1.84777     -0.26965      8.20532         0.000064      0.000647      0.002228
     -1.84782     -0.32941     11.35941         0.001320     -0.000390     -0.000091
     -0.64823      5.03108      6.36354         0.001579     -0.001636     -0.000265
     -0.60149      1.97468      6.46570         0.003994     -0.002751      0.002307
     -0.55804      1.98231      3.34808         0.004445     -0.001075     -0.002240
      0.73291     -1.93806      8.23235         0.000276     -0.001295      0.000460
      0.76507     -1.94264     11.44934         0.001164     -0.001276      0.000009
      0.92386     -4.98987      8.31658         0.001735     -0.000734      0.001330
      2.12821      0.27254      3.36298         0.001624      0.001271     -0.001778
      4.97327      1.88267      6.45345         0.001577     -0.000968      0.000190
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27687703 eV

  ML energy  without entropy=     -320.27687703  ML energy(sigma->0) =     -320.27687703

      MLFF:  cpu time      0.0100: real time      0.0308
     LOOP+:  cpu time      0.0100: real time      0.0308

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.16299823 E(eV): -.32027688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1232  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91815   -14.79386   -12.20198     0.30795    -0.41891     0.30053
  in kB     -27.71560   -29.45943   -24.29815     0.61323    -0.83419     0.59845
  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.   -27.715     -29.459     -24.298       0.613      -0.834       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)
 -----------------------------------------------------------------------------------
      2.15289      0.27626      6.57210         0.002129     -0.000654      0.002044
     -4.29443      2.29928      9.12989         0.000773     -0.008359     -0.009552
      1.08305     -1.75710      4.83151        -0.024509      0.017328     -0.001501
      0.08174     -1.47025      5.17977        -0.005243      0.009051     -0.001608
      1.04229     -2.16485      3.81590        -0.006417      0.003789     -0.000232
      1.53904     -2.48132      5.51541        -0.009879      0.002728      0.000464
     -5.05071     -1.76041      9.70815        -0.001661      0.000104      0.000521
     -4.19069     -3.36844      7.79572         0.000188      0.000371      0.000943
     -3.33226     -0.84846      7.89569        -0.000289      0.000418      0.002596
     -1.68168      0.08704      9.79214         0.001135      0.002072      0.000623
     -1.71601      1.33449      2.42839         0.000246      0.000029      0.001271
     -1.66104      1.08973      7.34047        -0.000048     -0.001283     -0.001248
     -1.04857      1.89770      4.89210         0.007863     -0.005702     -0.000063
     -0.79404      3.52963      6.95517         0.000439     -0.001226     -0.001599
     -0.74254     -1.38094      7.76598        -0.000349     -0.000542      0.002623
     -0.51582     -1.06052     11.93837         0.000670     -0.000640     -0.000496
     -4.59779      1.48590      9.87837         0.007854     -0.002293     -0.000005
      0.78342     -3.49101      7.71615        -0.001262     -0.000894      0.000192
      0.87454      5.52888      6.61381         0.001350     -0.001276     -0.002438
      0.79394      1.11444      3.11299         0.002597      0.001345     -0.008203
      0.85918     -1.86343      9.84257         0.002108     -0.001060      0.000129
      0.90996      1.47207      6.63891         0.002039      0.000037      0.007565
      1.54904     -4.91599      9.80783         0.001853      0.000309      0.000494
      1.91739     -1.09512      7.57114         0.000160     -0.002116     -0.001410
      1.94563     -0.54530      4.84835        -0.005508      0.003828     -0.000222
     -2.11595      1.01901     12.22421         0.000207     -0.001136      0.000971
     -5.83216     -1.32001      7.21967         0.000462     -0.000290      0.000068
     -1.68659      6.00587      7.15517         0.002252     -0.001814      0.002100
      3.40812      1.22115      3.51375         0.001585     -0.001272      0.002670
      3.73445      0.89595      6.56965         0.001922     -0.002123     -0.000826
      4.57393      3.38441      6.99618         0.000011     -0.000712      0.000139
     -4.59685     -1.82787      8.14834        -0.000464      0.000181      0.001843
     -1.84777     -0.26964      8.20534         0.000061      0.000648      0.002229
     -1.84781     -0.32941     11.35940         0.001319     -0.000387     -0.000091
     -0.64821      5.03106      6.36354         0.001578     -0.001634     -0.000265
     -0.60146      1.97465      6.46572         0.003993     -0.002753      0.002310
     -0.55800      1.98230      3.34806         0.004447     -0.001081     -0.002240
      0.73291     -1.93807      8.23236         0.000277     -0.001293      0.000460
      0.76509     -1.94265     11.44934         0.001165     -0.001275      0.000007
      0.92387     -4.98987      8.31659         0.001738     -0.000733      0.001329
      2.12823      0.27255      3.36296         0.001627      0.001274     -0.001783
      4.97329      1.88267      6.45346         0.001578     -0.000967      0.000191
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27693188 eV

  ML energy  without entropy=     -320.27693188  ML energy(sigma->0) =     -320.27693188

      MLFF:  cpu time      0.0113: real time      0.0120
     LOOP+:  cpu time      0.0113: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.16463473 E(eV): -.32027693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1233  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91725   -14.79311   -12.20080     0.30727    -0.41856     0.29996
  in kB     -27.71381   -29.45794   -24.29580     0.61188    -0.83350     0.59731
  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.   -27.714     -29.458     -24.296       0.612      -0.833       0.597
  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)
 -----------------------------------------------------------------------------------
      2.15291      0.27625      6.57212         0.002130     -0.000651      0.002044
     -4.29441      2.29910      9.12968         0.000768     -0.008383     -0.009556
      1.08252     -1.75672      4.83148        -0.024505      0.017342     -0.001499
      0.08128     -1.46947      5.17963        -0.005239      0.009056     -0.001608
      1.04174     -2.16453      3.81588        -0.006416      0.003791     -0.000231
      1.53818     -2.48108      5.51544        -0.009880      0.002733      0.000466
     -5.05073     -1.76041      9.70815        -0.001661      0.000106      0.000521
     -4.19069     -3.36844      7.79574         0.000185      0.000369      0.000945
     -3.33227     -0.84846      7.89574        -0.000289      0.000415      0.002595
     -1.68167      0.08707      9.79215         0.001130      0.002075      0.000624
     -1.71601      1.33449      2.42841         0.000246      0.000028      0.001272
     -1.66104      1.08971      7.34045        -0.000050     -0.001283     -0.001249
     -1.04844      1.89760      4.89210         0.007868     -0.005710     -0.000063
     -0.79404      3.52961      6.95514         0.000440     -0.001227     -0.001602
     -0.74255     -1.38094      7.76602        -0.000348     -0.000540      0.002627
     -0.51581     -1.06053     11.93837         0.000669     -0.000641     -0.000499
     -4.59766      1.48586      9.87837         0.007840     -0.002305      0.000004
      0.78339     -3.49103      7.71615        -0.001260     -0.000892      0.000191
      0.87456      5.52886      6.61377         0.001349     -0.001273     -0.002437
      0.79398      1.11447      3.11285         0.002597      0.001345     -0.008206
      0.85922     -1.86345      9.84257         0.002112     -0.001059      0.000129
      0.91000      1.47207      6.63903         0.002037      0.000034      0.007571
      1.54907     -4.91598      9.80784         0.001852      0.000308      0.000494
      1.91740     -1.09515      7.57112         0.000160     -0.002116     -0.001412
      1.94554     -0.54524      4.84835        -0.005506      0.003832     -0.000223
     -2.11594      1.01899     12.22422         0.000211     -0.001134      0.000972
     -5.83215     -1.32001      7.21967         0.000462     -0.000289      0.000068
     -1.68655      6.00584      7.15520         0.002249     -0.001817      0.002102
      3.40815      1.22113      3.51379         0.001587     -0.001270      0.002664
      3.73448      0.89591      6.56964         0.001922     -0.002121     -0.000825
      4.57393      3.38440      6.99619         0.000012     -0.000711      0.000138
     -4.59686     -1.82786      8.14836        -0.000465      0.000179      0.001843
     -1.84777     -0.26964      8.20536         0.000058      0.000650      0.002230
     -1.84780     -0.32941     11.35940         0.001318     -0.000384     -0.000092
     -0.64820      5.03105      6.36354         0.001578     -0.001633     -0.000266
     -0.60142      1.97463      6.46574         0.003993     -0.002755      0.002312
     -0.55796      1.98229      3.34803         0.004448     -0.001086     -0.002240
      0.73291     -1.93809      8.23236         0.000279     -0.001291      0.000459
      0.76510     -1.94266     11.44934         0.001167     -0.001274      0.000005
      0.92389     -4.98988      8.31660         0.001741     -0.000731      0.001328
      2.12824      0.27257      3.36295         0.001630      0.001276     -0.001789
      4.97330      1.88266      6.45346         0.001579     -0.000967      0.000191
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27698674 eV

  ML energy  without entropy=     -320.27698674  ML energy(sigma->0) =     -320.27698674

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.16627126 E(eV): -.32027699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1234  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91635   -14.79236   -12.19961     0.30660    -0.41821     0.29938
  in kB     -27.71202   -29.45644   -24.29344     0.61054    -0.83280     0.59617
  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.   -27.712     -29.456     -24.293       0.610      -0.833       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)
 -----------------------------------------------------------------------------------
      2.15293      0.27625      6.57214         0.002131     -0.000648      0.002045
     -4.29440      2.29892      9.12948         0.000762     -0.008407     -0.009559
      1.08198     -1.75635      4.83145        -0.024502      0.017356     -0.001496
      0.08083     -1.46869      5.17949        -0.005236      0.009061     -0.001608
      1.04118     -2.16420      3.81586        -0.006415      0.003793     -0.000230
      1.53732     -2.48085      5.51548        -0.009880      0.002739      0.000468
     -5.05076     -1.76041      9.70816        -0.001661      0.000108      0.000522
     -4.19069     -3.36843      7.79575         0.000182      0.000367      0.000946
     -3.33227     -0.84845      7.89578        -0.000288      0.000412      0.002595
     -1.68165      0.08711      9.79216         0.001125      0.002079      0.000624
     -1.71601      1.33449      2.42843         0.000245      0.000026      0.001273
     -1.66104      1.08969      7.34043        -0.000053     -0.001283     -0.001250
     -1.04831      1.89751      4.89210         0.007872     -0.005717     -0.000063
     -0.79403      3.52959      6.95511         0.000441     -0.001227     -0.001604
     -0.74256     -1.38095      7.76607        -0.000347     -0.000539      0.002630
     -0.51580     -1.06054     11.93836         0.000669     -0.000641     -0.000502
     -4.59753      1.48582      9.87837         0.007825     -0.002316      0.000012
      0.78337     -3.49104      7.71615        -0.001259     -0.000891      0.000191
      0.87458      5.52884      6.61373         0.001347     -0.001269     -0.002435
      0.79402      1.11449      3.11272         0.002598      0.001344     -0.008209
      0.85925     -1.86346      9.84257         0.002116     -0.001058      0.000128
      0.91003      1.47207      6.63916         0.002035      0.000032      0.007577
      1.54910     -4.91597      9.80785         0.001852      0.000307      0.000494
      1.91740     -1.09519      7.57109         0.000161     -0.002116     -0.001414
      1.94545     -0.54518      4.84834        -0.005503      0.003837     -0.000223
     -2.11594      1.01897     12.22424         0.000215     -0.001132      0.000972
     -5.83214     -1.32002      7.21967         0.000461     -0.000288      0.000069
     -1.68651      6.00581      7.15524         0.002247     -0.001820      0.002104
      3.40818      1.22111      3.51383         0.001588     -0.001269      0.002657
      3.73451      0.89588      6.56962         0.001922     -0.002119     -0.000823
      4.57393      3.38438      6.99619         0.000013     -0.000711      0.000137
     -4.59686     -1.82786      8.14838        -0.000467      0.000177      0.001843
     -1.84777     -0.26963      8.20538         0.000055      0.000651      0.002231
     -1.84779     -0.32942     11.35940         0.001317     -0.000381     -0.000092
     -0.64819      5.03103      6.36353         0.001577     -0.001632     -0.000266
     -0.60138      1.97460      6.46576         0.003993     -0.002757      0.002314
     -0.55792      1.98228      3.34801         0.004450     -0.001092     -0.002240
      0.73291     -1.93810      8.23237         0.000281     -0.001289      0.000458
      0.76511     -1.94267     11.44934         0.001168     -0.001272      0.000003
      0.92390     -4.98989      8.31661         0.001745     -0.000729      0.001326
      2.12826      0.27258      3.36293         0.001633      0.001278     -0.001794
      4.97332      1.88265      6.45346         0.001581     -0.000966      0.000192
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27704162 eV

  ML energy  without entropy=     -320.27704162  ML energy(sigma->0) =     -320.27704162

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.16790782 E(eV): -.32027704E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1235  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91545   -14.79160   -12.19843     0.30592    -0.41786     0.29881
  in kB     -27.71023   -29.45494   -24.29108     0.60920    -0.83210     0.59503
  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.   -27.710     -29.455     -24.291       0.609      -0.832       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)
 -----------------------------------------------------------------------------------
      2.15295      0.27624      6.57216         0.002133     -0.000645      0.002046
     -4.29438      2.29874      9.12927         0.000756     -0.008430     -0.009563
      1.08145     -1.75598      4.83141        -0.024498      0.017369     -0.001493
      0.08037     -1.46790      5.17935        -0.005233      0.009067     -0.001608
      1.04062     -2.16387      3.81584        -0.006414      0.003795     -0.000229
      1.53646     -2.48061      5.51552        -0.009880      0.002745      0.000470
     -5.05079     -1.76040      9.70817        -0.001660      0.000110      0.000522
     -4.19068     -3.36842      7.79577         0.000179      0.000364      0.000948
     -3.33228     -0.84844      7.89582        -0.000288      0.000409      0.002594
     -1.68163      0.08714      9.79217         0.001121      0.002083      0.000624
     -1.71600      1.33449      2.42845         0.000245      0.000024      0.001274
     -1.66104      1.08967      7.34041        -0.000056     -0.001283     -0.001252
     -1.04818      1.89742      4.89210         0.007877     -0.005724     -0.000063
     -0.79402      3.52957      6.95509         0.000442     -0.001228     -0.001607
     -0.74256     -1.38096      7.76611        -0.000346     -0.000537      0.002633
     -0.51579     -1.06055     11.93835         0.000668     -0.000642     -0.000506
     -4.59740      1.48579      9.87837         0.007811     -0.002329      0.000020
      0.78335     -3.49106      7.71616        -0.001257     -0.000890      0.000190
      0.87460      5.52882      6.61369         0.001345     -0.001266     -0.002434
      0.79406      1.11451      3.11259         0.002599      0.001344     -0.008212
      0.85929     -1.86348      9.84257         0.002120     -0.001057      0.000127
      0.91006      1.47207      6.63928         0.002033      0.000030      0.007583
      1.54913     -4.91597      9.80786         0.001852      0.000306      0.000494
      1.91740     -1.09522      7.57107         0.000162     -0.002115     -0.001416
      1.94536     -0.54512      4.84834        -0.005501      0.003841     -0.000224
     -2.11594      1.01895     12.22426         0.000218     -0.001130      0.000973
     -5.83214     -1.32002      7.21968         0.000461     -0.000287      0.000070
     -1.68648      6.00578      7.15527         0.002245     -0.001823      0.002105
      3.40820      1.22109      3.51388         0.001589     -0.001267      0.002651
      3.73454      0.89585      6.56961         0.001922     -0.002117     -0.000822
      4.57393      3.38437      6.99619         0.000014     -0.000710      0.000136
     -4.59687     -1.82786      8.14839        -0.000469      0.000175      0.001844
     -1.84777     -0.26963      8.20540         0.000052      0.000653      0.002232
     -1.84777     -0.32942     11.35940         0.001316     -0.000378     -0.000092
     -0.64817      5.03102      6.36353         0.001576     -0.001631     -0.000266
     -0.60135      1.97458      6.46578         0.003993     -0.002760      0.002315
     -0.55788      1.98227      3.34799         0.004452     -0.001097     -0.002241
      0.73292     -1.93811      8.23237         0.000283     -0.001286      0.000457
      0.76512     -1.94268     11.44934         0.001170     -0.001271      0.000001
      0.92392     -4.98989      8.31663         0.001748     -0.000727      0.001325
      2.12827      0.27259      3.36292         0.001636      0.001281     -0.001799
      4.97333      1.88264      6.45346         0.001582     -0.000965      0.000192
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27709652 eV

  ML energy  without entropy=     -320.27709652  ML energy(sigma->0) =     -320.27709652

      MLFF:  cpu time      0.0106: real time      0.0132
     LOOP+:  cpu time      0.0106: real time      0.0132

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.16954440 E(eV): -.32027710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1236  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91454   -14.79085   -12.19724     0.30525    -0.41751     0.29824
  in kB     -27.70843   -29.45344   -24.28871     0.60786    -0.83140     0.59389
  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.   -27.708     -29.453     -24.289       0.608      -0.831       0.594
  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)
 -----------------------------------------------------------------------------------
      2.15297      0.27623      6.57218         0.002134     -0.000642      0.002047
     -4.29436      2.29856      9.12906         0.000750     -0.008454     -0.009566
      1.08092     -1.75560      4.83138        -0.024495      0.017383     -0.001490
      0.07991     -1.46712      5.17921        -0.005230      0.009072     -0.001609
      1.04006     -2.16354      3.81582        -0.006413      0.003797     -0.000228
      1.53561     -2.48038      5.51556        -0.009880      0.002751      0.000472
     -5.05081     -1.76040      9.70818        -0.001660      0.000112      0.000522
     -4.19068     -3.36842      7.79578         0.000176      0.000361      0.000950
     -3.33228     -0.84844      7.89586        -0.000288      0.000406      0.002593
     -1.68161      0.08717      9.79218         0.001116      0.002086      0.000624
     -1.71600      1.33449      2.42847         0.000245      0.000023      0.001275
     -1.66104      1.08965      7.34039        -0.000058     -0.001283     -0.001253
     -1.04805      1.89733      4.89209         0.007882     -0.005732     -0.000063
     -0.79402      3.52955      6.95506         0.000443     -0.001228     -0.001610
     -0.74257     -1.38097      7.76615        -0.000346     -0.000535      0.002637
     -0.51578     -1.06056     11.93834         0.000667     -0.000643     -0.000509
     -4.59727      1.48575      9.87837         0.007797     -0.002341      0.000029
      0.78333     -3.49107      7.71616        -0.001255     -0.000889      0.000190
      0.87462      5.52879      6.61365         0.001344     -0.001262     -0.002433
      0.79411      1.11453      3.11245         0.002601      0.001343     -0.008215
      0.85932     -1.86350      9.84258         0.002124     -0.001055      0.000126
      0.91010      1.47207      6.63940         0.002032      0.000027      0.007589
      1.54916     -4.91596      9.80786         0.001852      0.000305      0.000494
      1.91740     -1.09525      7.57105         0.000162     -0.002115     -0.001418
      1.94527     -0.54506      4.84834        -0.005499      0.003846     -0.000225
     -2.11593      1.01893     12.22427         0.000222     -0.001128      0.000974
     -5.83213     -1.32003      7.21968         0.000460     -0.000286      0.000070
     -1.68644      6.00575      7.15531         0.002243     -0.001826      0.002107
      3.40823      1.22107      3.51392         0.001591     -0.001266      0.002644
      3.73458      0.89581      6.56960         0.001921     -0.002115     -0.000821
      4.57393      3.38436      6.99619         0.000016     -0.000709      0.000135
     -4.59687     -1.82786      8.14841        -0.000470      0.000173      0.001844
     -1.84777     -0.26962      8.20542         0.000049      0.000654      0.002232
     -1.84776     -0.32943     11.35940         0.001315     -0.000375     -0.000093
     -0.64816      5.03100      6.36353         0.001575     -0.001630     -0.000266
     -0.60131      1.97455      6.46581         0.003993     -0.002762      0.002317
     -0.55784      1.98226      3.34797         0.004453     -0.001101     -0.002241
      0.73292     -1.93812      8.23237         0.000285     -0.001284      0.000456
      0.76513     -1.94270     11.44934         0.001171     -0.001270     -0.000001
      0.92394     -4.98990      8.31664         0.001751     -0.000725      0.001323
      2.12829      0.27260      3.36290         0.001639      0.001283     -0.001803
      4.97335      1.88263      6.45346         0.001584     -0.000964      0.000192
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27715143 eV

  ML energy  without entropy=     -320.27715143  ML energy(sigma->0) =     -320.27715143

      MLFF:  cpu time      0.0129: real time      0.0131
     LOOP+:  cpu time      0.0129: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.17118102 E(eV): -.32027715E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1237  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91364   -14.79009   -12.19605     0.30458    -0.41716     0.29766
  in kB     -27.70662   -29.45193   -24.28634     0.60652    -0.83070     0.59274
  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.   -27.706     -29.452     -24.286       0.606      -0.831       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)
 -----------------------------------------------------------------------------------
      2.15300      0.27623      6.57220         0.002135     -0.000639      0.002047
     -4.29435      2.29838      9.12886         0.000744     -0.008478     -0.009570
      1.08039     -1.75523      4.83135        -0.024491      0.017397     -0.001488
      0.07946     -1.46633      5.17907        -0.005227      0.009077     -0.001609
      1.03951     -2.16321      3.81580        -0.006412      0.003799     -0.000226
      1.53475     -2.48014      5.51560        -0.009880      0.002756      0.000474
     -5.05084     -1.76040      9.70819        -0.001660      0.000114      0.000522
     -4.19068     -3.36841      7.79580         0.000173      0.000357      0.000952
     -3.33229     -0.84843      7.89591        -0.000287      0.000403      0.002592
     -1.68159      0.08721      9.79219         0.001111      0.002090      0.000624
     -1.71599      1.33449      2.42849         0.000245      0.000021      0.001275
     -1.66104      1.08963      7.34037        -0.000061     -0.001283     -0.001254
     -1.04793      1.89723      4.89209         0.007886     -0.005739     -0.000063
     -0.79401      3.52953      6.95504         0.000444     -0.001229     -0.001613
     -0.74257     -1.38098      7.76619        -0.000345     -0.000534      0.002640
     -0.51577     -1.06057     11.93834         0.000666     -0.000643     -0.000512
     -4.59715      1.48571      9.87837         0.007783     -0.002353      0.000037
      0.78331     -3.49109      7.71616        -0.001253     -0.000888      0.000189
      0.87465      5.52877      6.61361         0.001342     -0.001259     -0.002431
      0.79415      1.11455      3.11232         0.002602      0.001343     -0.008219
      0.85935     -1.86351      9.84258         0.002128     -0.001054      0.000126
      0.91013      1.47208      6.63952         0.002030      0.000025      0.007595
      1.54919     -4.91596      9.80787         0.001852      0.000303      0.000494
      1.91741     -1.09529      7.57102         0.000163     -0.002115     -0.001420
      1.94518     -0.54499      4.84833        -0.005496      0.003851     -0.000226
     -2.11593      1.01891     12.22429         0.000226     -0.001126      0.000974
     -5.83212     -1.32003      7.21968         0.000460     -0.000285      0.000071
     -1.68640      6.00572      7.15534         0.002240     -0.001829      0.002109
      3.40825      1.22105      3.51397         0.001593     -0.001265      0.002638
      3.73461      0.89578      6.56958         0.001921     -0.002113     -0.000820
      4.57393      3.38435      6.99619         0.000017     -0.000709      0.000135
     -4.59687     -1.82786      8.14843        -0.000472      0.000171      0.001845
     -1.84777     -0.26961      8.20545         0.000046      0.000656      0.002233
     -1.84775     -0.32943     11.35940         0.001314     -0.000372     -0.000093
     -0.64814      5.03099      6.36353         0.001575     -0.001629     -0.000266
     -0.60127      1.97452      6.46583         0.003993     -0.002764      0.002319
     -0.55780      1.98225      3.34795         0.004455     -0.001106     -0.002241
      0.73292     -1.93813      8.23238         0.000287     -0.001282      0.000455
      0.76514     -1.94271     11.44934         0.001173     -0.001269     -0.000003
      0.92395     -4.98991      8.31665         0.001754     -0.000723      0.001322
      2.12830      0.27261      3.36288         0.001642      0.001285     -0.001808
      4.97336      1.88262      6.45346         0.001585     -0.000964      0.000193
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27720636 eV

  ML energy  without entropy=     -320.27720636  ML energy(sigma->0) =     -320.27720636

      MLFF:  cpu time      0.0115: real time      0.0469
     LOOP+:  cpu time      0.0115: real time      0.0469

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.17281767 E(eV): -.32027721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1238  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91273   -14.78933   -12.19486     0.30392    -0.41680     0.29708
  in kB     -27.70481   -29.45042   -24.28397     0.60520    -0.82999     0.59159
  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.   -27.705     -29.450     -24.284       0.605      -0.830       0.592
  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)
 -----------------------------------------------------------------------------------
      2.15302      0.27622      6.57222         0.002137     -0.000636      0.002048
     -4.29433      2.29820      9.12865         0.000738     -0.008502     -0.009574
      1.07986     -1.75485      4.83132        -0.024488      0.017410     -0.001485
      0.07900     -1.46555      5.17893        -0.005224      0.009083     -0.001609
      1.03895     -2.16288      3.81578        -0.006411      0.003801     -0.000225
      1.53389     -2.47991      5.51564        -0.009880      0.002762      0.000475
     -5.05087     -1.76040      9.70820        -0.001660      0.000117      0.000522
     -4.19067     -3.36841      7.79581         0.000171      0.000355      0.000953
     -3.33229     -0.84842      7.89595        -0.000287      0.000400      0.002591
     -1.68157      0.08724      9.79220         0.001107      0.002094      0.000624
     -1.71599      1.33449      2.42851         0.000244      0.000019      0.001276
     -1.66104      1.08961      7.34035        -0.000063     -0.001283     -0.001255
     -1.04780      1.89714      4.89209         0.007891     -0.005747     -0.000063
     -0.79400      3.52951      6.95501         0.000445     -0.001229     -0.001615
     -0.74258     -1.38099      7.76624        -0.000345     -0.000532      0.002643
     -0.51575     -1.06058     11.93833         0.000665     -0.000644     -0.000515
     -4.59702      1.48568      9.87837         0.007769     -0.002366      0.000046
      0.78329     -3.49110      7.71617        -0.001252     -0.000887      0.000189
      0.87467      5.52875      6.61357         0.001340     -0.001256     -0.002430
      0.79419      1.11458      3.11219         0.002603      0.001342     -0.008222
      0.85939     -1.86353      9.84258         0.002132     -0.001053      0.000125
      0.91016      1.47208      6.63965         0.002028      0.000023      0.007601
      1.54922     -4.91595      9.80788         0.001852      0.000302      0.000494
      1.91741     -1.09532      7.57100         0.000164     -0.002115     -0.001422
      1.94509     -0.54493      4.84833        -0.005494      0.003857     -0.000227
     -2.11593      1.01890     12.22430         0.000230     -0.001125      0.000975
     -5.83211     -1.32004      7.21968         0.000460     -0.000284      0.000072
     -1.68637      6.00569      7.15537         0.002238     -0.001832      0.002110
      3.40828      1.22103      3.51401         0.001594     -0.001263      0.002631
      3.73464      0.89574      6.56957         0.001921     -0.002111     -0.000819
      4.57393      3.38434      6.99620         0.000018     -0.000708      0.000134
     -4.59688     -1.82786      8.14844        -0.000474      0.000169      0.001845
     -1.84777     -0.26961      8.20547         0.000043      0.000658      0.002234
     -1.84774     -0.32943     11.35940         0.001313     -0.000369     -0.000093
     -0.64813      5.03097      6.36352         0.001574     -0.001629     -0.000266
     -0.60124      1.97450      6.46585         0.003992     -0.002766      0.002320
     -0.55775      1.98224      3.34793         0.004456     -0.001111     -0.002242
      0.73292     -1.93815      8.23238         0.000289     -0.001280      0.000455
      0.76515     -1.94272     11.44934         0.001174     -0.001268     -0.000005
      0.92397     -4.98991      8.31666         0.001757     -0.000721      0.001320
      2.12832      0.27262      3.36287         0.001645      0.001287     -0.001813
      4.97338      1.88261      6.45347         0.001587     -0.000963      0.000193
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27726131 eV

  ML energy  without entropy=     -320.27726131  ML energy(sigma->0) =     -320.27726131

      MLFF:  cpu time      0.0099: real time      0.0624
     LOOP+:  cpu time      0.0099: real time      0.0624

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.17445434 E(eV): -.32027726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1239  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91182   -14.78857   -12.19366     0.30325    -0.41645     0.29651
  in kB     -27.70300   -29.44890   -24.28159     0.60387    -0.82929     0.59044
  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.   -27.703     -29.449     -24.282       0.604      -0.829       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)
 -----------------------------------------------------------------------------------
      2.15304      0.27621      6.57224         0.002138     -0.000633      0.002049
     -4.29431      2.29802      9.12844         0.000732     -0.008526     -0.009577
      1.07933     -1.75447      4.83128        -0.024484      0.017424     -0.001482
      0.07855     -1.46476      5.17879        -0.005222      0.009088     -0.001609
      1.03839     -2.16256      3.81576        -0.006410      0.003802     -0.000224
      1.53303     -2.47967      5.51569        -0.009881      0.002768      0.000477
     -5.05090     -1.76040      9.70821        -0.001660      0.000119      0.000522
     -4.19067     -3.36840      7.79583         0.000168      0.000352      0.000955
     -3.33230     -0.84842      7.89599        -0.000287      0.000397      0.002590
     -1.68155      0.08728      9.79221         0.001102      0.002097      0.000624
     -1.71599      1.33449      2.42853         0.000244      0.000018      0.001276
     -1.66104      1.08959      7.34033        -0.000066     -0.001283     -0.001256
     -1.04767      1.89705      4.89209         0.007895     -0.005754     -0.000062
     -0.79399      3.52949      6.95498         0.000446     -0.001230     -0.001618
     -0.74258     -1.38100      7.76628        -0.000344     -0.000530      0.002647
     -0.51574     -1.06059     11.93832         0.000664     -0.000645     -0.000518
     -4.59689      1.48564      9.87837         0.007755     -0.002379      0.000054
      0.78327     -3.49112      7.71617        -0.001250     -0.000885      0.000189
      0.87469      5.52873      6.61353         0.001339     -0.001252     -0.002428
      0.79423      1.11460      3.11205         0.002605      0.001341     -0.008225
      0.85942     -1.86355      9.84258         0.002136     -0.001052      0.000125
      0.91020      1.47208      6.63977         0.002027      0.000020      0.007607
      1.54925     -4.91595      9.80789         0.001852      0.000301      0.000494
      1.91741     -1.09536      7.57098         0.000164     -0.002115     -0.001424
      1.94500     -0.54487      4.84833        -0.005491      0.003862     -0.000228
     -2.11592      1.01888     12.22432         0.000233     -0.001123      0.000975
     -5.83211     -1.32004      7.21968         0.000460     -0.000283      0.000073
     -1.68633      6.00566      7.15541         0.002236     -0.001836      0.002112
      3.40830      1.22101      3.51405         0.001596     -0.001262      0.002625
      3.73467      0.89571      6.56956         0.001921     -0.002109     -0.000818
      4.57393      3.38433      6.99620         0.000019     -0.000707      0.000133
     -4.59688     -1.82785      8.14846        -0.000475      0.000167      0.001846
     -1.84776     -0.26960      8.20549         0.000041      0.000659      0.002235
     -1.84772     -0.32944     11.35940         0.001312     -0.000366     -0.000093
     -0.64811      5.03096      6.36352         0.001573     -0.001628     -0.000266
     -0.60120      1.97447      6.46587         0.003992     -0.002768      0.002322
     -0.55771      1.98223      3.34791         0.004458     -0.001116     -0.002242
      0.73293     -1.93816      8.23239         0.000291     -0.001278      0.000454
      0.76516     -1.94273     11.44934         0.001175     -0.001266     -0.000007
      0.92398     -4.98992      8.31668         0.001760     -0.000719      0.001319
      2.12833      0.27264      3.36285         0.001647      0.001290     -0.001817
      4.97339      1.88260      6.45347         0.001589     -0.000962      0.000194
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27731627 eV

  ML energy  without entropy=     -320.27731627  ML energy(sigma->0) =     -320.27731627

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.17609105 E(eV): -.32027732E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1240  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.91090   -14.78780   -12.19247     0.30259    -0.41610     0.29593
  in kB     -27.70118   -29.44738   -24.27921     0.60255    -0.82858     0.58929
  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.   -27.701     -29.447     -24.279       0.602      -0.829       0.589
  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)
 -----------------------------------------------------------------------------------
      2.15306      0.27621      6.57226         0.002140     -0.000630      0.002050
     -4.29430      2.29784      9.12823         0.000725     -0.008551     -0.009581
      1.07880     -1.75410      4.83125        -0.024481      0.017438     -0.001479
      0.07810     -1.46398      5.17865        -0.005219      0.009093     -0.001610
      1.03784     -2.16223      3.81574        -0.006409      0.003804     -0.000223
      1.53218     -2.47943      5.51573        -0.009881      0.002773      0.000479
     -5.05092     -1.76040      9.70821        -0.001660      0.000121      0.000522
     -4.19067     -3.36839      7.79584         0.000165      0.000350      0.000957
     -3.33230     -0.84841      7.89603        -0.000287      0.000393      0.002590
     -1.68154      0.08731      9.79222         0.001097      0.002101      0.000624
     -1.71598      1.33449      2.42855         0.000243      0.000016      0.001276
     -1.66104      1.08956      7.34031        -0.000068     -0.001283     -0.001257
     -1.04754      1.89696      4.89209         0.007900     -0.005762     -0.000062
     -0.79399      3.52947      6.95496         0.000447     -0.001230     -0.001621
     -0.74259     -1.38101      7.76632        -0.000343     -0.000528      0.002650
     -0.51573     -1.06060     11.93831         0.000664     -0.000646     -0.000522
     -4.59676      1.48560      9.87837         0.007741     -0.002392      0.000063
      0.78325     -3.49113      7.71617        -0.001248     -0.000884      0.000188
      0.87471      5.52871      6.61349         0.001337     -0.001249     -0.002427
      0.79427      1.11462      3.11192         0.002606      0.001341     -0.008229
      0.85946     -1.86357      9.84258         0.002140     -0.001051      0.000124
      0.91023      1.47208      6.63989         0.002025      0.000018      0.007613
      1.54928     -4.91594      9.80790         0.001852      0.000300      0.000494
      1.91741     -1.09539      7.57095         0.000165     -0.002115     -0.001426
      1.94491     -0.54481      4.84832        -0.005489      0.003868     -0.000230
     -2.11592      1.01886     12.22434         0.000237     -0.001121      0.000976
     -5.83210     -1.32004      7.21968         0.000460     -0.000282      0.000073
     -1.68629      6.00563      7.15544         0.002234     -0.001839      0.002113
      3.40833      1.22099      3.51410         0.001598     -0.001260      0.002619
      3.73470      0.89567      6.56954         0.001921     -0.002107     -0.000817
      4.57393      3.38432      6.99620         0.000021     -0.000706      0.000132
     -4.59689     -1.82785      8.14848        -0.000477      0.000165      0.001846
     -1.84776     -0.26960      8.20551         0.000038      0.000661      0.002236
     -1.84771     -0.32944     11.35940         0.001311     -0.000362     -0.000093
     -0.64810      5.03094      6.36352         0.001572     -0.001627     -0.000266
     -0.60116      1.97445      6.46589         0.003992     -0.002770      0.002324
     -0.55767      1.98222      3.34789         0.004459     -0.001121     -0.002243
      0.73293     -1.93817      8.23239         0.000293     -0.001276      0.000453
      0.76517     -1.94274     11.44934         0.001176     -0.001265     -0.000009
      0.92400     -4.98993      8.31669         0.001763     -0.000717      0.001318
      2.12835      0.27265      3.36283         0.001650      0.001292     -0.001821
      4.97341      1.88259      6.45347         0.001591     -0.000961      0.000194
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27737125 eV

  ML energy  without entropy=     -320.27737125  ML energy(sigma->0) =     -320.27737125

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.17772779 E(eV): -.32027737E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1241  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90999   -14.78704   -12.19127     0.30193    -0.41574     0.29535
  in kB     -27.69935   -29.44585   -24.27682     0.60123    -0.82788     0.58814
  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.   -27.699     -29.446     -24.277       0.601      -0.828       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)
 -----------------------------------------------------------------------------------
      2.15308      0.27620      6.57228         0.002141     -0.000627      0.002051
     -4.29428      2.29765      9.12803         0.000718     -0.008575     -0.009584
      1.07827     -1.75372      4.83122        -0.024478      0.017452     -0.001476
      0.07764     -1.46319      5.17851        -0.005217      0.009098     -0.001610
      1.03728     -2.16190      3.81572        -0.006408      0.003806     -0.000221
      1.53132     -2.47919      5.51577        -0.009881      0.002779      0.000480
     -5.05095     -1.76039      9.70822        -0.001660      0.000124      0.000522
     -4.19066     -3.36839      7.79586         0.000162      0.000348      0.000959
     -3.33230     -0.84840      7.89607        -0.000287      0.000390      0.002589
     -1.68152      0.08734      9.79223         0.001093      0.002104      0.000624
     -1.71598      1.33449      2.42857         0.000243      0.000014      0.001277
     -1.66105      1.08954      7.34029        -0.000071     -0.001283     -0.001258
     -1.04741      1.89686      4.89209         0.007905     -0.005769     -0.000062
     -0.79398      3.52945      6.95493         0.000448     -0.001231     -0.001624
     -0.74260     -1.38102      7.76636        -0.000343     -0.000526      0.002653
     -0.51572     -1.06061     11.93830         0.000663     -0.000646     -0.000525
     -4.59664      1.48556      9.87837         0.007727     -0.002405      0.000071
      0.78323     -3.49115      7.71618        -0.001247     -0.000883      0.000188
      0.87473      5.52869      6.61345         0.001335     -0.001245     -0.002426
      0.79432      1.11464      3.11178         0.002607      0.001340     -0.008232
      0.85949     -1.86358      9.84259         0.002144     -0.001050      0.000123
      0.91026      1.47208      6.64002         0.002023      0.000016      0.007618
      1.54931     -4.91594      9.80790         0.001852      0.000299      0.000494
      1.91742     -1.09543      7.57093         0.000166     -0.002114     -0.001427
      1.94482     -0.54474      4.84832        -0.005487      0.003874     -0.000231
     -2.11592      1.01884     12.22435         0.000241     -0.001119      0.000976
     -5.83209     -1.32005      7.21968         0.000460     -0.000281      0.000074
     -1.68626      6.00560      7.15548         0.002232     -0.001842      0.002115
      3.40836      1.22097      3.51414         0.001599     -0.001259      0.002612
      3.73473      0.89564      6.56953         0.001921     -0.002105     -0.000815
      4.57393      3.38430      6.99620         0.000022     -0.000705      0.000131
     -4.59689     -1.82785      8.14850        -0.000478      0.000163      0.001847
     -1.84776     -0.26959      8.20553         0.000035      0.000662      0.002237
     -1.84770     -0.32944     11.35940         0.001310     -0.000359     -0.000094
     -0.64808      5.03093      6.36352         0.001572     -0.001626     -0.000266
     -0.60112      1.97442      6.46591         0.003992     -0.002771      0.002326
     -0.55763      1.98221      3.34787         0.004461     -0.001126     -0.002243
      0.73293     -1.93818      8.23240         0.000295     -0.001274      0.000452
      0.76518     -1.94275     11.44934         0.001178     -0.001264     -0.000011
      0.92402     -4.98993      8.31670         0.001767     -0.000715      0.001316
      2.12836      0.27266      3.36282         0.001653      0.001294     -0.001826
      4.97342      1.88258      6.45347         0.001592     -0.000961      0.000195
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27742625 eV

  ML energy  without entropy=     -320.27742625  ML energy(sigma->0) =     -320.27742625

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.17936456 E(eV): -.32027743E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1242  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90907   -14.78627   -12.19007     0.30127    -0.41539     0.29477
  in kB     -27.69753   -29.44433   -24.27444     0.59992    -0.82718     0.58699
  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.   -27.697     -29.444     -24.274       0.600      -0.827       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)
 -----------------------------------------------------------------------------------
      2.15310      0.27620      6.57230         0.002142     -0.000625      0.002051
     -4.29426      2.29747      9.12782         0.000712     -0.008599     -0.009588
      1.07774     -1.75335      4.83119        -0.024475      0.017466     -0.001472
      0.07719     -1.46241      5.17837        -0.005214      0.009103     -0.001610
      1.03673     -2.16157      3.81570        -0.006407      0.003808     -0.000220
      1.53046     -2.47896      5.51581        -0.009881      0.002784      0.000481
     -5.05098     -1.76039      9.70823        -0.001660      0.000126      0.000522
     -4.19066     -3.36838      7.79588         0.000159      0.000347      0.000961
     -3.33231     -0.84840      7.89612        -0.000287      0.000387      0.002588
     -1.68150      0.08738      9.79224         0.001088      0.002108      0.000624
     -1.71597      1.33449      2.42859         0.000243      0.000013      0.001277
     -1.66105      1.08952      7.34027        -0.000073     -0.001284     -0.001259
     -1.04729      1.89677      4.89209         0.007909     -0.005777     -0.000061
     -0.79397      3.52943      6.95491         0.000449     -0.001232     -0.001627
     -0.74260     -1.38102      7.76641        -0.000342     -0.000524      0.002656
     -0.51571     -1.06062     11.93829         0.000662     -0.000647     -0.000528
     -4.59651      1.48552      9.87837         0.007713     -0.002418      0.000080
      0.78321     -3.49116      7.71618        -0.001245     -0.000881      0.000187
      0.87476      5.52867      6.61341         0.001334     -0.001242     -0.002424
      0.79436      1.11466      3.11165         0.002609      0.001340     -0.008235
      0.85953     -1.86360      9.84259         0.002147     -0.001049      0.000123
      0.91030      1.47208      6.64014         0.002022      0.000014      0.007624
      1.54934     -4.91593      9.80791         0.001852      0.000298      0.000494
      1.91742     -1.09546      7.57091         0.000166     -0.002114     -0.001429
      1.94473     -0.54468      4.84831        -0.005485      0.003879     -0.000232
     -2.11591      1.01882     12.22437         0.000245     -0.001117      0.000977
     -5.83208     -1.32005      7.21968         0.000459     -0.000280      0.000075
     -1.68622      6.00557      7.15551         0.002230     -0.001846      0.002117
      3.40838      1.22095      3.51418         0.001601     -0.001257      0.002606
      3.73476      0.89560      6.56952         0.001921     -0.002103     -0.000814
      4.57393      3.38429      6.99621         0.000023     -0.000704      0.000130
     -4.59690     -1.82785      8.14851        -0.000480      0.000160      0.001847
     -1.84776     -0.26958      8.20555         0.000033      0.000664      0.002238
     -1.84769     -0.32945     11.35940         0.001309     -0.000356     -0.000094
     -0.64807      5.03091      6.36352         0.001571     -0.001625     -0.000266
     -0.60109      1.97440      6.46593         0.003992     -0.002773      0.002328
     -0.55759      1.98220      3.34785         0.004463     -0.001131     -0.002244
      0.73293     -1.93819      8.23240         0.000297     -0.001272      0.000451
      0.76519     -1.94277     11.44934         0.001179     -0.001263     -0.000012
      0.92403     -4.98994      8.31671         0.001770     -0.000713      0.001315
      2.12838      0.27267      3.36280         0.001655      0.001296     -0.001830
      4.97344      1.88258      6.45347         0.001594     -0.000960      0.000195
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27748127 eV

  ML energy  without entropy=     -320.27748127  ML energy(sigma->0) =     -320.27748127

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.18100136 E(eV): -.32027748E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1243  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90815   -14.78550   -12.18887     0.30061    -0.41504     0.29419
  in kB     -27.69570   -29.44280   -24.27205     0.59861    -0.82647     0.58584
  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.   -27.696     -29.443     -24.272       0.599      -0.826       0.586
  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)
 -----------------------------------------------------------------------------------
      2.15312      0.27619      6.57232         0.002144     -0.000622      0.002052
     -4.29425      2.29729      9.12761         0.000705     -0.008624     -0.009591
      1.07721     -1.75297      4.83116        -0.024472      0.017480     -0.001469
      0.07673     -1.46162      5.17823        -0.005211      0.009108     -0.001610
      1.03617     -2.16124      3.81568        -0.006406      0.003810     -0.000219
      1.52961     -2.47872      5.51585        -0.009881      0.002788      0.000481
     -5.05100     -1.76039      9.70824        -0.001659      0.000129      0.000522
     -4.19066     -3.36838      7.79589         0.000156      0.000345      0.000963
     -3.33231     -0.84839      7.89616        -0.000287      0.000384      0.002587
     -1.68148      0.08741      9.79225         0.001084      0.002112      0.000624
     -1.71597      1.33449      2.42861         0.000242      0.000011      0.001278
     -1.66105      1.08950      7.34025        -0.000075     -0.001284     -0.001260
     -1.04716      1.89668      4.89209         0.007914     -0.005785     -0.000061
     -0.79397      3.52941      6.95488         0.000449     -0.001232     -0.001630
     -0.74261     -1.38103      7.76645        -0.000341     -0.000523      0.002660
     -0.51570     -1.06063     11.93829         0.000661     -0.000648     -0.000531
     -4.59638      1.48549      9.87837         0.007699     -0.002432      0.000088
      0.78319     -3.49117      7.71618        -0.001243     -0.000880      0.000187
      0.87478      5.52865      6.61337         0.001332     -0.001239     -0.002423
      0.79440      1.11469      3.11152         0.002610      0.001340     -0.008239
      0.85956     -1.86362      9.84259         0.002151     -0.001048      0.000122
      0.91033      1.47208      6.64026         0.002020      0.000012      0.007630
      1.54937     -4.91593      9.80792         0.001851      0.000297      0.000494
      1.91742     -1.09550      7.57089         0.000167     -0.002114     -0.001431
      1.94464     -0.54462      4.84831        -0.005483      0.003885     -0.000233
     -2.11591      1.01880     12.22438         0.000248     -0.001116      0.000977
     -5.83208     -1.32006      7.21968         0.000459     -0.000280      0.000076
     -1.68618      6.00554      7.15555         0.002228     -0.001849      0.002118
      3.40841      1.22093      3.51422         0.001603     -0.001256      0.002600
      3.73479      0.89557      6.56950         0.001922     -0.002101     -0.000813
      4.57393      3.38428      6.99621         0.000025     -0.000703      0.000129
     -4.59690     -1.82785      8.14853        -0.000481      0.000158      0.001848
     -1.84776     -0.26958      8.20557         0.000030      0.000665      0.002239
     -1.84768     -0.32945     11.35940         0.001308     -0.000353     -0.000094
     -0.64805      5.03089      6.36351         0.001570     -0.001624     -0.000267
     -0.60105      1.97437      6.46595         0.003991     -0.002774      0.002331
     -0.55755      1.98219      3.34783         0.004464     -0.001136     -0.002244
      0.73294     -1.93821      8.23240         0.000299     -0.001270      0.000451
      0.76520     -1.94278     11.44934         0.001181     -0.001261     -0.000014
      0.92405     -4.98995      8.31672         0.001773     -0.000711      0.001314
      2.12839      0.27268      3.36278         0.001658      0.001298     -0.001835
      4.97345      1.88257      6.45348         0.001596     -0.000959      0.000196
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27753630 eV

  ML energy  without entropy=     -320.27753630  ML energy(sigma->0) =     -320.27753630

      MLFF:  cpu time      0.0100: real time      0.0289
     LOOP+:  cpu time      0.0100: real time      0.0289

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.18263819 E(eV): -.32027754E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1244  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90723   -14.78474   -12.18767     0.29995    -0.41469     0.29361
  in kB     -27.69386   -29.44127   -24.26966     0.59731    -0.82577     0.58468
  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.   -27.694     -29.441     -24.270       0.597      -0.826       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)
 -----------------------------------------------------------------------------------
      2.15314      0.27618      6.57234         0.002145     -0.000619      0.002053
     -4.29423      2.29710      9.12741         0.000698     -0.008648     -0.009595
      1.07668     -1.75259      4.83112        -0.024470      0.017494     -0.001466
      0.07628     -1.46083      5.17809        -0.005208      0.009113     -0.001611
      1.03561     -2.16091      3.81566        -0.006406      0.003812     -0.000217
      1.52875     -2.47848      5.51589        -0.009881      0.002793      0.000481
     -5.05103     -1.76039      9.70825        -0.001659      0.000131      0.000522
     -4.19066     -3.36837      7.79591         0.000154      0.000344      0.000965
     -3.33232     -0.84838      7.89620        -0.000286      0.000381      0.002586
     -1.68146      0.08745      9.79226         0.001079      0.002115      0.000625
     -1.71597      1.33449      2.42863         0.000242      0.000010      0.001278
     -1.66105      1.08948      7.34023        -0.000078     -0.001284     -0.001261
     -1.04703      1.89658      4.89209         0.007918     -0.005792     -0.000061
     -0.79396      3.52939      6.95485         0.000450     -0.001233     -0.001633
     -0.74261     -1.38104      7.76649        -0.000341     -0.000521      0.002663
     -0.51569     -1.06064     11.93828         0.000661     -0.000648     -0.000534
     -4.59626      1.48545      9.87837         0.007686     -0.002445      0.000097
      0.78317     -3.49119      7.71619        -0.001241     -0.000879      0.000186
      0.87480      5.52863      6.61333         0.001330     -0.001235     -0.002421
      0.79444      1.11471      3.11138         0.002611      0.001339     -0.008242
      0.85960     -1.86363      9.84259         0.002155     -0.001047      0.000121
      0.91036      1.47208      6.64039         0.002019      0.000010      0.007636
      1.54940     -4.91592      9.80793         0.001851      0.000296      0.000494
      1.91742     -1.09553      7.57086         0.000168     -0.002114     -0.001433
      1.94455     -0.54456      4.84831        -0.005481      0.003890     -0.000234
     -2.11591      1.01879     12.22440         0.000252     -0.001114      0.000978
     -5.83207     -1.32006      7.21969         0.000459     -0.000279      0.000077
     -1.68615      6.00551      7.15558         0.002226     -0.001852      0.002120
      3.40843      1.22091      3.51427         0.001604     -0.001254      0.002594
      3.73483      0.89553      6.56949         0.001922     -0.002099     -0.000812
      4.57393      3.38427      6.99621         0.000026     -0.000702      0.000128
     -4.59690     -1.82785      8.14855        -0.000482      0.000156      0.001848
     -1.84776     -0.26957      8.20559         0.000027      0.000667      0.002240
     -1.84766     -0.32945     11.35939         0.001307     -0.000350     -0.000094
     -0.64804      5.03088      6.36351         0.001569     -0.001623     -0.000267
     -0.60101      1.97435      6.46598         0.003990     -0.002775      0.002334
     -0.55751      1.98218      3.34781         0.004466     -0.001142     -0.002245
      0.73294     -1.93822      8.23241         0.000301     -0.001268      0.000450
      0.76522     -1.94279     11.44934         0.001182     -0.001260     -0.000016
      0.92407     -4.98995      8.31674         0.001776     -0.000709      0.001312
      2.12841      0.27270      3.36277         0.001661      0.001300     -0.001839
      4.97346      1.88256      6.45348         0.001598     -0.000958      0.000196
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27759136 eV

  ML energy  without entropy=     -320.27759136  ML energy(sigma->0) =     -320.27759136

      MLFF:  cpu time      0.0105: real time      0.0127
     LOOP+:  cpu time      0.0105: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.18427504 E(eV): -.32027759E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1245  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90630   -14.78396   -12.18647     0.29930    -0.41433     0.29304
  in kB     -27.69202   -29.43973   -24.26727     0.59601    -0.82508     0.58353
  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.   -27.692     -29.440     -24.267       0.596      -0.825       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)
 -----------------------------------------------------------------------------------
      2.15316      0.27618      6.57236         0.002147     -0.000616      0.002054
     -4.29421      2.29692      9.12720         0.000690     -0.008673     -0.009599
      1.07615     -1.75222      4.83109        -0.024467      0.017507     -0.001464
      0.07583     -1.46005      5.17796        -0.005206      0.009117     -0.001611
      1.03506     -2.16058      3.81564        -0.006405      0.003814     -0.000216
      1.52790     -2.47824      5.51593        -0.009880      0.002798      0.000481
     -5.05106     -1.76039      9.70826        -0.001659      0.000134      0.000522
     -4.19065     -3.36837      7.79592         0.000151      0.000343      0.000967
     -3.33232     -0.84838      7.89624        -0.000286      0.000378      0.002585
     -1.68144      0.08748      9.79227         0.001075      0.002119      0.000625
     -1.71596      1.33449      2.42866         0.000242      0.000008      0.001278
     -1.66105      1.08946      7.34020        -0.000080     -0.001284     -0.001262
     -1.04690      1.89649      4.89208         0.007923     -0.005800     -0.000060
     -0.79395      3.52937      6.95483         0.000451     -0.001233     -0.001636
     -0.74262     -1.38105      7.76654        -0.000340     -0.000519      0.002666
     -0.51568     -1.06065     11.93827         0.000660     -0.000649     -0.000537
     -4.59613      1.48541      9.87837         0.007672     -0.002459      0.000105
      0.78315     -3.49120      7.71619        -0.001240     -0.000877      0.000186
      0.87482      5.52861      6.61329         0.001329     -0.001232     -0.002420
      0.79449      1.11473      3.11125         0.002612      0.001339     -0.008246
      0.85963     -1.86365      9.84259         0.002159     -0.001045      0.000120
      0.91040      1.47208      6.64051         0.002017      0.000008      0.007641
      1.54943     -4.91592      9.80794         0.001851      0.000295      0.000494
      1.91743     -1.09556      7.57084         0.000169     -0.002113     -0.001435
      1.94447     -0.54449      4.84830        -0.005480      0.003895     -0.000235
     -2.11590      1.01877     12.22441         0.000256     -0.001112      0.000978
     -5.83206     -1.32007      7.21969         0.000459     -0.000278      0.000077
     -1.68611      6.00548      7.15561         0.002223     -0.001856      0.002122
      3.40846      1.22089      3.51431         0.001606     -0.001253      0.002587
      3.73486      0.89550      6.56948         0.001922     -0.002097     -0.000811
      4.57393      3.38426      6.99621         0.000027     -0.000701      0.000128
     -4.59691     -1.82784      8.14856        -0.000484      0.000153      0.001849
     -1.84776     -0.26957      8.20561         0.000025      0.000668      0.002241
     -1.84765     -0.32946     11.35939         0.001306     -0.000347     -0.000095
     -0.64802      5.03086      6.36351         0.001569     -0.001622     -0.000267
     -0.60098      1.97432      6.46600         0.003990     -0.002776      0.002337
     -0.55747      1.98217      3.34779         0.004467     -0.001147     -0.002245
      0.73294     -1.93823      8.23241         0.000303     -0.001266      0.000449
      0.76523     -1.94280     11.44934         0.001183     -0.001258     -0.000018
      0.92408     -4.98996      8.31675         0.001779     -0.000708      0.001311
      2.12842      0.27271      3.36275         0.001664      0.001302     -0.001844
      4.97348      1.88255      6.45348         0.001599     -0.000958      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27764643 eV

  ML energy  without entropy=     -320.27764643  ML energy(sigma->0) =     -320.27764643

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.18591193 E(eV): -.32027765E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1246  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90538   -14.78319   -12.18527     0.29865    -0.41398     0.29246
  in kB     -27.69018   -29.43819   -24.26488     0.59471    -0.82438     0.58238
  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.   -27.690     -29.438     -24.265       0.595      -0.824       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)
 -----------------------------------------------------------------------------------
      2.15318      0.27617      6.57238         0.002148     -0.000613      0.002055
     -4.29420      2.29674      9.12699         0.000683     -0.008697     -0.009602
      1.07562     -1.75184      4.83106        -0.024464      0.017521     -0.001461
      0.07538     -1.45926      5.17782        -0.005203      0.009122     -0.001611
      1.03450     -2.16025      3.81562        -0.006404      0.003816     -0.000215
      1.52704     -2.47800      5.51597        -0.009880      0.002802      0.000481
     -5.05108     -1.76038      9.70826        -0.001659      0.000136      0.000522
     -4.19065     -3.36836      7.79594         0.000148      0.000342      0.000968
     -3.33233     -0.84837      7.89629        -0.000285      0.000375      0.002584
     -1.68143      0.08751      9.79228         0.001070      0.002122      0.000625
     -1.71596      1.33449      2.42868         0.000242      0.000006      0.001279
     -1.66105      1.08944      7.34018        -0.000082     -0.001285     -0.001264
     -1.04677      1.89640      4.89208         0.007927     -0.005807     -0.000060
     -0.79394      3.52935      6.95480         0.000452     -0.001233     -0.001639
     -0.74262     -1.38106      7.76658        -0.000339     -0.000517      0.002669
     -0.51567     -1.06066     11.93826         0.000659     -0.000650     -0.000540
     -4.59600      1.48537      9.87837         0.007659     -0.002473      0.000113
      0.78313     -3.49122      7.71619        -0.001238     -0.000876      0.000185
      0.87484      5.52859      6.61325         0.001327     -0.001229     -0.002418
      0.79453      1.11475      3.11112         0.002613      0.001339     -0.008250
      0.85966     -1.86367      9.84260         0.002163     -0.001044      0.000120
      0.91043      1.47208      6.64063         0.002015      0.000006      0.007647
      1.54946     -4.91591      9.80794         0.001851      0.000294      0.000494
      1.91743     -1.09560      7.57082         0.000169     -0.002113     -0.001437
      1.94438     -0.54443      4.84830        -0.005479      0.003900     -0.000235
     -2.11590      1.01875     12.22443         0.000259     -0.001110      0.000979
     -5.83205     -1.32007      7.21969         0.000459     -0.000277      0.000078
     -1.68607      6.00545      7.15565         0.002221     -0.001859      0.002124
      3.40849      1.22086      3.51435         0.001607     -0.001252      0.002581
      3.73489      0.89547      6.56946         0.001922     -0.002095     -0.000810
      4.57393      3.38425      6.99621         0.000029     -0.000701      0.000127
     -4.59691     -1.82784      8.14858        -0.000485      0.000151      0.001849
     -1.84776     -0.26956      8.20563         0.000022      0.000670      0.002241
     -1.84764     -0.32946     11.35939         0.001305     -0.000344     -0.000095
     -0.64801      5.03085      6.36351         0.001568     -0.001621     -0.000267
     -0.60094      1.97429      6.46602         0.003989     -0.002777      0.002341
     -0.55742      1.98216      3.34776         0.004469     -0.001152     -0.002246
      0.73294     -1.93824      8.23242         0.000305     -0.001264      0.000448
      0.76524     -1.94281     11.44934         0.001185     -0.001257     -0.000020
      0.92410     -4.98997      8.31676         0.001782     -0.000706      0.001309
      2.12844      0.27272      3.36273         0.001667      0.001305     -0.001848
      4.97349      1.88254      6.45348         0.001601     -0.000957      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27770152 eV

  ML energy  without entropy=     -320.27770152  ML energy(sigma->0) =     -320.27770152

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.18754884 E(eV): -.32027770E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1247  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90445   -14.78242   -12.18407     0.29800    -0.41363     0.29188
  in kB     -27.68834   -29.43665   -24.26249     0.59342    -0.82368     0.58123
  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.   -27.688     -29.437     -24.262       0.593      -0.824       0.581
  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)
 -----------------------------------------------------------------------------------
      2.15320      0.27616      6.57240         0.002150     -0.000610      0.002055
     -4.29418      2.29655      9.12678         0.000676     -0.008722     -0.009606
      1.07509     -1.75146      4.83103        -0.024461      0.017534     -0.001459
      0.07493     -1.45847      5.17768        -0.005200      0.009127     -0.001610
      1.03395     -2.15992      3.81560        -0.006404      0.003818     -0.000214
      1.52618     -2.47776      5.51601        -0.009879      0.002807      0.000481
     -5.05111     -1.76038      9.70827        -0.001659      0.000139      0.000523
     -4.19065     -3.36835      7.79595         0.000146      0.000340      0.000970
     -3.33233     -0.84836      7.89633        -0.000285      0.000372      0.002583
     -1.68141      0.08755      9.79229         0.001065      0.002126      0.000625
     -1.71595      1.33449      2.42870         0.000242      0.000005      0.001279
     -1.66105      1.08942      7.34016        -0.000084     -0.001285     -0.001265
     -1.04665      1.89630      4.89208         0.007932     -0.005815     -0.000060
     -0.79394      3.52933      6.95477         0.000453     -0.001234     -0.001642
     -0.74263     -1.38107      7.76662        -0.000338     -0.000515      0.002673
     -0.51566     -1.06068     11.93825         0.000658     -0.000650     -0.000543
     -4.59588      1.48533      9.87837         0.007645     -0.002488      0.000122
      0.78311     -3.49123      7.71619        -0.001236     -0.000875      0.000185
      0.87486      5.52857      6.61321         0.001326     -0.001225     -0.002417
      0.79457      1.11477      3.11098         0.002614      0.001338     -0.008253
      0.85970     -1.86369      9.84260         0.002167     -0.001043      0.000119
      0.91046      1.47208      6.64076         0.002013      0.000004      0.007653
      1.54949     -4.91591      9.80795         0.001851      0.000293      0.000494
      1.91743     -1.09563      7.57079         0.000170     -0.002113     -0.001439
      1.94429     -0.54437      4.84830        -0.005477      0.003905     -0.000236
     -2.11590      1.01873     12.22445         0.000263     -0.001108      0.000979
     -5.83205     -1.32008      7.21969         0.000459     -0.000276      0.000079
     -1.68604      6.00542      7.15568         0.002219     -0.001862      0.002126
      3.40851      1.22084      3.51440         0.001609     -0.001251      0.002575
      3.73492      0.89543      6.56945         0.001923     -0.002093     -0.000809
      4.57393      3.38423      6.99622         0.000030     -0.000700      0.000126
     -4.59692     -1.82784      8.14860        -0.000486      0.000149      0.001850
     -1.84776     -0.26955      8.20565         0.000019      0.000671      0.002242
     -1.84763     -0.32946     11.35939         0.001304     -0.000341     -0.000095
     -0.64800      5.03083      6.36350         0.001567     -0.001620     -0.000268
     -0.60090      1.97427      6.46604         0.003988     -0.002777      0.002344
     -0.55738      1.98215      3.34774         0.004470     -0.001157     -0.002246
      0.73295     -1.93825      8.23242         0.000307     -0.001262      0.000448
      0.76525     -1.94282     11.44934         0.001186     -0.001255     -0.000021
      0.92411     -4.98997      8.31677         0.001785     -0.000704      0.001308
      2.12845      0.27273      3.36272         0.001670      0.001307     -0.001853
      4.97351      1.88253      6.45348         0.001603     -0.000956      0.000198
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27775662 eV

  ML energy  without entropy=     -320.27775662  ML energy(sigma->0) =     -320.27775662

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.18918578 E(eV): -.32027776E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1248  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90353   -14.78164   -12.18287     0.29735    -0.41328     0.29130
  in kB     -27.68649   -29.43511   -24.26009     0.59213    -0.82298     0.58007
  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.   -27.686     -29.435     -24.260       0.592      -0.823       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)
 -----------------------------------------------------------------------------------
      2.15322      0.27616      6.57242         0.002151     -0.000607      0.002056
     -4.29417      2.29636      9.12658         0.000668     -0.008746     -0.009609
      1.07456     -1.75108      4.83099        -0.024457      0.017548     -0.001457
      0.07447     -1.45768      5.17754        -0.005198      0.009131     -0.001610
      1.03339     -2.15959      3.81558        -0.006404      0.003821     -0.000214
      1.52533     -2.47752      5.51605        -0.009879      0.002811      0.000481
     -5.05114     -1.76038      9.70828        -0.001659      0.000142      0.000523
     -4.19064     -3.36835      7.79597         0.000143      0.000338      0.000972
     -3.33234     -0.84836      7.89637        -0.000285      0.000369      0.002582
     -1.68139      0.08758      9.79230         0.001061      0.002129      0.000625
     -1.71595      1.33449      2.42872         0.000242      0.000004      0.001280
     -1.66105      1.08940      7.34014        -0.000086     -0.001285     -0.001266
     -1.04652      1.89621      4.89208         0.007936     -0.005822     -0.000059
     -0.79393      3.52931      6.95475         0.000453     -0.001234     -0.001645
     -0.74264     -1.38108      7.76667        -0.000337     -0.000513      0.002676
     -0.51565     -1.06069     11.93824         0.000657     -0.000651     -0.000546
     -4.59575      1.48529      9.87837         0.007632     -0.002502      0.000130
      0.78309     -3.49125      7.71620        -0.001234     -0.000873      0.000185
      0.87489      5.52855      6.61318         0.001324     -0.001222     -0.002415
      0.79461      1.11479      3.11085         0.002615      0.001338     -0.008257
      0.85973     -1.86370      9.84260         0.002171     -0.001042      0.000118
      0.91049      1.47208      6.64088         0.002012      0.000003      0.007658
      1.54952     -4.91591      9.80796         0.001851      0.000292      0.000494
      1.91743     -1.09567      7.57077         0.000171     -0.002113     -0.001441
      1.94420     -0.54430      4.84829        -0.005477      0.003910     -0.000236
     -2.11589      1.01871     12.22446         0.000266     -0.001106      0.000980
     -5.83204     -1.32008      7.21969         0.000459     -0.000275      0.000079
     -1.68600      6.00539      7.15572         0.002217     -0.001866      0.002128
      3.40854      1.22082      3.51444         0.001611     -0.001249      0.002569
      3.73495      0.89540      6.56944         0.001923     -0.002091     -0.000808
      4.57393      3.38422      6.99622         0.000032     -0.000699      0.000125
     -4.59692     -1.82784      8.14862        -0.000488      0.000147      0.001850
     -1.84776     -0.26955      8.20567         0.000017      0.000673      0.002243
     -1.84761     -0.32947     11.35939         0.001303     -0.000339     -0.000096
     -0.64798      5.03082      6.36350         0.001567     -0.001619     -0.000268
     -0.60087      1.97424      6.46606         0.003988     -0.002778      0.002348
     -0.55734      1.98214      3.34772         0.004472     -0.001162     -0.002246
      0.73295     -1.93827      8.23243         0.000309     -0.001260      0.000447
      0.76526     -1.94284     11.44934         0.001188     -0.001254     -0.000023
      0.92413     -4.98998      8.31679         0.001788     -0.000702      0.001307
      2.12847      0.27274      3.36270         0.001672      0.001309     -0.001857
      4.97352      1.88252      6.45348         0.001604     -0.000955      0.000198
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27781175 eV

  ML energy  without entropy=     -320.27781175  ML energy(sigma->0) =     -320.27781175

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.19082274 E(eV): -.32027781E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1249  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90260   -14.78086   -12.18166     0.29671    -0.41294     0.29072
  in kB     -27.68464   -29.43356   -24.25769     0.59085    -0.82229     0.57892
  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.   -27.684     -29.433     -24.258       0.591      -0.822       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)
 -----------------------------------------------------------------------------------
      2.15324      0.27615      6.57244         0.002152     -0.000604      0.002057
     -4.29415      2.29618      9.12637         0.000661     -0.008771     -0.009613
      1.07403     -1.75071      4.83096        -0.024454      0.017561     -0.001455
      0.07402     -1.45689      5.17740        -0.005195      0.009136     -0.001610
      1.03284     -2.15926      3.81556        -0.006404      0.003824     -0.000213
      1.52447     -2.47728      5.51610        -0.009878      0.002816      0.000480
     -5.05116     -1.76038      9.70829        -0.001659      0.000144      0.000523
     -4.19064     -3.36834      7.79598         0.000140      0.000337      0.000975
     -3.33234     -0.84835      7.89641        -0.000284      0.000366      0.002581
     -1.68137      0.08762      9.79231         0.001056      0.002133      0.000625
     -1.71595      1.33449      2.42874         0.000242      0.000002      0.001280
     -1.66105      1.08938      7.34012        -0.000089     -0.001285     -0.001267
     -1.04639      1.89612      4.89208         0.007941     -0.005830     -0.000058
     -0.79392      3.52929      6.95472         0.000454     -0.001234     -0.001648
     -0.74264     -1.38108      7.76671        -0.000336     -0.000511      0.002679
     -0.51564     -1.06070     11.93824         0.000657     -0.000651     -0.000549
     -4.59563      1.48525      9.87837         0.007619     -0.002516      0.000138
      0.78307     -3.49126      7.71620        -0.001233     -0.000872      0.000184
      0.87491      5.52853      6.61314         0.001322     -0.001219     -0.002414
      0.79466      1.11482      3.11072         0.002617      0.001338     -0.008261
      0.85977     -1.86372      9.84260         0.002175     -0.001041      0.000118
      0.91053      1.47208      6.64101         0.002010      0.000001      0.007664
      1.54955     -4.91590      9.80797         0.001851      0.000291      0.000494
      1.91744     -1.09570      7.57075         0.000171     -0.002112     -0.001442
      1.94411     -0.54424      4.84829        -0.005476      0.003915     -0.000237
     -2.11589      1.01869     12.22448         0.000270     -0.001105      0.000980
     -5.83203     -1.32009      7.21969         0.000458     -0.000275      0.000080
     -1.68596      6.00536      7.15575         0.002215     -0.001869      0.002130
      3.40856      1.22080      3.51448         0.001612     -0.001248      0.002563
      3.73498      0.89536      6.56942         0.001923     -0.002089     -0.000807
      4.57393      3.38421      6.99622         0.000033     -0.000698      0.000124
     -4.59693     -1.82784      8.14863        -0.000489      0.000145      0.001851
     -1.84776     -0.26954      8.20569         0.000014      0.000674      0.002244
     -1.84760     -0.32947     11.35939         0.001302     -0.000336     -0.000096
     -0.64797      5.03080      6.36350         0.001566     -0.001617     -0.000268
     -0.60083      1.97422      6.46608         0.003987     -0.002779      0.002352
     -0.55730      1.98213      3.34770         0.004473     -0.001167     -0.002247
      0.73295     -1.93828      8.23243         0.000311     -0.001258      0.000446
      0.76527     -1.94285     11.44934         0.001189     -0.001252     -0.000025
      0.92415     -4.98999      8.31680         0.001791     -0.000700      0.001305
      2.12849      0.27276      3.36268         0.001675      0.001311     -0.001862
      4.97354      1.88251      6.45349         0.001606     -0.000954      0.000198
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27786689 eV

  ML energy  without entropy=     -320.27786689  ML energy(sigma->0) =     -320.27786689

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.19245973 E(eV): -.32027787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1250  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90166   -14.78008   -12.18046     0.29607    -0.41259     0.29014
  in kB     -27.68278   -29.43201   -24.25529     0.58957    -0.82159     0.57777
  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.   -27.683     -29.432     -24.255       0.589      -0.822       0.578
  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)
 -----------------------------------------------------------------------------------
      2.15326      0.27615      6.57246         0.002154     -0.000600      0.002058
     -4.29414      2.29599      9.12616         0.000653     -0.008796     -0.009616
      1.07350     -1.75033      4.83093        -0.024451      0.017574     -0.001453
      0.07357     -1.45611      5.17726        -0.005192      0.009140     -0.001609
      1.03228     -2.15893      3.81554        -0.006404      0.003826     -0.000213
      1.52362     -2.47703      5.51614        -0.009877      0.002820      0.000480
     -5.05119     -1.76038      9.70830        -0.001659      0.000147      0.000523
     -4.19064     -3.36834      7.79600         0.000138      0.000335      0.000977
     -3.33235     -0.84834      7.89645        -0.000284      0.000363      0.002580
     -1.68136      0.08765      9.79232         0.001052      0.002136      0.000625
     -1.71594      1.33449      2.42876         0.000242      0.000001      0.001280
     -1.66106      1.08936      7.34010        -0.000091     -0.001286     -0.001267
     -1.04626      1.89602      4.89208         0.007945     -0.005837     -0.000058
     -0.79391      3.52927      6.95470         0.000455     -0.001234     -0.001651
     -0.74265     -1.38109      7.76675        -0.000335     -0.000509      0.002682
     -0.51563     -1.06071     11.93823         0.000656     -0.000652     -0.000552
     -4.59550      1.48521      9.87837         0.007606     -0.002531      0.000146
      0.78305     -3.49128      7.71620        -0.001231     -0.000871      0.000184
      0.87493      5.52851      6.61310         0.001321     -0.001216     -0.002412
      0.79470      1.11484      3.11058         0.002618      0.001338     -0.008265
      0.85980     -1.86374      9.84260         0.002179     -0.001040      0.000117
      0.91056      1.47208      6.64113         0.002008     -0.000000      0.007669
      1.54958     -4.91590      9.80798         0.001851      0.000291      0.000494
      1.91744     -1.09574      7.57072         0.000172     -0.002112     -0.001444
      1.94402     -0.54418      4.84828        -0.005475      0.003920     -0.000237
     -2.11588      1.01868     12.22449         0.000274     -0.001103      0.000981
     -5.83202     -1.32009      7.21969         0.000458     -0.000274      0.000081
     -1.68593      6.00533      7.15579         0.002213     -0.001872      0.002132
      3.40859      1.22078      3.51452         0.001614     -0.001247      0.002557
      3.73501      0.89533      6.56941         0.001924     -0.002087     -0.000807
      4.57394      3.38420      6.99622         0.000034     -0.000697      0.000123
     -4.59693     -1.82784      8.14865        -0.000490      0.000143      0.001852
     -1.84776     -0.26954      8.20571         0.000012      0.000675      0.002245
     -1.84759     -0.32947     11.35939         0.001301     -0.000333     -0.000096
     -0.64795      5.03079      6.36350         0.001565     -0.001616     -0.000269
     -0.60079      1.97419      6.46611         0.003987     -0.002780      0.002355
     -0.55726      1.98212      3.34768         0.004475     -0.001172     -0.002247
      0.73296     -1.93829      8.23243         0.000313     -0.001256      0.000445
      0.76528     -1.94286     11.44934         0.001191     -0.001251     -0.000027
      0.92416     -4.98999      8.31681         0.001795     -0.000698      0.001304
      2.12850      0.27277      3.36267         0.001678      0.001313     -0.001867
      4.97355      1.88250      6.45349         0.001608     -0.000953      0.000199
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27792205 eV

  ML energy  without entropy=     -320.27792205  ML energy(sigma->0) =     -320.27792205

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.19409675 E(eV): -.32027792E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1251  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.90073   -14.77930   -12.17924     0.29542    -0.41223     0.28956
  in kB     -27.68092   -29.43045   -24.25288     0.58828    -0.82089     0.57660
  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.   -27.681     -29.430     -24.253       0.588      -0.821       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)
 -----------------------------------------------------------------------------------
      2.15328      0.27614      6.57248         0.002155     -0.000597      0.002059
     -4.29412      2.29580      9.12595         0.000645     -0.008821     -0.009620
      1.07297     -1.74995      4.83090        -0.024448      0.017587     -0.001452
      0.07312     -1.45532      5.17712        -0.005189      0.009144     -0.001608
      1.03173     -2.15860      3.81552        -0.006404      0.003829     -0.000212
      1.52276     -2.47679      5.51618        -0.009877      0.002826      0.000482
     -5.05122     -1.76037      9.70831        -0.001658      0.000150      0.000523
     -4.19064     -3.36833      7.79602         0.000135      0.000333      0.000979
     -3.33235     -0.84834      7.89650        -0.000283      0.000360      0.002579
     -1.68134      0.08768      9.79233         0.001047      0.002140      0.000625
     -1.71594      1.33449      2.42878         0.000242     -0.000001      0.001281
     -1.66106      1.08934      7.34008        -0.000093     -0.001286     -0.001268
     -1.04613      1.89593      4.89208         0.007950     -0.005845     -0.000057
     -0.79391      3.52925      6.95467         0.000455     -0.001234     -0.001653
     -0.74265     -1.38110      7.76680        -0.000334     -0.000507      0.002685
     -0.51561     -1.06072     11.93822         0.000655     -0.000653     -0.000555
     -4.59538      1.48517      9.87838         0.007592     -0.002546      0.000155
      0.78303     -3.49129      7.71621        -0.001229     -0.000870      0.000183
      0.87495      5.52849      6.61306         0.001319     -0.001212     -0.002411
      0.79474      1.11486      3.11045         0.002619      0.001337     -0.008269
      0.85984     -1.86375      9.84261         0.002183     -0.001039      0.000117
      0.91059      1.47208      6.64125         0.002006     -0.000002      0.007675
      1.54961     -4.91589      9.80798         0.001852      0.000290      0.000494
      1.91744     -1.09577      7.57070         0.000173     -0.002112     -0.001446
      1.94393     -0.54412      4.84828        -0.005475      0.003925     -0.000238
     -2.11588      1.01866     12.22451         0.000277     -0.001101      0.000981
     -5.83202     -1.32010      7.21969         0.000458     -0.000273      0.000082
     -1.68589      6.00530      7.15582         0.002211     -0.001876      0.002135
      3.40862      1.22076      3.51456         0.001615     -0.001246      0.002551
      3.73504      0.89530      6.56940         0.001924     -0.002086     -0.000806
      4.57394      3.38419      6.99622         0.000036     -0.000697      0.000123
     -4.59693     -1.82784      8.14867        -0.000491      0.000141      0.001852
     -1.84776     -0.26953      8.20573         0.000009      0.000677      0.002246
     -1.84758     -0.32948     11.35939         0.001300     -0.000330     -0.000097
     -0.64794      5.03077      6.36349         0.001565     -0.001614     -0.000269
     -0.60076      1.97417      6.46613         0.003987     -0.002782      0.002356
     -0.55722      1.98211      3.34766         0.004476     -0.001177     -0.002247
      0.73296     -1.93830      8.23244         0.000315     -0.001254      0.000444
      0.76529     -1.94287     11.44934         0.001192     -0.001249     -0.000028
      0.92418     -4.99000      8.31682         0.001798     -0.000696      0.001302
      2.12852      0.27278      3.36265         0.001680      0.001316     -0.001871
      4.97357      1.88250      6.45349         0.001610     -0.000952      0.000199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27797723 eV

  ML energy  without entropy=     -320.27797723  ML energy(sigma->0) =     -320.27797723

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.19573380 E(eV): -.32027798E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1252  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89979   -14.77851   -12.17802     0.29478    -0.41188     0.28897
  in kB     -27.67906   -29.42888   -24.25045     0.58700    -0.82018     0.57544
  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.   -27.679     -29.429     -24.250       0.587      -0.820       0.575
  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)
 -----------------------------------------------------------------------------------
      2.15330      0.27614      6.57250         0.002156     -0.000594      0.002060
     -4.29411      2.29562      9.12575         0.000637     -0.008845     -0.009623
      1.07244     -1.74957      4.83087        -0.024445      0.017600     -0.001451
      0.07267     -1.45453      5.17698        -0.005185      0.009148     -0.001607
      1.03118     -2.15827      3.81551        -0.006404      0.003832     -0.000212
      1.52191     -2.47655      5.51622        -0.009878      0.002833      0.000485
     -5.05125     -1.76037      9.70832        -0.001658      0.000153      0.000524
     -4.19063     -3.36833      7.79603         0.000132      0.000331      0.000981
     -3.33236     -0.84833      7.89654        -0.000283      0.000357      0.002578
     -1.68132      0.08772      9.79234         0.001043      0.002143      0.000625
     -1.71593      1.33449      2.42880         0.000242     -0.000002      0.001281
     -1.66106      1.08931      7.34006        -0.000096     -0.001286     -0.001269
     -1.04600      1.89583      4.89208         0.007955     -0.005852     -0.000056
     -0.79390      3.52923      6.95464         0.000456     -0.001234     -0.001656
     -0.74266     -1.38111      7.76684        -0.000333     -0.000505      0.002688
     -0.51560     -1.06073     11.93821         0.000654     -0.000653     -0.000558
     -4.59525      1.48513      9.87838         0.007579     -0.002561      0.000163
      0.78301     -3.49130      7.71621        -0.001227     -0.000869      0.000183
      0.87497      5.52847      6.61302         0.001318     -0.001209     -0.002410
      0.79478      1.11488      3.11031         0.002620      0.001337     -0.008273
      0.85987     -1.86377      9.84261         0.002186     -0.001037      0.000116
      0.91062      1.47208      6.64138         0.002005     -0.000003      0.007681
      1.54964     -4.91589      9.80799         0.001852      0.000289      0.000493
      1.91745     -1.09580      7.57068         0.000173     -0.002111     -0.001448
      1.94384     -0.54405      4.84828        -0.005474      0.003930     -0.000238
     -2.11588      1.01864     12.22453         0.000281     -0.001099      0.000982
     -5.83201     -1.32010      7.21970         0.000458     -0.000272      0.000082
     -1.68586      6.00527      7.15585         0.002209     -0.001879      0.002137
      3.40864      1.22074      3.51461         0.001617     -0.001244      0.002545
      3.73508      0.89526      6.56938         0.001924     -0.002084     -0.000805
      4.57394      3.38418      6.99623         0.000037     -0.000696      0.000122
     -4.59694     -1.82783      8.14868        -0.000492      0.000139      0.001853
     -1.84776     -0.26952      8.20576         0.000007      0.000678      0.002247
     -1.84757     -0.32948     11.35939         0.001299     -0.000327     -0.000097
     -0.64792      5.03076      6.36349         0.001564     -0.001613     -0.000269
     -0.60072      1.97414      6.46615         0.003988     -0.002785      0.002356
     -0.55718      1.98210      3.34764         0.004478     -0.001181     -0.002247
      0.73296     -1.93831      8.23244         0.000317     -0.001252      0.000443
      0.76530     -1.94288     11.44934         0.001194     -0.001248     -0.000030
      0.92420     -4.99001      8.31683         0.001801     -0.000694      0.001301
      2.12853      0.27279      3.36263         0.001683      0.001318     -0.001875
      4.97358      1.88249      6.45349         0.001612     -0.000951      0.000200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27803243 eV

  ML energy  without entropy=     -320.27803243  ML energy(sigma->0) =     -320.27803243

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.19737087 E(eV): -.32027803E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1253  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89888   -14.77773   -12.17680     0.29413    -0.41151     0.28839
  in kB     -27.67724   -29.42731   -24.24801     0.58570    -0.81946     0.57428
  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.   -27.677     -29.427     -24.248       0.586      -0.819       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)
 -----------------------------------------------------------------------------------
      2.15332      0.27613      6.57252         0.002158     -0.000591      0.002061
     -4.29409      2.29543      9.12554         0.000629     -0.008870     -0.009627
      1.07191     -1.74919      4.83084        -0.024442      0.017612     -0.001450
      0.07222     -1.45374      5.17684        -0.005182      0.009152     -0.001607
      1.03062     -2.15794      3.81549        -0.006408      0.003834     -0.000211
      1.52105     -2.47631      5.51626        -0.009880      0.002840      0.000489
     -5.05127     -1.76037      9.70832        -0.001658      0.000156      0.000524
     -4.19063     -3.36832      7.79605         0.000130      0.000329      0.000983
     -3.33236     -0.84833      7.89658        -0.000283      0.000354      0.002577
     -1.68130      0.08775      9.79235         0.001039      0.002147      0.000626
     -1.71593      1.33449      2.42882         0.000242     -0.000004      0.001281
     -1.66106      1.08929      7.34004        -0.000098     -0.001286     -0.001270
     -1.04587      1.89574      4.89208         0.007959     -0.005860     -0.000056
     -0.79389      3.52921      6.95462         0.000456     -0.001234     -0.001659
     -0.74266     -1.38112      7.76688        -0.000332     -0.000503      0.002691
     -0.51559     -1.06074     11.93820         0.000654     -0.000654     -0.000561
     -4.59513      1.48509      9.87838         0.007566     -0.002576      0.000171
      0.78299     -3.49132      7.71621        -0.001226     -0.000867      0.000183
      0.87499      5.52845      6.61298         0.001316     -0.001206     -0.002408
      0.79482      1.11490      3.11018         0.002622      0.001337     -0.008277
      0.85991     -1.86379      9.84261         0.002190     -0.001036      0.000115
      0.91066      1.47208      6.64150         0.002003     -0.000005      0.007686
      1.54967     -4.91588      9.80800         0.001855      0.000289      0.000493
      1.91745     -1.09584      7.57065         0.000174     -0.002111     -0.001450
      1.94375     -0.54399      4.84827        -0.005474      0.003935     -0.000239
     -2.11587      1.01862     12.22454         0.000284     -0.001097      0.000982
     -5.83200     -1.32010      7.21970         0.000458     -0.000271      0.000083
     -1.68582      6.00524      7.15589         0.002207     -0.001882      0.002139
      3.40867      1.22072      3.51465         0.001618     -0.001243      0.002539
      3.73511      0.89523      6.56937         0.001924     -0.002082     -0.000804
      4.57394      3.38417      6.99623         0.000038     -0.000695      0.000121
     -4.59694     -1.82783      8.14870        -0.000494      0.000137      0.001854
     -1.84776     -0.26952      8.20578         0.000004      0.000679      0.002248
     -1.84755     -0.32948     11.35939         0.001298     -0.000324     -0.000098
     -0.64791      5.03074      6.36349         0.001563     -0.001611     -0.000269
     -0.60068      1.97412      6.46617         0.003990     -0.002788      0.002355
     -0.55714      1.98209      3.34762         0.004479     -0.001186     -0.002247
      0.73296     -1.93832      8.23245         0.000320     -0.001250      0.000442
      0.76531     -1.94289     11.44934         0.001195     -0.001246     -0.000032
      0.92421     -4.99001      8.31685         0.001804     -0.000692      0.001300
      2.12855      0.27280      3.36261         0.001685      0.001320     -0.001880
      4.97360      1.88248      6.45349         0.001613     -0.000950      0.000200
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27808765 eV

  ML energy  without entropy=     -320.27808765  ML energy(sigma->0) =     -320.27808765

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.19900798 E(eV): -.32027809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1254  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89794   -14.77693   -12.17557     0.29349    -0.41115     0.28780
  in kB     -27.67537   -29.42573   -24.24555     0.58443    -0.81874     0.57310
  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.   -27.675     -29.426     -24.246       0.584      -0.819       0.573
  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)
 -----------------------------------------------------------------------------------
      2.15335      0.27612      6.57254         0.002159     -0.000587      0.002062
     -4.29408      2.29524      9.12533         0.000621     -0.008895     -0.009630
      1.07138     -1.74881      4.83080        -0.024439      0.017625     -0.001448
      0.07177     -1.45295      5.17670        -0.005179      0.009157     -0.001606
      1.03007     -2.15761      3.81547        -0.006407      0.003836     -0.000211
      1.52020     -2.47607      5.51630        -0.009882      0.002848      0.000494
     -5.05130     -1.76037      9.70833        -0.001658      0.000159      0.000524
     -4.19063     -3.36832      7.79606         0.000127      0.000327      0.000985
     -3.33237     -0.84832      7.89662        -0.000282      0.000351      0.002576
     -1.68129      0.08779      9.79236         0.001034      0.002150      0.000626
     -1.71593      1.33449      2.42884         0.000242     -0.000005      0.001282
     -1.66106      1.08927      7.34002        -0.000100     -0.001286     -0.001271
     -1.04575      1.89565      4.89208         0.007964     -0.005867     -0.000056
     -0.79389      3.52919      6.95459         0.000457     -0.001234     -0.001662
     -0.74267     -1.38113      7.76693        -0.000331     -0.000501      0.002694
     -0.51558     -1.06075     11.93819         0.000653     -0.000654     -0.000564
     -4.59501      1.48505      9.87838         0.007553     -0.002592      0.000179
      0.78297     -3.49133      7.71622        -0.001224     -0.000866      0.000182
      0.87502      5.52843      6.61294         0.001315     -0.001202     -0.002407
      0.79487      1.11492      3.11005         0.002623      0.001337     -0.008281
      0.85994     -1.86380      9.84261         0.002194     -0.001035      0.000115
      0.91069      1.47208      6.64163         0.002002     -0.000006      0.007692
      1.54970     -4.91588      9.80801         0.001855      0.000289      0.000493
      1.91745     -1.09587      7.57063         0.000175     -0.002111     -0.001452
      1.94366     -0.54393      4.84827        -0.005474      0.003940     -0.000240
     -2.11587      1.01860     12.22456         0.000288     -0.001096      0.000983
     -5.83199     -1.32011      7.21970         0.000458     -0.000270      0.000084
     -1.68578      6.00521      7.15592         0.002205     -0.001886      0.002141
      3.40869      1.22070      3.51469         0.001620     -0.001242      0.002533
      3.73514      0.89519      6.56936         0.001924     -0.002080     -0.000803
      4.57394      3.38416      6.99623         0.000040     -0.000694      0.000120
     -4.59695     -1.82783      8.14872        -0.000495      0.000136      0.001854
     -1.84776     -0.26951      8.20580         0.000002      0.000680      0.002249
     -1.84754     -0.32949     11.35939         0.001297     -0.000321     -0.000098
     -0.64789      5.03073      6.36349         0.001563     -0.001610     -0.000270
     -0.60064      1.97409      6.46619         0.003992     -0.002792      0.002352
     -0.55709      1.98208      3.34760         0.004481     -0.001191     -0.002247
      0.73297     -1.93834      8.23245         0.000322     -0.001248      0.000442
      0.76532     -1.94291     11.44934         0.001196     -0.001245     -0.000034
      0.92423     -4.99002      8.31686         0.001807     -0.000690      0.001298
      2.12856      0.27282      3.36260         0.001687      0.001322     -0.001884
      4.97361      1.88247      6.45350         0.001615     -0.000949      0.000200
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27814289 eV

  ML energy  without entropy=     -320.27814289  ML energy(sigma->0) =     -320.27814289

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.20064513 E(eV): -.32027814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1255  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89700   -14.77614   -12.17433     0.29284    -0.41078     0.28720
  in kB     -27.67349   -29.42414   -24.24308     0.58315    -0.81800     0.57192
  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.   -27.673     -29.424     -24.243       0.583      -0.818       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)
 -----------------------------------------------------------------------------------
      2.15337      0.27612      6.57256         0.002160     -0.000584      0.002063
     -4.29406      2.29505      9.12512         0.000613     -0.008920     -0.009634
      1.07086     -1.74844      4.83077        -0.024437      0.017638     -0.001445
      0.07132     -1.45216      5.17656        -0.005177      0.009161     -0.001605
      1.02951     -2.15728      3.81545        -0.006406      0.003839     -0.000210
      1.51935     -2.47582      5.51634        -0.009884      0.002856      0.000500
     -5.05133     -1.76037      9.70834        -0.001658      0.000162      0.000524
     -4.19063     -3.36831      7.79608         0.000124      0.000325      0.000987
     -3.33237     -0.84831      7.89666        -0.000282      0.000348      0.002575
     -1.68127      0.08782      9.79237         0.001030      0.002153      0.000626
     -1.71592      1.33449      2.42886         0.000242     -0.000006      0.001282
     -1.66106      1.08925      7.34000        -0.000102     -0.001286     -0.001272
     -1.04562      1.89555      4.89208         0.007968     -0.005875     -0.000055
     -0.79388      3.52917      6.95456         0.000458     -0.001235     -0.001664
     -0.74267     -1.38113      7.76697        -0.000330     -0.000499      0.002697
     -0.51557     -1.06076     11.93818         0.000652     -0.000655     -0.000567
     -4.59488      1.48501      9.87838         0.007541     -0.002607      0.000187
      0.78295     -3.49135      7.71622        -0.001222     -0.000865      0.000182
      0.87504      5.52841      6.61290         0.001313     -0.001199     -0.002405
      0.79491      1.11495      3.10991         0.002624      0.001337     -0.008285
      0.85998     -1.86382      9.84261         0.002198     -0.001034      0.000114
      0.91072      1.47208      6.64175         0.002001     -0.000008      0.007698
      1.54973     -4.91587      9.80802         0.001855      0.000288      0.000493
      1.91745     -1.09591      7.57061         0.000176     -0.002110     -0.001454
      1.94358     -0.54386      4.84827        -0.005474      0.003945     -0.000241
     -2.11586      1.01859     12.22457         0.000292     -0.001094      0.000983
     -5.83199     -1.32011      7.21970         0.000458     -0.000270      0.000085
     -1.68575      6.00518      7.15596         0.002203     -0.001889      0.002143
      3.40872      1.22068      3.51473         0.001622     -0.001241      0.002527
      3.73517      0.89516      6.56934         0.001924     -0.002078     -0.000802
      4.57394      3.38414      6.99623         0.000041     -0.000693      0.000119
     -4.59695     -1.82783      8.14873        -0.000496      0.000134      0.001855
     -1.84776     -0.26950      8.20582        -0.000000      0.000682      0.002250
     -1.84753     -0.32949     11.35939         0.001296     -0.000319     -0.000098
     -0.64788      5.03071      6.36348         0.001562     -0.001608     -0.000270
     -0.60061      1.97406      6.46621         0.003994     -0.002797      0.002349
     -0.55705      1.98207      3.34758         0.004483     -0.001195     -0.002247
      0.73297     -1.93835      8.23245         0.000324     -0.001246      0.000441
      0.76534     -1.94292     11.44934         0.001198     -0.001243     -0.000035
      0.92425     -4.99003      8.31687         0.001810     -0.000688      0.001297
      2.12858      0.27283      3.36258         0.001690      0.001324     -0.001888
      4.97363      1.88246      6.45350         0.001617     -0.000948      0.000200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27819816 eV

  ML energy  without entropy=     -320.27819816  ML energy(sigma->0) =     -320.27819816

      MLFF:  cpu time      0.0102: real time      0.0130
     LOOP+:  cpu time      0.0102: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.20228233 E(eV): -.32027820E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1256  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89606   -14.77533   -12.17308     0.29220    -0.41041     0.28661
  in kB     -27.67161   -29.42254   -24.24061     0.58186    -0.81727     0.57073
  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.   -27.671     -29.422     -24.241       0.582      -0.817       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)
 -----------------------------------------------------------------------------------
      2.15339      0.27611      6.57258         0.002161     -0.000581      0.002064
     -4.29405      2.29486      9.12492         0.000604     -0.008945     -0.009637
      1.07033     -1.74806      4.83074        -0.024435      0.017651     -0.001442
      0.07087     -1.45137      5.17642        -0.005174      0.009166     -0.001605
      1.02896     -2.15695      3.81543        -0.006405      0.003841     -0.000209
      1.51849     -2.47558      5.51639        -0.009886      0.002865      0.000506
     -5.05135     -1.76036      9.70835        -0.001658      0.000165      0.000524
     -4.19063     -3.36830      7.79609         0.000122      0.000323      0.000990
     -3.33237     -0.84831      7.89670        -0.000281      0.000345      0.002574
     -1.68125      0.08786      9.79238         0.001025      0.002157      0.000626
     -1.71592      1.33449      2.42888         0.000242     -0.000008      0.001282
     -1.66106      1.08923      7.33998        -0.000104     -0.001286     -0.001273
     -1.04549      1.89546      4.89207         0.007973     -0.005882     -0.000056
     -0.79387      3.52915      6.95454         0.000458     -0.001236     -0.001668
     -0.74268     -1.38114      7.76701        -0.000329     -0.000497      0.002700
     -0.51556     -1.06077     11.93817         0.000652     -0.000655     -0.000569
     -4.59476      1.48497      9.87839         0.007528     -0.002623      0.000195
      0.78293     -3.49136      7.71622        -0.001221     -0.000863      0.000181
      0.87506      5.52839      6.61286         0.001312     -0.001196     -0.002404
      0.79495      1.11497      3.10978         0.002626      0.001337     -0.008289
      0.86002     -1.86384      9.84262         0.002202     -0.001033      0.000113
      0.91076      1.47208      6.64187         0.002000     -0.000010      0.007703
      1.54976     -4.91587      9.80802         0.001855      0.000287      0.000493
      1.91746     -1.09594      7.57058         0.000176     -0.002110     -0.001456
      1.94349     -0.54380      4.84826        -0.005474      0.003950     -0.000242
     -2.11586      1.01857     12.22459         0.000295     -0.001092      0.000983
     -5.83198     -1.32012      7.21970         0.000458     -0.000269      0.000086
     -1.68571      6.00515      7.15599         0.002201     -0.001892      0.002146
      3.40875      1.22066      3.51477         0.001623     -0.001240      0.002522
      3.73520      0.89513      6.56933         0.001924     -0.002076     -0.000801
      4.57394      3.38413      6.99624         0.000043     -0.000692      0.000118
     -4.59696     -1.82783      8.14875        -0.000497      0.000132      0.001856
     -1.84776     -0.26950      8.20584        -0.000002      0.000683      0.002251
     -1.84752     -0.32949     11.35938         0.001295     -0.000316     -0.000098
     -0.64786      5.03070      6.36348         0.001562     -0.001607     -0.000270
     -0.60057      1.97404      6.46624         0.003997     -0.002802      0.002345
     -0.55701      1.98206      3.34756         0.004484     -0.001200     -0.002247
      0.73297     -1.93836      8.23246         0.000326     -0.001244      0.000440
      0.76535     -1.94293     11.44934         0.001199     -0.001242     -0.000037
      0.92426     -4.99003      8.31688         0.001813     -0.000687      0.001296
      2.12859      0.27284      3.36256         0.001692      0.001326     -0.001892
      4.97364      1.88245      6.45350         0.001619     -0.000947      0.000201
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27825344 eV

  ML energy  without entropy=     -320.27825344  ML energy(sigma->0) =     -320.27825344

      MLFF:  cpu time      0.0102: real time      0.0133
     LOOP+:  cpu time      0.0102: real time      0.0133

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.20391956 E(eV): -.32027825E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1257  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89511   -14.77453   -12.17183     0.29156    -0.41004     0.28601
  in kB     -27.66973   -29.42094   -24.23811     0.58058    -0.81652     0.56954
  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.   -27.670     -29.421     -24.238       0.580      -0.817       0.570
  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)
 -----------------------------------------------------------------------------------
      2.15341      0.27611      6.57260         0.002162     -0.000577      0.002064
     -4.29404      2.29467      9.12471         0.000596     -0.008970     -0.009640
      1.06980     -1.74768      4.83071        -0.024434      0.017665     -0.001437
      0.07042     -1.45058      5.17628        -0.005172      0.009172     -0.001605
      1.02841     -2.15662      3.81541        -0.006403      0.003842     -0.000207
      1.51764     -2.47533      5.51643        -0.009889      0.002874      0.000513
     -5.05138     -1.76036      9.70836        -0.001658      0.000168      0.000524
     -4.19062     -3.36830      7.79611         0.000119      0.000322      0.000992
     -3.33238     -0.84830      7.89675        -0.000281      0.000342      0.002572
     -1.68124      0.08789      9.79239         0.001021      0.002160      0.000626
     -1.71592      1.33449      2.42890         0.000242     -0.000009      0.001283
     -1.66106      1.08921      7.33996        -0.000105     -0.001286     -0.001274
     -1.04536      1.89536      4.89207         0.007977     -0.005890     -0.000056
     -0.79386      3.52913      6.95451         0.000459     -0.001237     -0.001671
     -0.74268     -1.38115      7.76706        -0.000328     -0.000496      0.002703
     -0.51555     -1.06078     11.93817         0.000651     -0.000656     -0.000572
     -4.59464      1.48493      9.87839         0.007515     -0.002639      0.000203
      0.78291     -3.49137      7.71622        -0.001219     -0.000862      0.000181
      0.87508      5.52837      6.61282         0.001310     -0.001192     -0.002402
      0.79499      1.11499      3.10964         0.002627      0.001337     -0.008293
      0.86005     -1.86386      9.84262         0.002206     -0.001032      0.000113
      0.91079      1.47208      6.64200         0.002000     -0.000011      0.007709
      1.54979     -4.91586      9.80803         0.001855      0.000286      0.000493
      1.91746     -1.09598      7.57056         0.000177     -0.002110     -0.001458
      1.94340     -0.54374      4.84826        -0.005474      0.003956     -0.000244
     -2.11585      1.01855     12.22460         0.000299     -0.001090      0.000984
     -5.83197     -1.32012      7.21970         0.000458     -0.000268      0.000086
     -1.68568      6.00512      7.15603         0.002199     -0.001895      0.002148
      3.40877      1.22064      3.51481         0.001625     -0.001238      0.002516
      3.73523      0.89509      6.56932         0.001924     -0.002073     -0.000800
      4.57394      3.38412      6.99624         0.000044     -0.000691      0.000118
     -4.59696     -1.82783      8.14877        -0.000498      0.000131      0.001856
     -1.84776     -0.26949      8.20586        -0.000005      0.000685      0.002252
     -1.84751     -0.32950     11.35938         0.001294     -0.000313     -0.000099
     -0.64785      5.03068      6.36348         0.001561     -0.001606     -0.000270
     -0.60053      1.97401      6.46626         0.004000     -0.002807      0.002340
     -0.55697      1.98204      3.34754         0.004486     -0.001205     -0.002247
      0.73298     -1.93837      8.23246         0.000328     -0.001242      0.000440
      0.76536     -1.94294     11.44934         0.001201     -0.001240     -0.000039
      0.92428     -4.99004      8.31689         0.001816     -0.000685      0.001295
      2.12861      0.27285      3.36255         0.001694      0.001329     -0.001896
      4.97366      1.88244      6.45350         0.001621     -0.000946      0.000201
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27830875 eV

  ML energy  without entropy=     -320.27830875  ML energy(sigma->0) =     -320.27830875

      MLFF:  cpu time      0.0111: real time      0.0119
     LOOP+:  cpu time      0.0111: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.20555684 E(eV): -.32027831E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1258  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89416   -14.77372   -12.17057     0.29091    -0.40966     0.28541
  in kB     -27.66784   -29.41933   -24.23561     0.57930    -0.81577     0.56834
  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.   -27.668     -29.419     -24.236       0.579      -0.816       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)
 -----------------------------------------------------------------------------------
      2.15343      0.27610      6.57262         0.002164     -0.000574      0.002065
     -4.29402      2.29448      9.12450         0.000587     -0.008995     -0.009644
      1.06927     -1.74730      4.83068        -0.024433      0.017680     -0.001432
      0.06998     -1.44979      5.17615        -0.005170      0.009177     -0.001606
      1.02785     -2.15629      3.81539        -0.006401      0.003843     -0.000205
      1.51678     -2.47509      5.51647        -0.009892      0.002883      0.000520
     -5.05141     -1.76036      9.70837        -0.001658      0.000172      0.000524
     -4.19062     -3.36829      7.79613         0.000117      0.000320      0.000994
     -3.33238     -0.84830      7.89679        -0.000280      0.000339      0.002571
     -1.68122      0.08793      9.79240         0.001016      0.002163      0.000626
     -1.71591      1.33449      2.42892         0.000242     -0.000010      0.001283
     -1.66107      1.08919      7.33994        -0.000107     -0.001286     -0.001276
     -1.04523      1.89527      4.89207         0.007981     -0.005897     -0.000057
     -0.79386      3.52911      6.95448         0.000460     -0.001239     -0.001675
     -0.74269     -1.38116      7.76710        -0.000327     -0.000494      0.002706
     -0.51554     -1.06079     11.93816         0.000650     -0.000656     -0.000575
     -4.59451      1.48489      9.87839         0.007502     -0.002655      0.000211
      0.78289     -3.49139      7.71623        -0.001217     -0.000861      0.000180
      0.87510      5.52835      6.61278         0.001309     -0.001189     -0.002401
      0.79504      1.11501      3.10951         0.002628      0.001337     -0.008297
      0.86009     -1.86387      9.84262         0.002209     -0.001030      0.000112
      0.91082      1.47208      6.64212         0.001999     -0.000013      0.007715
      1.54982     -4.91586      9.80804         0.001855      0.000285      0.000493
      1.91746     -1.09601      7.57054         0.000178     -0.002110     -0.001459
      1.94331     -0.54367      4.84825        -0.005475      0.003961     -0.000246
     -2.11585      1.01853     12.22462         0.000302     -0.001089      0.000984
     -5.83196     -1.32013      7.21970         0.000458     -0.000267      0.000087
     -1.68564      6.00509      7.15606         0.002197     -0.001899      0.002150
      3.40880      1.22062      3.51486         0.001626     -0.001237      0.002510
      3.73526      0.89506      6.56931         0.001923     -0.002071     -0.000799
      4.57394      3.38411      6.99624         0.000045     -0.000690      0.000117
     -4.59697     -1.82783      8.14879        -0.000499      0.000129      0.001857
     -1.84776     -0.26949      8.20588        -0.000007      0.000686      0.002253
     -1.84749     -0.32950     11.35938         0.001293     -0.000310     -0.000099
     -0.64784      5.03067      6.36348         0.001560     -0.001605     -0.000270
     -0.60050      1.97399      6.46628         0.004003     -0.002813      0.002336
     -0.55693      1.98203      3.34752         0.004488     -0.001210     -0.002248
      0.73298     -1.93838      8.23247         0.000330     -0.001239      0.000440
      0.76537     -1.94295     11.44934         0.001202     -0.001239     -0.000041
      0.92430     -4.99005      8.31691         0.001819     -0.000683      0.001293
      2.12862      0.27286      3.36253         0.001697      0.001331     -0.001900
      4.97367      1.88243      6.45350         0.001623     -0.000945      0.000201
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27836408 eV

  ML energy  without entropy=     -320.27836408  ML energy(sigma->0) =     -320.27836408

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.20719417 E(eV): -.32027836E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1259  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89321   -14.77291   -12.16931     0.29027    -0.40928     0.28480
  in kB     -27.66594   -29.41771   -24.23309     0.57801    -0.81501     0.56714
  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.   -27.666     -29.418     -24.233       0.578      -0.815       0.567
  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)
 -----------------------------------------------------------------------------------
      2.15345      0.27609      6.57264         0.002165     -0.000571      0.002066
     -4.29401      2.29429      9.12429         0.000578     -0.009020     -0.009647
      1.06875     -1.74692      4.83065        -0.024433      0.017695     -0.001426
      0.06953     -1.44900      5.17601        -0.005168      0.009183     -0.001607
      1.02730     -2.15596      3.81538        -0.006398      0.003843     -0.000203
      1.51593     -2.47484      5.51651        -0.009895      0.002892      0.000527
     -5.05143     -1.76036      9.70837        -0.001658      0.000175      0.000524
     -4.19062     -3.36829      7.79614         0.000114      0.000319      0.000997
     -3.33239     -0.84829      7.89683        -0.000280      0.000336      0.002570
     -1.68120      0.08796      9.79241         0.001012      0.002167      0.000626
     -1.71591      1.33449      2.42895         0.000242     -0.000011      0.001284
     -1.66107      1.08917      7.33992        -0.000108     -0.001286     -0.001278
     -1.04510      1.89517      4.89207         0.007986     -0.005905     -0.000059
     -0.79385      3.52909      6.95446         0.000461     -0.001241     -0.001679
     -0.74270     -1.38117      7.76714        -0.000326     -0.000492      0.002709
     -0.51553     -1.06080     11.93815         0.000650     -0.000657     -0.000578
     -4.59439      1.48485      9.87839         0.007490     -0.002671      0.000220
      0.78287     -3.49140      7.71623        -0.001216     -0.000859      0.000180
      0.87512      5.52833      6.61274         0.001308     -0.001186     -0.002399
      0.79508      1.11503      3.10938         0.002629      0.001337     -0.008301
      0.86012     -1.86389      9.84262         0.002213     -0.001029      0.000112
      0.91085      1.47208      6.64225         0.001999     -0.000015      0.007720
      1.54985     -4.91585      9.80805         0.001855      0.000285      0.000493
      1.91746     -1.09604      7.57051         0.000179     -0.002109     -0.001461
      1.94322     -0.54361      4.84825        -0.005475      0.003967     -0.000247
     -2.11584      1.01852     12.22464         0.000306     -0.001087      0.000985
     -5.83196     -1.32013      7.21970         0.000458     -0.000266      0.000088
     -1.68561      6.00506      7.15610         0.002195     -0.001902      0.002152
      3.40882      1.22060      3.51490         0.001628     -0.001236      0.002505
      3.73529      0.89502      6.56929         0.001923     -0.002069     -0.000798
      4.57394      3.38410      6.99624         0.000047     -0.000690      0.000116
     -4.59697     -1.82782      8.14880        -0.000500      0.000127      0.001858
     -1.84776     -0.26948      8.20590        -0.000009      0.000688      0.002254
     -1.84748     -0.32950     11.35938         0.001292     -0.000307     -0.000099
     -0.64782      5.03066      6.36347         0.001560     -0.001604     -0.000269
     -0.60046      1.97396      6.46630         0.004006     -0.002818      0.002331
     -0.55689      1.98202      3.34750         0.004490     -0.001214     -0.002249
      0.73298     -1.93839      8.23247         0.000332     -0.001237      0.000440
      0.76538     -1.94296     11.44934         0.001203     -0.001237     -0.000042
      0.92431     -4.99005      8.31692         0.001823     -0.000681      0.001292
      2.12864      0.27288      3.36251         0.001699      0.001333     -0.001904
      4.97369      1.88243      6.45350         0.001625     -0.000945      0.000201
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27841944 eV

  ML energy  without entropy=     -320.27841944  ML energy(sigma->0) =     -320.27841944

      MLFF:  cpu time      0.0112: real time      0.0118
     LOOP+:  cpu time      0.0112: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.20883154 E(eV): -.32027842E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1260  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89228   -14.77214   -12.16817     0.28966    -0.40897     0.28426
  in kB     -27.66410   -29.41618   -24.23082     0.57680    -0.81440     0.56606
  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.   -27.664     -29.416     -24.231       0.577      -0.814       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)
 -----------------------------------------------------------------------------------
      2.15347      0.27609      6.57266         0.002167     -0.000568      0.002066
     -4.29400      2.29410      9.12409         0.000569     -0.009045     -0.009650
      1.06822     -1.74654      4.83062        -0.024433      0.017710     -0.001418
      0.06908     -1.44821      5.17587        -0.005167      0.009190     -0.001609
      1.02675     -2.15563      3.81536        -0.006396      0.003843     -0.000199
      1.51508     -2.47460      5.51656        -0.009882      0.002880      0.000501
     -5.05146     -1.76035      9.70838        -0.001657      0.000178      0.000524
     -4.19062     -3.36828      7.79616         0.000111      0.000317      0.000999
     -3.33239     -0.84829      7.89687        -0.000279      0.000333      0.002569
     -1.68118      0.08800      9.79242         0.001008      0.002170      0.000626
     -1.71590      1.33449      2.42897         0.000242     -0.000012      0.001284
     -1.66107      1.08915      7.33990        -0.000109     -0.001286     -0.001280
     -1.04497      1.89508      4.89207         0.007990     -0.005913     -0.000060
     -0.79384      3.52907      6.95443         0.000462     -0.001243     -0.001683
     -0.74270     -1.38118      7.76719        -0.000325     -0.000490      0.002712
     -0.51552     -1.06081     11.93814         0.000649     -0.000658     -0.000581
     -4.59427      1.48480      9.87840         0.007477     -0.002687      0.000227
      0.78285     -3.49142      7.71623        -0.001214     -0.000858      0.000179
      0.87514      5.52831      6.61271         0.001306     -0.001183     -0.002398
      0.79512      1.11505      3.10924         0.002630      0.001337     -0.008306
      0.86016     -1.86391      9.84262         0.002217     -0.001028      0.000111
      0.91089      1.47208      6.64237         0.001999     -0.000017      0.007725
      1.54988     -4.91585      9.80806         0.001855      0.000284      0.000493
      1.91747     -1.09608      7.57049         0.000179     -0.002109     -0.001463
      1.94313     -0.54354      4.84825        -0.005476      0.003973     -0.000249
     -2.11584      1.01850     12.22465         0.000309     -0.001085      0.000985
     -5.83195     -1.32014      7.21971         0.000458     -0.000266      0.000088
     -1.68557      6.00503      7.15613         0.002193     -0.001905      0.002155
      3.40885      1.22058      3.51494         0.001630     -0.001235      0.002499
      3.73532      0.89499      6.56928         0.001923     -0.002066     -0.000797
      4.57394      3.38409      6.99624         0.000048     -0.000689      0.000115
     -4.59698     -1.82782      8.14882        -0.000501      0.000125      0.001859
     -1.84776     -0.26947      8.20592        -0.000011      0.000690      0.002254
     -1.84747     -0.32951     11.35938         0.001291     -0.000304     -0.000099
     -0.64781      5.03064      6.36347         0.001559     -0.001603     -0.000269
     -0.60042      1.97394      6.46632         0.003993     -0.002804      0.002359
     -0.55685      1.98201      3.34747         0.004492     -0.001219     -0.002250
      0.73298     -1.93841      8.23247         0.000334     -0.001235      0.000440
      0.76539     -1.94298     11.44934         0.001205     -0.001236     -0.000044
      0.92433     -4.99006      8.31693         0.001826     -0.000680      0.001291
      2.12866      0.27289      3.36249         0.001701      0.001335     -0.001907
      4.97370      1.88242      6.45351         0.001627     -0.000944      0.000201
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27847482 eV

  ML energy  without entropy=     -320.27847482  ML energy(sigma->0) =     -320.27847482

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.21046896 E(eV): -.32027847E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1261  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89133   -14.77132   -12.16689     0.28901    -0.40859     0.28365
  in kB     -27.66220   -29.41456   -24.22828     0.57552    -0.81363     0.56485
  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.   -27.662     -29.414     -24.228       0.575      -0.814       0.565
  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)
 -----------------------------------------------------------------------------------
      2.15349      0.27608      6.57268         0.002168     -0.000565      0.002067
     -4.29398      2.29390      9.12388         0.000560     -0.009070     -0.009653
      1.06769     -1.74616      4.83059        -0.024433      0.017725     -0.001413
      0.06863     -1.44742      5.17573        -0.005166      0.009196     -0.001610
      1.02619     -2.15529      3.81534        -0.006393      0.003843     -0.000196
      1.51422     -2.47435      5.51660        -0.009886      0.002890      0.000510
     -5.05149     -1.76035      9.70839        -0.001657      0.000182      0.000524
     -4.19061     -3.36828      7.79617         0.000109      0.000316      0.001002
     -3.33240     -0.84828      7.89691        -0.000278      0.000330      0.002568
     -1.68117      0.08803      9.79243         0.001003      0.002173      0.000626
     -1.71590      1.33449      2.42899         0.000242     -0.000014      0.001284
     -1.66107      1.08913      7.33988        -0.000110     -0.001286     -0.001281
     -1.04484      1.89498      4.89207         0.007994     -0.005921     -0.000061
     -0.79383      3.52905      6.95440         0.000463     -0.001245     -0.001687
     -0.74271     -1.38118      7.76723        -0.000324     -0.000489      0.002715
     -0.51551     -1.06082     11.93813         0.000648     -0.000658     -0.000584
     -4.59415      1.48476      9.87840         0.007464     -0.002704      0.000235
      0.78283     -3.49143      7.71624        -0.001212     -0.000857      0.000178
      0.87516      5.52829      6.61267         0.001305     -0.001179     -0.002396
      0.79516      1.11508      3.10911         0.002632      0.001338     -0.008310
      0.86019     -1.86392      9.84262         0.002221     -0.001027      0.000111
      0.91092      1.47208      6.64250         0.001999     -0.000018      0.007731
      1.54991     -4.91584      9.80806         0.001856      0.000283      0.000493
      1.91747     -1.09611      7.57047         0.000180     -0.002108     -0.001465
      1.94304     -0.54348      4.84824        -0.005477      0.003979     -0.000250
     -2.11583      1.01848     12.22467         0.000313     -0.001083      0.000986
     -5.83194     -1.32014      7.21971         0.000458     -0.000265      0.000089
     -1.68553      6.00500      7.15617         0.002191     -0.001908      0.002157
      3.40888      1.22056      3.51498         0.001631     -0.001234      0.002494
      3.73536      0.89496      6.56927         0.001923     -0.002063     -0.000796
      4.57394      3.38408      6.99624         0.000050     -0.000688      0.000114
     -4.59698     -1.82782      8.14884        -0.000502      0.000124      0.001859
     -1.84776     -0.26947      8.20594        -0.000013      0.000692      0.002255
     -1.84746     -0.32951     11.35938         0.001290     -0.000301     -0.000100
     -0.64779      5.03063      6.36347         0.001558     -0.001603     -0.000269
     -0.60039      1.97391      6.46634         0.003997     -0.002810      0.002352
     -0.55681      1.98200      3.34745         0.004494     -0.001224     -0.002252
      0.73299     -1.93842      8.23248         0.000336     -0.001233      0.000439
      0.76540     -1.94299     11.44934         0.001206     -0.001234     -0.000046
      0.92435     -4.99007      8.31694         0.001829     -0.000678      0.001290
      2.12867      0.27290      3.36248         0.001704      0.001337     -0.001911
      4.97372      1.88241      6.45351         0.001628     -0.000943      0.000201
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27853021 eV

  ML energy  without entropy=     -320.27853021  ML energy(sigma->0) =     -320.27853021

      MLFF:  cpu time      0.0100: real time      0.0292
     LOOP+:  cpu time      0.0100: real time      0.0292

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.21210634 E(eV): -.32027853E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1262  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.89037   -14.77049   -12.16561     0.28837    -0.40821     0.28305
  in kB     -27.66030   -29.41290   -24.22573     0.57423    -0.81288     0.56365
  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.   -27.660     -29.413     -24.226       0.574      -0.813       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)
 -----------------------------------------------------------------------------------
      2.15351      0.27608      6.57270         0.002170     -0.000562      0.002067
     -4.29397      2.29371      9.12367         0.000551     -0.009095     -0.009656
      1.06716     -1.74578      4.83055        -0.024431      0.017740     -0.001407
      0.06819     -1.44663      5.17559        -0.005163      0.009199     -0.001611
      1.02564     -2.15496      3.81532        -0.006391      0.003843     -0.000194
      1.51337     -2.47410      5.51664        -0.009890      0.002900      0.000519
     -5.05151     -1.76035      9.70840        -0.001657      0.000185      0.000524
     -4.19061     -3.36827      7.79619         0.000106      0.000314      0.001004
     -3.33240     -0.84827      7.89696        -0.000278      0.000327      0.002567
     -1.68115      0.08807      9.79244         0.000999      0.002176      0.000626
     -1.71590      1.33449      2.42901         0.000241     -0.000015      0.001284
     -1.66107      1.08911      7.33986        -0.000111     -0.001286     -0.001283
     -1.04472      1.89489      4.89207         0.007998     -0.005929     -0.000061
     -0.79383      3.52903      6.95437         0.000463     -0.001246     -0.001691
     -0.74271     -1.38119      7.76727        -0.000323     -0.000487      0.002718
     -0.51550     -1.06083     11.93812         0.000648     -0.000659     -0.000587
     -4.59402      1.48472      9.87840         0.007452     -0.002720      0.000243
      0.78281     -3.49144      7.71624        -0.001210     -0.000855      0.000178
      0.87519      5.52827      6.61263         0.001303     -0.001176     -0.002395
      0.79521      1.11510      3.10897         0.002633      0.001338     -0.008314
      0.86023     -1.86394      9.84263         0.002225     -0.001025      0.000110
      0.91095      1.47208      6.64262         0.001998     -0.000019      0.007736
      1.54994     -4.91584      9.80807         0.001856      0.000283      0.000493
      1.91747     -1.09615      7.57044         0.000181     -0.002108     -0.001467
      1.94295     -0.54342      4.84824        -0.005478      0.003985     -0.000250
     -2.11583      1.01846     12.22468         0.000316     -0.001081      0.000986
     -5.83194     -1.32014      7.21971         0.000458     -0.000264      0.000090
     -1.68550      6.00497      7.15620         0.002189     -0.001912      0.002159
      3.40890      1.22054      3.51502         0.001633     -0.001233      0.002488
      3.73539      0.89492      6.56925         0.001922     -0.002060     -0.000795
      4.57394      3.38406      6.99625         0.000051     -0.000687      0.000113
     -4.59698     -1.82782      8.14885        -0.000503      0.000122      0.001860
     -1.84776     -0.26946      8.20596        -0.000014      0.000694      0.002255
     -1.84745     -0.32951     11.35938         0.001289     -0.000298     -0.000100
     -0.64778      5.03061      6.36347         0.001557     -0.001603     -0.000269
     -0.60035      1.97388      6.46637         0.004001     -0.002816      0.002346
     -0.55676      1.98199      3.34743         0.004496     -0.001228     -0.002253
      0.73299     -1.93843      8.23248         0.000339     -0.001231      0.000439
      0.76541     -1.94300     11.44934         0.001207     -0.001231     -0.000048
      0.92436     -4.99007      8.31695         0.001832     -0.000676      0.001289
      2.12869      0.27291      3.36246         0.001706      0.001340     -0.001915
      4.97373      1.88240      6.45351         0.001630     -0.000942      0.000202
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27858562 eV

  ML energy  without entropy=     -320.27858562  ML energy(sigma->0) =     -320.27858562

      MLFF:  cpu time      0.0101: real time      0.0586
     LOOP+:  cpu time      0.0101: real time      0.0586

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.21374378 E(eV): -.32027859E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1263  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88939   -14.76966   -12.16433     0.28771    -0.40782     0.28244
  in kB     -27.65834   -29.41124   -24.22317     0.57292    -0.81210     0.56242
  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.   -27.658     -29.411     -24.223       0.573      -0.812       0.562
  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)
 -----------------------------------------------------------------------------------
      2.15353      0.27607      6.57272         0.002172     -0.000559      0.002067
     -4.29396      2.29352      9.12346         0.000541     -0.009120     -0.009659
      1.06664     -1.74540      4.83052        -0.024430      0.017755     -0.001402
      0.06774     -1.44583      5.17545        -0.005162      0.009205     -0.001612
      1.02509     -2.15463      3.81530        -0.006393      0.003846     -0.000190
      1.51252     -2.47386      5.51669        -0.009894      0.002910      0.000529
     -5.05154     -1.76034      9.70841        -0.001657      0.000189      0.000525
     -4.19061     -3.36827      7.79621         0.000104      0.000313      0.001007
     -3.33241     -0.84827      7.89700        -0.000277      0.000324      0.002565
     -1.68113      0.08810      9.79245         0.000995      0.002180      0.000626
     -1.71589      1.33449      2.42903         0.000241     -0.000016      0.001284
     -1.66107      1.08909      7.33984        -0.000112     -0.001287     -0.001284
     -1.04459      1.89479      4.89207         0.008002     -0.005937     -0.000062
     -0.79382      3.52901      6.95435         0.000464     -0.001246     -0.001696
     -0.74272     -1.38120      7.76732        -0.000322     -0.000485      0.002721
     -0.51549     -1.06084     11.93811         0.000647     -0.000659     -0.000589
     -4.59390      1.48468      9.87841         0.007439     -0.002737      0.000251
      0.78279     -3.49146      7.71624        -0.001209     -0.000854      0.000178
      0.87521      5.52825      6.61259         0.001301     -0.001173     -0.002393
      0.79525      1.11512      3.10884         0.002635      0.001338     -0.008319
      0.86026     -1.86396      9.84263         0.002229     -0.001024      0.000110
      0.91098      1.47208      6.64275         0.001997     -0.000020      0.007741
      1.54997     -4.91583      9.80808         0.001856      0.000282      0.000492
      1.91748     -1.09618      7.57042         0.000182     -0.002108     -0.001469
      1.94287     -0.54335      4.84823        -0.005479      0.003991     -0.000250
     -2.11583      1.01844     12.22470         0.000319     -0.001079      0.000986
     -5.83193     -1.32015      7.21971         0.000458     -0.000263      0.000090
     -1.68546      6.00494      7.15624         0.002187     -0.001916      0.002162
      3.40893      1.22052      3.51506         0.001635     -0.001232      0.002483
      3.73542      0.89489      6.56924         0.001926     -0.002060     -0.000795
      4.57394      3.38405      6.99625         0.000052     -0.000686      0.000113
     -4.59699     -1.82782      8.14887        -0.000504      0.000120      0.001861
     -1.84776     -0.26945      8.20598        -0.000016      0.000696      0.002255
     -1.84743     -0.32951     11.35938         0.001288     -0.000295     -0.000100
     -0.64776      5.03060      6.36346         0.001556     -0.001602     -0.000268
     -0.60031      1.97386      6.46639         0.004005     -0.002823      0.002340
     -0.55672      1.98198      3.34741         0.004498     -0.001233     -0.002255
      0.73299     -1.93844      8.23249         0.000341     -0.001229      0.000439
      0.76542     -1.94301     11.44934         0.001208     -0.001230     -0.000050
      0.92438     -4.99008      8.31697         0.001835     -0.000674      0.001287
      2.12870      0.27293      3.36244         0.001707      0.001342     -0.001920
      4.97375      1.88239      6.45351         0.001632     -0.000941      0.000202
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27864106 eV

  ML energy  without entropy=     -320.27864106  ML energy(sigma->0) =     -320.27864106

      MLFF:  cpu time      0.0101: real time      0.0204
     LOOP+:  cpu time      0.0101: real time      0.0204

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.21538126 E(eV): -.32027864E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1264  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88844   -14.76884   -12.16304     0.28707    -0.40743     0.28183
  in kB     -27.65644   -29.40960   -24.22061     0.57165    -0.81132     0.56122
  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.   -27.656     -29.410     -24.221       0.572      -0.811       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)
 -----------------------------------------------------------------------------------
      2.15355      0.27607      6.57273         0.002174     -0.000556      0.002068
     -4.29394      2.29333      9.12326         0.000532     -0.009145     -0.009663
      1.06611     -1.74501      4.83049        -0.024428      0.017769     -0.001396
      0.06729     -1.44504      5.17531        -0.005160      0.009211     -0.001613
      1.02454     -2.15430      3.81529        -0.006391      0.003846     -0.000188
      1.51166     -2.47361      5.51673        -0.009897      0.002920      0.000537
     -5.05157     -1.76034      9.70842        -0.001657      0.000192      0.000525
     -4.19061     -3.36826      7.79622         0.000101      0.000312      0.001009
     -3.33241     -0.84826      7.89704        -0.000276      0.000321      0.002564
     -1.68112      0.08814      9.79246         0.000990      0.002183      0.000626
     -1.71589      1.33449      2.42905         0.000241     -0.000017      0.001284
     -1.66108      1.08906      7.33982        -0.000113     -0.001288     -0.001286
     -1.04446      1.89470      4.89207         0.008006     -0.005945     -0.000062
     -0.79381      3.52899      6.95432         0.000465     -0.001247     -0.001700
     -0.74272     -1.38121      7.76736        -0.000321     -0.000483      0.002724
     -0.51548     -1.06085     11.93810         0.000646     -0.000659     -0.000592
     -4.59378      1.48463      9.87841         0.007427     -0.002754      0.000259
      0.78277     -3.49147      7.71625        -0.001207     -0.000853      0.000177
      0.87523      5.52823      6.61255         0.001300     -0.001170     -0.002392
      0.79529      1.11514      3.10871         0.002636      0.001338     -0.008323
      0.86030     -1.86397      9.84263         0.002233     -0.001023      0.000109
      0.91101      1.47208      6.64287         0.001996     -0.000022      0.007746
      1.55000     -4.91583      9.80809         0.001856      0.000281      0.000492
      1.91748     -1.09621      7.57040         0.000182     -0.002107     -0.001470
      1.94278     -0.54329      4.84823        -0.005480      0.003998     -0.000251
     -2.11582      1.01843     12.22472         0.000323     -0.001078      0.000987
     -5.83192     -1.32015      7.21971         0.000458     -0.000262      0.000091
     -1.68543      6.00491      7.15627         0.002185     -0.001919      0.002164
      3.40896      1.22050      3.51510         0.001636     -0.001231      0.002477
      3.73545      0.89486      6.56923         0.001926     -0.002057     -0.000794
      4.57394      3.38404      6.99625         0.000054     -0.000685      0.000112
     -4.59699     -1.82782      8.14889        -0.000505      0.000119      0.001861
     -1.84776     -0.26945      8.20600        -0.000018      0.000698      0.002256
     -1.84742     -0.32952     11.35938         0.001287     -0.000293     -0.000100
     -0.64775      5.03058      6.36346         0.001556     -0.001602     -0.000268
     -0.60028      1.97383      6.46641         0.004009     -0.002829      0.002334
     -0.55668      1.98197      3.34739         0.004500     -0.001238     -0.002257
      0.73300     -1.93845      8.23249         0.000343     -0.001226      0.000439
      0.76543     -1.94302     11.44934         0.001210     -0.001228     -0.000051
      0.92440     -4.99008      8.31698         0.001838     -0.000672      0.001286
      2.12872      0.27294      3.36242         0.001709      0.001344     -0.001924
      4.97376      1.88238      6.45351         0.001633     -0.000940      0.000202
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27869654 eV

  ML energy  without entropy=     -320.27869654  ML energy(sigma->0) =     -320.27869654

      MLFF:  cpu time      0.0149: real time      0.0340
     LOOP+:  cpu time      0.0149: real time      0.0340

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.21701881 E(eV): -.32027870E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1265  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88748   -14.76801   -12.16176     0.28643    -0.40704     0.28122
  in kB     -27.65453   -29.40796   -24.21805     0.57037    -0.81055     0.56001
  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.   -27.654     -29.408     -24.218       0.570      -0.811       0.560
  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)
 -----------------------------------------------------------------------------------
      2.15357      0.27606      6.57275         0.002176     -0.000554      0.002068
     -4.29393      2.29313      9.12305         0.000523     -0.009171     -0.009666
      1.06558     -1.74463      4.83046        -0.024427      0.017784     -0.001389
      0.06685     -1.44425      5.17517        -0.005159      0.009216     -0.001615
      1.02398     -2.15397      3.81527        -0.006389      0.003846     -0.000187
      1.51081     -2.47336      5.51678        -0.009901      0.002930      0.000545
     -5.05159     -1.76034      9.70843        -0.001656      0.000196      0.000526
     -4.19061     -3.36826      7.79624         0.000099      0.000311      0.001012
     -3.33242     -0.84826      7.89708        -0.000275      0.000319      0.002563
     -1.68110      0.08817      9.79247         0.000986      0.002186      0.000626
     -1.71588      1.33449      2.42907         0.000241     -0.000019      0.001284
     -1.66108      1.08904      7.33979        -0.000114     -0.001288     -0.001287
     -1.04433      1.89460      4.89207         0.008011     -0.005953     -0.000062
     -0.79380      3.52897      6.95429         0.000466     -0.001248     -0.001705
     -0.74273     -1.38122      7.76740        -0.000320     -0.000482      0.002727
     -0.51547     -1.06087     11.93809         0.000645     -0.000660     -0.000595
     -4.59366      1.48459      9.87841         0.007415     -0.002771      0.000267
      0.78275     -3.49149      7.71625        -0.001205     -0.000852      0.000177
      0.87525      5.52821      6.61251         0.001298     -0.001167     -0.002390
      0.79533      1.11516      3.10857         0.002638      0.001338     -0.008328
      0.86034     -1.86399      9.84263         0.002236     -0.001022      0.000108
      0.91105      1.47208      6.64300         0.001995     -0.000023      0.007751
      1.55003     -4.91582      9.80810         0.001857      0.000281      0.000492
      1.91748     -1.09625      7.57037         0.000183     -0.002107     -0.001472
      1.94269     -0.54322      4.84823        -0.005481      0.004004     -0.000251
     -2.11582      1.01841     12.22473         0.000326     -0.001076      0.000987
     -5.83191     -1.32016      7.21971         0.000458     -0.000262      0.000092
     -1.68539      6.00488      7.15631         0.002183     -0.001923      0.002167
      3.40898      1.22048      3.51514         0.001638     -0.001230      0.002472
      3.73548      0.89482      6.56921         0.001925     -0.002055     -0.000793
      4.57394      3.38403      6.99625         0.000055     -0.000684      0.000111
     -4.59700     -1.82782      8.14891        -0.000506      0.000117      0.001862
     -1.84776     -0.26944      8.20602        -0.000020      0.000700      0.002256
     -1.84741     -0.32952     11.35938         0.001286     -0.000290     -0.000101
     -0.64774      5.03057      6.36346         0.001555     -0.001602     -0.000268
     -0.60024      1.97381      6.46643         0.004013     -0.002834      0.002329
     -0.55664      1.98196      3.34737         0.004502     -0.001242     -0.002259
      0.73300     -1.93846      8.23250         0.000345     -0.001224      0.000438
      0.76545     -1.94303     11.44934         0.001211     -0.001227     -0.000053
      0.92441     -4.99009      8.31699         0.001841     -0.000671      0.001285
      2.12873      0.27295      3.36241         0.001711      0.001347     -0.001928
      4.97378      1.88237      6.45352         0.001635     -0.000939      0.000203
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27875203 eV

  ML energy  without entropy=     -320.27875203  ML energy(sigma->0) =     -320.27875203

      MLFF:  cpu time      0.0166: real time      0.0179
     LOOP+:  cpu time      0.0166: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.21865641 E(eV): -.32027875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1266  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88652   -14.76718   -12.16047     0.28579    -0.40665     0.28062
  in kB     -27.65262   -29.40630   -24.21548     0.56910    -0.80978     0.55880
  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.   -27.652     -29.406     -24.215       0.569      -0.810       0.559
  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)
 -----------------------------------------------------------------------------------
      2.15359      0.27606      6.57277         0.002178     -0.000551      0.002069
     -4.29392      2.29294      9.12284         0.000513     -0.009196     -0.009669
      1.06506     -1.74425      4.83043        -0.024426      0.017799     -0.001382
      0.06640     -1.44346      5.17504        -0.005158      0.009222     -0.001617
      1.02343     -2.15364      3.81525        -0.006387      0.003845     -0.000185
      1.50996     -2.47311      5.51682        -0.009904      0.002939      0.000553
     -5.05162     -1.76034      9.70843        -0.001656      0.000199      0.000526
     -4.19061     -3.36825      7.79625         0.000096      0.000309      0.001014
     -3.33242     -0.84825      7.89712        -0.000274      0.000316      0.002562
     -1.68109      0.08821      9.79248         0.000982      0.002189      0.000626
     -1.71588      1.33449      2.42909         0.000241     -0.000020      0.001284
     -1.66108      1.08902      7.33977        -0.000115     -0.001289     -0.001289
     -1.04420      1.89450      4.89206         0.008015     -0.005961     -0.000063
     -0.79380      3.52895      6.95427         0.000467     -0.001250     -0.001710
     -0.74273     -1.38122      7.76745        -0.000319     -0.000480      0.002730
     -0.51546     -1.06088     11.93808         0.000645     -0.000660     -0.000598
     -4.59354      1.48455      9.87842         0.007402     -0.002789      0.000275
      0.78273     -3.49150      7.71625        -0.001203     -0.000850      0.000177
      0.87527      5.52819      6.61247         0.001296     -0.001164     -0.002389
      0.79538      1.11518      3.10844         0.002639      0.001339     -0.008332
      0.86037     -1.86401      9.84263         0.002240     -0.001020      0.000108
      0.91108      1.47208      6.64312         0.001994     -0.000024      0.007756
      1.55006     -4.91582      9.80810         0.001857      0.000280      0.000492
      1.91749     -1.09628      7.57035         0.000184     -0.002106     -0.001474
      1.94260     -0.54316      4.84822        -0.005482      0.004010     -0.000251
     -2.11581      1.01839     12.22475         0.000330     -0.001074      0.000988
     -5.83191     -1.32016      7.21971         0.000458     -0.000261      0.000092
     -1.68536      6.00484      7.15634         0.002181     -0.001927      0.002169
      3.40901      1.22046      3.51518         0.001639     -0.001229      0.002467
      3.73551      0.89479      6.56920         0.001924     -0.002052     -0.000792
      4.57394      3.38402      6.99625         0.000057     -0.000683      0.000110
     -4.59700     -1.82782      8.14892        -0.000507      0.000116      0.001863
     -1.84776     -0.26943      8.20605        -0.000021      0.000702      0.002256
     -1.84740     -0.32952     11.35938         0.001285     -0.000287     -0.000101
     -0.64772      5.03055      6.36346         0.001554     -0.001601     -0.000267
     -0.60020      1.97378      6.46645         0.004015     -0.002839      0.002326
     -0.55660      1.98194      3.34735         0.004504     -0.001247     -0.002261
      0.73300     -1.93847      8.23250         0.000347     -0.001222      0.000438
      0.76546     -1.94304     11.44934         0.001213     -0.001225     -0.000054
      0.92443     -4.99010      8.31700         0.001843     -0.000669      0.001284
      2.12875      0.27296      3.36239         0.001713      0.001349     -0.001933
      4.97379      1.88236      6.45352         0.001637     -0.000938      0.000203
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27880756 eV

  ML energy  without entropy=     -320.27880756  ML energy(sigma->0) =     -320.27880756

      MLFF:  cpu time      0.0123: real time      0.0357
     LOOP+:  cpu time      0.0123: real time      0.0357

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.22029407 E(eV): -.32027881E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1267  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88556   -14.76635   -12.15918     0.28515    -0.40626     0.28001
  in kB     -27.65070   -29.40465   -24.21291     0.56782    -0.80901     0.55760
  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.   -27.651     -29.405     -24.213       0.568      -0.809       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)
 -----------------------------------------------------------------------------------
      2.15362      0.27605      6.57279         0.002180     -0.000548      0.002069
     -4.29391      2.29274      9.12263         0.000503     -0.009221     -0.009672
      1.06453     -1.74387      4.83040        -0.024426      0.017814     -0.001375
      0.06596     -1.44267      5.17490        -0.005156      0.009228     -0.001619
      1.02288     -2.15331      3.81524        -0.006384      0.003844     -0.000182
      1.50910     -2.47286      5.51687        -0.009907      0.002947      0.000559
     -5.05165     -1.76033      9.70844        -0.001656      0.000203      0.000526
     -4.19060     -3.36825      7.79627         0.000094      0.000308      0.001016
     -3.33242     -0.84825      7.89716        -0.000274      0.000313      0.002560
     -1.68107      0.08824      9.79249         0.000978      0.002192      0.000626
     -1.71588      1.33449      2.42911         0.000240     -0.000021      0.001284
     -1.66108      1.08900      7.33975        -0.000115     -0.001289     -0.001291
     -1.04407      1.89441      4.89206         0.008019     -0.005970     -0.000064
     -0.79379      3.52893      6.95424         0.000469     -0.001251     -0.001714
     -0.74274     -1.38123      7.76749        -0.000318     -0.000478      0.002733
     -0.51544     -1.06089     11.93807         0.000644     -0.000661     -0.000601
     -4.59342      1.48450      9.87842         0.007390     -0.002806      0.000283
      0.78271     -3.49151      7.71625        -0.001201     -0.000849      0.000177
      0.87529      5.52818      6.61243         0.001295     -0.001161     -0.002387
      0.79542      1.11521      3.10830         0.002641      0.001339     -0.008337
      0.86041     -1.86402      9.84264         0.002244     -0.001019      0.000107
      0.91111      1.47208      6.64324         0.001994     -0.000025      0.007761
      1.55009     -4.91582      9.80811         0.001857      0.000279      0.000492
      1.91749     -1.09632      7.57032         0.000185     -0.002106     -0.001475
      1.94251     -0.54310      4.84822        -0.005484      0.004016     -0.000250
     -2.11581      1.01837     12.22476         0.000333     -0.001072      0.000988
     -5.83190     -1.32017      7.21972         0.000458     -0.000260      0.000093
     -1.68532      6.00481      7.15637         0.002179     -0.001930      0.002172
      3.40903      1.22044      3.51522         0.001641     -0.001228      0.002462
      3.73554      0.89476      6.56919         0.001924     -0.002050     -0.000791
      4.57395      3.38401      6.99626         0.000058     -0.000682      0.000109
     -4.59701     -1.82781      8.14894        -0.000508      0.000115      0.001864
     -1.84776     -0.26943      8.20607        -0.000023      0.000703      0.002257
     -1.84739     -0.32953     11.35937         0.001284     -0.000284     -0.000101
     -0.64771      5.03054      6.36345         0.001553     -0.001601     -0.000267
     -0.60017      1.97375      6.46647         0.004018     -0.002843      0.002323
     -0.55656      1.98193      3.34733         0.004506     -0.001251     -0.002264
      0.73301     -1.93849      8.23250         0.000349     -0.001220      0.000438
      0.76547     -1.94306     11.44934         0.001215     -0.001223     -0.000056
      0.92445     -4.99010      8.31701         0.001846     -0.000667      0.001282
      2.12876      0.27297      3.36237         0.001716      0.001351     -0.001937
      4.97381      1.88236      6.45352         0.001639     -0.000936      0.000203
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27886311 eV

  ML energy  without entropy=     -320.27886311  ML energy(sigma->0) =     -320.27886311

      MLFF:  cpu time      0.0104: real time      0.0359
     LOOP+:  cpu time      0.0104: real time      0.0359

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.22193177 E(eV): -.32027886E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1268  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88459   -14.76551   -12.15788     0.28451    -0.40588     0.27941
  in kB     -27.64878   -29.40298   -24.21034     0.56654    -0.80823     0.55639
  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.   -27.649     -29.403     -24.210       0.566      -0.808       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)
 -----------------------------------------------------------------------------------
      2.15364      0.27604      6.57281         0.002182     -0.000545      0.002070
     -4.29390      2.29255      9.12242         0.000493     -0.009247     -0.009674
      1.06401     -1.74349      4.83037        -0.024426      0.017829     -0.001368
      0.06551     -1.44187      5.17476        -0.005154      0.009234     -0.001622
      1.02233     -2.15298      3.81522        -0.006381      0.003844     -0.000178
      1.50825     -2.47261      5.51691        -0.009910      0.002955      0.000565
     -5.05168     -1.76033      9.70845        -0.001656      0.000207      0.000526
     -4.19060     -3.36824      7.79629         0.000091      0.000307      0.001019
     -3.33243     -0.84824      7.89720        -0.000273      0.000310      0.002559
     -1.68105      0.08828      9.79250         0.000973      0.002196      0.000626
     -1.71587      1.33449      2.42913         0.000240     -0.000022      0.001284
     -1.66108      1.08898      7.33973        -0.000116     -0.001290     -0.001293
     -1.04394      1.89431      4.89206         0.008023     -0.005978     -0.000066
     -0.79378      3.52891      6.95421         0.000470     -0.001253     -0.001719
     -0.74274     -1.38124      7.76754        -0.000317     -0.000477      0.002736
     -0.51543     -1.06090     11.93806         0.000643     -0.000661     -0.000604
     -4.59330      1.48446      9.87842         0.007378     -0.002824      0.000290
      0.78269     -3.49153      7.71626        -0.001200     -0.000848      0.000176
      0.87531      5.52816      6.61239         0.001293     -0.001158     -0.002386
      0.79546      1.11523      3.10817         0.002643      0.001340     -0.008342
      0.86044     -1.86404      9.84264         0.002248     -0.001018      0.000107
      0.91114      1.47208      6.64337         0.001994     -0.000027      0.007765
      1.55012     -4.91581      9.80812         0.001858      0.000279      0.000492
      1.91749     -1.09635      7.57030         0.000186     -0.002105     -0.001477
      1.94242     -0.54303      4.84821        -0.005485      0.004023     -0.000250
     -2.11580      1.01836     12.22478         0.000337     -0.001070      0.000988
     -5.83189     -1.32017      7.21972         0.000458     -0.000259      0.000093
     -1.68529      6.00478      7.15641         0.002177     -0.001934      0.002175
      3.40906      1.22042      3.51526         0.001642     -0.001227      0.002456
      3.73557      0.89472      6.56918         0.001923     -0.002048     -0.000790
      4.57395      3.38400      6.99626         0.000060     -0.000681      0.000108
     -4.59701     -1.82781      8.14896        -0.000509      0.000114      0.001865
     -1.84776     -0.26942      8.20609        -0.000025      0.000705      0.002257
     -1.84738     -0.32953     11.35937         0.001283     -0.000281     -0.000102
     -0.64769      5.03052      6.36345         0.001552     -0.001601     -0.000267
     -0.60013      1.97373      6.46649         0.004019     -0.002846      0.002321
     -0.55652      1.98192      3.34731         0.004508     -0.001256     -0.002266
      0.73301     -1.93850      8.23251         0.000351     -0.001218      0.000438
      0.76548     -1.94307     11.44934         0.001216     -0.001222     -0.000057
      0.92446     -4.99011      8.31703         0.001849     -0.000666      0.001281
      2.12878      0.27299      3.36235         0.001718      0.001353     -0.001942
      4.97382      1.88235      6.45352         0.001641     -0.000935      0.000203
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27891868 eV

  ML energy  without entropy=     -320.27891868  ML energy(sigma->0) =     -320.27891868

      MLFF:  cpu time      0.0101: real time      0.0298
     LOOP+:  cpu time      0.0101: real time      0.0298

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.22356952 E(eV): -.32027892E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1269  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88362   -14.76467   -12.15659     0.28386    -0.40549     0.27880
  in kB     -27.64685   -29.40131   -24.20776     0.56527    -0.80746     0.55519
  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.   -27.647     -29.401     -24.208       0.565      -0.807       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)
 -----------------------------------------------------------------------------------
      2.15366      0.27604      6.57283         0.002185     -0.000542      0.002070
     -4.29388      2.29235      9.12222         0.000483     -0.009272     -0.009677
      1.06348     -1.74311      4.83034        -0.024427      0.017844     -0.001362
      0.06507     -1.44108      5.17462        -0.005153      0.009241     -0.001624
      1.02178     -2.15265      3.81520        -0.006379      0.003843     -0.000173
      1.50740     -2.47236      5.51696        -0.009912      0.002963      0.000570
     -5.05170     -1.76033      9.70846        -0.001655      0.000210      0.000526
     -4.19060     -3.36824      7.79630         0.000089      0.000305      0.001021
     -3.33243     -0.84824      7.89725        -0.000272      0.000307      0.002558
     -1.68104      0.08831      9.79251         0.000969      0.002199      0.000626
     -1.71587      1.33449      2.42915         0.000240     -0.000024      0.001284
     -1.66108      1.08896      7.33971        -0.000116     -0.001290     -0.001295
     -1.04381      1.89422      4.89206         0.008027     -0.005986     -0.000068
     -0.79377      3.52889      6.95418         0.000471     -0.001255     -0.001725
     -0.74275     -1.38125      7.76758        -0.000315     -0.000475      0.002739
     -0.51542     -1.06091     11.93805         0.000643     -0.000662     -0.000606
     -4.59318      1.48442      9.87843         0.007365     -0.002842      0.000298
      0.78267     -3.49154      7.71626        -0.001198     -0.000846      0.000176
      0.87533      5.52814      6.61236         0.001292     -0.001154     -0.002384
      0.79550      1.11525      3.10803         0.002644      0.001340     -0.008347
      0.86048     -1.86406      9.84264         0.002252     -0.001016      0.000107
      0.91118      1.47208      6.64349         0.001994     -0.000028      0.007770
      1.55015     -4.91581      9.80813         0.001858      0.000278      0.000491
      1.91749     -1.09638      7.57028         0.000186     -0.002104     -0.001478
      1.94233     -0.54297      4.84821        -0.005486      0.004029     -0.000250
     -2.11580      1.01834     12.22480         0.000340     -0.001069      0.000989
     -5.83188     -1.32017      7.21972         0.000458     -0.000258      0.000094
     -1.68525      6.00475      7.15644         0.002175     -0.001938      0.002178
      3.40909      1.22040      3.51530         0.001644     -0.001227      0.002451
      3.73560      0.89469      6.56916         0.001923     -0.002045     -0.000789
      4.57395      3.38399      6.99626         0.000061     -0.000680      0.000107
     -4.59702     -1.82781      8.14897        -0.000510      0.000113      0.001867
     -1.84776     -0.26942      8.20611        -0.000026      0.000707      0.002257
     -1.84736     -0.32953     11.35937         0.001282     -0.000278     -0.000102
     -0.64768      5.03051      6.36345         0.001552     -0.001601     -0.000267
     -0.60009      1.97370      6.46652         0.004021     -0.002849      0.002320
     -0.55647      1.98191      3.34729         0.004510     -0.001260     -0.002268
      0.73301     -1.93851      8.23251         0.000353     -0.001215      0.000438
      0.76549     -1.94308     11.44934         0.001218     -0.001220     -0.000059
      0.92448     -4.99012      8.31704         0.001852     -0.000664      0.001280
      2.12880      0.27300      3.36234         0.001720      0.001355     -0.001946
      4.97384      1.88234      6.45352         0.001642     -0.000934      0.000203
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27897428 eV

  ML energy  without entropy=     -320.27897428  ML energy(sigma->0) =     -320.27897428

      MLFF:  cpu time      0.0101: real time      0.0211
     LOOP+:  cpu time      0.0101: real time      0.0211

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.22520733 E(eV): -.32027897E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1270  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88265   -14.76383   -12.15529     0.28322    -0.40510     0.27820
  in kB     -27.64492   -29.39963   -24.20518     0.56399    -0.80669     0.55399
  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.   -27.645     -29.400     -24.205       0.564      -0.807       0.554
  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)
 -----------------------------------------------------------------------------------
      2.15368      0.27603      6.57285         0.002187     -0.000539      0.002070
     -4.29387      2.29215      9.12201         0.000473     -0.009297     -0.009680
      1.06295     -1.74272      4.83031        -0.024428      0.017859     -0.001355
      0.06462     -1.44029      5.17448        -0.005152      0.009247     -0.001627
      1.02123     -2.15231      3.81519        -0.006376      0.003842     -0.000169
      1.50655     -2.47211      5.51700        -0.009914      0.002970      0.000575
     -5.05173     -1.76032      9.70847        -0.001655      0.000214      0.000526
     -4.19060     -3.36823      7.79632         0.000086      0.000304      0.001023
     -3.33244     -0.84823      7.89729        -0.000271      0.000304      0.002557
     -1.68102      0.08835      9.79252         0.000965      0.002202      0.000626
     -1.71586      1.33449      2.42917         0.000240     -0.000025      0.001284
     -1.66109      1.08894      7.33969        -0.000116     -0.001290     -0.001298
     -1.04368      1.89412      4.89206         0.008031     -0.005995     -0.000069
     -0.79377      3.52887      6.95416         0.000472     -0.001257     -0.001730
     -0.74275     -1.38125      7.76762        -0.000314     -0.000473      0.002742
     -0.51541     -1.06092     11.93804         0.000642     -0.000662     -0.000609
     -4.59306      1.48437      9.87843         0.007353     -0.002860      0.000306
      0.78265     -3.49156      7.71626        -0.001196     -0.000845      0.000176
      0.87536      5.52812      6.61232         0.001290     -0.001151     -0.002383
      0.79555      1.11527      3.10790         0.002646      0.001341     -0.008352
      0.86051     -1.86407      9.84264         0.002256     -0.001015      0.000106
      0.91121      1.47208      6.64362         0.001995     -0.000029      0.007775
      1.55018     -4.91580      9.80814         0.001859      0.000278      0.000491
      1.91750     -1.09642      7.57025         0.000187     -0.002104     -0.001479
      1.94225     -0.54290      4.84821        -0.005488      0.004036     -0.000250
     -2.11579      1.01832     12.22481         0.000343     -0.001067      0.000989
     -5.83188     -1.32018      7.21972         0.000459     -0.000258      0.000095
     -1.68521      6.00472      7.15648         0.002173     -0.001942      0.002181
      3.40911      1.22038      3.51534         0.001645     -0.001226      0.002446
      3.73564      0.89466      6.56915         0.001923     -0.002043     -0.000788
      4.57395      3.38398      6.99626         0.000062     -0.000679      0.000106
     -4.59702     -1.82781      8.14899        -0.000511      0.000113      0.001868
     -1.84776     -0.26941      8.20613        -0.000028      0.000709      0.002257
     -1.84735     -0.32953     11.35937         0.001280     -0.000276     -0.000102
     -0.64766      5.03049      6.36345         0.001551     -0.001600     -0.000267
     -0.60005      1.97368      6.46654         0.004022     -0.002852      0.002319
     -0.55643      1.98190      3.34727         0.004512     -0.001265     -0.002271
      0.73302     -1.93852      8.23252         0.000355     -0.001213      0.000438
      0.76550     -1.94309     11.44933         0.001220     -0.001218     -0.000060
      0.92450     -4.99012      8.31705         0.001855     -0.000663      0.001279
      2.12881      0.27301      3.36232         0.001722      0.001356     -0.001950
      4.97385      1.88233      6.45352         0.001644     -0.000932      0.000203
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27902991 eV

  ML energy  without entropy=     -320.27902991  ML energy(sigma->0) =     -320.27902991

      MLFF:  cpu time      0.0113: real time      0.0122
     LOOP+:  cpu time      0.0113: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.22684517 E(eV): -.32027903E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1271  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88168   -14.76298   -12.15399     0.28258    -0.40471     0.27760
  in kB     -27.64299   -29.39794   -24.20259     0.56271    -0.80591     0.55278
  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.   -27.643     -29.398     -24.203       0.563      -0.806       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)
 -----------------------------------------------------------------------------------
      2.15370      0.27603      6.57287         0.002189     -0.000536      0.002071
     -4.29386      2.29196      9.12180         0.000463     -0.009323     -0.009683
      1.06243     -1.74234      4.83028        -0.024428      0.017874     -0.001347
      0.06418     -1.43949      5.17434        -0.005152      0.009254     -0.001630
      1.02068     -2.15198      3.81517        -0.006373      0.003841     -0.000165
      1.50569     -2.47186      5.51705        -0.009916      0.002977      0.000579
     -5.05176     -1.76032      9.70848        -0.001655      0.000218      0.000527
     -4.19060     -3.36823      7.79634         0.000083      0.000303      0.001025
     -3.33244     -0.84823      7.89733        -0.000271      0.000301      0.002555
     -1.68101      0.08838      9.79253         0.000961      0.002205      0.000626
     -1.71586      1.33449      2.42919         0.000240     -0.000026      0.001284
     -1.66109      1.08892      7.33967        -0.000116     -0.001291     -0.001300
     -1.04355      1.89403      4.89206         0.008036     -0.006004     -0.000071
     -0.79376      3.52885      6.95413         0.000473     -0.001260     -0.001735
     -0.74276     -1.38126      7.76767        -0.000313     -0.000472      0.002745
     -0.51540     -1.06093     11.93804         0.000641     -0.000662     -0.000612
     -4.59294      1.48433      9.87844         0.007341     -0.002878      0.000314
      0.78263     -3.49157      7.71627        -0.001194     -0.000844      0.000176
      0.87538      5.52810      6.61228         0.001289     -0.001148     -0.002381
      0.79559      1.11529      3.10777         0.002647      0.001341     -0.008357
      0.86055     -1.86409      9.84264         0.002260     -0.001014      0.000106
      0.91124      1.47208      6.64374         0.001995     -0.000031      0.007779
      1.55021     -4.91580      9.80814         0.001859      0.000277      0.000491
      1.91750     -1.09645      7.57023         0.000188     -0.002103     -0.001480
      1.94216     -0.54284      4.84820        -0.005489      0.004042     -0.000250
     -2.11578      1.01830     12.22483         0.000347     -0.001065      0.000989
     -5.83187     -1.32018      7.21972         0.000459     -0.000257      0.000095
     -1.68518      6.00469      7.15651         0.002171     -0.001946      0.002184
      3.40914      1.22036      3.51538         0.001647     -0.001225      0.002441
      3.73567      0.89462      6.56914         0.001923     -0.002040     -0.000787
      4.57395      3.38396      6.99626         0.000064     -0.000678      0.000105
     -4.59703     -1.82781      8.14901        -0.000512      0.000112      0.001869
     -1.84776     -0.26940      8.20615        -0.000029      0.000711      0.002258
     -1.84734     -0.32954     11.35937         0.001279     -0.000273     -0.000103
     -0.64765      5.03048      6.36344         0.001550     -0.001600     -0.000267
     -0.60002      1.97365      6.46656         0.004023     -0.002854      0.002319
     -0.55639      1.98189      3.34725         0.004515     -0.001269     -0.002274
      0.73302     -1.93853      8.23252         0.000356     -0.001211      0.000438
      0.76551     -1.94310     11.44933         0.001221     -0.001216     -0.000062
      0.92451     -4.99013      8.31706         0.001858     -0.000661      0.001278
      2.12883      0.27302      3.36230         0.001724      0.001358     -0.001954
      4.97387      1.88232      6.45353         0.001645     -0.000931      0.000203
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27908556 eV

  ML energy  without entropy=     -320.27908556  ML energy(sigma->0) =     -320.27908556

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.22848306 E(eV): -.32027909E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1272  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.88070   -14.76213   -12.15269     0.28194    -0.40432     0.27699
  in kB     -27.64104   -29.39625   -24.20000     0.56144    -0.80514     0.55158
  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.   -27.641     -29.396     -24.200       0.561      -0.805       0.552
  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)
 -----------------------------------------------------------------------------------
      2.15372      0.27602      6.57289         0.002191     -0.000533      0.002071
     -4.29385      2.29176      9.12159         0.000452     -0.009348     -0.009686
      1.06190     -1.74196      4.83025        -0.024428      0.017889     -0.001339
      0.06373     -1.43870      5.17420        -0.005151      0.009260     -0.001632
      1.02013     -2.15165      3.81515        -0.006370      0.003840     -0.000162
      1.50484     -2.47160      5.51710        -0.009918      0.002983      0.000583
     -5.05178     -1.76032      9.70849        -0.001654      0.000222      0.000527
     -4.19060     -3.36822      7.79635         0.000081      0.000302      0.001028
     -3.33245     -0.84822      7.89737        -0.000270      0.000299      0.002554
     -1.68099      0.08842      9.79254         0.000957      0.002208      0.000626
     -1.71586      1.33449      2.42922         0.000240     -0.000027      0.001284
     -1.66109      1.08890      7.33965        -0.000117     -0.001292     -0.001302
     -1.04342      1.89393      4.89206         0.008040     -0.006013     -0.000073
     -0.79375      3.52883      6.95410         0.000474     -0.001261     -0.001740
     -0.74276     -1.38127      7.76771        -0.000312     -0.000470      0.002748
     -0.51539     -1.06094     11.93803         0.000641     -0.000663     -0.000615
     -4.59282      1.48428      9.87844         0.007329     -0.002896      0.000322
      0.78261     -3.49158      7.71627        -0.001192     -0.000842      0.000176
      0.87540      5.52808      6.61224         0.001287     -0.001145     -0.002380
      0.79563      1.11531      3.10763         0.002649      0.001342     -0.008362
      0.86059     -1.86411      9.84264         0.002264     -0.001012      0.000105
      0.91127      1.47208      6.64387         0.001995     -0.000032      0.007784
      1.55024     -4.91579      9.80815         0.001860      0.000277      0.000491
      1.91750     -1.09649      7.57021         0.000189     -0.002102     -0.001481
      1.94207     -0.54277      4.84820        -0.005491      0.004048     -0.000250
     -2.11578      1.01829     12.22484         0.000350     -0.001063      0.000990
     -5.83186     -1.32019      7.21972         0.000459     -0.000256      0.000096
     -1.68514      6.00466      7.15655         0.002170     -0.001951      0.002187
      3.40917      1.22034      3.51542         0.001648     -0.001224      0.002436
      3.73570      0.89459      6.56912         0.001924     -0.002037     -0.000786
      4.57395      3.38395      6.99627         0.000065     -0.000677      0.000104
     -4.59703     -1.82781      8.14903        -0.000512      0.000111      0.001870
     -1.84776     -0.26940      8.20617        -0.000030      0.000713      0.002258
     -1.84733     -0.32954     11.35937         0.001278     -0.000270     -0.000103
     -0.64763      5.03046      6.36344         0.001549     -0.001600     -0.000266
     -0.59998      1.97362      6.46658         0.004024     -0.002856      0.002319
     -0.55635      1.98188      3.34723         0.004517     -0.001273     -0.002276
      0.73302     -1.93854      8.23252         0.000358     -0.001208      0.000438
      0.76552     -1.94311     11.44933         0.001223     -0.001214     -0.000064
      0.92453     -4.99013      8.31707         0.001861     -0.000660      0.001277
      2.12884      0.27304      3.36228         0.001725      0.001360     -0.001958
      4.97388      1.88231      6.45353         0.001647     -0.000930      0.000203
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27914124 eV

  ML energy  without entropy=     -320.27914124  ML energy(sigma->0) =     -320.27914124

      MLFF:  cpu time      0.0101: real time      0.0204
     LOOP+:  cpu time      0.0101: real time      0.0204

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.23012100 E(eV): -.32027914E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1273  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87973   -14.76128   -12.15138     0.28130    -0.40393     0.27639
  in kB     -27.63910   -29.39456   -24.19739     0.56017    -0.80436     0.55038
  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.   -27.639     -29.394     -24.197       0.560      -0.804       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)
 -----------------------------------------------------------------------------------
      2.15374      0.27602      6.57291         0.002193     -0.000530      0.002072
     -4.29384      2.29156      9.12138         0.000442     -0.009374     -0.009688
      1.06138     -1.74158      4.83022        -0.024428      0.017905     -0.001331
      0.06329     -1.43791      5.17406        -0.005150      0.009267     -0.001635
      1.01958     -2.15132      3.81514        -0.006367      0.003839     -0.000159
      1.50399     -2.47135      5.51715        -0.009920      0.002990      0.000587
     -5.05181     -1.76031      9.70849        -0.001654      0.000226      0.000527
     -4.19059     -3.36822      7.79637         0.000078      0.000301      0.001030
     -3.33245     -0.84822      7.89741        -0.000269      0.000296      0.002553
     -1.68097      0.08845      9.79255         0.000952      0.002211      0.000626
     -1.71585      1.33449      2.42924         0.000240     -0.000029      0.001283
     -1.66109      1.08888      7.33963        -0.000117     -0.001292     -0.001304
     -1.04329      1.89383      4.89206         0.008044     -0.006021     -0.000074
     -0.79374      3.52881      6.95407         0.000475     -0.001263     -0.001746
     -0.74277     -1.38128      7.76776        -0.000311     -0.000468      0.002751
     -0.51538     -1.06095     11.93802         0.000640     -0.000663     -0.000618
     -4.59270      1.48424      9.87845         0.007317     -0.002915      0.000329
      0.78259     -3.49160      7.71627        -0.001191     -0.000841      0.000176
      0.87542      5.52806      6.61220         0.001286     -0.001142     -0.002378
      0.79567      1.11534      3.10750         0.002651      0.001342     -0.008367
      0.86062     -1.86412      9.84265         0.002268     -0.001011      0.000105
      0.91131      1.47208      6.64400         0.001995     -0.000033      0.007788
      1.55027     -4.91579      9.80816         0.001860      0.000276      0.000491
      1.91751     -1.09652      7.57018         0.000190     -0.002102     -0.001482
      1.94198     -0.54271      4.84819        -0.005493      0.004054     -0.000250
     -2.11577      1.01827     12.22486         0.000353     -0.001061      0.000990
     -5.83185     -1.32019      7.21972         0.000459     -0.000255      0.000097
     -1.68511      6.00463      7.15658         0.002168     -0.001955      0.002191
      3.40919      1.22032      3.51546         0.001650     -0.001223      0.002431
      3.73573      0.89456      6.56911         0.001924     -0.002035     -0.000785
      4.57395      3.38394      6.99627         0.000067     -0.000676      0.000103
     -4.59704     -1.82781      8.14904        -0.000513      0.000110      0.001871
     -1.84776     -0.26939      8.20619        -0.000032      0.000715      0.002258
     -1.84732     -0.32954     11.35937         0.001277     -0.000267     -0.000104
     -0.64762      5.03045      6.36344         0.001549     -0.001599     -0.000266
     -0.59994      1.97360      6.46660         0.004024     -0.002858      0.002319
     -0.55631      1.98187      3.34720         0.004519     -0.001277     -0.002279
      0.73302     -1.93855      8.23253         0.000360     -0.001206      0.000438
      0.76553     -1.94312     11.44933         0.001225     -0.001212     -0.000065
      0.92455     -4.99014      8.31708         0.001863     -0.000658      0.001276
      2.12886      0.27305      3.36226         0.001727      0.001362     -0.001962
      4.97390      1.88230      6.45353         0.001648     -0.000928      0.000203
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27919694 eV

  ML energy  without entropy=     -320.27919694  ML energy(sigma->0) =     -320.27919694

      MLFF:  cpu time      0.0112: real time      0.0122
     LOOP+:  cpu time      0.0112: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.23175898 E(eV): -.32027920E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1274  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87875   -14.76043   -12.15007     0.28066    -0.40354     0.27578
  in kB     -27.63715   -29.39286   -24.19479     0.55889    -0.80358     0.54917
  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.   -27.637     -29.393     -24.195       0.559      -0.804       0.549
  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)
 -----------------------------------------------------------------------------------
      2.15376      0.27601      6.57293         0.002195     -0.000527      0.002072
     -4.29383      2.29136      9.12118         0.000431     -0.009399     -0.009691
      1.06085     -1.74119      4.83019        -0.024428      0.017920     -0.001323
      0.06285     -1.43711      5.17392        -0.005149      0.009273     -0.001638
      1.01903     -2.15099      3.81512        -0.006364      0.003838     -0.000156
      1.50314     -2.47110      5.51720        -0.009922      0.002997      0.000591
     -5.05184     -1.76031      9.70850        -0.001654      0.000230      0.000527
     -4.19059     -3.36821      7.79638         0.000076      0.000301      0.001032
     -3.33246     -0.84821      7.89745        -0.000268      0.000294      0.002551
     -1.68096      0.08849      9.79256         0.000948      0.002215      0.000626
     -1.71585      1.33449      2.42926         0.000240     -0.000030      0.001283
     -1.66109      1.08886      7.33961        -0.000118     -0.001293     -0.001306
     -1.04316      1.89374      4.89206         0.008049     -0.006030     -0.000075
     -0.79374      3.52879      6.95405         0.000477     -0.001264     -0.001751
     -0.74277     -1.38129      7.76780        -0.000310     -0.000467      0.002754
     -0.51537     -1.06096     11.93801         0.000639     -0.000663     -0.000621
     -4.59258      1.48419      9.87845         0.007304     -0.002933      0.000337
      0.78257     -3.49161      7.71627        -0.001189     -0.000840      0.000176
      0.87544      5.52804      6.61216         0.001284     -0.001139     -0.002377
      0.79572      1.11536      3.10736         0.002653      0.001343     -0.008372
      0.86066     -1.86414      9.84265         0.002271     -0.001009      0.000105
      0.91134      1.47208      6.64412         0.001994     -0.000034      0.007792
      1.55030     -4.91578      9.80817         0.001861      0.000276      0.000491
      1.91751     -1.09655      7.57016         0.000191     -0.002101     -0.001483
      1.94189     -0.54264      4.84819        -0.005494      0.004060     -0.000250
     -2.11577      1.01825     12.22488         0.000357     -0.001060      0.000990
     -5.83185     -1.32020      7.21973         0.000459     -0.000254      0.000097
     -1.68507      6.00460      7.15662         0.002166     -0.001960      0.002194
      3.40922      1.22030      3.51550         0.001651     -0.001223      0.002426
      3.73576      0.89452      6.56910         0.001925     -0.002032     -0.000784
      4.57395      3.38393      6.99627         0.000068     -0.000675      0.000102
     -4.59704     -1.82781      8.14906        -0.000514      0.000110      0.001872
     -1.84776     -0.26938      8.20621        -0.000033      0.000716      0.002258
     -1.84730     -0.32954     11.35937         0.001276     -0.000265     -0.000104
     -0.64761      5.03043      6.36344         0.001548     -0.001599     -0.000266
     -0.59991      1.97357      6.46662         0.004026     -0.002860      0.002319
     -0.55627      1.98185      3.34718         0.004521     -0.001282     -0.002282
      0.73303     -1.93856      8.23253         0.000362     -0.001203      0.000438
      0.76555     -1.94313     11.44933         0.001226     -0.001210     -0.000066
      0.92456     -4.99015      8.31710         0.001866     -0.000657      0.001275
      2.12887      0.27306      3.36225         0.001729      0.001363     -0.001966
      4.97391      1.88229      6.45353         0.001650     -0.000927      0.000203
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27925267 eV

  ML energy  without entropy=     -320.27925267  ML energy(sigma->0) =     -320.27925267

      MLFF:  cpu time      0.0112: real time      0.0123
     LOOP+:  cpu time      0.0112: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.23339701 E(eV): -.32027925E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1275  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87777   -14.75957   -12.14876     0.28003    -0.40315     0.27518
  in kB     -27.63520   -29.39116   -24.19217     0.55762    -0.80280     0.54797
  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.   -27.635     -29.391     -24.192       0.558      -0.803       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)
 -----------------------------------------------------------------------------------
      2.15378      0.27601      6.57295         0.002197     -0.000524      0.002073
     -4.29382      2.29116      9.12097         0.000421     -0.009425     -0.009694
      1.06033     -1.74081      4.83016        -0.024429      0.017935     -0.001317
      0.06240     -1.43632      5.17378        -0.005148      0.009279     -0.001641
      1.01848     -2.15066      3.81511        -0.006362      0.003838     -0.000153
      1.50228     -2.47084      5.51724        -0.009924      0.003003      0.000595
     -5.05186     -1.76031      9.70851        -0.001654      0.000234      0.000528
     -4.19059     -3.36821      7.79640         0.000073      0.000300      0.001034
     -3.33246     -0.84821      7.89749        -0.000267      0.000291      0.002550
     -1.68094      0.08852      9.79257         0.000944      0.002218      0.000625
     -1.71584      1.33449      2.42928         0.000240     -0.000031      0.001282
     -1.66110      1.08884      7.33959        -0.000118     -0.001294     -0.001308
     -1.04304      1.89364      4.89206         0.008053     -0.006039     -0.000076
     -0.79373      3.52876      6.95402         0.000478     -0.001265     -0.001756
     -0.74278     -1.38129      7.76784        -0.000309     -0.000465      0.002757
     -0.51536     -1.06097     11.93800         0.000639     -0.000664     -0.000623
     -4.59246      1.48415      9.87845         0.007292     -0.002952      0.000345
      0.78255     -3.49162      7.71628        -0.001187     -0.000838      0.000176
      0.87546      5.52802      6.61212         0.001283     -0.001136     -0.002375
      0.79576      1.11538      3.10723         0.002655      0.001344     -0.008378
      0.86070     -1.86415      9.84265         0.002275     -0.001008      0.000104
      0.91137      1.47208      6.64425         0.001994     -0.000035      0.007796
      1.55033     -4.91578      9.80818         0.001861      0.000275      0.000491
      1.91751     -1.09659      7.57013         0.000191     -0.002100     -0.001484
      1.94180     -0.54258      4.84819        -0.005496      0.004066     -0.000250
     -2.11576      1.01824     12.22489         0.000360     -0.001058      0.000991
     -5.83184     -1.32020      7.21973         0.000460     -0.000253      0.000098
     -1.68504      6.00457      7.15665         0.002164     -0.001964      0.002197
      3.40925      1.22028      3.51554         0.001653     -0.001222      0.002421
      3.73579      0.89449      6.56909         0.001925     -0.002030     -0.000783
      4.57395      3.38392      6.99627         0.000070     -0.000674      0.000101
     -4.59704     -1.82781      8.14908        -0.000515      0.000109      0.001873
     -1.84776     -0.26938      8.20623        -0.000035      0.000718      0.002258
     -1.84729     -0.32955     11.35937         0.001274     -0.000262     -0.000105
     -0.64759      5.03042      6.36343         0.001547     -0.001598     -0.000266
     -0.59987      1.97355      6.46664         0.004027     -0.002862      0.002319
     -0.55623      1.98184      3.34716         0.004523     -0.001286     -0.002284
      0.73303     -1.93858      8.23254         0.000364     -0.001201      0.000438
      0.76556     -1.94315     11.44933         0.001228     -0.001208     -0.000068
      0.92458     -4.99015      8.31711         0.001869     -0.000655      0.001274
      2.12889      0.27307      3.36223         0.001730      0.001365     -0.001970
      4.97393      1.88229      6.45353         0.001652     -0.000925      0.000203
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27930842 eV

  ML energy  without entropy=     -320.27930842  ML energy(sigma->0) =     -320.27930842

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.23503509 E(eV): -.32027931E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1276  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87679   -14.75872   -12.14745     0.27939    -0.40276     0.27457
  in kB     -27.63324   -29.38945   -24.18956     0.55636    -0.80202     0.54676
  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.   -27.633     -29.389     -24.190       0.556      -0.802       0.547
  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)
 -----------------------------------------------------------------------------------
      2.15380      0.27600      6.57297         0.002199     -0.000521      0.002074
     -4.29381      2.29096      9.12076         0.000410     -0.009451     -0.009696
      1.05980     -1.74043      4.83013        -0.024429      0.017949     -0.001311
      0.06196     -1.43552      5.17364        -0.005147      0.009285     -0.001644
      1.01794     -2.15033      3.81509        -0.006359      0.003838     -0.000150
      1.50143     -2.47059      5.51729        -0.009926      0.003010      0.000600
     -5.05189     -1.76030      9.70852        -0.001653      0.000238      0.000528
     -4.19059     -3.36820      7.79642         0.000070      0.000299      0.001036
     -3.33246     -0.84820      7.89754        -0.000266      0.000289      0.002549
     -1.68093      0.08856      9.79258         0.000940      0.002221      0.000625
     -1.71584      1.33449      2.42930         0.000240     -0.000032      0.001282
     -1.66110      1.08882      7.33957        -0.000119     -0.001295     -0.001310
     -1.04291      1.89354      4.89205         0.008058     -0.006048     -0.000077
     -0.79372      3.52874      6.95399         0.000479     -0.001266     -0.001761
     -0.74278     -1.38130      7.76789        -0.000308     -0.000464      0.002760
     -0.51535     -1.06098     11.93799         0.000638     -0.000664     -0.000626
     -4.59234      1.48410      9.87846         0.007280     -0.002971      0.000352
      0.78254     -3.49164      7.71628        -0.001185     -0.000837      0.000176
      0.87548      5.52801      6.61209         0.001281     -0.001133     -0.002373
      0.79580      1.11540      3.10709         0.002657      0.001344     -0.008383
      0.86073     -1.86417      9.84265         0.002279     -0.001007      0.000104
      0.91140      1.47208      6.64437         0.001993     -0.000036      0.007801
      1.55036     -4.91577      9.80818         0.001861      0.000275      0.000491
      1.91751     -1.09662      7.57011         0.000192     -0.002099     -0.001485
      1.94172     -0.54251      4.84818        -0.005498      0.004072     -0.000250
     -2.11576      1.01822     12.22491         0.000363     -0.001056      0.000991
     -5.83183     -1.32020      7.21973         0.000460     -0.000252      0.000099
     -1.68500      6.00453      7.15669         0.002162     -0.001969      0.002201
      3.40927      1.22026      3.51558         0.001654     -0.001221      0.002416
      3.73582      0.89446      6.56907         0.001926     -0.002028     -0.000782
      4.57395      3.38391      6.99627         0.000071     -0.000672      0.000100
     -4.59705     -1.82781      8.14909        -0.000515      0.000108      0.001874
     -1.84776     -0.26937      8.20625        -0.000036      0.000720      0.002259
     -1.84728     -0.32955     11.35937         0.001273     -0.000259     -0.000105
     -0.64758      5.03040      6.36343         0.001547     -0.001597     -0.000267
     -0.59983      1.97352      6.46667         0.004028     -0.002864      0.002319
     -0.55618      1.98183      3.34714         0.004525     -0.001290     -0.002287
      0.73303     -1.93859      8.23254         0.000367     -0.001198      0.000439
      0.76557     -1.94316     11.44933         0.001230     -0.001206     -0.000069
      0.92460     -4.99016      8.31712         0.001872     -0.000654      0.001273
      2.12891      0.27309      3.36221         0.001732      0.001367     -0.001974
      4.97394      1.88228      6.45354         0.001654     -0.000924      0.000203
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27936420 eV

  ML energy  without entropy=     -320.27936420  ML energy(sigma->0) =     -320.27936420

      MLFF:  cpu time      0.0101: real time      0.0224
     LOOP+:  cpu time      0.0101: real time      0.0224

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.23667321 E(eV): -.32027936E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1277  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87580   -14.75787   -12.14613     0.27875    -0.40236     0.27397
  in kB     -27.63128   -29.38776   -24.18693     0.55509    -0.80123     0.54556
  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.   -27.631     -29.388     -24.187       0.555      -0.801       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)
 -----------------------------------------------------------------------------------
      2.15382      0.27600      6.57299         0.002202     -0.000518      0.002075
     -4.29380      2.29076      9.12055         0.000399     -0.009476     -0.009699
      1.05928     -1.74004      4.83011        -0.024429      0.017965     -0.001306
      0.06152     -1.43473      5.17350        -0.005146      0.009291     -0.001646
      1.01739     -2.15000      3.81508        -0.006357      0.003839     -0.000147
      1.50058     -2.47033      5.51734        -0.009928      0.003017      0.000604
     -5.05192     -1.76030      9.70853        -0.001653      0.000243      0.000529
     -4.19059     -3.36820      7.79643         0.000068      0.000298      0.001038
     -3.33247     -0.84820      7.89758        -0.000265      0.000285      0.002547
     -1.68091      0.08859      9.79259         0.000936      0.002224      0.000625
     -1.71584      1.33449      2.42932         0.000240     -0.000034      0.001281
     -1.66110      1.08879      7.33954        -0.000119     -0.001296     -0.001312
     -1.04278      1.89345      4.89205         0.008062     -0.006057     -0.000077
     -0.79371      3.52872      6.95396         0.000479     -0.001267     -0.001766
     -0.74279     -1.38131      7.76793        -0.000307     -0.000462      0.002763
     -0.51534     -1.06099     11.93798         0.000637     -0.000664     -0.000629
     -4.59222      1.48405      9.87846         0.007268     -0.002990      0.000360
      0.78252     -3.49165      7.71628        -0.001184     -0.000836      0.000176
      0.87550      5.52799      6.61205         0.001279     -0.001130     -0.002372
      0.79585      1.11542      3.10696         0.002659      0.001345     -0.008389
      0.86077     -1.86419      9.84265         0.002283     -0.001005      0.000104
      0.91143      1.47208      6.64450         0.001992     -0.000037      0.007805
      1.55039     -4.91577      9.80819         0.001862      0.000274      0.000490
      1.91752     -1.09666      7.57009         0.000193     -0.002098     -0.001486
      1.94163     -0.54245      4.84818        -0.005500      0.004077     -0.000249
     -2.11575      1.01820     12.22492         0.000366     -0.001054      0.000991
     -5.83182     -1.32021      7.21973         0.000460     -0.000251      0.000099
     -1.68497      6.00450      7.15673         0.002160     -0.001974      0.002205
      3.40930      1.22024      3.51562         0.001656     -0.001221      0.002411
      3.73585      0.89443      6.56906         0.001927     -0.002026     -0.000781
      4.57395      3.38390      6.99627         0.000072     -0.000671      0.000099
     -4.59705     -1.82780      8.14911        -0.000516      0.000108      0.001875
     -1.84776     -0.26936      8.20627        -0.000037      0.000721      0.002259
     -1.84727     -0.32955     11.35937         0.001272     -0.000256     -0.000106
     -0.64756      5.03039      6.36343         0.001546     -0.001596     -0.000267
     -0.59980      1.97349      6.46669         0.004029     -0.002866      0.002319
     -0.55614      1.98182      3.34712         0.004528     -0.001294     -0.002290
      0.73304     -1.93860      8.23254         0.000369     -0.001196      0.000439
      0.76558     -1.94317     11.44933         0.001232     -0.001204     -0.000070
      0.92462     -4.99016      8.31713         0.001874     -0.000652      0.001272
      2.12892      0.27310      3.36219         0.001733      0.001368     -0.001977
      4.97396      1.88227      6.45354         0.001656     -0.000922      0.000203
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27942001 eV

  ML energy  without entropy=     -320.27942001  ML energy(sigma->0) =     -320.27942001

      MLFF:  cpu time      0.0113: real time      0.0121
     LOOP+:  cpu time      0.0113: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.23831137 E(eV): -.32027942E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1278  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87482   -14.75701   -12.14481     0.27812    -0.40197     0.27336
  in kB     -27.62932   -29.38605   -24.18431     0.55383    -0.80045     0.54435
  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.   -27.629     -29.386     -24.184       0.554      -0.800       0.544
  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)
 -----------------------------------------------------------------------------------
      2.15384      0.27599      6.57301         0.002204     -0.000514      0.002076
     -4.29379      2.29056      9.12035         0.000388     -0.009502     -0.009701
      1.05876     -1.73966      4.83008        -0.024428      0.017979     -0.001302
      0.06107     -1.43393      5.17336        -0.005144      0.009296     -0.001649
      1.01684     -2.14967      3.81507        -0.006355      0.003839     -0.000145
      1.49973     -2.47008      5.51739        -0.009930      0.003024      0.000609
     -5.05194     -1.76030      9.70854        -0.001653      0.000247      0.000529
     -4.19059     -3.36819      7.79645         0.000065      0.000297      0.001040
     -3.33247     -0.84819      7.89762        -0.000264      0.000282      0.002546
     -1.68090      0.08863      9.79260         0.000931      0.002227      0.000625
     -1.71583      1.33449      2.42934         0.000240     -0.000035      0.001281
     -1.66110      1.08877      7.33952        -0.000120     -0.001297     -0.001313
     -1.04265      1.89335      4.89205         0.008067     -0.006065     -0.000077
     -0.79371      3.52870      6.95393         0.000480     -0.001267     -0.001771
     -0.74279     -1.38132      7.76798        -0.000306     -0.000461      0.002766
     -0.51533     -1.06100     11.93797         0.000637     -0.000665     -0.000632
     -4.59210      1.48401      9.87847         0.007256     -0.003009      0.000368
      0.78250     -3.49166      7.71629        -0.001182     -0.000835      0.000177
      0.87552      5.52797      6.61201         0.001278     -0.001127     -0.002370
      0.79589      1.11544      3.10682         0.002660      0.001346     -0.008395
      0.86080     -1.86420      9.84266         0.002287     -0.001004      0.000103
      0.91147      1.47208      6.64462         0.001991     -0.000037      0.007809
      1.55042     -4.91577      9.80820         0.001862      0.000274      0.000490
      1.91752     -1.09669      7.57006         0.000194     -0.002097     -0.001487
      1.94154     -0.54238      4.84817        -0.005502      0.004083     -0.000249
     -2.11575      1.01818     12.22494         0.000369     -0.001053      0.000991
     -5.83182     -1.32021      7.21973         0.000460     -0.000250      0.000100
     -1.68493      6.00447      7.15676         0.002158     -0.001979      0.002208
      3.40933      1.22022      3.51566         0.001657     -0.001220      0.002406
      3.73588      0.89439      6.56905         0.001927     -0.002024     -0.000781
      4.57396      3.38389      6.99628         0.000074     -0.000670      0.000098
     -4.59706     -1.82780      8.14913        -0.000517      0.000107      0.001876
     -1.84776     -0.26936      8.20629        -0.000039      0.000723      0.002259
     -1.84726     -0.32955     11.35936         0.001271     -0.000254     -0.000106
     -0.64755      5.03037      6.36343         0.001546     -0.001595     -0.000267
     -0.59976      1.97347      6.46671         0.004031     -0.002868      0.002319
     -0.55610      1.98181      3.34710         0.004530     -0.001299     -0.002292
      0.73304     -1.93861      8.23255         0.000371     -0.001193      0.000439
      0.76559     -1.94318     11.44933         0.001234     -0.001202     -0.000071
      0.92463     -4.99017      8.31714         0.001877     -0.000651      0.001271
      2.12894      0.27311      3.36218         0.001735      0.001370     -0.001981
      4.97397      1.88226      6.45354         0.001658     -0.000920      0.000202
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27947585 eV

  ML energy  without entropy=     -320.27947585  ML energy(sigma->0) =     -320.27947585

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.23994958 E(eV): -.32027948E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1279  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87385   -14.75614   -12.14349     0.27749    -0.40157     0.27276
  in kB     -27.62739   -29.38433   -24.18168     0.55257    -0.79966     0.54316
  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.   -27.627     -29.384     -24.182       0.552      -0.800       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)
 -----------------------------------------------------------------------------------
      2.15387      0.27599      6.57303         0.002206     -0.000511      0.002076
     -4.29378      2.29036      9.12014         0.000377     -0.009528     -0.009703
      1.05823     -1.73928      4.83005        -0.024428      0.017992     -0.001297
      0.06063     -1.43314      5.17322        -0.005143      0.009302     -0.001651
      1.01629     -2.14934      3.81505        -0.006350      0.003840     -0.000143
      1.49888     -2.46982      5.51744        -0.009933      0.003031      0.000613
     -5.05197     -1.76029      9.70854        -0.001652      0.000251      0.000529
     -4.19059     -3.36819      7.79647         0.000062      0.000296      0.001042
     -3.33248     -0.84819      7.89766        -0.000263      0.000280      0.002545
     -1.68088      0.08866      9.79261         0.000927      0.002230      0.000625
     -1.71583      1.33449      2.42936         0.000240     -0.000036      0.001280
     -1.66110      1.08875      7.33950        -0.000121     -0.001298     -0.001315
     -1.04252      1.89325      4.89205         0.008072     -0.006074     -0.000078
     -0.79370      3.52868      6.95391         0.000481     -0.001268     -0.001775
     -0.74280     -1.38132      7.76802        -0.000305     -0.000459      0.002769
     -0.51532     -1.06101     11.93796         0.000636     -0.000665     -0.000635
     -4.59199      1.48396      9.87847         0.007244     -0.003029      0.000375
      0.78248     -3.49168      7.71629        -0.001180     -0.000833      0.000177
      0.87554      5.52795      6.61197         0.001276     -0.001124     -0.002369
      0.79593      1.11547      3.10669         0.002662      0.001346     -0.008401
      0.86084     -1.86422      9.84266         0.002291     -0.001002      0.000103
      0.91150      1.47207      6.64475         0.001991     -0.000038      0.007813
      1.55045     -4.91576      9.80821         0.001862      0.000273      0.000490
      1.91752     -1.09672      7.57004         0.000195     -0.002096     -0.001487
      1.94145     -0.54232      4.84817        -0.005503      0.004088     -0.000248
     -2.11574      1.01817     12.22496         0.000372     -0.001051      0.000992
     -5.83181     -1.32022      7.21973         0.000461     -0.000248      0.000101
     -1.68490      6.00444      7.15680         0.002156     -0.001984      0.002212
      3.40935      1.22020      3.51570         0.001659     -0.001220      0.002401
      3.73591      0.89436      6.56904         0.001927     -0.002022     -0.000780
      4.57396      3.38388      6.99628         0.000075     -0.000669      0.000098
     -4.59706     -1.82780      8.14915        -0.000517      0.000107      0.001877
     -1.84776     -0.26935      8.20632        -0.000040      0.000724      0.002260
     -1.84725     -0.32956     11.35936         0.001270     -0.000251     -0.000107
     -0.64754      5.03036      6.36342         0.001545     -0.001594     -0.000267
     -0.59972      1.97344      6.46673         0.004032     -0.002870      0.002318
     -0.55606      1.98180      3.34708         0.004532     -0.001303     -0.002294
      0.73304     -1.93862      8.23255         0.000373     -0.001191      0.000439
      0.76560     -1.94319     11.44933         0.001233     -0.001201     -0.000072
      0.92465     -4.99018      8.31715         0.001880     -0.000649      0.001270
      2.12895      0.27312      3.36216         0.001736      0.001371     -0.001985
      4.97399      1.88225      6.45354         0.001660     -0.000919      0.000202
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27953171 eV

  ML energy  without entropy=     -320.27953171  ML energy(sigma->0) =     -320.27953171

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.24158784 E(eV): -.32027953E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1280  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87286   -14.75528   -12.14216     0.27685    -0.40118     0.27216
  in kB     -27.62542   -29.38260   -24.17904     0.55131    -0.79888     0.54195
  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.   -27.625     -29.383     -24.179       0.551      -0.799       0.542
  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)
 -----------------------------------------------------------------------------------
      2.15389      0.27598      6.57305         0.002208     -0.000508      0.002077
     -4.29377      2.29016      9.11993         0.000366     -0.009553     -0.009706
      1.05771     -1.73889      4.83002        -0.024427      0.018006     -0.001293
      0.06019     -1.43234      5.17308        -0.005142      0.009307     -0.001654
      1.01575     -2.14901      3.81504        -0.006348      0.003841     -0.000141
      1.49802     -2.46956      5.51749        -0.009936      0.003039      0.000617
     -5.05200     -1.76029      9.70855        -0.001652      0.000256      0.000529
     -4.19058     -3.36818      7.79648         0.000059      0.000295      0.001044
     -3.33248     -0.84818      7.89770        -0.000262      0.000277      0.002543
     -1.68086      0.08870      9.79262         0.000923      0.002234      0.000625
     -1.71583      1.33449      2.42938         0.000240     -0.000037      0.001280
     -1.66110      1.08873      7.33948        -0.000122     -0.001299     -0.001317
     -1.04239      1.89316      4.89205         0.008077     -0.006083     -0.000078
     -0.79369      3.52866      6.95388         0.000482     -0.001268     -0.001780
     -0.74280     -1.38133      7.76807        -0.000304     -0.000458      0.002772
     -0.51531     -1.06103     11.93795         0.000635     -0.000665     -0.000638
     -4.59187      1.48391      9.87848         0.007232     -0.003048      0.000383
      0.78246     -3.49169      7.71629        -0.001179     -0.000832      0.000177
      0.87556      5.52793      6.61193         0.001275     -0.001121     -0.002367
      0.79597      1.11549      3.10655         0.002664      0.001347     -0.008407
      0.86088     -1.86424      9.84266         0.002295     -0.001001      0.000103
      0.91153      1.47207      6.64487         0.001990     -0.000038      0.007817
      1.55048     -4.91576      9.80822         0.001862      0.000272      0.000490
      1.91753     -1.09676      7.57002         0.000196     -0.002095     -0.001488
      1.94136     -0.54225      4.84817        -0.005505      0.004094     -0.000248
     -2.11574      1.01815     12.22497         0.000375     -0.001049      0.000992
     -5.83180     -1.32022      7.21974         0.000461     -0.000247      0.000101
     -1.68486      6.00441      7.15683         0.002154     -0.001989      0.002216
      3.40938      1.22018      3.51574         0.001660     -0.001220      0.002397
      3.73595      0.89433      6.56902         0.001928     -0.002020     -0.000779
      4.57396      3.38387      6.99628         0.000076     -0.000668      0.000097
     -4.59707     -1.82780      8.14916        -0.000518      0.000107      0.001878
     -1.84776     -0.26934      8.20634        -0.000041      0.000725      0.002260
     -1.84723     -0.32956     11.35936         0.001269     -0.000248     -0.000107
     -0.64752      5.03035      6.36342         0.001545     -0.001593     -0.000267
     -0.59969      1.97341      6.46675         0.004034     -0.002873      0.002318
     -0.55602      1.98178      3.34706         0.004534     -0.001307     -0.002296
      0.73305     -1.93863      8.23256         0.000375     -0.001189      0.000439
      0.76561     -1.94320     11.44933         0.001236     -0.001199     -0.000073
      0.92467     -4.99018      8.31717         0.001882     -0.000648      0.001269
      2.12897      0.27314      3.36214         0.001738      0.001372     -0.001988
      4.97400      1.88224      6.45354         0.001662     -0.000917      0.000202
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27958759 eV

  ML energy  without entropy=     -320.27958759  ML energy(sigma->0) =     -320.27958759

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.24322614 E(eV): -.32027959E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1281  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87187   -14.75441   -12.14084     0.27622    -0.40078     0.27155
  in kB     -27.62344   -29.38088   -24.17639     0.55005    -0.79809     0.54075
  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.   -27.623     -29.381     -24.176       0.550      -0.798       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)
 -----------------------------------------------------------------------------------
      2.15391      0.27598      6.57307         0.002209     -0.000504      0.002078
     -4.29376      2.28996      9.11972         0.000355     -0.009579     -0.009708
      1.05718     -1.73851      4.82999        -0.024426      0.018020     -0.001289
      0.05975     -1.43154      5.17294        -0.005140      0.009313     -0.001656
      1.01520     -2.14868      3.81503        -0.006346      0.003841     -0.000139
      1.49717     -2.46931      5.51754        -0.009938      0.003046      0.000622
     -5.05202     -1.76029      9.70856        -0.001652      0.000260      0.000529
     -4.19058     -3.36818      7.79650         0.000057      0.000294      0.001046
     -3.33249     -0.84818      7.89774        -0.000261      0.000275      0.002542
     -1.68085      0.08874      9.79263         0.000919      0.002237      0.000625
     -1.71582      1.33449      2.42940         0.000241     -0.000038      0.001279
     -1.66111      1.08871      7.33946        -0.000122     -0.001299     -0.001318
     -1.04226      1.89306      4.89205         0.008082     -0.006092     -0.000079
     -0.79368      3.52864      6.95385         0.000482     -0.001269     -0.001784
     -0.74281     -1.38134      7.76811        -0.000302     -0.000456      0.002775
     -0.51530     -1.06104     11.93794         0.000635     -0.000666     -0.000640
     -4.59175      1.48387      9.87849         0.007220     -0.003068      0.000390
      0.78244     -3.49171      7.71629        -0.001177     -0.000831      0.000178
      0.87558      5.52791      6.61189         0.001274     -0.001118     -0.002366
      0.79602      1.11551      3.10642         0.002666      0.001348     -0.008413
      0.86091     -1.86425      9.84266         0.002299     -0.000999      0.000103
      0.91156      1.47207      6.64500         0.001989     -0.000039      0.007822
      1.55051     -4.91575      9.80822         0.001863      0.000272      0.000489
      1.91753     -1.09679      7.56999         0.000197     -0.002093     -0.001488
      1.94127     -0.54219      4.84816        -0.005507      0.004099     -0.000247
     -2.11573      1.01813     12.22499         0.000379     -0.001047      0.000992
     -5.83179     -1.32022      7.21974         0.000461     -0.000246      0.000102
     -1.68483      6.00438      7.15687         0.002152     -0.001994      0.002220
      3.40941      1.22016      3.51578         0.001662     -0.001219      0.002392
      3.73598      0.89429      6.56901         0.001928     -0.002018     -0.000778
      4.57396      3.38386      6.99628         0.000078     -0.000667      0.000096
     -4.59707     -1.82780      8.14918        -0.000519      0.000106      0.001879
     -1.84776     -0.26934      8.20636        -0.000042      0.000727      0.002260
     -1.84722     -0.32956     11.35936         0.001268     -0.000246     -0.000108
     -0.64751      5.03033      6.36342         0.001544     -0.001591     -0.000268
     -0.59965      1.97339      6.46677         0.004035     -0.002875      0.002318
     -0.55598      1.98177      3.34704         0.004536     -0.001311     -0.002298
      0.73305     -1.93864      8.23256         0.000378     -0.001186      0.000439
      0.76562     -1.94321     11.44933         0.001238     -0.001197     -0.000074
      0.92468     -4.99019      8.31718         0.001885     -0.000647      0.001268
      2.12899      0.27315      3.36212         0.001740      0.001374     -0.001992
      4.97402      1.88224      6.45355         0.001664     -0.000915      0.000202
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27964350 eV

  ML energy  without entropy=     -320.27964350  ML energy(sigma->0) =     -320.27964350

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.24486449 E(eV): -.32027964E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1282  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.87087   -14.75354   -12.13951     0.27559    -0.40039     0.27095
  in kB     -27.62147   -29.37914   -24.17374     0.54879    -0.79730     0.53955
  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.   -27.621     -29.379     -24.174       0.549      -0.797       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)
 -----------------------------------------------------------------------------------
      2.15393      0.27597      6.57309         0.002211     -0.000501      0.002079
     -4.29375      2.28976      9.11951         0.000344     -0.009604     -0.009710
      1.05666     -1.73812      4.82996        -0.024426      0.018033     -0.001286
      0.05930     -1.43075      5.17280        -0.005139      0.009318     -0.001659
      1.01465     -2.14835      3.81501        -0.006344      0.003842     -0.000138
      1.49632     -2.46905      5.51759        -0.009941      0.003053      0.000626
     -5.05205     -1.76028      9.70857        -0.001651      0.000265      0.000529
     -4.19058     -3.36817      7.79652         0.000054      0.000293      0.001048
     -3.33249     -0.84817      7.89778        -0.000260      0.000273      0.002540
     -1.68083      0.08877      9.79264         0.000915      0.002240      0.000625
     -1.71582      1.33449      2.42942         0.000241     -0.000039      0.001279
     -1.66111      1.08869      7.33944        -0.000123     -0.001300     -0.001320
     -1.04213      1.89296      4.89205         0.008087     -0.006100     -0.000080
     -0.79368      3.52862      6.95382         0.000483     -0.001270     -0.001789
     -0.74281     -1.38135      7.76815        -0.000301     -0.000455      0.002778
     -0.51529     -1.06105     11.93793         0.000634     -0.000666     -0.000643
     -4.59163      1.48382      9.87849         0.007208     -0.003088      0.000398
      0.78242     -3.49172      7.71630        -0.001175     -0.000829      0.000178
      0.87560      5.52790      6.61186         0.001272     -0.001115     -0.002364
      0.79606      1.11553      3.10628         0.002668      0.001349     -0.008419
      0.86095     -1.86427      9.84266         0.002302     -0.000998      0.000102
      0.91159      1.47207      6.64512         0.001989     -0.000040      0.007826
      1.55054     -4.91575      9.80823         0.001863      0.000271      0.000489
      1.91753     -1.09683      7.56997         0.000198     -0.002092     -0.001489
      1.94118     -0.54212      4.84816        -0.005509      0.004105     -0.000247
     -2.11572      1.01812     12.22500         0.000382     -0.001046      0.000992
     -5.83179     -1.32023      7.21974         0.000461     -0.000245      0.000103
     -1.68479      6.00434      7.15690         0.002150     -0.001999      0.002225
      3.40943      1.22014      3.51582         0.001663     -0.001219      0.002387
      3.73601      0.89426      6.56900         0.001929     -0.002016     -0.000777
      4.57396      3.38384      6.99628         0.000079     -0.000666      0.000095
     -4.59708     -1.82780      8.14920        -0.000519      0.000106      0.001880
     -1.84776     -0.26933      8.20638        -0.000044      0.000728      0.002261
     -1.84721     -0.32956     11.35936         0.001267     -0.000243     -0.000108
     -0.64749      5.03032      6.36342         0.001544     -0.001590     -0.000268
     -0.59961      1.97336      6.46679         0.004036     -0.002877      0.002317
     -0.55594      1.98176      3.34702         0.004538     -0.001315     -0.002300
      0.73305     -1.93865      8.23256         0.000380     -0.001184      0.000440
      0.76564     -1.94322     11.44933         0.001240     -0.001195     -0.000075
      0.92470     -4.99019      8.31719         0.001888     -0.000646      0.001267
      2.12900      0.27316      3.36210         0.001741      0.001375     -0.001995
      4.97403      1.88223      6.45355         0.001666     -0.000913      0.000201
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27969944 eV

  ML energy  without entropy=     -320.27969944  ML energy(sigma->0) =     -320.27969944

      MLFF:  cpu time      0.0098: real time      0.0149
     LOOP+:  cpu time      0.0098: real time      0.0149

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.24650289 E(eV): -.32027970E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1283  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86988   -14.75266   -12.13817     0.27496    -0.39999     0.27034
  in kB     -27.61948   -29.37740   -24.17109     0.54753    -0.79651     0.53834
  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.   -27.619     -29.377     -24.171       0.547      -0.797       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)
 -----------------------------------------------------------------------------------
      2.15395      0.27597      6.57311         0.002213     -0.000497      0.002081
     -4.29374      2.28955      9.11931         0.000332     -0.009630     -0.009712
      1.05614     -1.73774      4.82993        -0.024425      0.018047     -0.001283
      0.05886     -1.42995      5.17266        -0.005137      0.009323     -0.001661
      1.01411     -2.14802      3.81500        -0.006342      0.003843     -0.000136
      1.49547     -2.46879      5.51765        -0.009943      0.003060      0.000631
     -5.05208     -1.76028      9.70858        -0.001651      0.000269      0.000529
     -4.19058     -3.36817      7.79653         0.000051      0.000292      0.001051
     -3.33249     -0.84817      7.89782        -0.000259      0.000270      0.002539
     -1.68082      0.08881      9.79265         0.000911      0.002243      0.000625
     -1.71581      1.33449      2.42944         0.000242     -0.000040      0.001278
     -1.66111      1.08867      7.33942        -0.000124     -0.001300     -0.001322
     -1.04200      1.89286      4.89205         0.008092     -0.006109     -0.000081
     -0.79367      3.52860      6.95379         0.000483     -0.001270     -0.001793
     -0.74282     -1.38135      7.76820        -0.000300     -0.000453      0.002780
     -0.51528     -1.06106     11.93792         0.000633     -0.000666     -0.000646
     -4.59152      1.48377      9.87850         0.007196     -0.003108      0.000405
      0.78240     -3.49173      7.71630        -0.001173     -0.000828      0.000178
      0.87563      5.52788      6.61182         0.001271     -0.001112     -0.002363
      0.79610      1.11555      3.10615         0.002670      0.001350     -0.008425
      0.86099     -1.86428      9.84266         0.002306     -0.000996      0.000102
      0.91163      1.47207      6.64525         0.001989     -0.000041      0.007830
      1.55057     -4.91574      9.80824         0.001863      0.000271      0.000489
      1.91754     -1.09686      7.56994         0.000199     -0.002091     -0.001489
      1.94110     -0.54206      4.84815        -0.005511      0.004110     -0.000246
     -2.11572      1.01810     12.22502         0.000385     -0.001044      0.000992
     -5.83178     -1.32023      7.21974         0.000461     -0.000244      0.000104
     -1.68476      6.00431      7.15694         0.002148     -0.002004      0.002229
      3.40946      1.22012      3.51585         0.001665     -0.001219      0.002382
      3.73604      0.89423      6.56899         0.001929     -0.002015     -0.000776
      4.57396      3.38383      6.99628         0.000080     -0.000665      0.000094
     -4.59708     -1.82780      8.14921        -0.000520      0.000106      0.001881
     -1.84776     -0.26932      8.20640        -0.000045      0.000729      0.002261
     -1.84720     -0.32957     11.35936         0.001266     -0.000240     -0.000109
     -0.64748      5.03030      6.36341         0.001543     -0.001588     -0.000268
     -0.59957      1.97334      6.46681         0.004038     -0.002879      0.002317
     -0.55589      1.98175      3.34700         0.004540     -0.001320     -0.002302
      0.73306     -1.93866      8.23257         0.000382     -0.001181      0.000440
      0.76565     -1.94323     11.44933         0.001242     -0.001193     -0.000076
      0.92472     -4.99020      8.31720         0.001890     -0.000644      0.001266
      2.12902      0.27317      3.36208         0.001743      0.001376     -0.001998
      4.97405      1.88222      6.45355         0.001667     -0.000912      0.000201
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27975540 eV

  ML energy  without entropy=     -320.27975540  ML energy(sigma->0) =     -320.27975540

      MLFF:  cpu time      0.0101: real time      0.0147
     LOOP+:  cpu time      0.0101: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.24814133 E(eV): -.32027976E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1284  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86895   -14.75179   -12.13688     0.27432    -0.39960     0.26968
  in kB     -27.61765   -29.37566   -24.16852     0.54626    -0.79573     0.53703
  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.   -27.617     -29.376     -24.168       0.546      -0.796       0.537
  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)
 -----------------------------------------------------------------------------------
      2.15397      0.27596      6.57313         0.002215     -0.000494      0.002082
     -4.29373      2.28935      9.11910         0.000321     -0.009656     -0.009714
      1.05561     -1.73735      4.82991        -0.024425      0.018061     -0.001279
      0.05842     -1.42915      5.17252        -0.005136      0.009328     -0.001664
      1.01356     -2.14769      3.81499        -0.006341      0.003843     -0.000134
      1.49462     -2.46853      5.51770        -0.009945      0.003067      0.000635
     -5.05210     -1.76027      9.70859        -0.001651      0.000274      0.000530
     -4.19058     -3.36816      7.79655         0.000048      0.000291      0.001053
     -3.33250     -0.84816      7.89786        -0.000258      0.000268      0.002537
     -1.68080      0.08884      9.79266         0.000907      0.002246      0.000625
     -1.71581      1.33449      2.42946         0.000242     -0.000041      0.001278
     -1.66111      1.08865      7.33940        -0.000125     -0.001301     -0.001323
     -1.04187      1.89277      4.89204         0.008097     -0.006118     -0.000081
     -0.79366      3.52858      6.95376         0.000484     -0.001271     -0.001797
     -0.74282     -1.38136      7.76824        -0.000299     -0.000452      0.002783
     -0.51527     -1.06107     11.93791         0.000633     -0.000667     -0.000649
     -4.59140      1.48372      9.87850         0.007184     -0.003128      0.000413
      0.78238     -3.49175      7.71630        -0.001172     -0.000827      0.000179
      0.87565      5.52786      6.61178         0.001270     -0.001109     -0.002361
      0.79614      1.11557      3.10601         0.002672      0.001350     -0.008431
      0.86102     -1.86430      9.84267         0.002310     -0.000995      0.000102
      0.91166      1.47207      6.64537         0.002000     -0.000040      0.007843
      1.55060     -4.91574      9.80825         0.001863      0.000270      0.000489
      1.91754     -1.09689      7.56992         0.000200     -0.002090     -0.001490
      1.94101     -0.54199      4.84815        -0.005513      0.004116     -0.000246
     -2.11571      1.01808     12.22503         0.000388     -0.001042      0.000992
     -5.83177     -1.32024      7.21974         0.000461     -0.000242      0.000104
     -1.68472      6.00428      7.15697         0.002146     -0.002009      0.002233
      3.40949      1.22010      3.51589         0.001666     -0.001219      0.002378
      3.73607      0.89420      6.56897         0.001930     -0.002013     -0.000776
      4.57396      3.38382      6.99629         0.000082     -0.000664      0.000094
     -4.59709     -1.82780      8.14923        -0.000520      0.000105      0.001882
     -1.84776     -0.26932      8.20642        -0.000046      0.000730      0.002262
     -1.84719     -0.32957     11.35936         0.001265     -0.000238     -0.000110
     -0.64746      5.03029      6.36341         0.001543     -0.001586     -0.000268
     -0.59954      1.97331      6.46684         0.004027     -0.002881      0.002308
     -0.55585      1.98174      3.34697         0.004543     -0.001324     -0.002304
      0.73306     -1.93867      8.23257         0.000385     -0.001179      0.000440
      0.76566     -1.94325     11.44933         0.001244     -0.001191     -0.000077
      0.92474     -4.99021      8.31721         0.001893     -0.000643      0.001264
      2.12903      0.27319      3.36207         0.001744      0.001378     -0.002001
      4.97406      1.88221      6.45355         0.001669     -0.000910      0.000201
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27981139 eV

  ML energy  without entropy=     -320.27981139  ML energy(sigma->0) =     -320.27981139

      MLFF:  cpu time      0.0106: real time      0.0127
     LOOP+:  cpu time      0.0106: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.24977981 E(eV): -.32027981E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1285  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86796   -14.75091   -12.13554     0.27369    -0.39920     0.26908
  in kB     -27.61566   -29.37391   -24.16585     0.54501    -0.79494     0.53583
  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.   -27.616     -29.374     -24.166       0.545      -0.795       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)
 -----------------------------------------------------------------------------------
      2.15399      0.27596      6.57315         0.002217     -0.000490      0.002083
     -4.29373      2.28915      9.11889         0.000309     -0.009681     -0.009715
      1.05509     -1.73697      4.82988        -0.024424      0.018075     -0.001276
      0.05798     -1.42836      5.17237        -0.005135      0.009333     -0.001666
      1.01302     -2.14736      3.81497        -0.006339      0.003844     -0.000133
      1.49376     -2.46827      5.51775        -0.009947      0.003073      0.000638
     -5.05213     -1.76027      9.70860        -0.001650      0.000279      0.000530
     -4.19058     -3.36816      7.79657         0.000045      0.000290      0.001055
     -3.33250     -0.84816      7.89790        -0.000257      0.000265      0.002536
     -1.68079      0.08888      9.79267         0.000902      0.002249      0.000624
     -1.71581      1.33449      2.42948         0.000242     -0.000042      0.001277
     -1.66111      1.08863      7.33938        -0.000125     -0.001301     -0.001325
     -1.04174      1.89267      4.89204         0.008102     -0.006126     -0.000083
     -0.79365      3.52856      6.95374         0.000484     -0.001272     -0.001802
     -0.74283     -1.38137      7.76829        -0.000298     -0.000451      0.002786
     -0.51526     -1.06108     11.93790         0.000632     -0.000667     -0.000652
     -4.59128      1.48367      9.87851         0.007172     -0.003149      0.000420
      0.78236     -3.49176      7.71631        -0.001170     -0.000825      0.000179
      0.87567      5.52784      6.61174         0.001268     -0.001106     -0.002359
      0.79619      1.11560      3.10588         0.002674      0.001351     -0.008437
      0.86106     -1.86432      9.84267         0.002314     -0.000994      0.000102
      0.91169      1.47207      6.64550         0.001998     -0.000040      0.007847
      1.55063     -4.91574      9.80825         0.001864      0.000270      0.000489
      1.91754     -1.09693      7.56990         0.000201     -0.002089     -0.001490
      1.94092     -0.54192      4.84815        -0.005515      0.004121     -0.000246
     -2.11571      1.01806     12.22505         0.000391     -0.001040      0.000993
     -5.83177     -1.32024      7.21974         0.000462     -0.000241      0.000105
     -1.68469      6.00425      7.15701         0.002144     -0.002014      0.002237
      3.40951      1.22008      3.51593         0.001668     -0.001218      0.002373
      3.73610      0.89416      6.56896         0.001931     -0.002011     -0.000775
      4.57396      3.38381      6.99629         0.000083     -0.000663      0.000093
     -4.59709     -1.82780      8.14925        -0.000521      0.000105      0.001882
     -1.84776     -0.26931      8.20644        -0.000047      0.000731      0.002262
     -1.84718     -0.32957     11.35936         0.001264     -0.000235     -0.000110
     -0.64745      5.03027      6.36341         0.001542     -0.001584     -0.000269
     -0.59950      1.97328      6.46686         0.004030     -0.002883      0.002309
     -0.55581      1.98172      3.34695         0.004545     -0.001328     -0.002306
      0.73306     -1.93869      8.23258         0.000387     -0.001176      0.000441
      0.76567     -1.94326     11.44933         0.001246     -0.001189     -0.000079
      0.92475     -4.99021      8.31722         0.001895     -0.000642      0.001263
      2.12905      0.27320      3.36205         0.001746      0.001379     -0.002004
      4.97408      1.88220      6.45355         0.001671     -0.000909      0.000201
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27986741 eV

  ML energy  without entropy=     -320.27986741  ML energy(sigma->0) =     -320.27986741

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.25141835 E(eV): -.32027987E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1286  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86696   -14.75003   -12.13420     0.27306    -0.39880     0.26848
  in kB     -27.61367   -29.37216   -24.16319     0.54376    -0.79415     0.53462
  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.   -27.614     -29.372     -24.163       0.544      -0.794       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)
 -----------------------------------------------------------------------------------
      2.15401      0.27595      6.57317         0.002218     -0.000487      0.002084
     -4.29372      2.28894      9.11868         0.000298     -0.009706     -0.009717
      1.05457     -1.73658      4.82985        -0.024424      0.018089     -0.001273
      0.05754     -1.42756      5.17223        -0.005133      0.009337     -0.001669
      1.01247     -2.14703      3.81496        -0.006337      0.003844     -0.000131
      1.49291     -2.46801      5.51780        -0.009949      0.003080      0.000642
     -5.05215     -1.76027      9.70860        -0.001650      0.000283      0.000530
     -4.19058     -3.36815      7.79658         0.000042      0.000290      0.001057
     -3.33251     -0.84815      7.89795        -0.000257      0.000263      0.002534
     -1.68077      0.08892      9.79268         0.000898      0.002252      0.000624
     -1.71580      1.33449      2.42950         0.000243     -0.000043      0.001277
     -1.66112      1.08861      7.33936        -0.000126     -0.001302     -0.001327
     -1.04161      1.89257      4.89204         0.008107     -0.006135     -0.000084
     -0.79364      3.52854      6.95371         0.000485     -0.001273     -0.001806
     -0.74283     -1.38138      7.76833        -0.000296     -0.000449      0.002789
     -0.51525     -1.06109     11.93789         0.000632     -0.000667     -0.000654
     -4.59117      1.48362      9.87851         0.007160     -0.003169      0.000427
      0.78234     -3.49177      7.71631        -0.001168     -0.000824      0.000180
      0.87569      5.52782      6.61170         0.001267     -0.001103     -0.002358
      0.79623      1.11562      3.10574         0.002675      0.001352     -0.008443
      0.86110     -1.86433      9.84267         0.002318     -0.000992      0.000102
      0.91172      1.47207      6.64563         0.001995     -0.000040      0.007851
      1.55066     -4.91573      9.80826         0.001864      0.000269      0.000488
      1.91755     -1.09696      7.56987         0.000202     -0.002087     -0.001491
      1.94083     -0.54186      4.84814        -0.005517      0.004126     -0.000246
     -2.11570      1.01805     12.22507         0.000393     -0.001039      0.000993
     -5.83176     -1.32024      7.21974         0.000462     -0.000240      0.000106
     -1.68466      6.00422      7.15704         0.002142     -0.002019      0.002242
      3.40954      1.22007      3.51597         0.001669     -0.001218      0.002368
      3.73613      0.89413      6.56895         0.001932     -0.002009     -0.000774
      4.57396      3.38380      6.99629         0.000084     -0.000662      0.000092
     -4.59710     -1.82779      8.14927        -0.000521      0.000105      0.001883
     -1.84776     -0.26930      8.20646        -0.000048      0.000732      0.002263
     -1.84716     -0.32957     11.35936         0.001263     -0.000232     -0.000111
     -0.64744      5.03026      6.36341         0.001542     -0.001583     -0.000269
     -0.59946      1.97326      6.46688         0.004034     -0.002886      0.002310
     -0.55577      1.98171      3.34693         0.004547     -0.001332     -0.002308
      0.73307     -1.93870      8.23258         0.000390     -0.001174      0.000441
      0.76568     -1.94327     11.44933         0.001248     -0.001187     -0.000080
      0.92477     -4.99022      8.31724         0.001897     -0.000641      0.001262
      2.12907      0.27321      3.36203         0.001747      0.001380     -0.002007
      4.97409      1.88219      6.45355         0.001673     -0.000907      0.000201
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27992345 eV

  ML energy  without entropy=     -320.27992345  ML energy(sigma->0) =     -320.27992345

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.25305692 E(eV): -.32027992E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1287  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86600   -14.74935   -12.13287     0.27253    -0.39845     0.26789
  in kB     -27.61177   -29.37080   -24.16053     0.54270    -0.79344     0.53346
  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.   -27.612     -29.371     -24.161       0.543      -0.793       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)
 -----------------------------------------------------------------------------------
      2.15403      0.27595      6.57319         0.002220     -0.000483      0.002085
     -4.29371      2.28874      9.11848         0.000286     -0.009732     -0.009719
      1.05404     -1.73620      4.82982        -0.024424      0.018103     -0.001270
      0.05710     -1.42676      5.17209        -0.005132      0.009342     -0.001672
      1.01193     -2.14671      3.81495        -0.006335      0.003845     -0.000129
      1.49206     -2.46775      5.51786        -0.009973      0.003133      0.000655
     -5.05218     -1.76026      9.70861        -0.001650      0.000288      0.000530
     -4.19058     -3.36815      7.79660         0.000039      0.000289      0.001060
     -3.33251     -0.84815      7.89799        -0.000256      0.000260      0.002533
     -1.68076      0.08895      9.79269         0.000894      0.002255      0.000624
     -1.71580      1.33448      2.42952         0.000243     -0.000044      0.001276
     -1.66112      1.08859      7.33933        -0.000127     -0.001302     -0.001328
     -1.04148      1.89247      4.89204         0.008112     -0.006143     -0.000085
     -0.79364      3.52852      6.95368         0.000485     -0.001274     -0.001811
     -0.74284     -1.38138      7.76838        -0.000295     -0.000448      0.002792
     -0.51524     -1.06110     11.93788         0.000631     -0.000667     -0.000657
     -4.59105      1.48358      9.87852         0.007148     -0.003190      0.000434
      0.78233     -3.49179      7.71631        -0.001167     -0.000823      0.000180
      0.87571      5.52781      6.61167         0.001266     -0.001100     -0.002356
      0.79627      1.11564      3.10561         0.002677      0.001353     -0.008449
      0.86114     -1.86435      9.84267         0.002321     -0.000991      0.000102
      0.91175      1.47207      6.64575         0.001991     -0.000039      0.007855
      1.55069     -4.91573      9.80827         0.001864      0.000268      0.000488
      1.91755     -1.09699      7.56985         0.000203     -0.002086     -0.001491
      1.94074     -0.54179      4.84814        -0.005519      0.004132     -0.000246
     -2.11569      1.01803     12.22508         0.000396     -0.001037      0.000993
     -5.83175     -1.32025      7.21975         0.000462     -0.000238      0.000107
     -1.68462      6.00419      7.15708         0.002140     -0.002024      0.002246
      3.40957      1.22005      3.51601         0.001671     -0.001218      0.002364
      3.73616      0.89410      6.56894         0.001933     -0.002007     -0.000774
      4.57397      3.38379      6.99629         0.000086     -0.000661      0.000091
     -4.59710     -1.82779      8.14928        -0.000522      0.000105      0.001884
     -1.84776     -0.26930      8.20648        -0.000049      0.000734      0.002263
     -1.84715     -0.32958     11.35936         0.001262     -0.000229     -0.000111
     -0.64742      5.03024      6.36340         0.001541     -0.001581     -0.000269
     -0.59943      1.97323      6.46690         0.004060     -0.002934      0.002302
     -0.55573      1.98170      3.34691         0.004550     -0.001336     -0.002310
      0.73307     -1.93871      8.23258         0.000392     -0.001171      0.000442
      0.76569     -1.94328     11.44932         0.001250     -0.001184     -0.000081
      0.92479     -4.99022      8.31725         0.001900     -0.000639      0.001261
      2.12908      0.27322      3.36201         0.001749      0.001382     -0.002010
      4.97411      1.88218      6.45356         0.001675     -0.000906      0.000201
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.27997953 eV

  ML energy  without entropy=     -320.27997953  ML energy(sigma->0) =     -320.27997953

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.25469554 E(eV): -.32027998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1288  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86500   -14.74847   -12.13152     0.27190    -0.39806     0.26729
  in kB     -27.60977   -29.36905   -24.15785     0.54145    -0.79267     0.53227
  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.   -27.610     -29.369     -24.158       0.541      -0.793       0.532
  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)
 -----------------------------------------------------------------------------------
      2.15405      0.27594      6.57321         0.002223     -0.000480      0.002087
     -4.29370      2.28853      9.11827         0.000274     -0.009757     -0.009720
      1.05352     -1.73581      4.82980        -0.024429      0.018126     -0.001273
      0.05666     -1.42596      5.17195        -0.005131      0.009348     -0.001675
      1.01139     -2.14638      3.81494        -0.006332      0.003844     -0.000127
      1.49121     -2.46749      5.51791        -0.009970      0.003131      0.000665
     -5.05221     -1.76026      9.70862        -0.001649      0.000293      0.000530
     -4.19058     -3.36814      7.79662         0.000036      0.000288      0.001062
     -3.33252     -0.84814      7.89803        -0.000255      0.000258      0.002531
     -1.68075      0.08899      9.79270         0.000890      0.002258      0.000624
     -1.71579      1.33448      2.42955         0.000244     -0.000045      0.001276
     -1.66112      1.08856      7.33931        -0.000128     -0.001303     -0.001330
     -1.04135      1.89238      4.89204         0.008117     -0.006152     -0.000086
     -0.79363      3.52850      6.95365         0.000486     -0.001277     -0.001816
     -0.74284     -1.38139      7.76842        -0.000294     -0.000447      0.002795
     -0.51523     -1.06111     11.93787         0.000631     -0.000668     -0.000660
     -4.59094      1.48353      9.87853         0.007136     -0.003211      0.000442
      0.78231     -3.49180      7.71631        -0.001165     -0.000821      0.000180
      0.87573      5.52779      6.61163         0.001264     -0.001097     -0.002355
      0.79632      1.11566      3.10547         0.002679      0.001354     -0.008455
      0.86117     -1.86437      9.84267         0.002325     -0.000989      0.000102
      0.91179      1.47207      6.64588         0.001989     -0.000039      0.007859
      1.55072     -4.91572      9.80828         0.001864      0.000268      0.000488
      1.91755     -1.09703      7.56982         0.000204     -0.002085     -0.001492
      1.94065     -0.54173      4.84813        -0.005521      0.004138     -0.000246
     -2.11569      1.01801     12.22510         0.000399     -0.001035      0.000993
     -5.83174     -1.32025      7.21975         0.000462     -0.000237      0.000107
     -1.68459      6.00415      7.15712         0.002138     -0.002028      0.002250
      3.40959      1.22003      3.51605         0.001672     -0.001218      0.002359
      3.73619      0.89407      6.56892         0.001933     -0.002005     -0.000773
      4.57397      3.38378      6.99629         0.000087     -0.000660      0.000091
     -4.59711     -1.82779      8.14930        -0.000523      0.000104      0.001885
     -1.84776     -0.26929      8.20650        -0.000050      0.000735      0.002264
     -1.84714     -0.32958     11.35935         0.001261     -0.000227     -0.000112
     -0.64741      5.03023      6.36340         0.001541     -0.001580     -0.000269
     -0.59939      1.97320      6.46692         0.004064     -0.002936      0.002303
     -0.55569      1.98169      3.34689         0.004552     -0.001340     -0.002312
      0.73307     -1.93872      8.23259         0.000395     -0.001169      0.000442
      0.76570     -1.94329     11.44932         0.001252     -0.001182     -0.000082
      0.92480     -4.99023      8.31726         0.001902     -0.000638      0.001260
      2.12910      0.27324      3.36199         0.001750      0.001383     -0.002012
      4.97412      1.88218      6.45356         0.001677     -0.000904      0.000201
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28003566 eV

  ML energy  without entropy=     -320.28003566  ML energy(sigma->0) =     -320.28003566

      MLFF:  cpu time      0.0100: real time      0.0156
     LOOP+:  cpu time      0.0100: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.25633434 E(eV): -.32028004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1289  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86399   -14.74760   -12.13017     0.27128    -0.39768     0.26669
  in kB     -27.60776   -29.36732   -24.15515     0.54021    -0.79191     0.53108
  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.   -27.608     -29.367     -24.155       0.540      -0.792       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)
 -----------------------------------------------------------------------------------
      2.15408      0.27594      6.57323         0.002225     -0.000476      0.002088
     -4.29370      2.28833      9.11806         0.000262     -0.009782     -0.009721
      1.05300     -1.73543      4.82977        -0.024437      0.018154     -0.001277
      0.05622     -1.42516      5.17181        -0.005132      0.009355     -0.001679
      1.01084     -2.14605      3.81493        -0.006329      0.003843     -0.000124
      1.49036     -2.46722      5.51796        -0.009966      0.003128      0.000678
     -5.05223     -1.76025      9.70863        -0.001649      0.000298      0.000530
     -4.19057     -3.36814      7.79663         0.000033      0.000287      0.001064
     -3.33252     -0.84814      7.89807        -0.000254      0.000255      0.002530
     -1.68073      0.08902      9.79271         0.000886      0.002261      0.000624
     -1.71579      1.33448      2.42957         0.000244     -0.000046      0.001275
     -1.66112      1.08854      7.33929        -0.000128     -0.001304     -0.001331
     -1.04122      1.89228      4.89204         0.008122     -0.006161     -0.000088
     -0.79362      3.52848      6.95362         0.000487     -0.001280     -0.001821
     -0.74285     -1.38140      7.76847        -0.000293     -0.000445      0.002797
     -0.51522     -1.06112     11.93786         0.000630     -0.000668     -0.000663
     -4.59082      1.48348      9.87853         0.007124     -0.003232      0.000449
      0.78229     -3.49181      7.71632        -0.001163     -0.000820      0.000180
      0.87575      5.52777      6.61159         0.001263     -0.001093     -0.002353
      0.79636      1.11568      3.10534         0.002681      0.001355     -0.008461
      0.86121     -1.86438      9.84267         0.002329     -0.000988      0.000101
      0.91182      1.47207      6.64600         0.001988     -0.000039      0.007863
      1.55075     -4.91572      9.80829         0.001865      0.000267      0.000488
      1.91755     -1.09706      7.56980         0.000204     -0.002084     -0.001493
      1.94057     -0.54166      4.84813        -0.005524      0.004145     -0.000247
     -2.11568      1.01800     12.22511         0.000402     -0.001033      0.000993
     -5.83174     -1.32026      7.21975         0.000462     -0.000236      0.000108
     -1.68455      6.00412      7.15715         0.002136     -0.002033      0.002255
      3.40962      1.22001      3.51609         0.001674     -0.001218      0.002354
      3.73622      0.89403      6.56891         0.001934     -0.002004     -0.000772
      4.57397      3.38377      6.99629         0.000089     -0.000658      0.000090
     -4.59711     -1.82779      8.14932        -0.000523      0.000104      0.001885
     -1.84777     -0.26928      8.20652        -0.000051      0.000736      0.002265
     -1.84713     -0.32958     11.35935         0.001260     -0.000224     -0.000112
     -0.64739      5.03021      6.36340         0.001540     -0.001579     -0.000268
     -0.59935      1.97318      6.46694         0.004068     -0.002938      0.002304
     -0.55564      1.98168      3.34687         0.004555     -0.001344     -0.002314
      0.73308     -1.93873      8.23259         0.000397     -0.001167      0.000444
      0.76571     -1.94330     11.44932         0.001253     -0.001180     -0.000083
      0.92482     -4.99024      8.31727         0.001905     -0.000637      0.001259
      2.12911      0.27325      3.36198         0.001752      0.001385     -0.002015
      4.97414      1.88217      6.45356         0.001679     -0.000903      0.000200
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28009181 eV

  ML energy  without entropy=     -320.28009181  ML energy(sigma->0) =     -320.28009181

      MLFF:  cpu time      0.0102: real time      0.0146
     LOOP+:  cpu time      0.0102: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.25797317 E(eV): -.32028009E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1290  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86298   -14.74675   -12.12882     0.27067    -0.39730     0.26610
  in kB     -27.60576   -29.36562   -24.15246     0.53899    -0.79115     0.52989
  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.   -27.606     -29.366     -24.152       0.539      -0.791       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)
 -----------------------------------------------------------------------------------
      2.15410      0.27593      6.57325         0.002227     -0.000473      0.002089
     -4.29369      2.28812      9.11785         0.000250     -0.009807     -0.009723
      1.05248     -1.73504      4.82974        -0.024443      0.018178     -0.001277
      0.05578     -1.42437      5.17166        -0.005133      0.009362     -0.001684
      1.01030     -2.14572      3.81491        -0.006326      0.003841     -0.000122
      1.48951     -2.46696      5.51802        -0.009964      0.003129      0.000689
     -1.07782      5.12353      4.80739        -0.001649      0.000303      0.000530
     -4.19057     -3.36813      7.79665         0.000030      0.000286      0.001067
     -3.33252     -0.84814      7.89811        -0.000253      0.000252      0.002528
     -1.68072      0.08906      9.79272         0.000882      0.002264      0.000624
     -1.71579      1.33448      2.42959         0.000245     -0.000046      0.001275
     -1.66112      1.08852      7.33927        -0.000129     -0.001305     -0.001333
     -1.04109      1.89218      4.89204         0.008127     -0.006170     -0.000089
     -0.79361      3.52846      6.95359         0.000488     -0.001284     -0.001827
     -0.74285     -1.38141      7.76851        -0.000291     -0.000444      0.002800
     -0.51521     -1.06113     11.93784         0.000630     -0.000668     -0.000665
     -4.59070      1.48343      9.87854         0.007112     -0.003253      0.000456
      0.78227     -3.49183      7.71632        -0.001162     -0.000818      0.000181
      0.87577      5.52775      6.61155         0.001262     -0.001090     -0.002352
      0.79640      1.11570      3.10520         0.002684      0.001355     -0.008467
      0.86125     -1.86440      9.84268         0.002333     -0.000986      0.000101
      0.91185      1.47207      6.64613         0.001989     -0.000041      0.007868
      1.55078     -4.91571      9.80829         0.001865      0.000267      0.000487
      1.91756     -1.09709      7.56978         0.000205     -0.002083     -0.001493
      1.94048     -0.54160      4.84813        -0.005526      0.004153     -0.000249
     -2.11568      1.01798     12.22513         0.000405     -0.001032      0.000993
     -5.83173     -1.32026      7.21975         0.000463     -0.000234      0.000109
     -1.68452      6.00409      7.15719         0.002133     -0.002038      0.002259
      3.40965      1.21999      3.51612         0.001675     -0.001217      0.002350
      3.73626      0.89400      6.56890         0.001934     -0.002002     -0.000772
      4.57397      3.38376      6.99629         0.000090     -0.000657      0.000089
     -4.59712     -1.82779      8.14933        -0.000524      0.000104      0.001886
     -1.84777     -0.26928      8.20654        -0.000053      0.000737      0.002265
     -1.84712     -0.32958     11.35935         0.001259     -0.000221     -0.000113
     -0.64738      5.03020      6.36340         0.001539     -0.001579     -0.000268
     -0.59932      1.97315      6.46696         0.004072     -0.002942      0.002305
     -0.55560      1.98166      3.34685         0.004557     -0.001348     -0.002317
      0.73308     -1.93874      8.23260         0.000399     -0.001164      0.000445
      0.76573     -1.94331     11.44932         0.001255     -0.001178     -0.000084
      0.92484     -4.99024      8.31728         0.001907     -0.000636      0.001258
      2.12913      0.27326      3.36196         0.001753      0.001387     -0.002018
      4.97415      1.88216      6.45356         0.001681     -0.000902      0.000200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28014799 eV

  ML energy  without entropy=     -320.28014799  ML energy(sigma->0) =     -320.28014799

      MLFF:  cpu time      0.0108: real time      0.0129
     LOOP+:  cpu time      0.0108: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.25961202 E(eV): -.32028015E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1291  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86198   -14.74590   -12.12747     0.27007    -0.39692     0.26550
  in kB     -27.60375   -29.36394   -24.14978     0.53779    -0.79039     0.52869
  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.   -27.604     -29.364     -24.150       0.538      -0.790       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)
 -----------------------------------------------------------------------------------
      2.15412      0.27593      6.57327         0.002230     -0.000469      0.002090
     -4.29368      2.28791      9.11764         0.000238     -0.009833     -0.009724
      1.05196     -1.73465      4.82971        -0.024446      0.018196     -0.001271
      0.05534     -1.42357      5.17152        -0.005134      0.009370     -0.001688
      1.00976     -2.14539      3.81490        -0.006322      0.003840     -0.000120
      1.48865     -2.46670      5.51807        -0.009968      0.003138      0.000694
     -1.07785      5.12353      4.80740        -0.001648      0.000309      0.000530
     -4.19057     -3.36813      7.79667         0.000028      0.000285      0.001069
     -3.33253     -0.84813      7.89815        -0.000252      0.000250      0.002526
     -1.68070      0.08910      9.79273         0.000878      0.002267      0.000623
     -1.71578      1.33448      2.42961         0.000245     -0.000047      0.001274
     -1.66113      1.08850      7.33925        -0.000130     -0.001306     -0.001334
     -1.04096      1.89208      4.89204         0.008132     -0.006179     -0.000090
     -0.79361      3.52844      6.95356         0.000489     -0.001288     -0.001834
     -0.74286     -1.38141      7.76856        -0.000290     -0.000443      0.002803
     -0.51520     -1.06114     11.93783         0.000629     -0.000668     -0.000668
     -4.59059      1.48338      9.87855         0.007100     -0.003274      0.000463
      0.78225     -3.49184      7.71632        -0.001160     -0.000817      0.000181
      0.87579      5.52773      6.61151         0.001261     -0.001087     -0.002351
      0.79644      1.11573      3.10507         0.002686      0.001356     -0.008473
      0.86128     -1.86441      9.84268         0.002337     -0.000985      0.000101
      0.91188      1.47207      6.64625         0.001991     -0.000043      0.007872
      1.55081     -4.91571      9.80830         0.001865      0.000266      0.000487
      1.91756     -1.09713      7.56975         0.000206     -0.002081     -0.001494
      1.94039     -0.54153      4.84812        -0.005529      0.004162     -0.000251
     -2.11567      1.01796     12.22515         0.000408     -0.001030      0.000993
     -5.83172     -1.32026      7.21975         0.000463     -0.000233      0.000110
     -1.68448      6.00406      7.15722         0.002131     -0.002042      0.002263
      3.40967      1.21997      3.51616         0.001677     -0.001217      0.002345
      3.73629      0.89397      6.56889         0.001935     -0.002001     -0.000771
      4.57397      3.38375      6.99630         0.000091     -0.000656      0.000088
     -4.59712     -1.82779      8.14935        -0.000525      0.000103      0.001887
     -1.84777     -0.26927      8.20656        -0.000054      0.000738      0.002266
     -1.84711     -0.32958     11.35935         0.001258     -0.000218     -0.000113
     -0.64737      5.03019      6.36339         0.001539     -0.001580     -0.000268
     -0.59928      1.97313      6.46698         0.004076     -0.002948      0.002304
     -0.55556      1.98165      3.34683         0.004560     -0.001352     -0.002319
      0.73309     -1.93875      8.23260         0.000402     -0.001162      0.000446
      0.76574     -1.94332     11.44932         0.001257     -0.001176     -0.000085
      0.92486     -4.99025      8.31729         0.001909     -0.000635      0.001257
      2.12914      0.27327      3.36194         0.001755      0.001389     -0.002021
      4.97417      1.88215      6.45356         0.001683     -0.000900      0.000200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28020421 eV

  ML energy  without entropy=     -320.28020421  ML energy(sigma->0) =     -320.28020421

      MLFF:  cpu time      0.0101: real time      0.0170
     LOOP+:  cpu time      0.0101: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.26125092 E(eV): -.32028020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1292  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.86097   -14.74508   -12.12612     0.26947    -0.39654     0.26490
  in kB     -27.60175   -29.36230   -24.14709     0.53661    -0.78963     0.52750
  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.   -27.602     -29.362     -24.147       0.537      -0.790       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)
 -----------------------------------------------------------------------------------
      2.15414      0.27592      6.57329         0.002232     -0.000466      0.002091
     -4.29368      2.28771      9.11744         0.000225     -0.009858     -0.009725
      1.05143     -1.73427      4.82969        -0.024445      0.018209     -0.001259
      0.05490     -1.42277      5.17138        -0.005136      0.009378     -0.001694
      1.00922     -2.14506      3.81489        -0.006318      0.003838     -0.000117
      1.48780     -2.46643      5.51813        -0.009976      0.003154      0.000694
     -1.07788      5.12354      4.80741        -0.001648      0.000314      0.000530
     -4.19057     -3.36812      7.79669         0.000025      0.000285      0.001071
     -3.33253     -0.84813      7.89819        -0.000250      0.000247      0.002525
     -1.68069      0.08913      9.79274         0.000874      0.002270      0.000623
     -1.71578      1.33448      2.42963         0.000245     -0.000048      0.001274
     -1.66113      1.08848      7.33923        -0.000130     -0.001308     -0.001336
     -1.04083      1.89198      4.89203         0.008137     -0.006189     -0.000091
     -0.79360      3.52842      6.95353         0.000490     -0.001292     -0.001840
     -0.74286     -1.38142      7.76860        -0.000288     -0.000441      0.002805
     -0.51519     -1.06115     11.93782         0.000629     -0.000669     -0.000671
     -4.59047      1.48332      9.87855         0.007089     -0.003295      0.000470
      0.78223     -3.49185      7.71633        -0.001158     -0.000816      0.000181
      0.87581      5.52772      6.61148         0.001259     -0.001084     -0.002349
      0.79649      1.11575      3.10493         0.002688      0.001357     -0.008479
      0.86132     -1.86443      9.84268         0.002340     -0.000983      0.000101
      0.91191      1.47207      6.64638         0.001994     -0.000045      0.007876
      1.55084     -4.91570      9.80831         0.001865      0.000265      0.000487
      1.91756     -1.09716      7.56973         0.000207     -0.002080     -0.001494
      1.94030     -0.54146      4.84812        -0.005533      0.004171     -0.000253
     -2.11566      1.01795     12.22516         0.000411     -0.001028      0.000993
     -5.83171     -1.32027      7.21975         0.000463     -0.000231      0.000110
     -1.68445      6.00402      7.15726         0.002129     -0.002047      0.002267
      3.40970      1.21995      3.51620         0.001678     -0.001217      0.002341
      3.73632      0.89394      6.56887         0.001935     -0.001999     -0.000770
      4.57397      3.38374      6.99630         0.000093     -0.000655      0.000088
     -4.59713     -1.82779      8.14937        -0.000525      0.000103      0.001888
     -1.84777     -0.26926      8.20658        -0.000055      0.000739      0.002266
     -1.84709     -0.32959     11.35935         0.001257     -0.000215     -0.000114
     -0.64735      5.03017      6.36339         0.001538     -0.001581     -0.000267
     -0.59924      1.97310      6.46701         0.004080     -0.002956      0.002304
     -0.55552      1.98164      3.34681         0.004563     -0.001356     -0.002322
      0.73309     -1.93876      8.23260         0.000404     -0.001160      0.000447
      0.76575     -1.94333     11.44932         0.001259     -0.001174     -0.000086
      0.92487     -4.99025      8.31731         0.001912     -0.000633      0.001256
      2.12916      0.27329      3.36192         0.001757      0.001391     -0.002025
      4.97418      1.88214      6.45357         0.001685     -0.000899      0.000200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28026047 eV

  ML energy  without entropy=     -320.28026047  ML energy(sigma->0) =     -320.28026047

      MLFF:  cpu time      0.0100: real time      0.0145
     LOOP+:  cpu time      0.0100: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.26288988 E(eV): -.32028026E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1293  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85997   -14.74426   -12.12477     0.26889    -0.39616     0.26430
  in kB     -27.59975   -29.36067   -24.14441     0.53544    -0.78888     0.52631
  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.   -27.600     -29.361     -24.144       0.535      -0.789       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)
 -----------------------------------------------------------------------------------
      2.15416      0.27592      6.57331         0.002235     -0.000462      0.002093
     -4.29367      2.28750      9.11723         0.000213     -0.009883     -0.009726
      1.05091     -1.73388      4.82966        -0.024446      0.018221     -0.001247
      0.05446     -1.42197      5.17124        -0.005136      0.009387     -0.001700
      1.00868     -2.14473      3.81488        -0.006314      0.003838     -0.000113
      1.48695     -2.46617      5.51819        -0.009986      0.003173      0.000695
     -1.07790      5.12354      4.80742        -0.001648      0.000319      0.000531
     -4.19057     -3.36812      7.79670         0.000022      0.000284      0.001074
     -3.33254     -0.84812      7.89823        -0.000249      0.000245      0.002523
     -1.68067      0.08917      9.79275         0.000870      0.002274      0.000623
     -1.71578      1.33448      2.42965         0.000246     -0.000049      0.001273
     -1.66113      1.08846      7.33921        -0.000130     -0.001309     -0.001338
     -1.04070      1.89188      4.89203         0.008143     -0.006198     -0.000091
     -0.79359      3.52840      6.95351         0.000491     -0.001295     -0.001846
     -0.74287     -1.38143      7.76864        -0.000287     -0.000440      0.002808
     -0.51518     -1.06116     11.93781         0.000628     -0.000669     -0.000673
     -4.59036      1.48327      9.87856         0.007077     -0.003316      0.000477
      0.78221     -3.49187      7.71633        -0.001157     -0.000814      0.000181
      0.87583      5.52770      6.61144         0.001258     -0.001080     -0.002348
      0.79653      1.11577      3.10480         0.002690      0.001358     -0.008485
      0.86136     -1.86444      9.84268         0.002344     -0.000982      0.000101
      0.91195      1.47207      6.64651         0.001997     -0.000048      0.007881
      1.55087     -4.91570      9.80832         0.001866      0.000265      0.000487
      1.91757     -1.09720      7.56970         0.000208     -0.002078     -0.001495
      1.94021     -0.54140      4.84811        -0.005536      0.004181     -0.000254
     -2.11566      1.01793     12.22518         0.000414     -0.001026      0.000993
     -5.83171     -1.32027      7.21976         0.000463     -0.000230      0.000111
     -1.68441      6.00399      7.15729         0.002128     -0.002052      0.002271
      3.40973      1.21993      3.51624         0.001680     -0.001216      0.002336
      3.73635      0.89391      6.56886         0.001936     -0.001998     -0.000770
      4.57397      3.38373      6.99630         0.000094     -0.000654      0.000087
     -4.59713     -1.82779      8.14939        -0.000526      0.000103      0.001889
     -1.84777     -0.26926      8.20660        -0.000056      0.000740      0.002267
     -1.84708     -0.32959     11.35935         0.001256     -0.000213     -0.000114
     -0.64734      5.03016      6.36339         0.001537     -0.001582     -0.000266
     -0.59921      1.97307      6.46703         0.004085     -0.002965      0.002302
     -0.55548      1.98163      3.34679         0.004565     -0.001360     -0.002324
      0.73309     -1.93877      8.23261         0.000406     -0.001157      0.000448
      0.76576     -1.94334     11.44932         0.001260     -0.001172     -0.000087
      0.92489     -4.99026      8.31732         0.001914     -0.000632      0.001255
      2.12918      0.27330      3.36190         0.001758      0.001393     -0.002029
      4.97420      1.88213      6.45357         0.001687     -0.000898      0.000200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28031676 eV

  ML energy  without entropy=     -320.28031676  ML energy(sigma->0) =     -320.28031676

      MLFF:  cpu time      0.0130: real time      0.0217
     LOOP+:  cpu time      0.0130: real time      0.0217

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.26452894 E(eV): -.32028032E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1294  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85893   -14.74346   -12.12331     0.26830    -0.39579     0.26365
  in kB     -27.59768   -29.35907   -24.14150     0.53428    -0.78815     0.52501
  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.   -27.598     -29.359     -24.141       0.534      -0.788       0.525
  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)
 -----------------------------------------------------------------------------------
      2.15418      0.27592      6.57333         0.002238     -0.000459      0.002094
     -4.29366      2.28729      9.11702         0.000200     -0.009908     -0.009727
      1.05039     -1.73349      4.82963        -0.024450      0.018237     -0.001239
      0.05402     -1.42117      5.17109        -0.005136      0.009395     -0.001706
      1.00813     -2.14440      3.81487        -0.006310      0.003837     -0.000108
      1.48610     -2.46590      5.51824        -0.009995      0.003191      0.000700
     -1.07793      5.12355      4.80743        -0.001647      0.000325      0.000531
     -4.19057     -3.36812      7.79672         0.000019      0.000283      0.001076
     -3.33254     -0.84812      7.89827        -0.000248      0.000242      0.002521
     -1.68066      0.08920      9.79276         0.000866      0.002276      0.000623
     -1.71577      1.33448      2.42967         0.000246     -0.000050      0.001272
     -1.66113      1.08844      7.33919        -0.000130     -0.001310     -0.001339
     -1.04057      1.89179      4.89203         0.008149     -0.006208     -0.000092
     -0.79358      3.52838      6.95348         0.000493     -0.001299     -0.001853
     -0.74287     -1.38143      7.76869        -0.000286     -0.000439      0.002811
     -0.51517     -1.06117     11.93780         0.000614     -0.000669     -0.000651
     -4.59025      1.48322      9.87857         0.007065     -0.003338      0.000484
      0.78219     -3.49188      7.71633        -0.001155     -0.000813      0.000182
      0.87585      5.52768      6.61140         0.001256     -0.001077     -0.002346
      0.79657      1.11579      3.10466         0.002692      0.001360     -0.008492
      0.86139     -1.86446      9.84268         0.002348     -0.000980      0.000101
      0.91198      1.47207      6.64663         0.002001     -0.000050      0.007886
      1.55090     -4.91570      9.80833         0.001866      0.000264      0.000487
      1.91757     -1.09723      7.56968         0.000222     -0.002077     -0.001521
      1.94012     -0.54133      4.84811        -0.005540      0.004190     -0.000256
     -2.11565      1.01791     12.22519         0.000417     -0.001024      0.000993
     -5.83170     -1.32028      7.21976         0.000463     -0.000228      0.000112
     -1.68438      6.00396      7.15733         0.002126     -0.002057      0.002275
      3.40975      1.21991      3.51628         0.001682     -0.001216      0.002332
      3.73638      0.89387      6.56885         0.001936     -0.001996     -0.000769
      4.57398      3.38372      6.99630         0.000095     -0.000653      0.000086
     -4.59713     -1.82779      8.14940        -0.000527      0.000103      0.001890
     -1.84777     -0.26925      8.20663        -0.000057      0.000741      0.002267
     -1.84707     -0.32959     11.35935         0.001255     -0.000210     -0.000114
     -0.64732      5.03014      6.36339         0.001536     -0.001584     -0.000265
     -0.59917      1.97305      6.46705         0.004090     -0.002977      0.002300
     -0.55544      1.98162      3.34676         0.004568     -0.001365     -0.002327
      0.73310     -1.93878      8.23261         0.000409     -0.001155      0.000450
      0.76577     -1.94335     11.44932         0.001262     -0.001170     -0.000087
      0.92491     -4.99027      8.31733         0.001917     -0.000631      0.001253
      2.12919      0.27331      3.36188         0.001760      0.001396     -0.002033
      4.97421      1.88213      6.45357         0.001689     -0.000896      0.000200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28037310 eV

  ML energy  without entropy=     -320.28037310  ML energy(sigma->0) =     -320.28037310

      MLFF:  cpu time      0.0106: real time      0.0197
     LOOP+:  cpu time      0.0106: real time      0.0197

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.26616809 E(eV): -.32028037E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1295  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85793   -14.74266   -12.12195     0.26773    -0.39543     0.26306
  in kB     -27.59569   -29.35748   -24.13879     0.53313    -0.78742     0.52383
  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.   -27.596     -29.357     -24.139       0.533      -0.787       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)
 -----------------------------------------------------------------------------------
      2.15420      0.27591      6.57335         0.002241     -0.000456      0.002094
     -4.29366      2.28708      9.11681         0.000188     -0.009933     -0.009728
      1.04987     -1.73310      4.82960        -0.024457      0.018259     -0.001236
      0.05358     -1.42037      5.17095        -0.005135      0.009403     -0.001713
      1.00759     -2.14408      3.81486        -0.006306      0.003836     -0.000103
      1.48525     -2.46563      5.51830        -0.010002      0.003205      0.000710
     -1.07795      5.12355      4.80743        -0.001647      0.000330      0.000531
     -4.19057     -3.36811      7.79674         0.000016      0.000283      0.001079
     -3.33254     -0.84812      7.89831        -0.000247      0.000239      0.002519
     -1.68064      0.08924      9.79277         0.000863      0.002279      0.000623
     -1.71577      1.33448      2.42969         0.000246     -0.000051      0.001272
     -1.66113      1.08842      7.33916        -0.000130     -0.001312     -0.001341
     -1.04044      1.89169      4.89203         0.008154     -0.006217     -0.000093
     -0.79357      3.52836      6.95345         0.000494     -0.001302     -0.001860
     -0.74288     -1.38144      7.76873        -0.000284     -0.000438      0.002813
     -0.51516     -1.06119     11.93779         0.000614     -0.000670     -0.000655
     -4.59013      1.48317      9.87858         0.007053     -0.003360      0.000491
      0.78218     -3.49189      7.71633        -0.001153     -0.000811      0.000182
      0.87587      5.52766      6.61136         0.001254     -0.001074     -0.002345
      0.79662      1.11581      3.10453         0.002694      0.001361     -0.008498
      0.86143     -1.86448      9.84268         0.002352     -0.000978      0.000101
      0.91201      1.47207      6.64676         0.002004     -0.000053      0.007891
      1.55093     -4.91569      9.80833         0.001866      0.000264      0.000486
      1.91757     -1.09726      7.56966         0.000222     -0.002077     -0.001519
      1.94003     -0.54126      4.84811        -0.005544      0.004200     -0.000257
     -2.11564      1.01790     12.22521         0.000420     -0.001022      0.000993
     -5.83169     -1.32028      7.21976         0.000463     -0.000227      0.000112
     -1.68435      6.00393      7.15737         0.002124     -0.002063      0.002279
      3.40978      1.21989      3.51631         0.001684     -0.001216      0.002327
      3.73641      0.89384      6.56884         0.001937     -0.001994     -0.000768
      4.57398      3.38371      6.99630         0.000097     -0.000652      0.000085
     -4.59714     -1.82779      8.14942        -0.000527      0.000103      0.001892
     -1.84777     -0.26924      8.20665        -0.000058      0.000741      0.002268
     -1.84706     -0.32959     11.35935         0.001254     -0.000207     -0.000115
     -0.64731      5.03013      6.36338         0.001535     -0.001585     -0.000264
     -0.59913      1.97302      6.46707         0.004096     -0.002991      0.002297
     -0.55540      1.98160      3.34674         0.004571     -0.001369     -0.002329
      0.73310     -1.93879      8.23262         0.000412     -0.001152      0.000450
      0.76578     -1.94337     11.44932         0.001263     -0.001167     -0.000087
      0.92493     -4.99027      8.31734         0.001919     -0.000630      0.001252
      2.12921      0.27332      3.36187         0.001762      0.001399     -0.002038
      4.97423      1.88212      6.45357         0.001691     -0.000895      0.000200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28042947 eV

  ML energy  without entropy=     -320.28042947  ML energy(sigma->0) =     -320.28042947

      MLFF:  cpu time      0.0100: real time      0.0152
     LOOP+:  cpu time      0.0100: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.26780734 E(eV): -.32028043E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1296  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85692   -14.74185   -12.12059     0.26714    -0.39507     0.26247
  in kB     -27.59369   -29.35587   -24.13608     0.53197    -0.78671     0.52267
  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.   -27.594     -29.356     -24.136       0.532      -0.787       0.523
  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)
 -----------------------------------------------------------------------------------
      2.15422      0.27591      6.57337         0.002245     -0.000452      0.002094
     -4.29365      2.28687      9.11661         0.000175     -0.009958     -0.009729
      1.04935     -1.73272      4.82958        -0.024467      0.018286     -0.001237
      0.05315     -1.41957      5.17080        -0.005135      0.009411     -0.001719
      1.00705     -2.14375      3.81485        -0.006302      0.003835     -0.000098
      1.48440     -2.46537      5.51836        -0.010005      0.003213      0.000724
     -1.07798      5.12356      4.80744        -0.001646      0.000336      0.000532
     -4.19057     -3.36811      7.79675         0.000013      0.000282      0.001081
     -3.33255     -0.84811      7.89835        -0.000246      0.000237      0.002518
     -1.68063      0.08928      9.79278         0.000859      0.002282      0.000623
     -1.71576      1.33448      2.42971         0.000247     -0.000052      0.001271
     -1.66114      1.08840      7.33914        -0.000130     -0.001313     -0.001343
     -1.04031      1.89159      4.89203         0.008160     -0.006227     -0.000093
     -0.79357      3.52834      6.95342         0.000496     -0.001306     -0.001867
     -0.74288     -1.38145      7.76878        -0.000282     -0.000436      0.002816
     -0.51515     -1.06120     11.93778         0.000616     -0.000671     -0.000658
     -4.59002      1.48312      9.87858         0.007041     -0.003382      0.000498
      0.78216     -3.49190      7.71634        -0.001151     -0.000810      0.000182
      0.87589      5.52765      6.61133         0.001252     -0.001071     -0.002343
      0.79666      1.11583      3.10439         0.002696      0.001362     -0.008505
      0.86147     -1.86449      9.84268         0.002356     -0.000976      0.000101
      0.91204      1.47206      6.64688         0.002007     -0.000055      0.007895
      1.55096     -4.91569      9.80834         0.001867      0.000263      0.000486
      1.91758     -1.09730      7.56963         0.000220     -0.002079     -0.001517
      1.93995     -0.54120      4.84810        -0.005548      0.004209     -0.000258
     -2.11564      1.01788     12.22523         0.000422     -0.001020      0.000993
     -5.83168     -1.32028      7.21976         0.000463     -0.000225      0.000113
     -1.68431      6.00389      7.15740         0.002123     -0.002068      0.002283
      3.40981      1.21987      3.51635         0.001686     -0.001215      0.002323
      3.73644      0.89381      6.56882         0.001939     -0.001992     -0.000768
      4.57398      3.38370      6.99630         0.000098     -0.000651      0.000084
     -4.59714     -1.82779      8.14944        -0.000528      0.000103      0.001893
     -1.84777     -0.26924      8.20667        -0.000060      0.000742      0.002268
     -1.84705     -0.32959     11.35935         0.001253     -0.000204     -0.000115
     -0.64729      5.03011      6.36338         0.001534     -0.001587     -0.000264
     -0.59909      1.97299      6.46709         0.004101     -0.003002      0.002294
     -0.55535      1.98159      3.34672         0.004574     -0.001373     -0.002332
      0.73310     -1.93880      8.23262         0.000416     -0.001148      0.000449
      0.76579     -1.94338     11.44932         0.001263     -0.001164     -0.000087
      0.92494     -4.99028      8.31735         0.001922     -0.000629      0.001251
      2.12922      0.27334      3.36185         0.001764      0.001401     -0.002043
      4.97425      1.88211      6.45357         0.001693     -0.000894      0.000200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28048589 eV

  ML energy  without entropy=     -320.28048589  ML energy(sigma->0) =     -320.28048589

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.26944668 E(eV): -.32028049E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1297  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85591   -14.74104   -12.11922     0.26656    -0.39471     0.26189
  in kB     -27.59168   -29.35425   -24.13336     0.53081    -0.78600     0.52150
  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.   -27.592     -29.354     -24.133       0.531      -0.786       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)
 -----------------------------------------------------------------------------------
      2.15424      0.27590      6.57339         0.002250     -0.000449      0.002094
     -4.29365      2.28667      9.11640         0.000162     -0.009983     -0.009729
      1.04883     -1.73233      4.82955        -0.024477      0.018315     -0.001238
      0.05271     -1.41877      5.17066        -0.005136      0.009420     -0.001726
      1.00651     -2.14342      3.81484        -0.006298      0.003833     -0.000095
      1.48355     -2.46510      5.51842        -0.010007      0.003217      0.000739
     -1.07801      5.12356      4.80745        -0.001646      0.000341      0.000532
     -4.19057     -3.36810      7.79677         0.000010      0.000281      0.001083
     -3.33255     -0.84811      7.89839        -0.000245      0.000234      0.002516
     -1.68062      0.08931      9.79279         0.000855      0.002285      0.000623
     -1.71576      1.33448      2.42973         0.000247     -0.000052      0.001271
     -1.66114      1.08838      7.33912        -0.000130     -0.001315     -0.001345
     -1.04018      1.89149      4.89203         0.008166     -0.006237     -0.000094
     -0.79356      3.52832      6.95339         0.000498     -0.001309     -0.001874
     -0.74289     -1.38146      7.76882        -0.000280     -0.000435      0.002819
     -0.51514     -1.06121     11.93777         0.000618     -0.000673     -0.000663
     -4.58990      1.48307      9.87859         0.007029     -0.003404      0.000505
      0.78214     -3.49192      7.71634        -0.001149     -0.000808      0.000183
      0.87591      5.52763      6.61129         0.001250     -0.001069     -0.002342
      0.79670      1.11586      3.10426         0.002698      0.001364     -0.008511
      0.86151     -1.86451      9.84269         0.002359     -0.000975      0.000101
      0.91207      1.47206      6.64701         0.002010     -0.000056      0.007900
      1.55099     -4.91568      9.80835         0.001867      0.000263      0.000486
      1.91758     -1.09733      7.56961         0.000217     -0.002081     -0.001514
      1.93986     -0.54113      4.84810        -0.005552      0.004219     -0.000259
     -2.11563      1.01786     12.22524         0.000425     -0.001018      0.000993
     -5.83168     -1.32029      7.21976         0.000463     -0.000224      0.000113
     -1.68428      6.00386      7.15744         0.002121     -0.002074      0.002287
      3.40983      1.21985      3.51639         0.001688     -0.001214      0.002318
      3.73647      0.89378      6.56881         0.001940     -0.001990     -0.000767
      4.57398      3.38368      6.99630         0.000100     -0.000650      0.000083
     -4.59715     -1.82778      8.14946        -0.000529      0.000103      0.001894
     -1.84777     -0.26923      8.20669        -0.000061      0.000743      0.002269
     -1.84704     -0.32960     11.35935         0.001252     -0.000201     -0.000115
     -0.64728      5.03010      6.36338         0.001533     -0.001589     -0.000263
     -0.59906      1.97296      6.46711         0.004106     -0.003011      0.002292
     -0.55531      1.98158      3.34670         0.004577     -0.001377     -0.002334
      0.73311     -1.93881      8.23262         0.000421     -0.001144      0.000449
      0.76581     -1.94339     11.44932         0.001263     -0.001161     -0.000086
      0.92496     -4.99028      8.31736         0.001924     -0.000628      0.001250
      2.12924      0.27335      3.36183         0.001766      0.001404     -0.002048
      4.97426      1.88210      6.45357         0.001695     -0.000893      0.000200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28054235 eV

  ML energy  without entropy=     -320.28054235  ML energy(sigma->0) =     -320.28054235

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.27108609 E(eV): -.32028054E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1298  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85490   -14.74021   -12.11785     0.26598    -0.39435     0.26130
  in kB     -27.58966   -29.35261   -24.13063     0.52964    -0.78528     0.52033
  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.   -27.590     -29.353     -24.131       0.530      -0.785       0.520
  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)
 -----------------------------------------------------------------------------------
      2.15427      0.27590      6.57341         0.002255     -0.000446      0.002094
     -4.29364      2.28646      9.11619         0.000149     -0.010008     -0.009730
      1.04831     -1.73194      4.82952        -0.024483      0.018341     -0.001235
      0.05227     -1.41797      5.17052        -0.005139      0.009430     -0.001733
      1.00598     -2.14309      3.81483        -0.006293      0.003831     -0.000093
      1.48269     -2.46483      5.51848        -0.010010      0.003222      0.000750
     -1.07803      5.12357      4.80746        -0.001645      0.000347      0.000533
     -4.19057     -3.36810      7.79679         0.000007      0.000281      0.001086
     -3.33256     -0.84810      7.89843        -0.000244      0.000231      0.002514
     -1.68060      0.08935      9.79280         0.000852      0.002288      0.000623
     -1.71576      1.33448      2.42975         0.000248     -0.000053      0.001270
     -1.66114      1.08836      7.33910        -0.000130     -0.001317     -0.001346
     -1.04005      1.89139      4.89203         0.008172     -0.006247     -0.000095
     -0.79355      3.52830      6.95336         0.000500     -0.001313     -0.001881
     -0.74289     -1.38146      7.76887        -0.000279     -0.000434      0.002822
     -0.51513     -1.06122     11.93776         0.000621     -0.000674     -0.000667
     -4.58979      1.48301      9.87860         0.007017     -0.003426      0.000511
      0.78212     -3.49193      7.71634        -0.001148     -0.000807      0.000183
      0.87593      5.52761      6.61125         0.001249     -0.001066     -0.002341
      0.79674      1.11588      3.10412         0.002700      0.001365     -0.008518
      0.86154     -1.86452      9.84269         0.002363     -0.000972      0.000102
      0.91211      1.47206      6.64714         0.002012     -0.000058      0.007906
      1.55102     -4.91568      9.80836         0.001867      0.000262      0.000486
      1.91758     -1.09736      7.56958         0.000215     -0.002083     -0.001511
      1.93977     -0.54106      4.84809        -0.005556      0.004229     -0.000259
     -2.11562      1.01785     12.22526         0.000428     -0.001016      0.000993
     -5.83167     -1.32029      7.21977         0.000463     -0.000222      0.000114
     -1.68424      6.00383      7.15748         0.002120     -0.002079      0.002292
      3.40986      1.21983      3.51643         0.001689     -0.001214      0.002313
      3.73650      0.89374      6.56880         0.001941     -0.001989     -0.000766
      4.57398      3.38367      6.99631         0.000101     -0.000648      0.000082
     -4.59715     -1.82778      8.14947        -0.000530      0.000103      0.001896
     -1.84777     -0.26922      8.20671        -0.000062      0.000743      0.002270
     -1.84703     -0.32960     11.35934         0.001250     -0.000199     -0.000115
     -0.64727      5.03008      6.36338         0.001533     -0.001592     -0.000262
     -0.59902      1.97294      6.46713         0.004109     -0.003018      0.002291
     -0.55527      1.98157      3.34668         0.004580     -0.001381     -0.002337
      0.73311     -1.93883      8.23263         0.000425     -0.001141      0.000448
      0.76582     -1.94340     11.44932         0.001263     -0.001158     -0.000085
      0.92498     -4.99029      8.31737         0.001927     -0.000626      0.001249
      2.12926      0.27336      3.36181         0.001768      0.001407     -0.002053
      4.97428      1.88209      6.45358         0.001697     -0.000891      0.000200
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28059886 eV

  ML energy  without entropy=     -320.28059886  ML energy(sigma->0) =     -320.28059886

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.27272557 E(eV): -.32028060E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1299  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85388   -14.73939   -12.11648     0.26539    -0.39399     0.26071
  in kB     -27.58763   -29.35096   -24.12790     0.52848    -0.78456     0.51915
  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.   -27.587     -29.351     -24.128       0.528      -0.785       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)
 -----------------------------------------------------------------------------------
      2.15429      0.27589      6.57343         0.002260     -0.000444      0.002094
     -4.29364      2.28625      9.11599         0.000136     -0.010033     -0.009730
      1.04778     -1.73155      4.82950        -0.024486      0.018362     -0.001227
      0.05183     -1.41717      5.17037        -0.005142      0.009440     -0.001739
      1.00544     -2.14277      3.81482        -0.006289      0.003828     -0.000091
      1.48184     -2.46456      5.51854        -0.010016      0.003230      0.000757
     -1.07806      5.12357      4.80747        -0.001645      0.000352      0.000533
     -4.19057     -3.36809      7.79680         0.000004      0.000280      0.001088
     -3.33256     -0.84810      7.89847        -0.000243      0.000228      0.002512
     -1.68059      0.08938      9.79281         0.000848      0.002291      0.000623
     -1.71575      1.33448      2.42977         0.000248     -0.000054      0.001270
     -1.66114      1.08834      7.33908        -0.000130     -0.001318     -0.001348
     -1.03992      1.89129      4.89202         0.008178     -0.006258     -0.000097
     -0.79354      3.52827      6.95333         0.000502     -0.001317     -0.001888
     -0.74290     -1.38147      7.76891        -0.000277     -0.000432      0.002825
     -0.51512     -1.06123     11.93775         0.000622     -0.000676     -0.000672
     -4.58968      1.48296      9.87860         0.007006     -0.003448      0.000518
      0.78210     -3.49194      7.71635        -0.001146     -0.000805      0.000184
      0.87595      5.52759      6.61121         0.001247     -0.001063     -0.002340
      0.79679      1.11590      3.10398         0.002702      0.001367     -0.008525
      0.86158     -1.86454      9.84269         0.002367     -0.000970      0.000102
      0.91214      1.47206      6.64726         0.002014     -0.000059      0.007911
      1.55105     -4.91567      9.80836         0.001868      0.000262      0.000486
      1.91759     -1.09740      7.56956         0.000213     -0.002084     -0.001509
      1.93968     -0.54100      4.84809        -0.005561      0.004239     -0.000260
     -2.11562      1.01783     12.22527         0.000431     -0.001014      0.000993
     -5.83166     -1.32029      7.21977         0.000464     -0.000221      0.000114
     -1.68421      6.00380      7.15751         0.002118     -0.002085      0.002296
      3.40989      1.21981      3.51646         0.001691     -0.001213      0.002309
      3.73653      0.89371      6.56879         0.001943     -0.001987     -0.000766
      4.57398      3.38366      6.99631         0.000102     -0.000647      0.000081
     -4.59716     -1.82778      8.14949        -0.000531      0.000103      0.001897
     -1.84777     -0.26922      8.20673        -0.000063      0.000743      0.002271
     -1.84701     -0.32960     11.35934         0.001249     -0.000196     -0.000114
     -0.64725      5.03007      6.36337         0.001532     -0.001594     -0.000261
     -0.59898      1.97291      6.46715         0.004112     -0.003023      0.002289
     -0.55523      1.98155      3.34666         0.004583     -0.001385     -0.002340
      0.73311     -1.93884      8.23263         0.000428     -0.001138      0.000448
      0.76583     -1.94341     11.44932         0.001263     -0.001155     -0.000085
      0.92499     -4.99029      8.31739         0.001930     -0.000625      0.001248
      2.12927      0.27338      3.36179         0.001770      0.001410     -0.002060
      4.97429      1.88209      6.45358         0.001699     -0.000890      0.000200
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28065540 eV

  ML energy  without entropy=     -320.28065540  ML energy(sigma->0) =     -320.28065540

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.27436513 E(eV): -.32028066E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1300  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85286   -14.73855   -12.11511     0.26481    -0.39362     0.26011
  in kB     -27.58560   -29.34930   -24.12517     0.52732    -0.78382     0.51797
  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.   -27.585     -29.349     -24.125       0.527      -0.784       0.518
  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)
 -----------------------------------------------------------------------------------
      2.15431      0.27589      6.57345         0.002265     -0.000442      0.002094
     -4.29363      2.28603      9.11578         0.000123     -0.010058     -0.009730
      1.04726     -1.73117      4.82947        -0.024488      0.018378     -0.001216
      0.05139     -1.41637      5.17022        -0.005145      0.009450     -0.001746
      1.00490     -2.14244      3.81481        -0.006285      0.003827     -0.000088
      1.48099     -2.46429      5.51860        -0.010024      0.003240      0.000760
     -1.07809      5.12358      4.80748        -0.001644      0.000358      0.000534
     -4.19057     -3.36809      7.79682         0.000001      0.000279      0.001091
     -3.33256     -0.84810      7.89851        -0.000242      0.000226      0.002510
     -1.68057      0.08942      9.79282         0.000844      0.002293      0.000624
     -1.71575      1.33448      2.42979         0.000249     -0.000055      0.001270
     -1.66114      1.08831      7.33906        -0.000129     -0.001320     -0.001350
     -1.03979      1.89119      4.89202         0.008184     -0.006268     -0.000098
     -0.79354      3.52825      6.95330         0.000504     -0.001321     -0.001896
     -0.74290     -1.38148      7.76896        -0.000275     -0.000431      0.002828
     -0.51511     -1.06124     11.93774         0.000623     -0.000676     -0.000677
     -4.58956      1.48291      9.87861         0.006994     -0.003470      0.000525
      0.78208     -3.49196      7.71635        -0.001144     -0.000804      0.000184
      0.87597      5.52758      6.61118         0.001245     -0.001060     -0.002338
      0.79683      1.11592      3.10385         0.002704      0.001368     -0.008532
      0.86162     -1.86456      9.84269         0.002371     -0.000968      0.000102
      0.91217      1.47206      6.64739         0.002015     -0.000060      0.007916
      1.55108     -4.91567      9.80837         0.001868      0.000261      0.000486
      1.91759     -1.09743      7.56954         0.000213     -0.002084     -0.001507
      1.93959     -0.54093      4.84809        -0.005566      0.004249     -0.000260
     -2.11561      1.01782     12.22529         0.000434     -0.001012      0.000993
     -5.83165     -1.32030      7.21977         0.000464     -0.000219      0.000115
     -1.68418      6.00376      7.15755         0.002117     -0.002091      0.002300
      3.40991      1.21979      3.51650         0.001693     -0.001212      0.002304
      3.73657      0.89368      6.56877         0.001944     -0.001985     -0.000765
      4.57398      3.38365      6.99631         0.000104     -0.000646      0.000080
     -4.59716     -1.82778      8.14951        -0.000532      0.000103      0.001899
     -1.84777     -0.26921      8.20675        -0.000064      0.000743      0.002271
     -1.84700     -0.32960     11.35934         0.001248     -0.000194     -0.000114
     -0.64724      5.03005      6.36337         0.001531     -0.001596     -0.000260
     -0.59895      1.97288      6.46717         0.004115     -0.003026      0.002289
     -0.55519      1.98154      3.34664         0.004585     -0.001389     -0.002342
      0.73312     -1.93885      8.23264         0.000431     -0.001135      0.000449
      0.76584     -1.94342     11.44932         0.001264     -0.001153     -0.000085
      0.92501     -4.99030      8.31740         0.001932     -0.000623      0.001247
      2.12929      0.27339      3.36177         0.001772      0.001414     -0.002066
      4.97431      1.88208      6.45358         0.001701     -0.000888      0.000200
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28071199 eV

  ML energy  without entropy=     -320.28071199  ML energy(sigma->0) =     -320.28071199

      MLFF:  cpu time      0.0102: real time      0.0147
     LOOP+:  cpu time      0.0102: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.27600478 E(eV): -.32028071E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1301  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85184   -14.73772   -12.11374     0.26423    -0.39325     0.25952
  in kB     -27.58356   -29.34764   -24.12244     0.52617    -0.78309     0.51678
  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.   -27.583     -29.348     -24.122       0.526      -0.783       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)
 -----------------------------------------------------------------------------------
      2.15433      0.27588      6.57347         0.002270     -0.000441      0.002094
     -4.29363      2.28582      9.11557         0.000110     -0.010083     -0.009731
      1.04674     -1.73078      4.82944        -0.024489      0.018391     -0.001205
      0.05096     -1.41557      5.17008        -0.005146      0.009459     -0.001754
      1.00436     -2.14211      3.81480        -0.006280      0.003826     -0.000084
      1.48014     -2.46401      5.51866        -0.010032      0.003251      0.000761
     -1.07811      5.12358      4.80749        -0.001643      0.000363      0.000535
     -4.19057     -3.36808      7.79684        -0.000002      0.000278      0.001093
     -3.33257     -0.84809      7.89855        -0.000241      0.000223      0.002509
     -1.68056      0.08946      9.79283         0.000841      0.002296      0.000624
     -1.71574      1.33447      2.42981         0.000249     -0.000056      0.001269
     -1.66115      1.08829      7.33904        -0.000129     -0.001322     -0.001352
     -1.03966      1.89109      4.89202         0.008190     -0.006279     -0.000099
     -0.79353      3.52823      6.95327         0.000506     -0.001324     -0.001903
     -0.74290     -1.38148      7.76900        -0.000274     -0.000429      0.002831
     -0.51510     -1.06125     11.93773         0.000623     -0.000676     -0.000681
     -4.58945      1.48285      9.87862         0.006982     -0.003493      0.000532
      0.78206     -3.49197      7.71635        -0.001142     -0.000803      0.000185
      0.87599      5.52756      6.61114         0.001243     -0.001057     -0.002337
      0.79687      1.11594      3.10371         0.002707      0.001370     -0.008540
      0.86166     -1.86457      9.84269         0.002374     -0.000966      0.000102
      0.91220      1.47206      6.64751         0.002016     -0.000061      0.007921
      1.55111     -4.91567      9.80838         0.001868      0.000261      0.000485
      1.91759     -1.09746      7.56951         0.000213     -0.002082     -0.001506
      1.93950     -0.54086      4.84808        -0.005570      0.004259     -0.000260
     -2.11560      1.01780     12.22531         0.000437     -0.001010      0.000993
     -5.83165     -1.32030      7.21977         0.000464     -0.000218      0.000116
     -1.68414      6.00373      7.15758         0.002115     -0.002096      0.002305
      3.40994      1.21977      3.51654         0.001695     -0.001212      0.002300
      3.73660      0.89365      6.56876         0.001946     -0.001984     -0.000764
      4.57399      3.38364      6.99631         0.000105     -0.000646      0.000080
     -4.59717     -1.82778      8.14952        -0.000533      0.000103      0.001900
     -1.84777     -0.26920      8.20677        -0.000064      0.000743      0.002272
     -1.84699     -0.32960     11.35934         0.001247     -0.000192     -0.000114
     -0.64723      5.03004      6.36337         0.001530     -0.001598     -0.000260
     -0.59891      1.97286      6.46719         0.004117     -0.003027      0.002288
     -0.55515      1.98153      3.34662         0.004588     -0.001394     -0.002345
      0.73312     -1.93886      8.23264         0.000433     -0.001133      0.000451
      0.76585     -1.94343     11.44931         0.001265     -0.001151     -0.000085
      0.92503     -4.99031      8.31741         0.001935     -0.000621      0.001247
      2.12930      0.27340      3.36175         0.001773      0.001417     -0.002073
      4.97432      1.88207      6.45358         0.001704     -0.000886      0.000200
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28076861 eV

  ML energy  without entropy=     -320.28076861  ML energy(sigma->0) =     -320.28076861

      MLFF:  cpu time      0.0114: real time      0.0123
     LOOP+:  cpu time      0.0114: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.27764452 E(eV): -.32028077E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1302  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.85081   -14.73692   -12.11237     0.26364    -0.39289     0.25892
  in kB     -27.58152   -29.34604   -24.11971     0.52499    -0.78238     0.51559
  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.   -27.581     -29.346     -24.120       0.525      -0.782       0.516
  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)
 -----------------------------------------------------------------------------------
      2.15435      0.27588      6.57349         0.002275     -0.000441      0.002095
     -4.29363      2.28561      9.11537         0.000097     -0.010108     -0.009731
      1.04622     -1.73039      4.82942        -0.024493      0.018406     -0.001195
      0.05052     -1.41477      5.16993        -0.005146      0.009467     -0.001761
      1.00383     -2.14179      3.81479        -0.006276      0.003826     -0.000080
      1.47929     -2.46374      5.51872        -0.010040      0.003261      0.000763
     -1.07814      5.12359      4.80749        -0.001643      0.000369      0.000535
     -4.19057     -3.36808      7.79686        -0.000005      0.000278      0.001096
     -3.33257     -0.84809      7.89859        -0.000240      0.000220      0.002507
     -1.68055      0.08949      9.79284         0.000838      0.002304      0.000626
     -1.71574      1.33447      2.42983         0.000250     -0.000056      0.001269
     -1.66115      1.08827      7.33901        -0.000128     -0.001324     -0.001354
     -1.03953      1.89099      4.89202         0.008197     -0.006290     -0.000101
     -0.79352      3.52821      6.95324         0.000508     -0.001327     -0.001909
     -0.74291     -1.38149      7.76905        -0.000272     -0.000428      0.002834
     -0.51509     -1.06126     11.93772         0.000622     -0.000676     -0.000686
     -4.58934      1.48280      9.87863         0.006970     -0.003515      0.000538
      0.78205     -3.49198      7.71635        -0.001140     -0.000802      0.000186
      0.87601      5.52754      6.61110         0.001242     -0.001054     -0.002335
      0.79692      1.11596      3.10358         0.002709      0.001372     -0.008547
      0.86169     -1.86459      9.84269         0.002378     -0.000964      0.000103
      0.91223      1.47206      6.64764         0.002016     -0.000062      0.007927
      1.55114     -4.91566      9.80839         0.001869      0.000260      0.000485
      1.91760     -1.09750      7.56949         0.000215     -0.002080     -0.001506
      1.93941     -0.54080      4.84808        -0.005575      0.004269     -0.000260
     -2.11560      1.01778     12.22532         0.000440     -0.001009      0.000992
     -5.83164     -1.32030      7.21977         0.000464     -0.000216      0.000117
     -1.68411      6.00370      7.15762         0.002114     -0.002102      0.002309
      3.40997      1.21975      3.51658         0.001696     -0.001211      0.002295
      3.73663      0.89362      6.56875         0.001946     -0.001988     -0.000764
      4.57399      3.38363      6.99631         0.000107     -0.000645      0.000079
     -4.59717     -1.82778      8.14954        -0.000534      0.000104      0.001902
     -1.84777     -0.26920      8.20679        -0.000065      0.000742      0.002273
     -1.84698     -0.32961     11.35934         0.001246     -0.000190     -0.000113
     -0.64721      5.03003      6.36337         0.001530     -0.001600     -0.000260
     -0.59887      1.97283      6.46722         0.004119     -0.003028      0.002288
     -0.55510      1.98152      3.34659         0.004591     -0.001398     -0.002348
      0.73313     -1.93887      8.23264         0.000434     -0.001131      0.000453
      0.76586     -1.94344     11.44931         0.001267     -0.001149     -0.000085
      0.92505     -4.99031      8.31742         0.001938     -0.000620      0.001246
      2.12932      0.27341      3.36174         0.001775      0.001421     -0.002080
      4.97434      1.88206      6.45358         0.001706     -0.000884      0.000199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28082528 eV

  ML energy  without entropy=     -320.28082528  ML energy(sigma->0) =     -320.28082528

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.27928435 E(eV): -.32028083E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1303  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84979   -14.73607   -12.11099     0.26306    -0.39253     0.25833
  in kB     -27.57947   -29.34435   -24.11696     0.52383    -0.78165     0.51441
  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.   -27.579     -29.344     -24.117       0.524      -0.782       0.514
  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)
 -----------------------------------------------------------------------------------
      2.15437      0.27588      6.57351         0.002280     -0.000440      0.002096
     -4.29362      2.28540      9.11516         0.000084     -0.010132     -0.009731
      1.04570     -1.73000      4.82939        -0.024499      0.018422     -0.001190
      0.05008     -1.41397      5.16978        -0.005144      0.009475     -0.001769
      1.00329     -2.14146      3.81479        -0.006271      0.003826     -0.000074
      1.47844     -2.46347      5.51878        -0.010045      0.003268      0.000767
     -1.07817      5.12359      4.80750        -0.001642      0.000374      0.000536
     -4.19057     -3.36807      7.79687        -0.000008      0.000277      0.001099
     -3.33258     -0.84808      7.89863        -0.000239      0.000218      0.002505
     -1.68053      0.08953      9.79285         0.000835      0.002307      0.000626
     -1.71574      1.33447      2.42985         0.000250     -0.000057      0.001268
     -1.66115      1.08825      7.33899        -0.000128     -0.001325     -0.001355
     -1.03940      1.89089      4.89202         0.008203     -0.006301     -0.000102
     -0.79351      3.52819      6.95321         0.000510     -0.001330     -0.001916
     -0.74291     -1.38150      7.76909        -0.000271     -0.000426      0.002836
     -0.51508     -1.06127     11.93771         0.000621     -0.000675     -0.000690
     -4.58923      1.48275      9.87864         0.006958     -0.003538      0.000545
      0.78203     -3.49200      7.71636        -0.001139     -0.000801      0.000186
      0.87603      5.52753      6.61106         0.001240     -0.001051     -0.002334
      0.79696      1.11599      3.10344         0.002711      0.001373     -0.008555
      0.86173     -1.86460      9.84270         0.002381     -0.000962      0.000103
      0.91227      1.47206      6.64777         0.002016     -0.000062      0.007932
      1.55117     -4.91566      9.80840         0.001869      0.000259      0.000485
      1.91760     -1.09753      7.56946         0.000217     -0.002077     -0.001506
      1.93933     -0.54073      4.84807        -0.005579      0.004278     -0.000259
     -2.11559      1.01777     12.22534         0.000443     -0.001007      0.000992
     -5.83163     -1.32031      7.21977         0.000465     -0.000215      0.000118
     -1.68407      6.00366      7.15766         0.002112     -0.002108      0.002314
      3.40999      1.21973      3.51661         0.001698     -0.001211      0.002290
      3.73666      0.89359      6.56874         0.001948     -0.001987     -0.000764
      4.57399      3.38362      6.99631         0.000108     -0.000644      0.000078
     -4.59718     -1.82778      8.14956        -0.000535      0.000104      0.001903
     -1.84777     -0.26919      8.20681        -0.000066      0.000742      0.002274
     -1.84697     -0.32961     11.35934         0.001245     -0.000188     -0.000113
     -0.64720      5.03001      6.36337         0.001529     -0.001602     -0.000259
     -0.59883      1.97280      6.46724         0.004120     -0.003029      0.002288
     -0.55506      1.98150      3.34657         0.004594     -0.001402     -0.002350
      0.73313     -1.93888      8.23265         0.000435     -0.001130      0.000455
      0.76587     -1.94345     11.44931         0.001269     -0.001147     -0.000086
      0.92506     -4.99032      8.31743         0.001941     -0.000618      0.001245
      2.12934      0.27343      3.36172         0.001777      0.001425     -0.002087
      4.97435      1.88205      6.45359         0.001709     -0.000882      0.000199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28088198 eV

  ML energy  without entropy=     -320.28088198  ML energy(sigma->0) =     -320.28088198

      MLFF:  cpu time      0.0103: real time      0.0138
     LOOP+:  cpu time      0.0103: real time      0.0138

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.28092426 E(eV): -.32028088E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1304  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84875   -14.73521   -12.10961     0.26248    -0.39216     0.25773
  in kB     -27.57742   -29.34265   -24.11421     0.52267    -0.78092     0.51323
  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.   -27.577     -29.343     -24.114       0.523      -0.781       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)
 -----------------------------------------------------------------------------------
      2.15439      0.27587      6.57353         0.002284     -0.000440      0.002097
     -4.29362      2.28519      9.11495         0.000070     -0.010157     -0.009731
      1.04518     -1.72961      4.82937        -0.024507      0.018441     -0.001188
      0.04964     -1.41317      5.16964        -0.005143      0.009483     -0.001776
      1.00276     -2.14114      3.81478        -0.006267      0.003826     -0.000070
      1.47759     -2.46320      5.51884        -0.010050      0.003273      0.000774
     -1.07819      5.12360      4.80751        -0.001642      0.000380      0.000537
     -4.19057     -3.36807      7.79689        -0.000012      0.000277      0.001102
     -3.33258     -0.84808      7.89867        -0.000238      0.000215      0.002503
     -1.68052      0.08957      9.79286         0.000831      0.002309      0.000626
     -1.71573      1.33447      2.42987         0.000250     -0.000058      0.001268
     -1.66115      1.08823      7.33897        -0.000127     -0.001327     -0.001357
     -1.03927      1.89080      4.89202         0.008209     -0.006311     -0.000104
     -0.79350      3.52817      6.95318         0.000512     -0.001331     -0.001922
     -0.74292     -1.38150      7.76914        -0.000269     -0.000425      0.002839
     -0.51507     -1.06128     11.93770         0.000619     -0.000675     -0.000694
     -4.58911      1.48269      9.87864         0.006947     -0.003561      0.000552
      0.78201     -3.49201      7.71636        -0.001137     -0.000799      0.000187
      0.87605      5.52751      6.61103         0.001239     -0.001048     -0.002332
      0.79700      1.11601      3.10331         0.002714      0.001375     -0.008563
      0.86177     -1.86462      9.84270         0.002385     -0.000960      0.000103
      0.91230      1.47206      6.64789         0.002016     -0.000062      0.007937
      1.55120     -4.91565      9.80840         0.001870      0.000259      0.000485
      1.91760     -1.09756      7.56944         0.000219     -0.002074     -0.001506
      1.93924     -0.54066      4.84807        -0.005584      0.004286     -0.000257
     -2.11558      1.01775     12.22535         0.000446     -0.001005      0.000992
     -5.83162     -1.32031      7.21978         0.000465     -0.000214      0.000119
     -1.68404      6.00363      7.15769         0.002111     -0.002114      0.002319
      3.41002      1.21971      3.51665         0.001700     -0.001210      0.002285
      3.73669      0.89355      6.56873         0.001951     -0.001985     -0.000763
      4.57399      3.38361      6.99631         0.000109     -0.000643      0.000077
     -4.59718     -1.82778      8.14958        -0.000537      0.000104      0.001904
     -1.84777     -0.26918      8.20683        -0.000066      0.000742      0.002275
     -1.84696     -0.32961     11.35934         0.001244     -0.000186     -0.000113
     -0.64718      5.03000      6.36336         0.001529     -0.001603     -0.000259
     -0.59880      1.97277      6.46726         0.004123     -0.003030      0.002287
     -0.55502      1.98149      3.34655         0.004597     -0.001406     -0.002353
      0.73313     -1.93889      8.23265         0.000436     -0.001129      0.000458
      0.76589     -1.94346     11.44931         0.001272     -0.001146     -0.000087
      0.92508     -4.99032      8.31744         0.001944     -0.000616      0.001244
      2.12935      0.27344      3.36170         0.001778      0.001428     -0.002093
      4.97437      1.88204      6.45359         0.001711     -0.000881      0.000199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28093872 eV

  ML energy  without entropy=     -320.28093872  ML energy(sigma->0) =     -320.28093872

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.28256424 E(eV): -.32028094E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1305  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84772   -14.73436   -12.10822     0.26189    -0.39179     0.25714
  in kB     -27.57536   -29.34095   -24.11145     0.52152    -0.78019     0.51205
  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.   -27.575     -29.341     -24.111       0.521      -0.780       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)
 -----------------------------------------------------------------------------------
      2.15441      0.27587      6.57355         0.002288     -0.000439      0.002098
     -4.29362      2.28497      9.11475         0.000057     -0.010182     -0.009731
      1.04466     -1.72922      4.82934        -0.024513      0.018461     -0.001187
      0.04921     -1.41236      5.16949        -0.005143      0.009490     -0.001783
      1.00222     -2.14081      3.81477        -0.006263      0.003826     -0.000067
      1.47673     -2.46292      5.51891        -0.010055      0.003279      0.000782
     -1.07822      5.12360      4.80752        -0.001641      0.000385      0.000537
     -4.19057     -3.36807      7.79691        -0.000015      0.000276      0.001104
     -3.33258     -0.84808      7.89871        -0.000237      0.000212      0.002502
     -1.68051      0.08960      9.79287         0.000827      0.002311      0.000625
     -1.71573      1.33447      2.42989         0.000250     -0.000059      0.001267
     -1.66116      1.08821      7.33895        -0.000127     -0.001328     -0.001359
     -1.03914      1.89070      4.89202         0.008215     -0.006322     -0.000105
     -0.79350      3.52815      6.95315         0.000513     -0.001332     -0.001928
     -0.74292     -1.38151      7.76918        -0.000268     -0.000424      0.002842
     -0.51506     -1.06129     11.93769         0.000617     -0.000674     -0.000698
     -4.58900      1.48264      9.87865         0.006935     -0.003584      0.000558
      0.78199     -3.49202      7.71636        -0.001135     -0.000798      0.000188
      0.87607      5.52749      6.61099         0.001237     -0.001046     -0.002331
      0.79705      1.11603      3.10317         0.002716      0.001377     -0.008571
      0.86181     -1.86463      9.84270         0.002389     -0.000959      0.000104
      0.91233      1.47206      6.64802         0.002016     -0.000063      0.007943
      1.55123     -4.91565      9.80841         0.001870      0.000258      0.000485
      1.91761     -1.09759      7.56942         0.000222     -0.002071     -0.001507
      1.93915     -0.54059      4.84807        -0.005588      0.004293     -0.000255
     -2.11558      1.01773     12.22537         0.000448     -0.001003      0.000992
     -5.83162     -1.32032      7.21978         0.000465     -0.000212      0.000120
     -1.68401      6.00360      7.15773         0.002109     -0.002121      0.002323
      3.41005      1.21969      3.51669         0.001702     -0.001210      0.002281
      3.73672      0.89352      6.56871         0.001954     -0.001983     -0.000762
      4.57399      3.38360      6.99632         0.000110     -0.000642      0.000076
     -4.59719     -1.82778      8.14959        -0.000538      0.000105      0.001906
     -1.84777     -0.26918      8.20685        -0.000067      0.000743      0.002276
     -1.84695     -0.32961     11.35934         0.001243     -0.000184     -0.000113
     -0.64717      5.02998      6.36336         0.001528     -0.001603     -0.000259
     -0.59876      1.97275      6.46728         0.004125     -0.003033      0.002287
     -0.55498      1.98148      3.34653         0.004600     -0.001410     -0.002356
      0.73314     -1.93890      8.23266         0.000436     -0.001127      0.000460
      0.76590     -1.94347     11.44931         0.001274     -0.001144     -0.000088
      0.92510     -4.99033      8.31745         0.001947     -0.000615      0.001243
      2.12937      0.27345      3.36168         0.001780      0.001431     -0.002100
      4.97438      1.88204      6.45359         0.001714     -0.000879      0.000199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28099550 eV

  ML energy  without entropy=     -320.28099550  ML energy(sigma->0) =     -320.28099550

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.28420430 E(eV): -.32028100E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1306  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84668   -14.73350   -12.10678     0.26131    -0.39144     0.25654
  in kB     -27.57329   -29.33923   -24.10859     0.52036    -0.77949     0.51085
  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.   -27.573     -29.339     -24.109       0.520      -0.779       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)
 -----------------------------------------------------------------------------------
      2.15444      0.27586      6.57357         0.002291     -0.000438      0.002099
     -4.29361      2.28476      9.11454         0.000043     -0.010208     -0.009725
      1.04414     -1.72883      4.82931        -0.024517      0.018481     -0.001185
      0.04877     -1.41156      5.16934        -0.005144      0.009497     -0.001788
      1.00169     -2.14048      3.81476        -0.006260      0.003825     -0.000065
      1.47588     -2.46265      5.51897        -0.010060      0.003285      0.000789
     -1.07824      5.12361      4.80753        -0.001641      0.000390      0.000538
     -4.19057     -3.36806      7.79693        -0.000018      0.000276      0.001107
     -3.33259     -0.84807      7.89875        -0.000236      0.000210      0.002500
     -1.68049      0.08964      9.79288         0.000823      0.002313      0.000625
     -1.71572      1.33447      2.42991         0.000251     -0.000060      0.001267
     -1.66116      1.08819      7.33893        -0.000127     -0.001329     -0.001361
     -1.03901      1.89060      4.89201         0.008221     -0.006333     -0.000106
     -0.79349      3.52813      6.95312         0.000515     -0.001333     -0.001934
     -0.74293     -1.38152      7.76923        -0.000267     -0.000423      0.002845
     -0.51505     -1.06130     11.93768         0.000616     -0.000673     -0.000701
     -4.58889      1.48258      9.87866         0.006923     -0.003607      0.000565
      0.78197     -3.49203      7.71637        -0.001133     -0.000797      0.000189
      0.87609      5.52747      6.61095         0.001236     -0.001043     -0.002329
      0.79709      1.11605      3.10303         0.002719      0.001379     -0.008579
      0.86184     -1.86465      9.84270         0.002392     -0.000957      0.000104
      0.91236      1.47206      6.64814         0.002016     -0.000063      0.007948
      1.55126     -4.91565      9.80842         0.001871      0.000257      0.000485
      1.91761     -1.09763      7.56939         0.000224     -0.002068     -0.001507
      1.93906     -0.54053      4.84806        -0.005592      0.004300     -0.000254
     -2.11557      1.01772     12.22538         0.000451     -0.001002      0.000992
     -5.83161     -1.32032      7.21978         0.000465     -0.000211      0.000121
     -1.68397      6.00356      7.15777         0.002108     -0.002127      0.002328
      3.41008      1.21968      3.51672         0.001704     -0.001209      0.002276
      3.73675      0.89349      6.56870         0.001956     -0.001981     -0.000761
      4.57399      3.38359      6.99632         0.000111     -0.000641      0.000075
     -4.59719     -1.82778      8.14961        -0.000539      0.000105      0.001907
     -1.84777     -0.26917      8.20687        -0.000067      0.000743      0.002278
     -1.84693     -0.32961     11.35934         0.001241     -0.000182     -0.000114
     -0.64716      5.02997      6.36336         0.001528     -0.001603     -0.000260
     -0.59872      1.97272      6.46730         0.004129     -0.003036      0.002286
     -0.55494      1.98147      3.34651         0.004603     -0.001414     -0.002359
      0.73314     -1.93891      8.23266         0.000437     -0.001125      0.000463
      0.76591     -1.94348     11.44931         0.001278     -0.001141     -0.000095
      0.92512     -4.99033      8.31747         0.001950     -0.000613      0.001242
      2.12938      0.27346      3.36166         0.001782      0.001434     -0.002106
      4.97440      1.88203      6.45359         0.001716     -0.000878      0.000199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28105231 eV

  ML energy  without entropy=     -320.28105231  ML energy(sigma->0) =     -320.28105231

      MLFF:  cpu time      0.0101: real time      0.0191
     LOOP+:  cpu time      0.0101: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.28584442 E(eV): -.32028105E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1307  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84564   -14.73264   -12.10539     0.26073    -0.39107     0.25595
  in kB     -27.57121   -29.33752   -24.10580     0.51920    -0.77876     0.50967
  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.   -27.571     -29.337     -24.106       0.519      -0.779       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)
 -----------------------------------------------------------------------------------
      2.15446      0.27586      6.57359         0.002295     -0.000436      0.002101
     -4.29361      2.28455      9.11433         0.000030     -0.010231     -0.009726
      1.04362     -1.72844      4.82929        -0.024519      0.018498     -0.001183
      0.04833     -1.41076      5.16919        -0.005146      0.009504     -0.001793
      1.00115     -2.14016      3.81475        -0.006256      0.003825     -0.000065
      1.47503     -2.46237      5.51903        -0.010066      0.003294      0.000796
     -1.07827      5.12361      4.80754        -0.001640      0.000396      0.000538
     -4.19057     -3.36806      7.79694        -0.000021      0.000275      0.001110
     -3.33259     -0.84807      7.89879        -0.000235      0.000207      0.002498
     -1.68048      0.08968      9.79289         0.000819      0.002315      0.000625
     -1.71572      1.33447      2.42993         0.000251     -0.000060      0.001266
     -1.66116      1.08817      7.33891        -0.000126     -0.001331     -0.001363
     -1.03888      1.89050      4.89201         0.008227     -0.006343     -0.000107
     -0.79348      3.52811      6.95309         0.000516     -0.001333     -0.001939
     -0.74293     -1.38153      7.76927        -0.000265     -0.000422      0.002848
     -0.51504     -1.06131     11.93766         0.000615     -0.000673     -0.000704
     -4.58878      1.48253      9.87867         0.006910     -0.003632      0.000573
      0.78195     -3.49205      7.71637        -0.001131     -0.000795      0.000190
      0.87611      5.52746      6.61091         0.001234     -0.001041     -0.002327
      0.79713      1.11607      3.10290         0.002721      0.001380     -0.008588
      0.86188     -1.86466      9.84270         0.002396     -0.000955      0.000104
      0.91239      1.47206      6.64827         0.002015     -0.000063      0.007954
      1.55129     -4.91564      9.80843         0.001872      0.000257      0.000484
      1.91762     -1.09766      7.56937         0.000226     -0.002066     -0.001507
      1.93897     -0.54046      4.84806        -0.005597      0.004306     -0.000252
     -2.11556      1.01770     12.22540         0.000454     -0.001000      0.000992
     -5.83160     -1.32032      7.21978         0.000465     -0.000209      0.000122
     -1.68394      6.00353      7.15780         0.002106     -0.002133      0.002334
      3.41010      1.21966      3.51676         0.001705     -0.001208      0.002271
      3.73678      0.89346      6.56869         0.001959     -0.001980     -0.000760
      4.57400      3.38358      6.99632         0.000113     -0.000640      0.000075
     -4.59720     -1.82777      8.14963        -0.000540      0.000105      0.001909
     -1.84777     -0.26916      8.20689        -0.000068      0.000744      0.002279
     -1.84692     -0.32962     11.35934         0.001240     -0.000179     -0.000114
     -0.64714      5.02995      6.36336         0.001528     -0.001603     -0.000260
     -0.59868      1.97269      6.46732         0.004132     -0.003039      0.002285
     -0.55490      1.98145      3.34649         0.004606     -0.001418     -0.002361
      0.73314     -1.93892      8.23267         0.000439     -0.001123      0.000465
      0.76592     -1.94349     11.44931         0.001281     -0.001139     -0.000096
      0.92513     -4.99034      8.31748         0.001953     -0.000612      0.001241
      2.12940      0.27348      3.36164         0.001783      0.001437     -0.002112
      4.97441      1.88202      6.45359         0.001719     -0.000876      0.000199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28110916 eV

  ML energy  without entropy=     -320.28110916  ML energy(sigma->0) =     -320.28110916

      MLFF:  cpu time      0.0109: real time      0.0130
     LOOP+:  cpu time      0.0109: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.28748461 E(eV): -.32028111E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1308  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84459   -14.73178   -12.10399     0.26015    -0.39071     0.25535
  in kB     -27.56914   -29.33581   -24.10301     0.51805    -0.77802     0.50849
  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.   -27.569     -29.336     -24.103       0.518      -0.778       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)
 -----------------------------------------------------------------------------------
      2.15448      0.27585      6.57361         0.002298     -0.000434      0.002102
     -4.29361      2.28433      9.11413         0.000017     -0.010254     -0.009727
      1.04311     -1.72805      4.82926        -0.024521      0.018515     -0.001180
      0.04790     -1.40996      5.16904        -0.005148      0.009511     -0.001798
      1.00062     -2.13983      3.81475        -0.006253      0.003824     -0.000065
      1.47418     -2.46210      5.51910        -0.010072      0.003304      0.000801
     -1.07830      5.12362      4.80755        -0.001640      0.000401      0.000539
     -4.19057     -3.36805      7.79696        -0.000025      0.000275      0.001113
     -3.33260     -0.84807      7.89883        -0.000233      0.000204      0.002497
     -1.68047      0.08971      9.79290         0.000816      0.002317      0.000625
     -1.71572      1.33447      2.42995         0.000252     -0.000061      0.001266
     -1.66116      1.08815      7.33889        -0.000126     -0.001332     -0.001365
     -1.03875      1.89040      4.89201         0.008234     -0.006354     -0.000108
     -0.79347      3.52809      6.95306         0.000517     -0.001334     -0.001944
     -0.74294     -1.38153      7.76932        -0.000264     -0.000421      0.002851
     -0.51503     -1.06132     11.93765         0.000614     -0.000673     -0.000708
     -4.58867      1.48247      9.87868         0.006898     -0.003657      0.000581
      0.78194     -3.49206      7.71637        -0.001130     -0.000794      0.000191
      0.87613      5.52744      6.61088         0.001233     -0.001038     -0.002326
      0.79718      1.11610      3.10276         0.002724      0.001382     -0.008596
      0.86192     -1.86468      9.84270         0.002400     -0.000953      0.000104
      0.91243      1.47205      6.64840         0.002016     -0.000064      0.007959
      1.55132     -4.91564      9.80843         0.001872      0.000256      0.000484
      1.91762     -1.09769      7.56934         0.000227     -0.002064     -0.001506
      1.93888     -0.54039      4.84805        -0.005601      0.004312     -0.000251
     -2.11556      1.01769     12.22542         0.000457     -0.000998      0.000992
     -5.83159     -1.32033      7.21978         0.000465     -0.000208      0.000123
     -1.68391      6.00350      7.15784         0.002105     -0.002140      0.002339
      3.41013      1.21964      3.51680         0.001707     -0.001208      0.002266
      3.73681      0.89343      6.56868         0.001961     -0.001978     -0.000759
      4.57400      3.38357      6.99632         0.000114     -0.000639      0.000074
     -4.59720     -1.82777      8.14964        -0.000540      0.000106      0.001910
     -1.84777     -0.26916      8.20691        -0.000068      0.000745      0.002280
     -1.84691     -0.32962     11.35933         0.001238     -0.000177     -0.000115
     -0.64713      5.02994      6.36335         0.001528     -0.001602     -0.000260
     -0.59865      1.97267      6.46734         0.004136     -0.003044      0.002285
     -0.55485      1.98144      3.34647         0.004609     -0.001422     -0.002364
      0.73315     -1.93893      8.23267         0.000441     -0.001121      0.000466
      0.76593     -1.94350     11.44931         0.001283     -0.001138     -0.000096
      0.92515     -4.99035      8.31749         0.001957     -0.000611      0.001240
      2.12942      0.27349      3.36162         0.001784      0.001440     -0.002117
      4.97443      1.88201      6.45359         0.001721     -0.000875      0.000198
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28116605 eV

  ML energy  without entropy=     -320.28116605  ML energy(sigma->0) =     -320.28116605

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.28912488 E(eV): -.32028117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1309  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84355   -14.73092   -12.10259     0.25957    -0.39034     0.25476
  in kB     -27.56706   -29.33410   -24.10022     0.51690    -0.77729     0.50732
  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.   -27.567     -29.334     -24.100       0.517      -0.777       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)
 -----------------------------------------------------------------------------------
      2.15450      0.27585      6.57363         0.002300     -0.000431      0.002103
     -4.29361      2.28412      9.11392         0.000003     -0.010278     -0.009727
      1.04259     -1.72766      4.82924        -0.024523      0.018530     -0.001178
      0.04746     -1.40915      5.16889        -0.005149      0.009518     -0.001803
      1.00009     -2.13951      3.81474        -0.006250      0.003824     -0.000064
      1.47333     -2.46182      5.51916        -0.010079      0.003316      0.000807
     -1.07832      5.12363      4.80755        -0.001639      0.000407      0.000539
     -4.19057     -3.36805      7.79698        -0.000028      0.000275      0.001116
     -3.33260     -0.84806      7.89887        -0.000232      0.000202      0.002495
     -1.68045      0.08975      9.79291         0.000812      0.002319      0.000624
     -1.71571      1.33447      2.42997         0.000252     -0.000062      0.001265
     -1.66116      1.08813      7.33886        -0.000126     -0.001333     -0.001366
     -1.03862      1.89030      4.89201         0.008240     -0.006364     -0.000109
     -0.79346      3.52807      6.95303         0.000518     -0.001334     -0.001949
     -0.74294     -1.38154      7.76936        -0.000262     -0.000421      0.002854
     -0.51502     -1.06134     11.93764         0.000614     -0.000673     -0.000711
     -4.58856      1.48241      9.87869         0.006886     -0.003681      0.000588
      0.78192     -3.49207      7.71637        -0.001128     -0.000792      0.000192
      0.87615      5.52742      6.61084         0.001231     -0.001035     -0.002324
      0.79722      1.11612      3.10263         0.002726      0.001384     -0.008605
      0.86196     -1.86469      9.84271         0.002403     -0.000952      0.000104
      0.91246      1.47205      6.64852         0.002016     -0.000064      0.007965
      1.55135     -4.91563      9.80844         0.001873      0.000256      0.000484
      1.91762     -1.09773      7.56932         0.000228     -0.002063     -0.001505
      1.93879     -0.54032      4.84805        -0.005605      0.004318     -0.000249
     -2.11555      1.01767     12.22543         0.000460     -0.000996      0.000992
     -5.83159     -1.32033      7.21979         0.000465     -0.000207      0.000124
     -1.68387      6.00346      7.15788         0.002103     -0.002146      0.002344
      3.41016      1.21962      3.51683         0.001709     -0.001207      0.002261
      3.73684      0.89340      6.56866         0.001963     -0.001977     -0.000758
      4.57400      3.38356      6.99632         0.000115     -0.000637      0.000073
     -4.59721     -1.82777      8.14966        -0.000541      0.000106      0.001912
     -1.84778     -0.26915      8.20693        -0.000069      0.000746      0.002281
     -1.84690     -0.32962     11.35933         0.001236     -0.000174     -0.000116
     -0.64711      5.02992      6.36335         0.001529     -0.001601     -0.000261
     -0.59861      1.97264      6.46736         0.004139     -0.003049      0.002284
     -0.55481      1.98143      3.34645         0.004612     -0.001426     -0.002367
      0.73315     -1.93894      8.23267         0.000443     -0.001118      0.000468
      0.76594     -1.94351     11.44931         0.001285     -0.001137     -0.000096
      0.92517     -4.99035      8.31750         0.001960     -0.000611      0.001239
      2.12943      0.27350      3.36160         0.001786      0.001442     -0.002122
      4.97445      1.88200      6.45360         0.001724     -0.000873      0.000198
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28122297 eV

  ML energy  without entropy=     -320.28122297  ML energy(sigma->0) =     -320.28122297

      MLFF:  cpu time      0.0101: real time      0.0161
     LOOP+:  cpu time      0.0101: real time      0.0161

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.29076524 E(eV): -.32028122E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1310  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84251   -14.73006   -12.10118     0.25900    -0.38997     0.25417
  in kB     -27.56498   -29.33239   -24.09743     0.51575    -0.77655     0.50614
  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.   -27.565     -29.332     -24.097       0.516      -0.777       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)
 -----------------------------------------------------------------------------------
      2.15452      0.27585      6.57365         0.002303     -0.000428      0.002104
     -4.29361      2.28390      9.11371        -0.000011     -0.010302     -0.009725
      1.04207     -1.72727      4.82921        -0.024527      0.018546     -0.001177
      0.04702     -1.40835      5.16874        -0.005149      0.009524     -0.001809
      0.99956     -2.13919      3.81474        -0.006247      0.003825     -0.000062
      1.47248     -2.46154      5.51923        -0.010086      0.003327      0.000812
     -1.07835      5.12363      4.80756        -0.001639      0.000412      0.000539
     -4.19057     -3.36804      7.79700        -0.000031      0.000274      0.001119
     -3.33260     -0.84806      7.89891        -0.000231      0.000199      0.002493
     -1.68044      0.08979      9.79292         0.000808      0.002321      0.000624
     -1.71571      1.33447      2.42999         0.000253     -0.000062      0.001265
     -1.66117      1.08810      7.33884        -0.000125     -0.001334     -0.001368
     -1.03849      1.89020      4.89201         0.008246     -0.006375     -0.000110
     -0.79346      3.52804      6.95300         0.000518     -0.001335     -0.001954
     -0.74294     -1.38155      7.76941        -0.000261     -0.000420      0.002857
     -0.51501     -1.06135     11.93763         0.000613     -0.000673     -0.000714
     -4.58845      1.48236      9.87869         0.006874     -0.003704      0.000593
      0.78190     -3.49209      7.71638        -0.001126     -0.000791      0.000193
      0.87617      5.52741      6.61080         0.001230     -0.001033     -0.002322
      0.79726      1.11614      3.10249         0.002729      0.001386     -0.008614
      0.86200     -1.86471      9.84271         0.002407     -0.000950      0.000103
      0.91249      1.47205      6.64865         0.002017     -0.000065      0.007971
      1.55138     -4.91563      9.80845         0.001874      0.000256      0.000483
      1.91763     -1.09776      7.56930         0.000229     -0.002063     -0.001503
      1.93871     -0.54025      4.84805        -0.005609      0.004323     -0.000249
     -2.11554      1.01765     12.22545         0.000463     -0.000994      0.000993
     -5.83158     -1.32033      7.21979         0.000465     -0.000205      0.000125
     -1.68384      6.00343      7.15791         0.002102     -0.002152      0.002349
      3.41018      1.21960      3.51687         0.001711     -0.001207      0.002256
      3.73688      0.89336      6.56865         0.001964     -0.001976     -0.000758
      4.57400      3.38355      6.99632         0.000116     -0.000636      0.000072
     -4.59721     -1.82777      8.14968        -0.000542      0.000107      0.001913
     -1.84778     -0.26914      8.20696        -0.000070      0.000747      0.002281
     -1.84689     -0.32962     11.35933         0.001234     -0.000171     -0.000117
     -0.64710      5.02991      6.36335         0.001529     -0.001600     -0.000261
     -0.59857      1.97261      6.46738         0.004143     -0.003054      0.002283
     -0.55477      1.98142      3.34642         0.004614     -0.001429     -0.002370
      0.73316     -1.93895      8.23268         0.000446     -0.001115      0.000469
      0.76596     -1.94352     11.44931         0.001287     -0.001135     -0.000096
      0.92519     -4.99036      8.31751         0.001963     -0.000610      0.001238
      2.12945      0.27352      3.36159         0.001787      0.001444     -0.002126
      4.97446      1.88200      6.45360         0.001727     -0.000871      0.000198
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28127993 eV

  ML energy  without entropy=     -320.28127993  ML energy(sigma->0) =     -320.28127993

      MLFF:  cpu time      0.0101: real time      0.0146
     LOOP+:  cpu time      0.0101: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.29240567 E(eV): -.32028128E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1311  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84146   -14.72920   -12.09978     0.25842    -0.38960     0.25358
  in kB     -27.56290   -29.33067   -24.09463     0.51460    -0.77582     0.50497
  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.   -27.563     -29.331     -24.095       0.514      -0.776       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)
 -----------------------------------------------------------------------------------
      2.15454      0.27584      6.57367         0.002306     -0.000425      0.002105
     -4.29360      2.28369      9.11351        -0.000025     -0.010328     -0.009723
      1.04155     -1.72688      4.82919        -0.024533      0.018563     -0.001177
      0.04659     -1.40755      5.16859        -0.005148      0.009529     -0.001815
      0.99903     -2.13886      3.81473        -0.006244      0.003825     -0.000059
      1.47162     -2.46126      5.51930        -0.010091      0.003337      0.000818
     -1.07837      5.12364      4.80757        -0.001639      0.000418      0.000540
     -4.19057     -3.36804      7.79701        -0.000034      0.000274      0.001121
     -3.33261     -0.84806      7.89895        -0.000230      0.000196      0.002492
     -1.68043      0.08982      9.79293         0.000804      0.002323      0.000624
     -1.71570      1.33447      2.43001         0.000254     -0.000063      0.001265
     -1.66117      1.08808      7.33882        -0.000125     -0.001335     -0.001370
     -1.03836      1.89009      4.89201         0.008252     -0.006385     -0.000110
     -0.79345      3.52802      6.95297         0.000519     -0.001336     -0.001959
     -0.74295     -1.38155      7.76945        -0.000260     -0.000419      0.002860
     -0.51500     -1.06136     11.93762         0.000613     -0.000673     -0.000716
     -4.58834      1.48230      9.87870         0.006863     -0.003727      0.000598
      0.78188     -3.49210      7.71638        -0.001124     -0.000789      0.000194
      0.87619      5.52739      6.61077         0.001229     -0.001030     -0.002321
      0.79730      1.11616      3.10235         0.002732      0.001388     -0.008623
      0.86203     -1.86472      9.84271         0.002411     -0.000949      0.000103
      0.91252      1.47205      6.64877         0.002018     -0.000066      0.007976
      1.55141     -4.91562      9.80846         0.001874      0.000255      0.000483
      1.91763     -1.09779      7.56927         0.000230     -0.002062     -0.001502
      1.93862     -0.54019      4.84804        -0.005613      0.004329     -0.000248
     -2.11554      1.01764     12.22546         0.000465     -0.000993      0.000992
     -5.83157     -1.32034      7.21979         0.000465     -0.000204      0.000126
     -1.68380      6.00340      7.15795         0.002100     -0.002158      0.002355
      3.41021      1.21958      3.51691         0.001712     -0.001206      0.002252
      3.73691      0.89333      6.56864         0.001965     -0.001975     -0.000757
      4.57400      3.38354      6.99632         0.000117     -0.000635      0.000071
     -4.59722     -1.82777      8.14970        -0.000543      0.000107      0.001915
     -1.84778     -0.26914      8.20698        -0.000070      0.000748      0.002282
     -1.84688     -0.32962     11.35933         0.001232     -0.000168     -0.000118
     -0.64709      5.02990      6.36335         0.001529     -0.001598     -0.000262
     -0.59854      1.97258      6.46740         0.004147     -0.003058      0.002282
     -0.55473      1.98140      3.34640         0.004617     -0.001433     -0.002372
      0.73316     -1.93896      8.23268         0.000450     -0.001111      0.000469
      0.76597     -1.94353     11.44931         0.001289     -0.001133     -0.000096
      0.92521     -4.99036      8.31752         0.001967     -0.000609      0.001238
      2.12947      0.27353      3.36157         0.001789      0.001446     -0.002130
      4.97448      1.88199      6.45360         0.001730     -0.000870      0.000198
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28133693 eV

  ML energy  without entropy=     -320.28133693  ML energy(sigma->0) =     -320.28133693

      MLFF:  cpu time      0.0113: real time      0.0122
     LOOP+:  cpu time      0.0113: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.29404618 E(eV): -.32028134E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1312  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.84041   -14.72833   -12.09837     0.25784    -0.38923     0.25300
  in kB     -27.56081   -29.32895   -24.09183     0.51344    -0.77509     0.50380
  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.   -27.561     -29.329     -24.092       0.513      -0.775       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)
 -----------------------------------------------------------------------------------
      2.15456      0.27584      6.57369         0.002308     -0.000421      0.002106
     -4.29360      2.28347      9.11330        -0.000039     -0.010353     -0.009721
      1.04103     -1.72649      4.82916        -0.024540      0.018581     -0.001179
      0.04615     -1.40674      5.16844        -0.005147      0.009535     -0.001821
      0.99850     -2.13854      3.81472        -0.006240      0.003825     -0.000057
      1.47077     -2.46099      5.51936        -0.010096      0.003345      0.000825
     -1.07840      5.12364      4.80758        -0.001638      0.000423      0.000540
     -4.19057     -3.36803      7.79703        -0.000038      0.000273      0.001124
     -3.33261     -0.84805      7.89899        -0.000229      0.000194      0.002490
     -1.68041      0.08986      9.79294         0.000800      0.002326      0.000624
     -1.71570      1.33447      2.43003         0.000255     -0.000064      0.001264
     -1.66117      1.08806      7.33880        -0.000125     -0.001336     -0.001371
     -1.03823      1.88999      4.89200         0.008258     -0.006395     -0.000111
     -0.79344      3.52800      6.95294         0.000520     -0.001338     -0.001964
     -0.74295     -1.38156      7.76950        -0.000259     -0.000419      0.002862
     -0.51499     -1.06137     11.93761         0.000613     -0.000674     -0.000719
     -4.58823      1.48224      9.87871         0.006851     -0.003749      0.000604
      0.78186     -3.49211      7.71638        -0.001123     -0.000788      0.000195
      0.87621      5.52737      6.61073         0.001228     -0.001027     -0.002319
      0.79735      1.11618      3.10222         0.002734      0.001390     -0.008632
      0.86207     -1.86474      9.84271         0.002415     -0.000947      0.000103
      0.91255      1.47205      6.64890         0.002019     -0.000067      0.007982
      1.55144     -4.91562      9.80846         0.001875      0.000255      0.000483
      1.91763     -1.09783      7.56925         0.000230     -0.002061     -0.001501
      1.93853     -0.54012      4.84804        -0.005617      0.004335     -0.000249
     -2.11553      1.01762     12.22548         0.000468     -0.000991      0.000992
     -5.83157     -1.32034      7.21979         0.000465     -0.000202      0.000127
     -1.68377      6.00336      7.15799         0.002098     -0.002164      0.002360
      3.41024      1.21956      3.51694         0.001714     -0.001206      0.002247
      3.73694      0.89330      6.56863         0.001966     -0.001974     -0.000756
      4.57400      3.38353      6.99632         0.000118     -0.000634      0.000070
     -4.59722     -1.82777      8.14971        -0.000543      0.000108      0.001916
     -1.84778     -0.26913      8.20700        -0.000071      0.000749      0.002282
     -1.84687     -0.32962     11.35933         0.001230     -0.000166     -0.000119
     -0.64707      5.02988      6.36334         0.001529     -0.001596     -0.000262
     -0.59850      1.97256      6.46742         0.004151     -0.003063      0.002282
     -0.55469      1.98139      3.34638         0.004620     -0.001437     -0.002375
      0.73316     -1.93897      8.23269         0.000453     -0.001108      0.000470
      0.76598     -1.94354     11.44931         0.001290     -0.001131     -0.000095
      0.92522     -4.99037      8.31753         0.001970     -0.000608      0.001237
      2.12948      0.27354      3.36155         0.001790      0.001448     -0.002134
      4.97449      1.88198      6.45360         0.001733     -0.000868      0.000198
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28139397 eV

  ML energy  without entropy=     -320.28139397  ML energy(sigma->0) =     -320.28139397

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.29568677 E(eV): -.32028139E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1313  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83936   -14.72746   -12.09696     0.25726    -0.38887     0.25241
  in kB     -27.55872   -29.32721   -24.08902     0.51229    -0.77436     0.50263
  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.   -27.559     -29.327     -24.089       0.512      -0.774       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)
 -----------------------------------------------------------------------------------
      2.15459      0.27583      6.57371         0.002311     -0.000418      0.002108
     -4.29360      2.28326      9.11310        -0.000053     -0.010377     -0.009720
      1.04051     -1.72610      4.82914        -0.024546      0.018599     -0.001179
      0.04572     -1.40594      5.16829        -0.005147      0.009541     -0.001827
      0.99797     -2.13821      3.81472        -0.006237      0.003825     -0.000054
      1.46992     -2.46071      5.51943        -0.010100      0.003353      0.000831
     -1.07843      5.12365      4.80759        -0.001638      0.000429      0.000540
     -4.19057     -3.36803      7.79705        -0.000041      0.000273      0.001127
     -3.33261     -0.84805      7.89903        -0.000227      0.000191      0.002488
     -1.68040      0.08990      9.79295         0.000795      0.002328      0.000624
     -1.71570      1.33446      2.43005         0.000255     -0.000065      0.001264
     -1.66117      1.08804      7.33878        -0.000125     -0.001337     -0.001373
     -1.03809      1.88989      4.89200         0.008265     -0.006405     -0.000112
     -0.79343      3.52798      6.95291         0.000520     -0.001340     -0.001969
     -0.74296     -1.38157      7.76954        -0.000258     -0.000418      0.002865
     -0.51498     -1.06138     11.93760         0.000613     -0.000674     -0.000722
     -4.58812      1.48219      9.87872         0.006839     -0.003773      0.000610
      0.78185     -3.49212      7.71639        -0.001121     -0.000786      0.000196
      0.87623      5.52736      6.61069         0.001227     -0.001024     -0.002317
      0.79739      1.11620      3.10208         0.002737      0.001392     -0.008641
      0.86211     -1.86476      9.84271         0.002418     -0.000946      0.000104
      0.91259      1.47205      6.64903         0.002021     -0.000068      0.007988
      1.55147     -4.91562      9.80847         0.001876      0.000254      0.000483
      1.91764     -1.09786      7.56923         0.000231     -0.002061     -0.001499
      1.93844     -0.54005      4.84803        -0.005621      0.004341     -0.000249
     -2.11552      1.01761     12.22549         0.000471     -0.000989      0.000992
     -5.83156     -1.32034      7.21979         0.000465     -0.000201      0.000128
     -1.68374      6.00333      7.15802         0.002097     -0.002170      0.002366
      3.41026      1.21954      3.51698         0.001715     -0.001206      0.002242
      3.73697      0.89327      6.56862         0.001967     -0.001974     -0.000755
      4.57401      3.38352      6.99633         0.000120     -0.000633      0.000070
     -4.59723     -1.82777      8.14973        -0.000544      0.000108      0.001918
     -1.84778     -0.26912      8.20702        -0.000071      0.000749      0.002282
     -1.84686     -0.32963     11.35933         0.001229     -0.000163     -0.000120
     -0.64706      5.02987      6.36334         0.001530     -0.001594     -0.000262
     -0.59846      1.97253      6.46744         0.004154     -0.003067      0.002281
     -0.55465      1.98138      3.34636         0.004624     -0.001441     -0.002378
      0.73317     -1.93898      8.23269         0.000456     -0.001105      0.000471
      0.76599     -1.94355     11.44930         0.001292     -0.001129     -0.000095
      0.92524     -4.99037      8.31754         0.001973     -0.000607      0.001236
      2.12950      0.27356      3.36153         0.001792      0.001450     -0.002137
      4.97451      1.88197      6.45360         0.001736     -0.000866      0.000198
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28145104 eV

  ML energy  without entropy=     -320.28145104  ML energy(sigma->0) =     -320.28145104

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.29732742 E(eV): -.32028145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1314  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83831   -14.72659   -12.09554     0.25668    -0.38850     0.25182
  in kB     -27.55662   -29.32548   -24.08620     0.51114    -0.77363     0.50146
  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.   -27.556     -29.325     -24.086       0.511      -0.774       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)
 -----------------------------------------------------------------------------------
      2.15461      0.27583      6.57372         0.002313     -0.000414      0.002109
     -4.29360      2.28304      9.11289        -0.000067     -0.010400     -0.009719
      1.03999     -1.72571      4.82911        -0.024551      0.018617     -0.001179
      0.04528     -1.40513      5.16814        -0.005148      0.009547     -0.001833
      0.99744     -2.13789      3.81471        -0.006234      0.003825     -0.000053
      1.46907     -2.46043      5.51950        -0.010104      0.003361      0.000837
     -1.07845      5.12366      4.80760        -0.001638      0.000435      0.000540
     -4.19057     -3.36803      7.79707        -0.000045      0.000272      0.001130
     -3.33262     -0.84805      7.89907        -0.000226      0.000189      0.002487
     -1.68039      0.08993      9.79296         0.000791      0.002330      0.000624
     -1.71569      1.33446      2.43007         0.000256     -0.000065      0.001264
     -1.66117      1.08802      7.33876        -0.000125     -0.001338     -0.001374
     -1.03796      1.88979      4.89200         0.008271     -0.006415     -0.000113
     -0.79342      3.52796      6.95288         0.000521     -0.001341     -0.001974
     -0.74296     -1.38157      7.76959        -0.000257     -0.000417      0.002868
     -0.51497     -1.06139     11.93759         0.000613     -0.000674     -0.000724
     -4.58801      1.48213      9.87873         0.006827     -0.003798      0.000617
      0.78183     -3.49214      7.71639        -0.001119     -0.000785      0.000197
      0.87625      5.52734      6.61065         0.001226     -0.001022     -0.002316
      0.79743      1.11623      3.10194         0.002740      0.001394     -0.008650
      0.86215     -1.86477      9.84271         0.002422     -0.000944      0.000104
      0.91262      1.47205      6.64915         0.002022     -0.000069      0.007994
      1.55150     -4.91561      9.80848         0.001877      0.000254      0.000483
      1.91764     -1.09789      7.56920         0.000232     -0.002060     -0.001499
      1.93835     -0.53998      4.84803        -0.005626      0.004348     -0.000250
     -2.11551      1.01759     12.22551         0.000474     -0.000988      0.000992
     -5.83155     -1.32035      7.21979         0.000465     -0.000199      0.000129
     -1.68370      6.00330      7.15806         0.002095     -0.002175      0.002371
      3.41029      1.21952      3.51701         0.001717     -0.001206      0.002237
      3.73700      0.89324      6.56860         0.001968     -0.001973     -0.000755
      4.57401      3.38351      6.99633         0.000121     -0.000632      0.000069
     -4.59723     -1.82777      8.14975        -0.000544      0.000109      0.001919
     -1.84778     -0.26912      8.20704        -0.000072      0.000750      0.002282
     -1.84684     -0.32963     11.35933         0.001228     -0.000160     -0.000121
     -0.64704      5.02985      6.36334         0.001530     -0.001592     -0.000263
     -0.59842      1.97250      6.46746         0.004158     -0.003071      0.002281
     -0.55461      1.98136      3.34634         0.004627     -0.001445     -0.002380
      0.73317     -1.93899      8.23269         0.000459     -0.001101      0.000472
      0.76600     -1.94357     11.44930         0.001293     -0.001127     -0.000095
      0.92526     -4.99038      8.31756         0.001976     -0.000606      0.001235
      2.12951      0.27357      3.36151         0.001793      0.001452     -0.002140
      4.97452      1.88196      6.45361         0.001739     -0.000864      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28150815 eV

  ML energy  without entropy=     -320.28150815  ML energy(sigma->0) =     -320.28150815

      MLFF:  cpu time      0.0102: real time      0.0162
     LOOP+:  cpu time      0.0102: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.29896813 E(eV): -.32028151E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1315  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83725   -14.72571   -12.09413     0.25611    -0.38813     0.25123
  in kB     -27.55452   -29.32373   -24.08338     0.50999    -0.77290     0.50029
  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.   -27.554     -29.324     -24.083       0.510      -0.773       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)
 -----------------------------------------------------------------------------------
      2.15463      0.27583      6.57374         0.002316     -0.000411      0.002110
     -4.29360      2.28282      9.11269        -0.000081     -0.010422     -0.009718
      1.03948     -1.72532      4.82909        -0.024554      0.018634     -0.001177
      0.04485     -1.40433      5.16799        -0.005150      0.009554     -0.001839
      0.99691     -2.13757      3.81471        -0.006231      0.003824     -0.000052
      1.46822     -2.46015      5.51957        -0.010109      0.003370      0.000841
     -1.07848      5.12366      4.80761        -0.001637      0.000440      0.000541
     -4.19057     -3.36802      7.79708        -0.000048      0.000272      0.001133
     -3.33262     -0.84804      7.89911        -0.000225      0.000186      0.002485
     -1.68037      0.08997      9.79297         0.000787      0.002332      0.000624
     -1.71569      1.33446      2.43009         0.000257     -0.000066      0.001263
     -1.66118      1.08800      7.33873        -0.000125     -0.001339     -0.001376
     -1.03783      1.88969      4.89200         0.008277     -0.006425     -0.000114
     -0.79341      3.52794      6.95285         0.000522     -0.001343     -0.001979
     -0.74297     -1.38158      7.76963        -0.000256     -0.000416      0.002871
     -0.51496     -1.06140     11.93758         0.000612     -0.000675     -0.000727
     -4.58790      1.48207      9.87874         0.006815     -0.003823      0.000624
      0.78181     -3.49215      7.71639        -0.001117     -0.000784      0.000198
      0.87627      5.52732      6.61062         0.001225     -0.001019     -0.002314
      0.79748      1.11625      3.10181         0.002743      0.001396     -0.008658
      0.86219     -1.86479      9.84272         0.002426     -0.000943      0.000105
      0.91265      1.47205      6.64928         0.002024     -0.000069      0.007999
      1.55153     -4.91561      9.80849         0.001878      0.000253      0.000483
      1.91764     -1.09792      7.56918         0.000234     -0.002058     -0.001498
      1.93826     -0.53991      4.84803        -0.005631      0.004354     -0.000251
     -2.11551      1.01757     12.22553         0.000477     -0.000986      0.000992
     -5.83154     -1.32035      7.21980         0.000465     -0.000198      0.000130
     -1.68367      6.00326      7.15810         0.002093     -0.002181      0.002376
      3.41032      1.21950      3.51705         0.001718     -0.001205      0.002233
      3.73703      0.89321      6.56859         0.001969     -0.001972     -0.000754
      4.57401      3.38350      6.99633         0.000122     -0.000631      0.000068
     -4.59724     -1.82777      8.14977        -0.000545      0.000110      0.001920
     -1.84778     -0.26911      8.20706        -0.000072      0.000751      0.002282
     -1.84683     -0.32963     11.35933         0.001226     -0.000158     -0.000121
     -0.64703      5.02984      6.36334         0.001530     -0.001591     -0.000263
     -0.59839      1.97247      6.46748         0.004161     -0.003074      0.002281
     -0.55456      1.98135      3.34632         0.004630     -0.001449     -0.002383
      0.73318     -1.93900      8.23270         0.000462     -0.001098      0.000473
      0.76601     -1.94358     11.44930         0.001294     -0.001125     -0.000096
      0.92528     -4.99038      8.31757         0.001979     -0.000604      0.001234
      2.12953      0.27358      3.36149         0.001795      0.001454     -0.002142
      4.97454      1.88196      6.45361         0.001742     -0.000863      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28156529 eV

  ML energy  without entropy=     -320.28156529  ML energy(sigma->0) =     -320.28156529

      MLFF:  cpu time      0.0108: real time      0.0129
     LOOP+:  cpu time      0.0108: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.30060892 E(eV): -.32028157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1316  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83619   -14.72483   -12.09271     0.25553    -0.38776     0.25064
  in kB     -27.55241   -29.32198   -24.08055     0.50884    -0.77216     0.49912
  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.   -27.552     -29.322     -24.081       0.509      -0.772       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)
 -----------------------------------------------------------------------------------
      2.15465      0.27582      6.57376         0.002318     -0.000408      0.002112
     -4.29360      2.28261      9.11248        -0.000095     -0.010446     -0.009717
      1.03896     -1.72492      4.82906        -0.024557      0.018650     -0.001174
      0.04441     -1.40352      5.16783        -0.005151      0.009561     -0.001845
      0.99638     -2.13724      3.81470        -0.006227      0.003823     -0.000051
      1.46736     -2.45987      5.51963        -0.010113      0.003378      0.000845
     -1.07850      5.12367      4.80761        -0.001637      0.000446      0.000541
     -4.19057     -3.36802      7.79710        -0.000051      0.000271      0.001136
     -3.33263     -0.84804      7.89915        -0.000223      0.000184      0.002483
     -1.68036      0.09001      9.79298         0.000783      0.002335      0.000623
     -1.71568      1.33446      2.43011         0.000257     -0.000067      0.001263
     -1.66118      1.08798      7.33871        -0.000125     -0.001339     -0.001377
     -1.03770      1.88959      4.89200         0.008284     -0.006435     -0.000115
     -0.79341      3.52792      6.95281         0.000523     -0.001345     -0.001984
     -0.74297     -1.38159      7.76968        -0.000255     -0.000415      0.002873
     -0.51495     -1.06141     11.93756         0.000612     -0.000675     -0.000729
     -4.58779      1.48201      9.87875         0.006803     -0.003848      0.000630
      0.78179     -3.49216      7.71640        -0.001115     -0.000782      0.000198
      0.87629      5.52731      6.61058         0.001224     -0.001016     -0.002312
      0.79752      1.11627      3.10167         0.002746      0.001397     -0.008667
      0.86222     -1.86480      9.84272         0.002430     -0.000941      0.000105
      0.91268      1.47205      6.64941         0.002025     -0.000070      0.008005
      1.55156     -4.91560      9.80850         0.001879      0.000253      0.000482
      1.91765     -1.09796      7.56915         0.000235     -0.002057     -0.001498
      1.93817     -0.53985      4.84802        -0.005636      0.004361     -0.000253
     -2.11550      1.01756     12.22554         0.000480     -0.000985      0.000992
     -5.83154     -1.32035      7.21980         0.000465     -0.000196      0.000131
     -1.68364      6.00323      7.15814         0.002092     -0.002187      0.002382
      3.41035      1.21948      3.51709         0.001720     -0.001205      0.002228
      3.73706      0.89318      6.56858         0.001970     -0.001971     -0.000754
      4.57401      3.38349      6.99633         0.000123     -0.000631      0.000067
     -4.59724     -1.82777      8.14978        -0.000546      0.000111      0.001921
     -1.84778     -0.26910      8.20708        -0.000073      0.000752      0.002281
     -1.84682     -0.32963     11.35933         0.001226     -0.000155     -0.000122
     -0.64702      5.02982      6.36333         0.001529     -0.001589     -0.000263
     -0.59835      1.97245      6.46751         0.004165     -0.003078      0.002281
     -0.55452      1.98134      3.34630         0.004634     -0.001453     -0.002385
      0.73318     -1.93901      8.23270         0.000465     -0.001095      0.000474
      0.76602     -1.94359     11.44930         0.001296     -0.001123     -0.000096
      0.92529     -4.99039      8.31758         0.001982     -0.000603      0.001233
      2.12955      0.27359      3.36147         0.001796      0.001455     -0.002145
      4.97455      1.88195      6.45361         0.001744     -0.000861      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28162247 eV

  ML energy  without entropy=     -320.28162247  ML energy(sigma->0) =     -320.28162247

      MLFF:  cpu time      0.0104: real time      0.0141
     LOOP+:  cpu time      0.0104: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.30224978 E(eV): -.32028162E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1317  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83513   -14.72396   -12.09129     0.25495    -0.38739     0.25006
  in kB     -27.55030   -29.32023   -24.07772     0.50769    -0.77143     0.49794
  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.   -27.550     -29.320     -24.078       0.508      -0.771       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)
 -----------------------------------------------------------------------------------
      2.15467      0.27582      6.57378         0.002320     -0.000405      0.002114
     -4.29360      2.28239      9.11228        -0.000110     -0.010469     -0.009715
      1.03844     -1.72453      4.82904        -0.024561      0.018666     -0.001172
      0.04398     -1.40272      5.16768        -0.005153      0.009568     -0.001851
      0.99585     -2.13692      3.81470        -0.006224      0.003822     -0.000049
      1.46651     -2.45958      5.51970        -0.010118      0.003386      0.000849
     -1.07853      5.12368      4.80762        -0.001637      0.000452      0.000542
     -4.19057     -3.36801      7.79712        -0.000055      0.000271      0.001139
     -3.33263     -0.84804      7.89919        -0.000222      0.000181      0.002482
     -1.68035      0.09004      9.79299         0.000779      0.002337      0.000623
     -1.71568      1.33446      2.43013         0.000258     -0.000068      0.001263
     -1.66118      1.08796      7.33869        -0.000124     -0.001340     -0.001379
     -1.03757      1.88949      4.89200         0.008290     -0.006445     -0.000116
     -0.79340      3.52790      6.95278         0.000523     -0.001347     -0.001990
     -0.74297     -1.38159      7.76973        -0.000253     -0.000415      0.002876
     -0.51494     -1.06142     11.93755         0.000611     -0.000675     -0.000731
     -4.58768      1.48195      9.87876         0.006791     -0.003872      0.000636
      0.78177     -3.49217      7.71640        -0.001113     -0.000781      0.000199
      0.87631      5.52729      6.61054         0.001223     -0.001013     -0.002310
      0.79756      1.11629      3.10154         0.002749      0.001399     -0.008676
      0.86226     -1.86482      9.84272         0.002434     -0.000940      0.000106
      0.91271      1.47205      6.64953         0.002026     -0.000070      0.008011
      1.55159     -4.91560      9.80850         0.001880      0.000252      0.000482
      1.91765     -1.09799      7.56913         0.000237     -0.002055     -0.001498
      1.93808     -0.53978      4.84802        -0.005641      0.004368     -0.000254
     -2.11549      1.01754     12.22556         0.000483     -0.000983      0.000991
     -5.83153     -1.32036      7.21980         0.000465     -0.000194      0.000133
     -1.68360      6.00319      7.15817         0.002090     -0.002192      0.002387
      3.41037      1.21946      3.51712         0.001722     -0.001205      0.002223
      3.73709      0.89314      6.56857         0.001971     -0.001970     -0.000753
      4.57401      3.38348      6.99633         0.000125     -0.000630      0.000066
     -4.59725     -1.82777      8.14980        -0.000546      0.000111      0.001922
     -1.84778     -0.26910      8.20710        -0.000073      0.000752      0.002281
     -1.84681     -0.32963     11.35932         0.001225     -0.000153     -0.000123
     -0.64700      5.02981      6.36333         0.001529     -0.001588     -0.000263
     -0.59831      1.97242      6.46753         0.004168     -0.003080      0.002281
     -0.55448      1.98133      3.34628         0.004637     -0.001457     -0.002388
      0.73318     -1.93902      8.23271         0.000468     -0.001093      0.000476
      0.76604     -1.94360     11.44930         0.001297     -0.001120     -0.000096
      0.92531     -4.99040      8.31759         0.001985     -0.000602      0.001232
      2.12956      0.27361      3.36145         0.001798      0.001457     -0.002148
      4.97457      1.88194      6.45361         0.001746     -0.000860      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28167969 eV

  ML energy  without entropy=     -320.28167969  ML energy(sigma->0) =     -320.28167969

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.30389071 E(eV): -.32028168E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1318  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83407   -14.72307   -12.08986     0.25437    -0.38703     0.24947
  in kB     -27.54819   -29.31848   -24.07489     0.50654    -0.77070     0.49677
  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.   -27.548     -29.318     -24.075       0.506      -0.771       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)
 -----------------------------------------------------------------------------------
      2.15469      0.27581      6.57380         0.002323     -0.000402      0.002116
     -4.29360      2.28217      9.11207        -0.000124     -0.010493     -0.009712
      1.03792     -1.72414      4.82901        -0.024565      0.018682     -0.001170
      0.04354     -1.40191      5.16753        -0.005153      0.009574     -0.001857
      0.99532     -2.13660      3.81469        -0.006221      0.003822     -0.000047
      1.46566     -2.45930      5.51977        -0.010122      0.003394      0.000852
     -1.07856      5.12368      4.80763        -0.001637      0.000458      0.000542
     -4.19057     -3.36801      7.79714        -0.000058      0.000270      0.001143
     -3.33263     -0.84803      7.89923        -0.000221      0.000179      0.002480
     -1.68034      0.09008      9.79300         0.000775      0.002339      0.000623
     -1.71568      1.33446      2.43015         0.000258     -0.000068      0.001262
     -1.66118      1.08794      7.33867        -0.000124     -0.001341     -0.001380
     -1.03744      1.88939      4.89199         0.008297     -0.006455     -0.000116
     -0.79339      3.52788      6.95275         0.000524     -0.001349     -0.001995
     -0.74298     -1.38160      7.76977        -0.000252     -0.000414      0.002879
     -0.51493     -1.06143     11.93754         0.000610     -0.000675     -0.000733
     -4.58757      1.48189      9.87877         0.006779     -0.003896      0.000641
      0.78176     -3.49219      7.71640        -0.001111     -0.000780      0.000200
      0.87633      5.52728      6.61051         0.001222     -0.001011     -0.002309
      0.79761      1.11631      3.10140         0.002751      0.001401     -0.008685
      0.86230     -1.86483      9.84272         0.002437     -0.000939      0.000107
      0.91275      1.47204      6.64966         0.002027     -0.000070      0.008017
      1.55162     -4.91560      9.80851         0.001881      0.000252      0.000482
      1.91765     -1.09802      7.56911         0.000239     -0.002053     -0.001498
      1.93799     -0.53971      4.84801        -0.005646      0.004374     -0.000255
     -2.11548      1.01753     12.22557         0.000486     -0.000981      0.000991
     -5.83152     -1.32036      7.21980         0.000465     -0.000193      0.000134
     -1.68357      6.00316      7.15821         0.002088     -0.002198      0.002392
      3.41040      1.21945      3.51716         0.001724     -0.001205      0.002219
      3.73712      0.89311      6.56856         0.001973     -0.001969     -0.000753
      4.57401      3.38347      6.99633         0.000126     -0.000630      0.000066
     -4.59725     -1.82776      8.14982        -0.000547      0.000112      0.001923
     -1.84778     -0.26909      8.20712        -0.000074      0.000753      0.002281
     -1.84680     -0.32963     11.35932         0.001225     -0.000151     -0.000123
     -0.64699      5.02979      6.36333         0.001529     -0.001587     -0.000262
     -0.59827      1.97239      6.46755         0.004172     -0.003083      0.002281
     -0.55444      1.98131      3.34625         0.004641     -0.001461     -0.002390
      0.73319     -1.93903      8.23271         0.000470     -0.001090      0.000477
      0.76605     -1.94361     11.44930         0.001298     -0.001118     -0.000097
      0.92533     -4.99040      8.31760         0.001988     -0.000600      0.001232
      2.12958      0.27362      3.36143         0.001799      0.001459     -0.002151
      4.97459      1.88193      6.45361         0.001748     -0.000859      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28173694 eV

  ML energy  without entropy=     -320.28173694  ML energy(sigma->0) =     -320.28173694

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.30553170 E(eV): -.32028174E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1319  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83301   -14.72219   -12.08844     0.25380    -0.38666     0.24888
  in kB     -27.54607   -29.31672   -24.07206     0.50539    -0.76997     0.49560
  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.   -27.546     -29.317     -24.072       0.505      -0.770       0.496
  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)
 -----------------------------------------------------------------------------------
      2.15472      0.27581      6.57382         0.002325     -0.000400      0.002117
     -4.29360      2.28195      9.11187        -0.000139     -0.010517     -0.009709
      1.03740     -1.72375      4.82899        -0.024570      0.018698     -0.001170
      0.04311     -1.40111      5.16737        -0.005153      0.009580     -0.001864
      0.99480     -2.13627      3.81469        -0.006218      0.003822     -0.000044
      1.46481     -2.45902      5.51984        -0.010127      0.003402      0.000856
     -1.07858      5.12369      4.80764        -0.001636      0.000464      0.000543
     -4.19057     -3.36800      7.79715        -0.000061      0.000270      0.001146
     -3.33264     -0.84803      7.89927        -0.000220      0.000177      0.002478
     -1.68032      0.09012      9.79301         0.000771      0.002342      0.000623
     -1.71567      1.33446      2.43017         0.000259     -0.000069      0.001262
     -1.66118      1.08791      7.33865        -0.000124     -0.001341     -0.001382
     -1.03731      1.88929      4.89199         0.008303     -0.006465     -0.000117
     -0.79338      3.52785      6.95272         0.000525     -0.001350     -0.002001
     -0.74298     -1.38161      7.76982        -0.000251     -0.000413      0.002881
     -0.51492     -1.06144     11.93753         0.000609     -0.000675     -0.000736
     -4.58746      1.48183      9.87878         0.006767     -0.003920      0.000646
      0.78174     -3.49220      7.71641        -0.001109     -0.000778      0.000201
      0.87635      5.52726      6.61047         0.001221     -0.001008     -0.002307
      0.79765      1.11634      3.10126         0.002754      0.001403     -0.008694
      0.86234     -1.86485      9.84272         0.002441     -0.000937      0.000107
      0.91278      1.47204      6.64978         0.002028     -0.000071      0.008023
      1.55165     -4.91559      9.80852         0.001882      0.000251      0.000482
      1.91766     -1.09805      7.56908         0.000241     -0.002051     -0.001498
      1.93791     -0.53964      4.84801        -0.005652      0.004381     -0.000256
     -2.11548      1.01751     12.22559         0.000489     -0.000980      0.000991
     -5.83151     -1.32036      7.21980         0.000465     -0.000191      0.000135
     -1.68354      6.00313      7.15825         0.002087     -0.002204      0.002397
      3.41043      1.21943      3.51719         0.001726     -0.001204      0.002214
      3.73715      0.89308      6.56854         0.001974     -0.001968     -0.000752
      4.57402      3.38346      6.99633         0.000127     -0.000629      0.000065
     -4.59726     -1.82776      8.14983        -0.000547      0.000113      0.001925
     -1.84778     -0.26908      8.20714        -0.000074      0.000754      0.002281
     -1.84679     -0.32963     11.35932         0.001224     -0.000148     -0.000124
     -0.64698      5.02978      6.36333         0.001528     -0.001586     -0.000262
     -0.59824      1.97236      6.46757         0.004175     -0.003086      0.002281
     -0.55440      1.98130      3.34623         0.004645     -0.001465     -0.002393
      0.73319     -1.93904      8.23272         0.000473     -0.001088      0.000478
      0.76606     -1.94362     11.44930         0.001300     -0.001116     -0.000097
      0.92535     -4.99041      8.31761         0.001991     -0.000599      0.001231
      2.12959      0.27363      3.36141         0.001800      0.001462     -0.002154
      4.97460      1.88193      6.45361         0.001750     -0.000858      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28179423 eV

  ML energy  without entropy=     -320.28179423  ML energy(sigma->0) =     -320.28179423

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.30717277 E(eV): -.32028179E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1320  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83195   -14.72130   -12.08701     0.25322    -0.38629     0.24829
  in kB     -27.54396   -29.31495   -24.06922     0.50424    -0.76924     0.49443
  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.   -27.544     -29.315     -24.069       0.504      -0.769       0.494
  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)
 -----------------------------------------------------------------------------------
      2.15474      0.27581      6.57384         0.002328     -0.000397      0.002119
     -4.29361      2.28173      9.11166        -0.000154     -0.010540     -0.009707
      1.03689     -1.72336      4.82896        -0.024575      0.018714     -0.001169
      0.04267     -1.40030      5.16722        -0.005152      0.009586     -0.001870
      0.99427     -2.13595      3.81468        -0.006215      0.003822     -0.000042
      1.46395     -2.45874      5.51991        -0.010131      0.003409      0.000860
     -1.07861      5.12370      4.80765        -0.001636      0.000470      0.000543
     -4.19057     -3.36800      7.79717        -0.000064      0.000270      0.001149
     -3.33264     -0.84803      7.89931        -0.000219      0.000174      0.002476
     -1.68031      0.09015      9.79302         0.000767      0.002344      0.000622
     -1.71567      1.33446      2.43019         0.000259     -0.000070      0.001261
     -1.66119      1.08789      7.33863        -0.000124     -0.001342     -0.001383
     -1.03718      1.88919      4.89199         0.008310     -0.006475     -0.000118
     -0.79337      3.52783      6.95269         0.000526     -0.001351     -0.002006
     -0.74299     -1.38161      7.76986        -0.000249     -0.000412      0.002884
     -0.51491     -1.06145     11.93752         0.000608     -0.000675     -0.000738
     -4.58736      1.48177      9.87879         0.006755     -0.003944      0.000652
      0.78172     -3.49221      7.71641        -0.001107     -0.000777      0.000202
      0.87636      5.52724      6.61043         0.001219     -0.001005     -0.002305
      0.79769      1.11636      3.10112         0.002757      0.001405     -0.008703
      0.86238     -1.86486      9.84272         0.002445     -0.000936      0.000107
      0.91281      1.47204      6.64991         0.002029     -0.000071      0.008029
      1.55168     -4.91559      9.80853         0.001883      0.000250      0.000482
      1.91766     -1.09809      7.56906         0.000243     -0.002049     -0.001498
      1.93782     -0.53957      4.84801        -0.005658      0.004388     -0.000257
     -2.11547      1.01750     12.22560         0.000491     -0.000978      0.000991
     -5.83151     -1.32037      7.21981         0.000465     -0.000190      0.000136
     -1.68350      6.00309      7.15829         0.002086     -0.002209      0.002402
      3.41045      1.21941      3.51723         0.001727     -0.001204      0.002210
      3.73719      0.89305      6.56853         0.001976     -0.001967     -0.000752
      4.57402      3.38345      6.99633         0.000128     -0.000628      0.000064
     -4.59726     -1.82776      8.14985        -0.000548      0.000114      0.001926
     -1.84778     -0.26908      8.20716        -0.000074      0.000754      0.002280
     -1.84678     -0.32964     11.35932         0.001224     -0.000146     -0.000124
     -0.64696      5.02977      6.36333         0.001528     -0.001585     -0.000261
     -0.59820      1.97234      6.46759         0.004179     -0.003089      0.002282
     -0.55436      1.98129      3.34621         0.004648     -0.001469     -0.002395
      0.73320     -1.93905      8.23272         0.000475     -0.001085      0.000480
      0.76607     -1.94363     11.44930         0.001301     -0.001114     -0.000097
      0.92536     -4.99041      8.31762         0.001994     -0.000598      0.001230
      2.12961      0.27365      3.36139         0.001802      0.001464     -0.002157
      4.97462      1.88192      6.45362         0.001752     -0.000857      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28185155 eV

  ML energy  without entropy=     -320.28185155  ML energy(sigma->0) =     -320.28185155

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.30881390 E(eV): -.32028185E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1321  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.83089   -14.72042   -12.08558     0.25264    -0.38593     0.24770
  in kB     -27.54184   -29.31318   -24.06637     0.50309    -0.76851     0.49326
  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.   -27.542     -29.313     -24.066       0.503      -0.769       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)
 -----------------------------------------------------------------------------------
      2.15476      0.27580      6.57386         0.002330     -0.000395      0.002120
     -4.29361      2.28151      9.11146        -0.000168     -0.010562     -0.009705
      1.03637     -1.72296      4.82894        -0.024579      0.018730     -0.001169
      0.04224     -1.39950      5.16706        -0.005152      0.009592     -0.001876
      0.99375     -2.13563      3.81468        -0.006211      0.003821     -0.000040
      1.46310     -2.45845      5.51998        -0.010135      0.003416      0.000864
     -1.07863      5.12370      4.80766        -0.001636      0.000476      0.000544
     -4.19057     -3.36800      7.79719        -0.000068      0.000269      0.001152
     -3.33264     -0.84802      7.89935        -0.000217      0.000172      0.002474
     -1.68030      0.09019      9.79303         0.000763      0.002347      0.000622
     -1.71566      1.33446      2.43021         0.000260     -0.000071      0.001261
     -1.66119      1.08787      7.33860        -0.000124     -0.001343     -0.001385
     -1.03705      1.88908      4.89199         0.008317     -0.006484     -0.000119
     -0.79336      3.52781      6.95266         0.000526     -0.001352     -0.002012
     -0.74299     -1.38162      7.76991        -0.000248     -0.000411      0.002886
     -0.51490     -1.06146     11.93751         0.000607     -0.000675     -0.000740
     -4.58725      1.48171      9.87880         0.006743     -0.003970      0.000658
      0.78170     -3.49222      7.71641        -0.001105     -0.000776      0.000203
      0.87638      5.52723      6.61040         0.001218     -0.001003     -0.002303
      0.79774      1.11638      3.10099         0.002760      0.001407     -0.008711
      0.86242     -1.86488      9.84273         0.002449     -0.000935      0.000107
      0.91284      1.47204      6.65004         0.002029     -0.000070      0.008034
      1.55171     -4.91558      9.80853         0.001884      0.000250      0.000482
      1.91767     -1.09812      7.56903         0.000244     -0.002048     -0.001499
      1.93773     -0.53950      4.84800        -0.005664      0.004394     -0.000257
     -2.11546      1.01748     12.22562         0.000494     -0.000976      0.000991
     -5.83150     -1.32037      7.21981         0.000465     -0.000188      0.000137
     -1.68347      6.00306      7.15832         0.002084     -0.002215      0.002407
      3.41048      1.21939      3.51726         0.001729     -0.001204      0.002206
      3.73722      0.89302      6.56852         0.001977     -0.001966     -0.000752
      4.57402      3.38344      6.99633         0.000129     -0.000627      0.000064
     -4.59727     -1.82776      8.14987        -0.000548      0.000115      0.001927
     -1.84778     -0.26907      8.20718        -0.000075      0.000755      0.002280
     -1.84677     -0.32964     11.35932         0.001224     -0.000143     -0.000125
     -0.64695      5.02975      6.36332         0.001527     -0.001584     -0.000261
     -0.59816      1.97231      6.46761         0.004182     -0.003091      0.002282
     -0.55431      1.98127      3.34619         0.004652     -0.001473     -0.002398
      0.73320     -1.93906      8.23272         0.000478     -0.001083      0.000481
      0.76608     -1.94364     11.44930         0.001302     -0.001112     -0.000097
      0.92538     -4.99042      8.31763         0.001997     -0.000597      0.001229
      2.12963      0.27366      3.36138         0.001803      0.001466     -0.002161
      4.97463      1.88191      6.45362         0.001755     -0.000857      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28190891 eV

  ML energy  without entropy=     -320.28190891  ML energy(sigma->0) =     -320.28190891

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.31045509 E(eV): -.32028191E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1322  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82985   -14.71953   -12.08415     0.25205    -0.38556     0.24712
  in kB     -27.53977   -29.31142   -24.06352     0.50192    -0.76778     0.49210
  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.   -27.540     -29.311     -24.063       0.502      -0.768       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)
 -----------------------------------------------------------------------------------
      2.15478      0.27580      6.57388         0.002332     -0.000392      0.002122
     -4.29361      2.28129      9.11125        -0.000183     -0.010584     -0.009703
      1.03585     -1.72257      4.82891        -0.024583      0.018745     -0.001169
      0.04180     -1.39869      5.16691        -0.005152      0.009597     -0.001882
      0.99322     -2.13531      3.81467        -0.006208      0.003821     -0.000038
      1.46225     -2.45817      5.52005        -0.010143      0.003422      0.000869
     -1.07866      5.12371      4.80766        -0.001635      0.000482      0.000544
     -4.19057     -3.36799      7.79721        -0.000071      0.000269      0.001155
     -3.33265     -0.84802      7.89939        -0.000216      0.000169      0.002472
     -1.68029      0.09023      9.79304         0.000760      0.002349      0.000621
     -1.71566      1.33446      2.43023         0.000264     -0.000070      0.001260
     -1.66119      1.08785      7.33858        -0.000124     -0.001343     -0.001386
     -1.03692      1.88898      4.89199         0.008323     -0.006494     -0.000119
     -0.79336      3.52779      6.95263         0.000527     -0.001353     -0.002018
     -0.74299     -1.38163      7.76995        -0.000246     -0.000411      0.002888
     -0.51489     -1.06147     11.93750         0.000606     -0.000675     -0.000742
     -4.58714      1.48165      9.87881         0.006731     -0.003995      0.000664
      0.78169     -3.49224      7.71641        -0.001103     -0.000774      0.000204
      0.87640      5.52721      6.61036         0.001217     -0.001000     -0.002302
      0.79778      1.11640      3.10085         0.002763      0.001409     -0.008720
      0.86245     -1.86489      9.84273         0.002453     -0.000933      0.000107
      0.91287      1.47204      6.65016         0.002030     -0.000070      0.008040
      1.55174     -4.91558      9.80854         0.001885      0.000249      0.000482
      1.91767     -1.09815      7.56901         0.000246     -0.002046     -0.001499
      1.93764     -0.53943      4.84800        -0.005671      0.004401     -0.000257
     -2.11545      1.01746     12.22564         0.000497     -0.000974      0.000991
     -5.83149     -1.32037      7.21981         0.000465     -0.000187      0.000138
     -1.68344      6.00302      7.15836         0.002083     -0.002220      0.002413
      3.41051      1.21937      3.51730         0.001731     -0.001204      0.002202
      3.73725      0.89299      6.56851         0.001978     -0.001965     -0.000751
      4.57402      3.38343      6.99634         0.000130     -0.000626      0.000063
     -4.59727     -1.82776      8.14989        -0.000549      0.000116      0.001929
     -1.84778     -0.26906      8.20720        -0.000075      0.000755      0.002280
     -1.84676     -0.32964     11.35932         0.001223     -0.000141     -0.000126
     -0.64693      5.02974      6.36332         0.001527     -0.001583     -0.000260
     -0.59812      1.97228      6.46763         0.004186     -0.003094      0.002282
     -0.55427      1.98126      3.34617         0.004656     -0.001477     -0.002400
      0.73321     -1.93907      8.23273         0.000481     -0.001080      0.000483
      0.76609     -1.94365     11.44930         0.001304     -0.001110     -0.000097
      0.92540     -4.99042      8.31765         0.002000     -0.000596      0.001228
      2.12964      0.27367      3.36136         0.001805      0.001469     -0.002165
      4.97465      1.88190      6.45362         0.001757     -0.000856      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28196631 eV

  ML energy  without entropy=     -320.28196631  ML energy(sigma->0) =     -320.28196631

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.31209634 E(eV): -.32028197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1323  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82878   -14.71864   -12.08272     0.25147    -0.38519     0.24653
  in kB     -27.53765   -29.30965   -24.06066     0.50077    -0.76705     0.49093
  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.   -27.538     -29.310     -24.061       0.501      -0.767       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)
 -----------------------------------------------------------------------------------
      2.15480      0.27579      6.57390         0.002335     -0.000389      0.002123
     -4.29361      2.28107      9.11105        -0.000197     -0.010607     -0.009700
      1.03534     -1.72218      4.82889        -0.024586      0.018760     -0.001168
      0.04137     -1.39789      5.16675        -0.005153      0.009603     -0.001888
      0.99270     -2.13498      3.81467        -0.006205      0.003821     -0.000037
      1.46140     -2.45788      5.52012        -0.010147      0.003429      0.000873
     -1.07869      5.12372      4.80767        -0.001635      0.000488      0.000545
     -4.19058     -3.36799      7.79723        -0.000074      0.000268      0.001158
     -3.33265     -0.84802      7.89943        -0.000215      0.000167      0.002470
     -1.68027      0.09026      9.79305         0.000756      0.002352      0.000621
     -1.71566      1.33445      2.43025         0.000265     -0.000071      0.001260
     -1.66119      1.08783      7.33856        -0.000123     -0.001344     -0.001388
     -1.03679      1.88888      4.89198         0.008330     -0.006504     -0.000120
     -0.79335      3.52777      6.95260         0.000528     -0.001354     -0.002023
     -0.74300     -1.38163      7.77000        -0.000244     -0.000410      0.002891
     -0.51488     -1.06148     11.93748         0.000605     -0.000675     -0.000744
     -4.58703      1.48159      9.87882         0.006719     -0.004020      0.000669
      0.78167     -3.49225      7.71642        -0.001101     -0.000772      0.000205
      0.87642      5.52720      6.61032         0.001216     -0.000997     -0.002300
      0.79782      1.11642      3.10071         0.002766      0.001411     -0.008729
      0.86249     -1.86491      9.84273         0.002456     -0.000932      0.000108
      0.91291      1.47204      6.65029         0.002030     -0.000070      0.008046
      1.55177     -4.91558      9.80855         0.001886      0.000248      0.000481
      1.91767     -1.09818      7.56899         0.000247     -0.002045     -0.001499
      1.93755     -0.53936      4.84799        -0.005677      0.004407     -0.000257
     -2.11545      1.01745     12.22565         0.000500     -0.000972      0.000991
     -5.83148     -1.32037      7.21981         0.000465     -0.000185      0.000139
     -1.68341      6.00299      7.15840         0.002081     -0.002225      0.002418
      3.41054      1.21935      3.51733         0.001733     -0.001204      0.002197
      3.73728      0.89296      6.56850         0.001979     -0.001964     -0.000751
      4.57402      3.38342      6.99634         0.000132     -0.000625      0.000062
     -4.59728     -1.82776      8.14990        -0.000550      0.000116      0.001930
     -1.84778     -0.26906      8.20722        -0.000076      0.000756      0.002279
     -1.84674     -0.32964     11.35932         0.001222     -0.000138     -0.000126
     -0.64692      5.02972      6.36332         0.001527     -0.001582     -0.000260
     -0.59809      1.97225      6.46765         0.004189     -0.003096      0.002282
     -0.55423      1.98125      3.34615         0.004660     -0.001481     -0.002403
      0.73321     -1.93908      8.23273         0.000484     -0.001078      0.000484
      0.76611     -1.94366     11.44930         0.001305     -0.001108     -0.000097
      0.92542     -4.99043      8.31766         0.002003     -0.000595      0.001228
      2.12966      0.27369      3.36134         0.001806      0.001471     -0.002169
      4.97466      1.88189      6.45362         0.001759     -0.000855      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28202374 eV

  ML energy  without entropy=     -320.28202374  ML energy(sigma->0) =     -320.28202374

      MLFF:  cpu time      0.0099: real time      0.0170
     LOOP+:  cpu time      0.0099: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.31373767 E(eV): -.32028202E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1324  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82772   -14.71775   -12.08128     0.25090    -0.38483     0.24595
  in kB     -27.53553   -29.30787   -24.05781     0.49962    -0.76632     0.48976
  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.   -27.535     -29.308     -24.058       0.500      -0.766       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)
 -----------------------------------------------------------------------------------
      2.15482      0.27579      6.57392         0.002337     -0.000387      0.002124
     -4.29361      2.28085      9.11084        -0.000212     -0.010629     -0.009697
      1.03482     -1.72179      4.82886        -0.024588      0.018775     -0.001167
      0.04094     -1.39708      5.16659        -0.005154      0.009609     -0.001893
      0.99217     -2.13466      3.81466        -0.006202      0.003821     -0.000037
      1.46054     -2.45760      5.52020        -0.010152      0.003437      0.000877
     -1.07871      5.12373      4.80768        -0.001635      0.000494      0.000545
     -4.19058     -3.36798      7.79724        -0.000077      0.000268      0.001161
     -3.33265     -0.84802      7.89947        -0.000214      0.000164      0.002468
     -1.68026      0.09030      9.79306         0.000752      0.002354      0.000621
     -1.71565      1.33445      2.43027         0.000265     -0.000071      0.001259
     -1.66119      1.08781      7.33854        -0.000123     -0.001344     -0.001389
     -1.03666      1.88878      4.89198         0.008337     -0.006513     -0.000121
     -0.79334      3.52775      6.95256         0.000528     -0.001355     -0.002029
     -0.74300     -1.38164      7.77004        -0.000243     -0.000409      0.002893
     -0.51487     -1.06150     11.93747         0.000605     -0.000676     -0.000745
     -4.58693      1.48153      9.87883         0.006707     -0.004045      0.000675
      0.78165     -3.49226      7.71642        -0.001099     -0.000771      0.000207
      0.87644      5.52718      6.61029         0.001215     -0.000995     -0.002298
      0.79787      1.11645      3.10058         0.002769      0.001413     -0.008737
      0.86253     -1.86492      9.84273         0.002460     -0.000930      0.000108
      0.91294      1.47204      6.65042         0.002031     -0.000070      0.008052
      1.55180     -4.91557      9.80856         0.001886      0.000247      0.000481
      1.91768     -1.09822      7.56896         0.000248     -0.002044     -0.001499
      1.93746     -0.53929      4.84799        -0.005684      0.004413     -0.000257
     -2.11544      1.01743     12.22567         0.000503     -0.000970      0.000991
     -5.83148     -1.32038      7.21981         0.000464     -0.000184      0.000140
     -1.68337      6.00295      7.15844         0.002080     -0.002231      0.002423
      3.41056      1.21933      3.51737         0.001735     -0.001204      0.002193
      3.73731      0.89293      6.56848         0.001980     -0.001963     -0.000751
      4.57403      3.38341      6.99634         0.000133     -0.000624      0.000061
     -4.59728     -1.82776      8.14992        -0.000550      0.000117      0.001931
     -1.84778     -0.26905      8.20724        -0.000076      0.000757      0.002279
     -1.84673     -0.32964     11.35932         0.001222     -0.000136     -0.000127
     -0.64691      5.02971      6.36332         0.001526     -0.001581     -0.000259
     -0.59805      1.97222      6.46767         0.004193     -0.003099      0.002282
     -0.55419      1.98124      3.34612         0.004664     -0.001485     -0.002405
      0.73321     -1.93909      8.23274         0.000487     -0.001075      0.000485
      0.76612     -1.94367     11.44930         0.001306     -0.001106     -0.000097
      0.92544     -4.99043      8.31767         0.002006     -0.000594      0.001227
      2.12968      0.27370      3.36132         0.001807      0.001474     -0.002173
      4.97468      1.88189      6.45362         0.001762     -0.000854      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28208120 eV

  ML energy  without entropy=     -320.28208120  ML energy(sigma->0) =     -320.28208120

      MLFF:  cpu time      0.0103: real time      0.0128
     LOOP+:  cpu time      0.0103: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.31537907 E(eV): -.32028208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1325  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82665   -14.71685   -12.07985     0.25032    -0.38446     0.24536
  in kB     -27.53340   -29.30609   -24.05494     0.49846    -0.76559     0.48860
  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.   -27.533     -29.306     -24.055       0.498      -0.766       0.489
  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)
 -----------------------------------------------------------------------------------
      2.15485      0.27579      6.57394         0.002339     -0.000384      0.002126
     -4.29362      2.28063      9.11064        -0.000228     -0.010652     -0.009693
      1.03430     -1.72139      4.82884        -0.024591      0.018790     -0.001167
      0.04050     -1.39627      5.16644        -0.005154      0.009614     -0.001899
      0.99165     -2.13434      3.81466        -0.006200      0.003821     -0.000036
      1.45969     -2.45731      5.52027        -0.010156      0.003445      0.000881
     -1.07874      5.12373      4.80769        -0.001634      0.000500      0.000546
     -4.19058     -3.36798      7.79726        -0.000080      0.000268      0.001164
     -3.33266     -0.84801      7.89951        -0.000212      0.000162      0.002466
     -1.68025      0.09034      9.79307         0.000748      0.002357      0.000620
     -1.71565      1.33445      2.43029         0.000266     -0.000072      0.001258
     -1.66120      1.08779      7.33852        -0.000123     -0.001345     -0.001390
     -1.03652      1.88868      4.89198         0.008344     -0.006523     -0.000121
     -0.79333      3.52773      6.95253         0.000529     -0.001356     -0.002034
     -0.74301     -1.38165      7.77009        -0.000241     -0.000408      0.002896
     -0.51486     -1.06151     11.93746         0.000604     -0.000676     -0.000747
     -4.58682      1.48147      9.87884         0.006695     -0.004070      0.000679
      0.78163     -3.49227      7.71642        -0.001097     -0.000770      0.000208
      0.87646      5.52716      6.61025         0.001213     -0.000992     -0.002296
      0.79791      1.11647      3.10044         0.002772      0.001415     -0.008746
      0.86257     -1.86493      9.84273         0.002464     -0.000929      0.000108
      0.91297      1.47204      6.65054         0.002032     -0.000070      0.008058
      1.55183     -4.91557      9.80856         0.001887      0.000247      0.000481
      1.91768     -1.09825      7.56894         0.000249     -0.002043     -0.001498
      1.93737     -0.53923      4.84799        -0.005691      0.004419     -0.000256
     -2.11543      1.01742     12.22568         0.000506     -0.000969      0.000990
     -5.83147     -1.32038      7.21982         0.000464     -0.000182      0.000141
     -1.68334      6.00292      7.15847         0.002079     -0.002236      0.002428
      3.41059      1.21931      3.51740         0.001737     -0.001204      0.002189
      3.73734      0.89289      6.56847         0.001981     -0.001962     -0.000751
      4.57403      3.38340      6.99634         0.000134     -0.000623      0.000061
     -4.59729     -1.82776      8.14994        -0.000551      0.000118      0.001933
     -1.84779     -0.26904      8.20726        -0.000076      0.000757      0.002279
     -1.84672     -0.32964     11.35932         0.001221     -0.000133     -0.000128
     -0.64689      5.02969      6.36331         0.001526     -0.001580     -0.000259
     -0.59801      1.97220      6.46769         0.004196     -0.003102      0.002283
     -0.55415      1.98122      3.34610         0.004668     -0.001489     -0.002407
      0.73322     -1.93910      8.23274         0.000490     -0.001072      0.000486
      0.76613     -1.94368     11.44929         0.001308     -0.001104     -0.000097
      0.92545     -4.99044      8.31768         0.002009     -0.000593      0.001226
      2.12969      0.27371      3.36130         0.001809      0.001476     -0.002177
      4.97470      1.88188      6.45363         0.001764     -0.000853      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28213870 eV

  ML energy  without entropy=     -320.28213870  ML energy(sigma->0) =     -320.28213870

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.31702052 E(eV): -.32028214E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1326  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82558   -14.71596   -12.07841     0.24974    -0.38410     0.24478
  in kB     -27.53128   -29.30431   -24.05208     0.49731    -0.76486     0.48743
  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.   -27.531     -29.304     -24.052       0.497      -0.765       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)
 -----------------------------------------------------------------------------------
      2.15487      0.27578      6.57396         0.002341     -0.000381      0.002127
     -4.29362      2.28041      9.11044        -0.000243     -0.010674     -0.009689
      1.03379     -1.72100      4.82881        -0.024595      0.018804     -0.001167
      0.04007     -1.39547      5.16628        -0.005154      0.009620     -0.001904
      0.99113     -2.13402      3.81466        -0.006197      0.003821     -0.000035
      1.45884     -2.45703      5.52034        -0.010160      0.003453      0.000885
     -1.07876      5.12374      4.80770        -0.001634      0.000507      0.000546
     -4.19058     -3.36797      7.79728        -0.000083      0.000268      0.001167
     -3.33266     -0.84801      7.89954        -0.000211      0.000160      0.002464
     -1.68024      0.09038      9.79308         0.000745      0.002359      0.000620
     -1.71564      1.33445      2.43031         0.000266     -0.000073      0.001258
     -1.66120      1.08777      7.33850        -0.000123     -0.001345     -0.001392
     -1.03639      1.88858      4.89198         0.008351     -0.006532     -0.000122
     -0.79332      3.52771      6.95250         0.000530     -0.001357     -0.002040
     -0.74301     -1.38165      7.77013        -0.000239     -0.000407      0.002898
     -0.51485     -1.06152     11.93745         0.000603     -0.000676     -0.000749
     -4.58671      1.48141      9.87885         0.006683     -0.004095      0.000685
      0.78162     -3.49228      7.71643        -0.001094     -0.000768      0.000209
      0.87648      5.52715      6.61022         0.001212     -0.000989     -0.002295
      0.79795      1.11649      3.10030         0.002775      0.001417     -0.008754
      0.86261     -1.86495      9.84273         0.002467     -0.000928      0.000108
      0.91300      1.47204      6.65067         0.002033     -0.000069      0.008064
      1.55185     -4.91556      9.80857         0.001888      0.000246      0.000481
      1.91768     -1.09828      7.56892         0.000250     -0.002043     -0.001498
      1.93728     -0.53916      4.84798        -0.005698      0.004425     -0.000256
     -2.11542      1.01740     12.22570         0.000509     -0.000967      0.000990
     -5.83146     -1.32038      7.21982         0.000464     -0.000181      0.000142
     -1.68331      6.00288      7.15851         0.002077     -0.002241      0.002433
      3.41062      1.21929      3.51744         0.001739     -0.001204      0.002185
      3.73737      0.89286      6.56846         0.001982     -0.001961     -0.000751
      4.57403      3.38339      6.99634         0.000135     -0.000622      0.000060
     -4.59729     -1.82776      8.14996        -0.000552      0.000119      0.001935
     -1.84779     -0.26904      8.20728        -0.000076      0.000758      0.002278
     -1.84671     -0.32964     11.35931         0.001220     -0.000131     -0.000128
     -0.64688      5.02968      6.36331         0.001526     -0.001579     -0.000258
     -0.59797      1.97217      6.46771         0.004200     -0.003104      0.002283
     -0.55410      1.98121      3.34608         0.004672     -0.001492     -0.002409
      0.73322     -1.93911      8.23275         0.000493     -0.001070      0.000487
      0.76614     -1.94369     11.44929         0.001309     -0.001102     -0.000097
      0.92547     -4.99044      8.31769         0.002012     -0.000592      0.001226
      2.12971      0.27373      3.36128         0.001810      0.001479     -0.002181
      4.97471      1.88187      6.45363         0.001767     -0.000852      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28219623 eV

  ML energy  without entropy=     -320.28219623  ML energy(sigma->0) =     -320.28219623

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.31866205 E(eV): -.32028220E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1327  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82451   -14.71506   -12.07697     0.24916    -0.38373     0.24419
  in kB     -27.52915   -29.30252   -24.04921     0.49615    -0.76414     0.48626
  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.   -27.529     -29.302     -24.049       0.496      -0.764       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)
 -----------------------------------------------------------------------------------
      2.15489      0.27578      6.57398         0.002343     -0.000378      0.002128
     -4.29362      2.28019      9.11023        -0.000258     -0.010696     -0.009686
      1.03327     -1.72061      4.82879        -0.024599      0.018819     -0.001168
      0.03964     -1.39466      5.16612        -0.005154      0.009625     -0.001910
      0.99060     -2.13370      3.81465        -0.006194      0.003821     -0.000033
      1.45799     -2.45674      5.52041        -0.010164      0.003461      0.000889
     -1.07879      5.12375      4.80771        -0.001633      0.000513      0.000547
     -4.19058     -3.36797      7.79730        -0.000086      0.000267      0.001171
     -3.33266     -0.84801      7.89958        -0.000210      0.000157      0.002461
     -1.68022      0.09041      9.79309         0.000741      0.002362      0.000620
     -1.71564      1.33445      2.43033         0.000266     -0.000073      0.001257
     -1.66120      1.08774      7.33847        -0.000122     -0.001346     -0.001393
     -1.03626      1.88847      4.89198         0.008358     -0.006541     -0.000123
     -0.79332      3.52768      6.95247         0.000530     -0.001358     -0.002045
     -0.74301     -1.38166      7.77018        -0.000238     -0.000406      0.002900
     -0.51484     -1.06153     11.93744         0.000603     -0.000677     -0.000751
     -4.58661      1.48134      9.87886         0.006671     -0.004120      0.000690
      0.78160     -3.49230      7.71643        -0.001092     -0.000767      0.000210
      0.87650      5.52713      6.61018         0.001211     -0.000987     -0.002293
      0.79800      1.11651      3.10017         0.002778      0.001420     -0.008763
      0.86265     -1.86496      9.84274         0.002471     -0.000926      0.000109
      0.91303      1.47203      6.65080         0.002034     -0.000069      0.008070
      1.55188     -4.91556      9.80858         0.001889      0.000245      0.000481
      1.91769     -1.09831      7.56889         0.000252     -0.002042     -0.001498
      1.93719     -0.53909      4.84798        -0.005705      0.004430     -0.000255
     -2.11542      1.01739     12.22571         0.000511     -0.000965      0.000990
     -5.83145     -1.32039      7.21982         0.000464     -0.000179      0.000143
     -1.68327      6.00285      7.15855         0.002076     -0.002246      0.002438
      3.41064      1.21927      3.51747         0.001740     -0.001204      0.002181
      3.73740      0.89283      6.56845         0.001983     -0.001960     -0.000751
      4.57403      3.38338      6.99634         0.000136     -0.000622      0.000059
     -4.59730     -1.82776      8.14997        -0.000553      0.000120      0.001936
     -1.84779     -0.26903      8.20731        -0.000077      0.000759      0.002278
     -1.84670     -0.32965     11.35931         0.001219     -0.000128     -0.000129
     -0.64687      5.02967      6.36331         0.001525     -0.001578     -0.000258
     -0.59794      1.97214      6.46773         0.004203     -0.003107      0.002283
     -0.55406      1.98120      3.34606         0.004676     -0.001496     -0.002412
      0.73323     -1.93912      8.23275         0.000496     -0.001067      0.000488
      0.76615     -1.94370     11.44929         0.001310     -0.001100     -0.000098
      0.92549     -4.99045      8.31770         0.002015     -0.000591      0.001225
      2.12972      0.27374      3.36126         0.001811      0.001481     -0.002185
      4.97473      1.88186      6.45363         0.001770     -0.000851      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28225379 eV

  ML energy  without entropy=     -320.28225379  ML energy(sigma->0) =     -320.28225379

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.32030363 E(eV): -.32028225E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1328  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82345   -14.71416   -12.07553     0.24858    -0.38337     0.24361
  in kB     -27.52702   -29.30073   -24.04634     0.49500    -0.76341     0.48510
  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.   -27.527     -29.301     -24.046       0.495      -0.763       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)
 -----------------------------------------------------------------------------------
      2.15491      0.27578      6.57400         0.002345     -0.000376      0.002129
     -4.29363      2.27997      9.11003        -0.000273     -0.010717     -0.009682
      1.03275     -1.72021      4.82876        -0.024603      0.018833     -0.001169
      0.03920     -1.39385      5.16597        -0.005154      0.009629     -0.001915
      0.99008     -2.13338      3.81465        -0.006191      0.003821     -0.000032
      1.45714     -2.45645      5.52048        -0.010168      0.003468      0.000893
     -1.07881      5.12375      4.80772        -0.001632      0.000519      0.000548
     -4.19058     -3.36797      7.79732        -0.000089      0.000267      0.001174
     -3.33267     -0.84800      7.89962        -0.000209      0.000155      0.002459
     -1.68021      0.09045      9.79310         0.000737      0.002364      0.000619
     -1.71564      1.33445      2.43035         0.000267     -0.000074      0.001257
     -1.66120      1.08772      7.33845        -0.000122     -0.001346     -0.001395
     -1.03613      1.88837      4.89198         0.008365     -0.006551     -0.000124
     -0.79331      3.52766      6.95244         0.000531     -0.001359     -0.002050
     -0.74302     -1.38166      7.77022        -0.000236     -0.000405      0.002902
     -0.51483     -1.06154     11.93743         0.000602     -0.000677     -0.000753
     -4.58650      1.48128      9.87887         0.006658     -0.004146      0.000695
      0.78158     -3.49231      7.71643        -0.001090     -0.000766      0.000211
      0.87652      5.52712      6.61014         0.001210     -0.000984     -0.002291
      0.79804      1.11654      3.10003         0.002781      0.001422     -0.008772
      0.86269     -1.86498      9.84274         0.002475     -0.000925      0.000109
      0.91307      1.47203      6.65092         0.002035     -0.000069      0.008077
      1.55191     -4.91556      9.80859         0.001890      0.000244      0.000481
      1.91769     -1.09835      7.56887         0.000253     -0.002041     -0.001498
      1.93710     -0.53902      4.84797        -0.005712      0.004436     -0.000255
     -2.11541      1.01737     12.22573         0.000514     -0.000963      0.000990
     -5.83145     -1.32039      7.21982         0.000464     -0.000178      0.000144
     -1.68324      6.00281      7.15859         0.002074     -0.002251      0.002443
      3.41067      1.21925      3.51751         0.001742     -0.001204      0.002178
      3.73744      0.89280      6.56844         0.001984     -0.001959     -0.000751
      4.57403      3.38337      6.99634         0.000137     -0.000621      0.000058
     -4.59730     -1.82775      8.14999        -0.000553      0.000121      0.001938
     -1.84779     -0.26902      8.20733        -0.000077      0.000759      0.002278
     -1.84669     -0.32965     11.35931         0.001218     -0.000125     -0.000130
     -0.64685      5.02965      6.36331         0.001525     -0.001577     -0.000258
     -0.59790      1.97211      6.46775         0.004207     -0.003109      0.002283
     -0.55402      1.98118      3.34604         0.004679     -0.001500     -0.002414
      0.73323     -1.93913      8.23275         0.000500     -0.001064      0.000489
      0.76616     -1.94371     11.44929         0.001312     -0.001098     -0.000098
      0.92551     -4.99046      8.31771         0.002018     -0.000589      0.001225
      2.12974      0.27375      3.36124         0.001813      0.001484     -0.002189
      4.97474      1.88186      6.45363         0.001772     -0.000850      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28231139 eV

  ML energy  without entropy=     -320.28231139  ML energy(sigma->0) =     -320.28231139

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.32194527 E(eV): -.32028231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1329  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82238   -14.71326   -12.07409     0.24800    -0.38300     0.24302
  in kB     -27.52490   -29.29893   -24.04347     0.49384    -0.76269     0.48393
  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.   -27.525     -29.299     -24.043       0.494      -0.763       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)
 -----------------------------------------------------------------------------------
      2.15493      0.27577      6.57402         0.002347     -0.000373      0.002130
     -4.29363      2.27975      9.10982        -0.000288     -0.010739     -0.009679
      1.03224     -1.71982      4.82874        -0.024607      0.018848     -0.001170
      0.03877     -1.39305      5.16581        -0.005154      0.009634     -0.001921
      0.98956     -2.13305      3.81465        -0.006188      0.003822     -0.000030
      1.45628     -2.45616      5.52056        -0.010172      0.003476      0.000897
     -1.07884      5.12376      4.80772        -0.001632      0.000526      0.000548
     -4.19058     -3.36796      7.79734        -0.000092      0.000267      0.001177
     -3.33267     -0.84800      7.89966        -0.000207      0.000152      0.002457
     -1.68020      0.09049      9.79311         0.000734      0.002366      0.000619
     -1.71563      1.33445      2.43037         0.000268     -0.000074      0.001257
     -1.66120      1.08770      7.33843        -0.000122     -0.001347     -0.001396
     -1.03600      1.88827      4.89197         0.008372     -0.006560     -0.000124
     -0.79330      3.52764      6.95241         0.000531     -0.001360     -0.002056
     -0.74302     -1.38167      7.77027        -0.000234     -0.000403      0.002904
     -0.51482     -1.06155     11.93741         0.000602     -0.000677     -0.000755
     -4.58639      1.48122      9.87888         0.006646     -0.004172      0.000700
      0.78156     -3.49232      7.71644        -0.001088     -0.000765      0.000212
      0.87654      5.52710      6.61011         0.001209     -0.000981     -0.002289
      0.79809      1.11656      3.09989         0.002784      0.001424     -0.008780
      0.86272     -1.86499      9.84274         0.002478     -0.000923      0.000109
      0.91310      1.47203      6.65105         0.002036     -0.000069      0.008083
      1.55194     -4.91555      9.80859         0.001890      0.000243      0.000481
      1.91770     -1.09838      7.56885         0.000254     -0.002040     -0.001498
      1.93701     -0.53895      4.84797        -0.005719      0.004442     -0.000255
     -2.11540      1.01736     12.22575         0.000517     -0.000961      0.000990
     -5.83144     -1.32039      7.21983         0.000464     -0.000176      0.000146
     -1.68321      6.00278      7.15863         0.002073     -0.002257      0.002448
      3.41070      1.21924      3.51754         0.001744     -0.001204      0.002174
      3.73747      0.89277      6.56842         0.001985     -0.001958     -0.000751
      4.57404      3.38336      6.99634         0.000138     -0.000620      0.000058
     -4.59730     -1.82775      8.15001        -0.000554      0.000122      0.001939
     -1.84779     -0.26902      8.20735        -0.000077      0.000760      0.002277
     -1.84668     -0.32965     11.35931         0.001217     -0.000123     -0.000130
     -0.64684      5.02964      6.36330         0.001525     -0.001575     -0.000258
     -0.59786      1.97209      6.46777         0.004210     -0.003112      0.002283
     -0.55398      1.98117      3.34602         0.004683     -0.001503     -0.002417
      0.73324     -1.93914      8.23276         0.000503     -0.001062      0.000491
      0.76618     -1.94372     11.44929         0.001313     -0.001097     -0.000098
      0.92553     -4.99046      8.31772         0.002021     -0.000588      0.001224
      2.12976      0.27376      3.36122         0.001814      0.001486     -0.002193
      4.97476      1.88185      6.45363         0.001775     -0.000849      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28236902 eV

  ML energy  without entropy=     -320.28236902  ML energy(sigma->0) =     -320.28236902

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.32358697 E(eV): -.32028237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1330  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82131   -14.71236   -12.07264     0.24741    -0.38264     0.24244
  in kB     -27.52277   -29.29713   -24.04060     0.49268    -0.76196     0.48277
  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.   -27.523     -29.297     -24.041       0.493      -0.762       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)
 -----------------------------------------------------------------------------------
      2.15496      0.27577      6.57404         0.002349     -0.000370      0.002131
     -4.29364      2.27952      9.10962        -0.000304     -0.010760     -0.009674
      1.03172     -1.71943      4.82871        -0.024610      0.018862     -0.001170
      0.03834     -1.39224      5.16565        -0.005154      0.009638     -0.001927
      0.98904     -2.13273      3.81464        -0.006185      0.003822     -0.000029
      1.45543     -2.45587      5.52063        -0.010176      0.003483      0.000900
     -1.07887      5.12377      4.80773        -0.001631      0.000532      0.000549
     -4.19058     -3.36796      7.79735        -0.000095      0.000266      0.001180
     -3.33267     -0.84800      7.89970        -0.000206      0.000150      0.002454
     -1.68019      0.09052      9.79312         0.000730      0.002369      0.000619
     -1.71563      1.33445      2.43039         0.000269     -0.000075      0.001256
     -1.66120      1.08768      7.33841        -0.000122     -0.001347     -0.001397
     -1.03587      1.88817      4.89197         0.008379     -0.006569     -0.000125
     -0.79329      3.52762      6.95237         0.000532     -0.001362     -0.002061
     -0.74303     -1.38168      7.77032        -0.000232     -0.000402      0.002906
     -0.51481     -1.06156     11.93740         0.000601     -0.000677     -0.000757
     -4.58629      1.48115      9.87889         0.006634     -0.004197      0.000706
      0.78155     -3.49233      7.71644        -0.001086     -0.000764      0.000213
      0.87656      5.52708      6.61007         0.001208     -0.000978     -0.002288
      0.79813      1.11658      3.09975         0.002787      0.001427     -0.008789
      0.86276     -1.86501      9.84274         0.002482     -0.000921      0.000110
      0.91313      1.47203      6.65118         0.002038     -0.000068      0.008089
      1.55197     -4.91555      9.80860         0.001891      0.000242      0.000481
      1.91770     -1.09841      7.56882         0.000255     -0.002039     -0.001499
      1.93692     -0.53888      4.84797        -0.005726      0.004449     -0.000255
     -2.11539      1.01734     12.22576         0.000520     -0.000959      0.000989
     -5.83143     -1.32040      7.21983         0.000464     -0.000175      0.000147
     -1.68318      6.00274      7.15866         0.002072     -0.002262      0.002453
      3.41073      1.21922      3.51758         0.001746     -0.001204      0.002170
      3.73750      0.89274      6.56841         0.001986     -0.001957     -0.000751
      4.57404      3.38335      6.99634         0.000139     -0.000620      0.000057
     -4.59731     -1.82775      8.15002        -0.000555      0.000123      0.001941
     -1.84779     -0.26901      8.20737        -0.000077      0.000760      0.002277
     -1.84667     -0.32965     11.35931         0.001216     -0.000120     -0.000131
     -0.64682      5.02962      6.36330         0.001525     -0.001574     -0.000258
     -0.59782      1.97206      6.46779         0.004214     -0.003114      0.002284
     -0.55394      1.98116      3.34600         0.004687     -0.001507     -0.002419
      0.73324     -1.93915      8.23276         0.000506     -0.001060      0.000492
      0.76619     -1.94373     11.44929         0.001314     -0.001095     -0.000098
      0.92554     -4.99047      8.31773         0.002024     -0.000587      0.001223
      2.12977      0.27378      3.36120         0.001815      0.001488     -0.002197
      4.97477      1.88184      6.45363         0.001777     -0.000848      0.000196
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28242669 eV

  ML energy  without entropy=     -320.28242669  ML energy(sigma->0) =     -320.28242669

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.32522873 E(eV): -.32028243E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1331  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.82024   -14.71145   -12.07120     0.24683    -0.38228     0.24185
  in kB     -27.52064   -29.29534   -24.03772     0.49153    -0.76124     0.48161
  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.   -27.520     -29.295     -24.038       0.491      -0.761       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)
 -----------------------------------------------------------------------------------
      2.15498      0.27577      6.57406         0.002350     -0.000368      0.002132
     -4.29364      2.27930      9.10942        -0.000319     -0.010781     -0.009670
      1.03121     -1.71903      4.82869        -0.024613      0.018876     -0.001170
      0.03790     -1.39143      5.16549        -0.005154      0.009643     -0.001932
      0.98852     -2.13241      3.81464        -0.006182      0.003822     -0.000028
      1.45458     -2.45559      5.52071        -0.010180      0.003490      0.000904
     -1.07889      5.12378      4.80774        -0.001631      0.000538      0.000549
     -4.19058     -3.36795      7.79737        -0.000098      0.000266      0.001183
     -3.33268     -0.84800      7.89974        -0.000205      0.000148      0.002452
     -1.68018      0.09056      9.79313         0.000727      0.002371      0.000619
     -1.71562      1.33445      2.43041         0.000270     -0.000076      0.001256
     -1.66121      1.08766      7.33839        -0.000121     -0.001347     -0.001399
     -1.03574      1.88806      4.89197         0.008386     -0.006578     -0.000126
     -0.79328      3.52760      6.95234         0.000532     -0.001363     -0.002066
     -0.74303     -1.38168      7.77036        -0.000231     -0.000401      0.002909
     -0.51481     -1.06157     11.93739         0.000600     -0.000678     -0.000758
     -4.58618      1.48109      9.87890         0.006621     -0.004223      0.000710
      0.78153     -3.49235      7.71644        -0.001084     -0.000762      0.000214
      0.87658      5.52707      6.61003         0.001207     -0.000975     -0.002286
      0.79817      1.11660      3.09962         0.002790      0.001429     -0.008798
      0.86280     -1.86502      9.84274         0.002485     -0.000920      0.000110
      0.91316      1.47203      6.65130         0.002039     -0.000068      0.008095
      1.55200     -4.91554      9.80861         0.001892      0.000241      0.000481
      1.91770     -1.09844      7.56880         0.000257     -0.002038     -0.001499
      1.93683     -0.53881      4.84796        -0.005733      0.004455     -0.000255
     -2.11538      1.01733     12.22578         0.000523     -0.000958      0.000989
     -5.83143     -1.32040      7.21983         0.000464     -0.000173      0.000148
     -1.68314      6.00271      7.15870         0.002070     -0.002267      0.002458
      3.41075      1.21920      3.51761         0.001748     -0.001204      0.002167
      3.73753      0.89271      6.56840         0.001987     -0.001956     -0.000751
      4.57404      3.38334      6.99634         0.000141     -0.000619      0.000056
     -4.59731     -1.82775      8.15004        -0.000556      0.000124      0.001942
     -1.84779     -0.26900      8.20739        -0.000077      0.000761      0.002277
     -1.84666     -0.32965     11.35931         0.001215     -0.000118     -0.000132
     -0.64681      5.02961      6.36330         0.001525     -0.001572     -0.000258
     -0.59779      1.97203      6.46781         0.004217     -0.003116      0.002284
     -0.55390      1.98114      3.34597         0.004690     -0.001510     -0.002421
      0.73324     -1.93916      8.23277         0.000509     -0.001057      0.000493
      0.76620     -1.94374     11.44929         0.001316     -0.001093     -0.000098
      0.92556     -4.99047      8.31774         0.002027     -0.000586      0.001223
      2.12979      0.27379      3.36118         0.001817      0.001491     -0.002200
      4.97479      1.88183      6.45364         0.001779     -0.000847      0.000196
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28248438 eV

  ML energy  without entropy=     -320.28248438  ML energy(sigma->0) =     -320.28248438

      MLFF:  cpu time      0.0143: real time      0.0193
     LOOP+:  cpu time      0.0143: real time      0.0193

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.32687054 E(eV): -.32028248E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1332  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81915   -14.71055   -12.06975     0.24625    -0.38191     0.24126
  in kB     -27.51846   -29.29353   -24.03484     0.49037    -0.76051     0.48043
  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.   -27.518     -29.293     -24.035       0.490      -0.761       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)
 -----------------------------------------------------------------------------------
      2.15500      0.27576      6.57408         0.002352     -0.000365      0.002133
     -4.29365      2.27908      9.10921        -0.000335     -0.010802     -0.009665
      1.03069     -1.71864      4.82867        -0.024616      0.018889     -0.001170
      0.03747     -1.39063      5.16533        -0.005158      0.009647     -0.001936
      0.98800     -2.13209      3.81464        -0.006179      0.003822     -0.000028
      1.45372     -2.45530      5.52078        -0.010184      0.003497      0.000907
     -1.07892      5.12379      4.80775        -0.001630      0.000545      0.000550
     -4.19059     -3.36795      7.79739        -0.000101      0.000266      0.001187
     -3.33268     -0.84799      7.89978        -0.000203      0.000145      0.002450
     -1.68017      0.09060      9.79314         0.000723      0.002373      0.000618
     -1.71562      1.33444      2.43043         0.000272     -0.000076      0.001256
     -1.66121      1.08764      7.33836        -0.000121     -0.001348     -0.001400
     -1.03561      1.88796      4.89197         0.008393     -0.006587     -0.000127
     -0.79327      3.52758      6.95231         0.000532     -0.001364     -0.002071
     -0.74303     -1.38169      7.77041        -0.000229     -0.000400      0.002911
     -0.51480     -1.06158     11.93738         0.000602     -0.000678     -0.000762
     -4.58608      1.48103      9.87891         0.006609     -0.004248      0.000715
      0.78151     -3.49236      7.71645        -0.001081     -0.000761      0.000215
      0.87660      5.52705      6.61000         0.001206     -0.000973     -0.002284
      0.79822      1.11662      3.09948         0.002792      0.001431     -0.008806
      0.86284     -1.86504      9.84274         0.002488     -0.000918      0.000110
      0.91319      1.47203      6.65143         0.002040     -0.000067      0.008101
      1.55203     -4.91554      9.80862         0.001893      0.000241      0.000481
      1.91771     -1.09848      7.56877         0.000258     -0.002037     -0.001499
      1.93674     -0.53874      4.84796        -0.005741      0.004461     -0.000256
     -2.11538      1.01731     12.22579         0.000526     -0.000956      0.000989
     -5.83142     -1.32040      7.21983         0.000464     -0.000172      0.000149
     -1.68311      6.00267      7.15874         0.002069     -0.002272      0.002463
      3.41078      1.21918      3.51765         0.001749     -0.001204      0.002163
      3.73756      0.89268      6.56839         0.001988     -0.001956     -0.000751
      4.57404      3.38333      6.99635         0.000142     -0.000618      0.000055
     -4.59732     -1.82775      8.15006        -0.000557      0.000125      0.001944
     -1.84779     -0.26900      8.20741        -0.000077      0.000762      0.002276
     -1.84665     -0.32965     11.35931         0.001215     -0.000115     -0.000132
     -0.64680      5.02960      6.36330         0.001525     -0.001570     -0.000257
     -0.59775      1.97200      6.46783         0.004221     -0.003119      0.002284
     -0.55385      1.98113      3.34595         0.004694     -0.001514     -0.002424
      0.73325     -1.93917      8.23277         0.000512     -0.001055      0.000494
      0.76621     -1.94375     11.44929         0.001317     -0.001091     -0.000099
      0.92558     -4.99048      8.31776         0.002030     -0.000585      0.001222
      2.12980      0.27380      3.36116         0.001818      0.001493     -0.002203
      4.97481      1.88183      6.45364         0.001782     -0.000846      0.000196
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28254211 eV

  ML energy  without entropy=     -320.28254211  ML energy(sigma->0) =     -320.28254211

      MLFF:  cpu time      0.0170: real time      0.0172
     LOOP+:  cpu time      0.0170: real time      0.0172

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.32851242 E(eV): -.32028254E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1333  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81808   -14.70964   -12.06830     0.24567    -0.38155     0.24068
  in kB     -27.51634   -29.29173   -24.03196     0.48921    -0.75979     0.47926
  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.   -27.516     -29.292     -24.032       0.489      -0.760       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)
 -----------------------------------------------------------------------------------
      2.15502      0.27576      6.57410         0.002353     -0.000363      0.002134
     -4.29365      2.27885      9.10901        -0.000351     -0.010823     -0.009660
      1.03018     -1.71824      4.82864        -0.024619      0.018903     -0.001170
      0.03704     -1.38982      5.16517        -0.005157      0.009651     -0.001942
      0.98748     -2.13177      3.81463        -0.006176      0.003822     -0.000027
      1.45287     -2.45501      5.52085        -0.010188      0.003504      0.000910
     -1.07894      5.12379      4.80776        -0.001630      0.000551      0.000550
     -4.19059     -3.36794      7.79741        -0.000104      0.000266      0.001190
     -3.33268     -0.84799      7.89982        -0.000202      0.000143      0.002447
     -1.68015      0.09064      9.79315         0.000720      0.002375      0.000618
     -1.71561      1.33444      2.43045         0.000273     -0.000076      0.001256
     -1.66121      1.08762      7.33834        -0.000121     -0.001348     -0.001401
     -1.03547      1.88786      4.89197         0.008400     -0.006596     -0.000127
     -0.79327      3.52756      6.95228         0.000533     -0.001365     -0.002076
     -0.74304     -1.38170      7.77045        -0.000227     -0.000399      0.002913
     -0.51479     -1.06159     11.93737         0.000601     -0.000678     -0.000764
     -4.58597      1.48096      9.87892         0.006597     -0.004274      0.000719
      0.78149     -3.49237      7.71645        -0.001079     -0.000760      0.000216
      0.87661      5.52704      6.60996         0.001205     -0.000970     -0.002282
      0.79826      1.11665      3.09934         0.002795      0.001434     -0.008815
      0.86288     -1.86505      9.84275         0.002492     -0.000916      0.000111
      0.91323      1.47203      6.65156         0.002041     -0.000067      0.008108
      1.55206     -4.91554      9.80863         0.001894      0.000240      0.000481
      1.91771     -1.09851      7.56875         0.000260     -0.002036     -0.001500
      1.93665     -0.53867      4.84795        -0.005749      0.004467     -0.000256
     -2.11537      1.01730     12.22581         0.000529     -0.000954      0.000989
     -5.83141     -1.32040      7.21983         0.000463     -0.000170      0.000150
     -1.68308      6.00264      7.15878         0.002068     -0.002277      0.002468
      3.41081      1.21916      3.51768         0.001751     -0.001204      0.002160
      3.73759      0.89265      6.56838         0.001990     -0.001955     -0.000751
      4.57405      3.38332      6.99635         0.000143     -0.000618      0.000054
     -4.59732     -1.82775      8.15008        -0.000557      0.000126      0.001945
     -1.84779     -0.26899      8.20743        -0.000077      0.000762      0.002276
     -1.84663     -0.32965     11.35931         0.001214     -0.000113     -0.000133
     -0.64678      5.02958      6.36329         0.001525     -0.001569     -0.000257
     -0.59771      1.97197      6.46785         0.004225     -0.003121      0.002284
     -0.55381      1.98112      3.34593         0.004698     -0.001517     -0.002426
      0.73325     -1.93918      8.23278         0.000515     -0.001053      0.000495
      0.76622     -1.94376     11.44929         0.001319     -0.001090     -0.000099
      0.92560     -4.99048      8.31777         0.002034     -0.000584      0.001222
      2.12982      0.27382      3.36114         0.001819      0.001495     -0.002207
      4.97482      1.88182      6.45364         0.001784     -0.000845      0.000196
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28259987 eV

  ML energy  without entropy=     -320.28259987  ML energy(sigma->0) =     -320.28259987

      MLFF:  cpu time      0.0167: real time      0.0279
     LOOP+:  cpu time      0.0167: real time      0.0279

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.33015435 E(eV): -.32028260E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1334  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81701   -14.70873   -12.06685     0.24508    -0.38118     0.24009
  in kB     -27.51421   -29.28992   -24.02907     0.48804    -0.75906     0.47810
  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.   -27.514     -29.290     -24.029       0.488      -0.759       0.478
  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)
 -----------------------------------------------------------------------------------
      2.15504      0.27575      6.57412         0.002355     -0.000360      0.002135
     -4.29366      2.27863      9.10881        -0.000367     -0.010843     -0.009655
      1.02966     -1.71785      4.82862        -0.024624      0.018917     -0.001170
      0.03661     -1.38901      5.16501        -0.005156      0.009655     -0.001948
      0.98696     -2.13145      3.81463        -0.006173      0.003822     -0.000025
      1.45202     -2.45472      5.52093        -0.010191      0.003511      0.000913
     -1.07897      5.12380      4.80777        -0.001629      0.000558      0.000551
     -4.19059     -3.36794      7.79743        -0.000107      0.000266      0.001193
     -3.33269     -0.84799      7.89986        -0.000201      0.000140      0.002445
     -1.68014      0.09067      9.79316         0.000716      0.002378      0.000618
     -1.71561      1.33444      2.43047         0.000274     -0.000077      0.001255
     -1.66121      1.08760      7.33832        -0.000121     -0.001349     -0.001402
     -1.03534      1.88775      4.89196         0.008407     -0.006605     -0.000128
     -0.79326      3.52753      6.95225         0.000533     -0.001366     -0.002081
     -0.74304     -1.38170      7.77050        -0.000225     -0.000397      0.002915
     -0.51478     -1.06160     11.93736         0.000600     -0.000678     -0.000765
     -4.58587      1.48090      9.87893         0.006584     -0.004300      0.000724
      0.78148     -3.49238      7.71645        -0.001077     -0.000759      0.000217
      0.87663      5.52702      6.60993         0.001204     -0.000967     -0.002280
      0.79830      1.11667      3.09920         0.002798      0.001436     -0.008824
      0.86292     -1.86507      9.84275         0.002495     -0.000914      0.000111
      0.91326      1.47203      6.65169         0.002042     -0.000066      0.008114
      1.55209     -4.91553      9.80863         0.001895      0.000239      0.000481
      1.91772     -1.09854      7.56873         0.000261     -0.002035     -0.001500
      1.93656     -0.53860      4.84795        -0.005757      0.004474     -0.000256
     -2.11536      1.01728     12.22582         0.000532     -0.000952      0.000988
     -5.83140     -1.32041      7.21984         0.000463     -0.000169      0.000152
     -1.68304      6.00260      7.15882         0.002066     -0.002282      0.002473
      3.41084      1.21914      3.51771         0.001753     -0.001204      0.002156
      3.73762      0.89262      6.56837         0.001991     -0.001954     -0.000752
      4.57405      3.38331      6.99635         0.000144     -0.000617      0.000054
     -4.59733     -1.82775      8.15009        -0.000558      0.000127      0.001947
     -1.84779     -0.26898      8.20745        -0.000077      0.000763      0.002275
     -1.84662     -0.32965     11.35931         0.001213     -0.000111     -0.000133
     -0.64677      5.02957      6.36329         0.001525     -0.001567     -0.000257
     -0.59767      1.97195      6.46787         0.004228     -0.003124      0.002285
     -0.55377      1.98110      3.34591         0.004701     -0.001521     -0.002429
      0.73326     -1.93919      8.23278         0.000518     -0.001050      0.000497
      0.76624     -1.94377     11.44929         0.001320     -0.001088     -0.000099
      0.92562     -4.99049      8.31778         0.002037     -0.000584      0.001221
      2.12984      0.27383      3.36112         0.001820      0.001498     -0.002210
      4.97484      1.88181      6.45364         0.001786     -0.000844      0.000196
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28265767 eV

  ML energy  without entropy=     -320.28265767  ML energy(sigma->0) =     -320.28265767

      MLFF:  cpu time      0.0145: real time      0.0238
     LOOP+:  cpu time      0.0145: real time      0.0238

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.33179634 E(eV): -.32028266E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1335  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81594   -14.70782   -12.06541     0.24450    -0.38082     0.23951
  in kB     -27.51208   -29.28811   -24.02619     0.48688    -0.75834     0.47694
  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.   -27.512     -29.288     -24.026       0.487      -0.758       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)
 -----------------------------------------------------------------------------------
      2.15506      0.27575      6.57414         0.002356     -0.000358      0.002136
     -4.29366      2.27840      9.10861        -0.000382     -0.010863     -0.009650
      1.02914     -1.71746      4.82859        -0.024627      0.018931     -0.001170
      0.03617     -1.38821      5.16485        -0.005155      0.009659     -0.001953
      0.98644     -2.13113      3.81463        -0.006170      0.003822     -0.000024
      1.45117     -2.45442      5.52100        -0.010195      0.003518      0.000917
     -1.07899      5.12381      4.80778        -0.001629      0.000564      0.000552
     -4.19059     -3.36794      7.79745        -0.000110      0.000266      0.001196
     -3.33269     -0.84799      7.89989        -0.000199      0.000138      0.002442
     -1.68013      0.09071      9.79317         0.000713      0.002380      0.000617
     -1.71561      1.33444      2.43049         0.000275     -0.000077      0.001255
     -1.66121      1.08758      7.33830        -0.000120     -0.001349     -0.001404
     -1.03521      1.88765      4.89196         0.008414     -0.006614     -0.000129
     -0.79325      3.52751      6.95221         0.000533     -0.001366     -0.002087
     -0.74304     -1.38171      7.77054        -0.000223     -0.000396      0.002916
     -0.51477     -1.06161     11.93734         0.000599     -0.000678     -0.000767
     -4.58576      1.48083      9.87894         0.006572     -0.004326      0.000729
      0.78146     -3.49239      7.71646        -0.001075     -0.000758      0.000218
      0.87665      5.52701      6.60989         0.001203     -0.000964     -0.002278
      0.79835      1.11669      3.09906         0.002802      0.001439     -0.008832
      0.86296     -1.86508      9.84275         0.002498     -0.000913      0.000111
      0.91329      1.47203      6.65181         0.002043     -0.000065      0.008120
      1.55212     -4.91553      9.80864         0.001896      0.000238      0.000481
      1.91772     -1.09857      7.56870         0.000263     -0.002035     -0.001501
      1.93648     -0.53853      4.84795        -0.005765      0.004480     -0.000257
     -2.11535      1.01727     12.22584         0.000535     -0.000951      0.000988
     -5.83140     -1.32041      7.21984         0.000463     -0.000167      0.000153
     -1.68301      6.00257      7.15886         0.002065     -0.002287      0.002477
      3.41086      1.21912      3.51775         0.001755     -0.001204      0.002153
      3.73765      0.89259      6.56835         0.001992     -0.001953     -0.000752
      4.57405      3.38330      6.99635         0.000145     -0.000616      0.000053
     -4.59733     -1.82775      8.15011        -0.000559      0.000128      0.001948
     -1.84779     -0.26897      8.20747        -0.000077      0.000763      0.002275
     -1.84661     -0.32965     11.35930         0.001213     -0.000108     -0.000134
     -0.64676      5.02955      6.36329         0.001525     -0.001565     -0.000257
     -0.59763      1.97192      6.46790         0.004232     -0.003126      0.002285
     -0.55373      1.98109      3.34589         0.004705     -0.001524     -0.002431
      0.73326     -1.93920      8.23278         0.000521     -0.001048      0.000498
      0.76625     -1.94378     11.44929         0.001322     -0.001086     -0.000099
      0.92563     -4.99049      8.31779         0.002040     -0.000583      0.001221
      2.12985      0.27384      3.36110         0.001821      0.001500     -0.002213
      4.97485      1.88180      6.45364         0.001788     -0.000843      0.000196
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28271549 eV

  ML energy  without entropy=     -320.28271549  ML energy(sigma->0) =     -320.28271549

      MLFF:  cpu time      0.0104: real time      0.0389
     LOOP+:  cpu time      0.0104: real time      0.0389

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.33343837 E(eV): -.32028272E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1336  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81487   -14.70691   -12.06396     0.24392    -0.38046     0.23893
  in kB     -27.50995   -29.28630   -24.02330     0.48572    -0.75762     0.47578
  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.   -27.510     -29.286     -24.023       0.486      -0.758       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)
 -----------------------------------------------------------------------------------
      2.15509      0.27575      6.57416         0.002358     -0.000356      0.002137
     -4.29367      2.27818      9.10840        -0.000398     -0.010883     -0.009645
      1.02863     -1.71706      4.82857        -0.024630      0.018944     -0.001171
      0.03574     -1.38740      5.16469        -0.005154      0.009663     -0.001959
      0.98592     -2.13081      3.81463        -0.006167      0.003822     -0.000023
      1.45031     -2.45413      5.52108        -0.010198      0.003525      0.000920
     -1.07902      5.12382      4.80779        -0.001628      0.000571      0.000552
     -4.19059     -3.36793      7.79746        -0.000113      0.000266      0.001200
     -3.33269     -0.84798      7.89993        -0.000198      0.000135      0.002440
     -1.68012      0.09075      9.79318         0.000709      0.002382      0.000617
     -1.71560      1.33444      2.43051         0.000276     -0.000078      0.001255
     -1.66122      1.08755      7.33828        -0.000120     -0.001349     -0.001405
     -1.03508      1.88755      4.89196         0.008421     -0.006623     -0.000129
     -0.79324      3.52749      6.95218         0.000534     -0.001367     -0.002092
     -0.74305     -1.38172      7.77059        -0.000221     -0.000395      0.002918
     -0.51476     -1.06162     11.93733         0.000597     -0.000678     -0.000769
     -4.58566      1.48076      9.87895         0.006559     -0.004353      0.000733
      0.78144     -3.49241      7.71646        -0.001073     -0.000757      0.000219
      0.87667      5.52699      6.60985         0.001202     -0.000962     -0.002277
      0.79839      1.11671      3.09893         0.002805      0.001441     -0.008841
      0.86300     -1.86510      9.84275         0.002502     -0.000911      0.000111
      0.91332      1.47202      6.65194         0.002045     -0.000065      0.008127
      1.55215     -4.91553      9.80865         0.001897      0.000237      0.000481
      1.91772     -1.09860      7.56868         0.000264     -0.002034     -0.001501
      1.93639     -0.53846      4.84794        -0.005774      0.004486     -0.000257
     -2.11534      1.01725     12.22585         0.000538     -0.000949      0.000988
     -5.83139     -1.32041      7.21984         0.000463     -0.000166      0.000154
     -1.68298      6.00253      7.15889         0.002064     -0.002292      0.002482
      3.41089      1.21910      3.51778         0.001757     -0.001205      0.002149
      3.73768      0.89255      6.56834         0.001993     -0.001952     -0.000752
      4.57405      3.38329      6.99635         0.000146     -0.000616      0.000052
     -4.59734     -1.82775      8.15013        -0.000559      0.000130      0.001950
     -1.84779     -0.26897      8.20749        -0.000077      0.000764      0.002275
     -1.84660     -0.32966     11.35930         0.001213     -0.000106     -0.000135
     -0.64674      5.02954      6.36329         0.001525     -0.001564     -0.000257
     -0.59760      1.97189      6.46792         0.004236     -0.003128      0.002286
     -0.55369      1.98108      3.34587         0.004709     -0.001527     -0.002434
      0.73327     -1.93921      8.23279         0.000524     -0.001046      0.000499
      0.76626     -1.94379     11.44929         0.001323     -0.001085     -0.000099
      0.92565     -4.99050      8.31780         0.002043     -0.000582      0.001220
      2.12987      0.27386      3.36108         0.001822      0.001502     -0.002216
      4.97487      1.88179      6.45364         0.001791     -0.000842      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28277335 eV

  ML energy  without entropy=     -320.28277335  ML energy(sigma->0) =     -320.28277335

      MLFF:  cpu time      0.0102: real time      0.0359
     LOOP+:  cpu time      0.0102: real time      0.0359

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.33508046 E(eV): -.32028277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1337  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81380   -14.70600   -12.06250     0.24333    -0.38009     0.23834
  in kB     -27.50781   -29.28448   -24.02041     0.48455    -0.75689     0.47462
  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.   -27.508     -29.284     -24.020       0.484      -0.757       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)
 -----------------------------------------------------------------------------------
      2.15511      0.27574      6.57418         0.002359     -0.000353      0.002137
     -4.29367      2.27795      9.10820        -0.000414     -0.010903     -0.009639
      1.02811     -1.71667      4.82854        -0.024632      0.018957     -0.001172
      0.03531     -1.38659      5.16453        -0.005155      0.009667     -0.001964
      0.98540     -2.13049      3.81462        -0.006164      0.003822     -0.000022
      1.44946     -2.45384      5.52115        -0.010202      0.003532      0.000923
     -1.07905      5.12383      4.80779        -0.001627      0.000577      0.000553
     -4.19059     -3.36793      7.79748        -0.000116      0.000266      0.001203
     -3.33270     -0.84798      7.89997        -0.000196      0.000133      0.002437
     -1.68011      0.09078      9.79319         0.000706      0.002384      0.000617
     -1.71560      1.33444      2.43053         0.000277     -0.000078      0.001254
     -1.66122      1.08753      7.33825        -0.000120     -0.001350     -0.001406
     -1.03495      1.88745      4.89196         0.008428     -0.006632     -0.000130
     -0.79323      3.52747      6.95215         0.000534     -0.001368     -0.002097
     -0.74305     -1.38172      7.77064        -0.000220     -0.000394      0.002920
     -0.51475     -1.06163     11.93732         0.000596     -0.000678     -0.000771
     -4.58556      1.48070      9.87897         0.006547     -0.004379      0.000738
      0.78143     -3.49242      7.71646        -0.001071     -0.000755      0.000221
      0.87669      5.52698      6.60982         0.001200     -0.000959     -0.002275
      0.79843      1.11674      3.09879         0.002808      0.001444     -0.008850
      0.86304     -1.86511      9.84275         0.002505     -0.000909      0.000111
      0.91335      1.47202      6.65207         0.002046     -0.000064      0.008133
      1.55218     -4.91552      9.80866         0.001898      0.000236      0.000481
      1.91773     -1.09864      7.56866         0.000266     -0.002033     -0.001502
      1.93629     -0.53839      4.84794        -0.005782      0.004492     -0.000257
     -2.11534      1.01724     12.22587         0.000541     -0.000947      0.000988
     -5.83138     -1.32042      7.21984         0.000463     -0.000165      0.000155
     -1.68295      6.00250      7.15893         0.002062     -0.002297      0.002487
      3.41092      1.21908      3.51782         0.001759     -0.001205      0.002146
      3.73772      0.89252      6.56833         0.001993     -0.001951     -0.000753
      4.57405      3.38328      6.99635         0.000147     -0.000615      0.000051
     -4.59734     -1.82774      8.15015        -0.000560      0.000131      0.001951
     -1.84779     -0.26896      8.20751        -0.000077      0.000765      0.002274
     -1.84659     -0.32966     11.35930         0.001212     -0.000104     -0.000135
     -0.64673      5.02952      6.36329         0.001525     -0.001562     -0.000257
     -0.59756      1.97186      6.46794         0.004240     -0.003130      0.002286
     -0.55364      1.98106      3.34584         0.004713     -0.001530     -0.002436
      0.73327     -1.93922      8.23279         0.000527     -0.001044      0.000500
      0.76627     -1.94380     11.44928         0.001325     -0.001083     -0.000099
      0.92567     -4.99050      8.31781         0.002046     -0.000581      0.001220
      2.12989      0.27387      3.36106         0.001823      0.001504     -0.002219
      4.97489      1.88179      6.45365         0.001793     -0.000842      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28283123 eV

  ML energy  without entropy=     -320.28283123  ML energy(sigma->0) =     -320.28283123

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.33672260 E(eV): -.32028283E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1338  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81272   -14.70509   -12.06105     0.24274    -0.37973     0.23776
  in kB     -27.50567   -29.28266   -24.01751     0.48338    -0.75617     0.47345
  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.   -27.506     -29.283     -24.017       0.483      -0.756       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)
 -----------------------------------------------------------------------------------
      2.15513      0.27574      6.57420         0.002360     -0.000351      0.002138
     -4.29368      2.27773      9.10800        -0.000431     -0.010923     -0.009633
      1.02760     -1.71627      4.82852        -0.024633      0.018969     -0.001173
      0.03488     -1.38578      5.16436        -0.005156      0.009671     -0.001969
      0.98489     -2.13017      3.81462        -0.006161      0.003822     -0.000021
      1.44861     -2.45355      5.52123        -0.010205      0.003538      0.000925
     -1.07907      5.12384      4.80780        -0.001627      0.000584      0.000553
     -4.19059     -3.36792      7.79750        -0.000119      0.000266      0.001206
     -3.33270     -0.84798      7.90001        -0.000195      0.000131      0.002435
     -1.68010      0.09082      9.79320         0.000703      0.002386      0.000616
     -1.71559      1.33444      2.43055         0.000277     -0.000079      0.001254
     -1.66122      1.08751      7.33823        -0.000120     -0.001350     -0.001408
     -1.03482      1.88734      4.89196         0.008435     -0.006640     -0.000130
     -0.79322      3.52745      6.95212         0.000534     -0.001369     -0.002102
     -0.74305     -1.38173      7.77068        -0.000218     -0.000392      0.002922
     -0.51474     -1.06164     11.93731         0.000595     -0.000678     -0.000773
     -4.58545      1.48063      9.87898         0.006534     -0.004405      0.000742
      0.78141     -3.49243      7.71647        -0.001068     -0.000754      0.000222
      0.87671      5.52696      6.60978         0.001199     -0.000956     -0.002273
      0.79848      1.11676      3.09865         0.002811      0.001446     -0.008858
      0.86307     -1.86512      9.84275         0.002508     -0.000907      0.000112
      0.91339      1.47202      6.65219         0.002047     -0.000063      0.008140
      1.55221     -4.91552      9.80866         0.001899      0.000235      0.000481
      1.91773     -1.09867      7.56863         0.000267     -0.002032     -0.001502
      1.93620     -0.53832      4.84793        -0.005791      0.004498     -0.000258
     -2.11533      1.01722     12.22589         0.000543     -0.000945      0.000988
     -5.83137     -1.32042      7.21985         0.000462     -0.000163      0.000156
     -1.68291      6.00246      7.15897         0.002061     -0.002302      0.002492
      3.41095      1.21907      3.51785         0.001761     -0.001205      0.002143
      3.73775      0.89249      6.56832         0.001994     -0.001950     -0.000753
      4.57406      3.38327      6.99635         0.000148     -0.000614      0.000050
     -4.59735     -1.82774      8.15016        -0.000560      0.000132      0.001953
     -1.84779     -0.26895      8.20753        -0.000077      0.000765      0.002274
     -1.84658     -0.32966     11.35930         0.001212     -0.000101     -0.000136
     -0.64672      5.02951      6.36328         0.001525     -0.001561     -0.000256
     -0.59752      1.97184      6.46796         0.004243     -0.003133      0.002287
     -0.55360      1.98105      3.34582         0.004717     -0.001533     -0.002438
      0.73328     -1.93922      8.23280         0.000530     -0.001041      0.000501
      0.76628     -1.94381     11.44928         0.001326     -0.001081     -0.000099
      0.92569     -4.99051      8.31782         0.002049     -0.000581      0.001220
      2.12990      0.27388      3.36104         0.001824      0.001507     -0.002222
      4.97490      1.88178      6.45365         0.001795     -0.000841      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28288915 eV

  ML energy  without entropy=     -320.28288915  ML energy(sigma->0) =     -320.28288915

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.33836478 E(eV): -.32028289E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1339  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81165   -14.70417   -12.05959     0.24216    -0.37937     0.23718
  in kB     -27.50353   -29.28084   -24.01462     0.48222    -0.75545     0.47229
  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.   -27.503     -29.281     -24.015       0.482      -0.755       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)
 -----------------------------------------------------------------------------------
      2.15515      0.27574      6.57422         0.002361     -0.000348      0.002139
     -4.29369      2.27750      9.10780        -0.000447     -0.010942     -0.009627
      1.02708     -1.71588      4.82849        -0.024634      0.018981     -0.001174
      0.03445     -1.38497      5.16420        -0.005156      0.009675     -0.001974
      0.98437     -2.12985      3.81462        -0.006159      0.003822     -0.000020
      1.44776     -2.45325      5.52131        -0.010207      0.003545      0.000928
     -1.07910      5.12384      4.80781        -0.001626      0.000590      0.000553
     -4.19060     -3.36792      7.79752        -0.000123      0.000266      0.001209
     -3.33270     -0.84798      7.90005        -0.000193      0.000128      0.002432
     -1.68008      0.09086      9.79321         0.000699      0.002388      0.000616
     -1.71559      1.33444      2.43057         0.000278     -0.000079      0.001254
     -1.66122      1.08749      7.33821        -0.000119     -0.001350     -0.001409
     -1.03468      1.88724      4.89195         0.008442     -0.006649     -0.000131
     -0.79322      3.52743      6.95208         0.000534     -0.001369     -0.002107
     -0.74306     -1.38173      7.77073        -0.000216     -0.000391      0.002924
     -0.51473     -1.06166     11.93730         0.000594     -0.000678     -0.000775
     -4.58535      1.48056      9.87899         0.006522     -0.004431      0.000746
      0.78139     -3.49244      7.71647        -0.001066     -0.000753      0.000223
      0.87673      5.52695      6.60975         0.001198     -0.000953     -0.002271
      0.79852      1.11678      3.09851         0.002814      0.001449     -0.008867
      0.86311     -1.86514      9.84276         0.002511     -0.000905      0.000112
      0.91342      1.47202      6.65232         0.002048     -0.000062      0.008146
      1.55224     -4.91551      9.80867         0.001900      0.000234      0.000481
      1.91774     -1.09870      7.56861         0.000269     -0.002032     -0.001503
      1.93611     -0.53825      4.84793        -0.005800      0.004504     -0.000258
     -2.11532      1.01721     12.22590         0.000546     -0.000943      0.000987
     -5.83137     -1.32042      7.21985         0.000462     -0.000162      0.000157
     -1.68288      6.00242      7.15901         0.002060     -0.002306      0.002497
      3.41097      1.21905      3.51788         0.001763     -0.001205      0.002140
      3.73778      0.89246      6.56831         0.001995     -0.001950     -0.000753
      4.57406      3.38326      6.99635         0.000149     -0.000614      0.000050
     -4.59735     -1.82774      8.15018        -0.000561      0.000134      0.001954
     -1.84780     -0.26895      8.20755        -0.000077      0.000766      0.002273
     -1.84657     -0.32966     11.35930         0.001211     -0.000099     -0.000137
     -0.64670      5.02950      6.36328         0.001525     -0.001559     -0.000256
     -0.59748      1.97181      6.46798         0.004247     -0.003135      0.002287
     -0.55356      1.98103      3.34580         0.004720     -0.001536     -0.002441
      0.73328     -1.93923      8.23280         0.000533     -0.001039      0.000502
      0.76629     -1.94382     11.44928         0.001327     -0.001080     -0.000100
      0.92571     -4.99051      8.31783         0.002052     -0.000580      0.001219
      2.12992      0.27390      3.36102         0.001824      0.001509     -0.002225
      4.97492      1.88177      6.45365         0.001798     -0.000840      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28294709 eV

  ML energy  without entropy=     -320.28294709  ML energy(sigma->0) =     -320.28294709

      MLFF:  cpu time      0.0101: real time      0.0339
     LOOP+:  cpu time      0.0101: real time      0.0339

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.34000702 E(eV): -.32028295E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1340  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.81057   -14.70324   -12.05814     0.24157    -0.37901     0.23659
  in kB     -27.50138   -29.27899   -24.01172     0.48104    -0.75473     0.47113
  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.   -27.501     -29.279     -24.012       0.481      -0.755       0.471
  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)
 -----------------------------------------------------------------------------------
      2.15517      0.27573      6.57424         0.002363     -0.000346      0.002139
     -4.29370      2.27727      9.10760        -0.000463     -0.010961     -0.009621
      1.02657     -1.71548      4.82847        -0.024637      0.018995     -0.001175
      0.03402     -1.38417      5.16404        -0.005157      0.009679     -0.001979
      0.98385     -2.12953      3.81462        -0.006156      0.003822     -0.000019
      1.44690     -2.45296      5.52138        -0.010210      0.003552      0.000931
     -1.07912      5.12385      4.80782        -0.001625      0.000597      0.000554
     -4.19060     -3.36792      7.79754        -0.000126      0.000266      0.001213
     -3.33271     -0.84798      7.90009        -0.000192      0.000126      0.002430
     -1.68007      0.09090      9.79322         0.000696      0.002390      0.000615
     -1.71558      1.33443      2.43059         0.000278     -0.000080      0.001254
     -1.66122      1.08747      7.33819        -0.000119     -0.001351     -0.001410
     -1.03455      1.88713      4.89195         0.008449     -0.006657     -0.000132
     -0.79321      3.52741      6.95205         0.000535     -0.001370     -0.002112
     -0.74306     -1.38174      7.77077        -0.000214     -0.000390      0.002925
     -0.51472     -1.06167     11.93728         0.000594     -0.000678     -0.000777
     -4.58524      1.48050      9.87900         0.006510     -0.004458      0.000750
      0.78138     -3.49245      7.71647        -0.001064     -0.000752      0.000224
      0.87675      5.52693      6.60971         0.001197     -0.000950     -0.002269
      0.79857      1.11680      3.09837         0.002817      0.001452     -0.008876
      0.86315     -1.86515      9.84276         0.002515     -0.000904      0.000112
      0.91345      1.47202      6.65245         0.002049     -0.000061      0.008153
      1.55227     -4.91551      9.80868         0.001901      0.000233      0.000481
      1.91774     -1.09873      7.56859         0.000270     -0.002031     -0.001503
      1.93602     -0.53818      4.84792        -0.005809      0.004510     -0.000258
     -2.11531      1.01719     12.22592         0.000549     -0.000941      0.000987
     -5.83136     -1.32042      7.21985         0.000462     -0.000161      0.000158
     -1.68285      6.00239      7.15905         0.002059     -0.002311      0.002502
      3.41100      1.21903      3.51792         0.001764     -0.001206      0.002137
      3.73781      0.89243      6.56829         0.001996     -0.001949     -0.000754
      4.57406      3.38325      6.99635         0.000150     -0.000613      0.000049
     -4.59736     -1.82774      8.15020        -0.000561      0.000135      0.001955
     -1.84780     -0.26894      8.20757        -0.000077      0.000767      0.002273
     -1.84656     -0.32966     11.35930         0.001210     -0.000096     -0.000138
     -0.64669      5.02948      6.36328         0.001525     -0.001557     -0.000256
     -0.59745      1.97178      6.46800         0.004251     -0.003137      0.002288
     -0.55352      1.98102      3.34578         0.004724     -0.001539     -0.002443
      0.73328     -1.93924      8.23281         0.000536     -0.001037      0.000503
      0.76631     -1.94383     11.44928         0.001328     -0.001078     -0.000100
      0.92572     -4.99052      8.31784         0.002055     -0.000580      0.001219
      2.12993      0.27391      3.36100         0.001825      0.001511     -0.002228
      4.97493      1.88176      6.45365         0.001800     -0.000840      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28300507 eV

  ML energy  without entropy=     -320.28300507  ML energy(sigma->0) =     -320.28300507

      MLFF:  cpu time      0.0110: real time      0.0123
     LOOP+:  cpu time      0.0110: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.34164931 E(eV): -.32028301E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1341  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80949   -14.70232   -12.05668     0.24098    -0.37865     0.23601
  in kB     -27.49923   -29.27716   -24.00881     0.47987    -0.75401     0.46997
  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.   -27.499     -29.277     -24.009       0.480      -0.754       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)
 -----------------------------------------------------------------------------------
      2.15520      0.27573      6.57426         0.002364     -0.000344      0.002140
     -4.29370      2.27705      9.10739        -0.000480     -0.010980     -0.009614
      1.02606     -1.71508      4.82845        -0.024639      0.019008     -0.001175
      0.03358     -1.38336      5.16387        -0.005156      0.009682     -0.001984
      0.98334     -2.12921      3.81461        -0.006153      0.003821     -0.000019
      1.44605     -2.45267      5.52146        -0.010212      0.003559      0.000934
     -1.07915      5.12386      4.80783        -0.001625      0.000604      0.000554
     -4.19060     -3.36791      7.79756        -0.000129      0.000266      0.001216
     -3.33271     -0.84797      7.90012        -0.000190      0.000123      0.002427
     -1.68006      0.09093      9.79323         0.000693      0.002392      0.000615
     -1.71558      1.33443      2.43061         0.000279     -0.000081      0.001254
     -1.66123      1.08745      7.33817        -0.000119     -0.001351     -0.001411
     -1.03442      1.88703      4.89195         0.008456     -0.006666     -0.000132
     -0.79320      3.52738      6.95202         0.000535     -0.001371     -0.002117
     -0.74307     -1.38175      7.77082        -0.000212     -0.000388      0.002927
     -0.51471     -1.06168     11.93727         0.000593     -0.000679     -0.000779
     -4.58514      1.48043      9.87901         0.006497     -0.004484      0.000754
      0.78136     -3.49247      7.71648        -0.001062     -0.000751      0.000226
      0.87677      5.52692      6.60967         0.001196     -0.000948     -0.002267
      0.79861      1.11683      3.09823         0.002820      0.001455     -0.008885
      0.86319     -1.86517      9.84276         0.002518     -0.000902      0.000112
      0.91348      1.47202      6.65258         0.002051     -0.000061      0.008159
      1.55230     -4.91551      9.80869         0.001902      0.000232      0.000481
      1.91774     -1.09876      7.56856         0.000272     -0.002031     -0.001504
      1.93593     -0.53811      4.84792        -0.005819      0.004516     -0.000259
     -2.11530      1.01718     12.22593         0.000552     -0.000940      0.000987
     -5.83135     -1.32043      7.21985         0.000462     -0.000159      0.000160
     -1.68282      6.00235      7.15909         0.002057     -0.002316      0.002507
      3.41103      1.21901      3.51795         0.001766     -0.001206      0.002133
      3.73784      0.89240      6.56828         0.001996     -0.001948     -0.000754
      4.57406      3.38324      6.99635         0.000151     -0.000612      0.000048
     -4.59736     -1.82774      8.15022        -0.000561      0.000137      0.001957
     -1.84780     -0.26893      8.20759        -0.000077      0.000767      0.002272
     -1.84655     -0.32966     11.35930         0.001210     -0.000093     -0.000138
     -0.64667      5.02947      6.36328         0.001525     -0.001555     -0.000255
     -0.59741      1.97175      6.46802         0.004255     -0.003139      0.002288
     -0.55348      1.98101      3.34576         0.004728     -0.001542     -0.002445
      0.73329     -1.93925      8.23281         0.000540     -0.001035      0.000504
      0.76632     -1.94383     11.44928         0.001329     -0.001076     -0.000100
      0.92574     -4.99052      8.31785         0.002059     -0.000579      0.001218
      2.12995      0.27392      3.36098         0.001826      0.001514     -0.002231
      4.97495      1.88176      6.45365         0.001802     -0.000839      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28306307 eV

  ML energy  without entropy=     -320.28306307  ML energy(sigma->0) =     -320.28306307

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.34329164 E(eV): -.32028306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1342  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80841   -14.70140   -12.05522     0.24039    -0.37829     0.23543
  in kB     -27.49709   -29.27533   -24.00591     0.47870    -0.75329     0.46881
  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.   -27.497     -29.275     -24.006       0.479      -0.753       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)
 -----------------------------------------------------------------------------------
      2.15522      0.27573      6.57428         0.002365     -0.000341      0.002141
     -4.29371      2.27682      9.10719        -0.000496     -0.010999     -0.009608
      1.02554     -1.71469      4.82842        -0.024641      0.019020     -0.001176
      0.03315     -1.38255      5.16371        -0.005156      0.009685     -0.001989
      0.98282     -2.12889      3.81461        -0.006150      0.003822     -0.000018
      1.44520     -2.45237      5.52154        -0.010215      0.003566      0.000936
     -1.07917      5.12387      4.80784        -0.001624      0.000610      0.000555
     -4.19060     -3.36791      7.79758        -0.000132      0.000266      0.001219
     -3.33271     -0.84797      7.90016        -0.000189      0.000121      0.002425
     -1.68005      0.09097      9.79324         0.000690      0.002394      0.000615
     -1.71558      1.33443      2.43063         0.000279     -0.000081      0.001254
     -1.66123      1.08743      7.33814        -0.000118     -0.001351     -0.001413
     -1.03429      1.88693      4.89195         0.008463     -0.006674     -0.000133
     -0.79319      3.52736      6.95199         0.000535     -0.001372     -0.002122
     -0.74307     -1.38175      7.77086        -0.000210     -0.000387      0.002928
     -0.51470     -1.06169     11.93726         0.000593     -0.000679     -0.000780
     -4.58504      1.48036      9.87902         0.006484     -0.004511      0.000758
      0.78134     -3.49248      7.71648        -0.001060     -0.000750      0.000227
      0.87679      5.52690      6.60964         0.001195     -0.000945     -0.002265
      0.79865      1.11685      3.09810         0.002823      0.001458     -0.008893
      0.86323     -1.86518      9.84276         0.002521     -0.000900      0.000113
      0.91351      1.47202      6.65270         0.002052     -0.000060      0.008166
      1.55233     -4.91550      9.80869         0.001903      0.000232      0.000481
      1.91775     -1.09880      7.56854         0.000273     -0.002030     -0.001504
      1.93584     -0.53804      4.84792        -0.005828      0.004523     -0.000259
     -2.11529      1.01716     12.22595         0.000555     -0.000938      0.000987
     -5.83135     -1.32043      7.21986         0.000461     -0.000158      0.000161
     -1.68278      6.00232      7.15913         0.002056     -0.002321      0.002512
      3.41106      1.21899      3.51799         0.001768     -0.001207      0.002130
      3.73787      0.89237      6.56827         0.001997     -0.001947     -0.000755
      4.57406      3.38323      6.99635         0.000152     -0.000612      0.000047
     -4.59737     -1.82774      8.15023        -0.000562      0.000138      0.001958
     -1.84780     -0.26893      8.20761        -0.000077      0.000768      0.002272
     -1.84654     -0.32966     11.35930         0.001209     -0.000091     -0.000139
     -0.64666      5.02945      6.36327         0.001525     -0.001554     -0.000255
     -0.59737      1.97172      6.46804         0.004259     -0.003140      0.002289
     -0.55343      1.98099      3.34574         0.004732     -0.001545     -0.002448
      0.73329     -1.93926      8.23282         0.000543     -0.001032      0.000505
      0.76633     -1.94384     11.44928         0.001330     -0.001074     -0.000100
      0.92576     -4.99053      8.31787         0.002062     -0.000579      0.001218
      2.12997      0.27394      3.36097         0.001827      0.001516     -0.002234
      4.97497      1.88175      6.45366         0.001804     -0.000839      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28312110 eV

  ML energy  without entropy=     -320.28312110  ML energy(sigma->0) =     -320.28312110

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.34493402 E(eV): -.32028312E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1343  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80734   -14.70048   -12.05376     0.23980    -0.37793     0.23484
  in kB     -27.49494   -29.27349   -24.00301     0.47753    -0.75257     0.46765
  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.   -27.495     -29.273     -24.003       0.477      -0.753       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)
 -----------------------------------------------------------------------------------
      2.15524      0.27572      6.57430         0.002366     -0.000339      0.002141
     -4.29372      2.27659      9.10699        -0.000512     -0.011017     -0.009601
      1.02503     -1.71429      4.82840        -0.024643      0.019031     -0.001177
      0.03272     -1.38174      5.16355        -0.005155      0.009688     -0.001994
      0.98230     -2.12857      3.81461        -0.006147      0.003822     -0.000017
      1.44435     -2.45208      5.52161        -0.010217      0.003572      0.000939
     -1.07920      5.12388      4.80785        -0.001623      0.000617      0.000555
     -4.19060     -3.36790      7.79760        -0.000134      0.000266      0.001222
     -3.33272     -0.84797      7.90020        -0.000187      0.000119      0.002422
     -1.68004      0.09101      9.79325         0.000686      0.002396      0.000614
     -1.71557      1.33443      2.43065         0.000279     -0.000082      0.001254
     -1.66123      1.08741      7.33812        -0.000118     -0.001351     -0.001414
     -1.03416      1.88682      4.89195         0.008470     -0.006683     -0.000133
     -0.79318      3.52734      6.95195         0.000535     -0.001372     -0.002127
     -0.74307     -1.38176      7.77091        -0.000208     -0.000386      0.002930
     -0.51469     -1.06170     11.93725         0.000592     -0.000680     -0.000782
     -4.58494      1.48029      9.87903         0.006472     -0.004537      0.000762
      0.78132     -3.49249      7.71648        -0.001058     -0.000749      0.000228
      0.87680      5.52689      6.60960         0.001194     -0.000942     -0.002263
      0.79870      1.11687      3.09796         0.002826      0.001460     -0.008902
      0.86327     -1.86520      9.84276         0.002524     -0.000898      0.000113
      0.91355      1.47202      6.65283         0.002053     -0.000059      0.008172
      1.55236     -4.91550      9.80870         0.001904      0.000231      0.000481
      1.91775     -1.09883      7.56852         0.000275     -0.002030     -0.001505
      1.93575     -0.53797      4.84791        -0.005837      0.004529     -0.000259
     -2.11529      1.01715     12.22596         0.000558     -0.000936      0.000986
     -5.83134     -1.32043      7.21986         0.000461     -0.000157      0.000162
     -1.68275      6.00228      7.15917         0.002055     -0.002325      0.002517
      3.41108      1.21897      3.51802         0.001770     -0.001207      0.002128
      3.73790      0.89234      6.56826         0.001998     -0.001947     -0.000755
      4.57407      3.38322      6.99636         0.000153     -0.000611      0.000046
     -4.59737     -1.82774      8.15025        -0.000562      0.000140      0.001960
     -1.84780     -0.26892      8.20763        -0.000077      0.000769      0.002271
     -1.84653     -0.32966     11.35929         0.001208     -0.000088     -0.000140
     -0.64665      5.02944      6.36327         0.001525     -0.001552     -0.000255
     -0.59733      1.97170      6.46806         0.004263     -0.003142      0.002290
     -0.55339      1.98098      3.34571         0.004736     -0.001548     -0.002450
      0.73330     -1.93927      8.23282         0.000546     -0.001030      0.000505
      0.76634     -1.94385     11.44928         0.001331     -0.001072     -0.000100
      0.92578     -4.99053      8.31788         0.002065     -0.000578      0.001218
      2.12998      0.27395      3.36095         0.001827      0.001519     -0.002238
      4.97498      1.88174      6.45366         0.001806     -0.000838      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28317916 eV

  ML energy  without entropy=     -320.28317916  ML energy(sigma->0) =     -320.28317916

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.34657643 E(eV): -.32028318E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1344  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80626   -14.69956   -12.05231     0.23921    -0.37757     0.23426
  in kB     -27.49279   -29.27165   -24.00010     0.47635    -0.75186     0.46649
  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.   -27.493     -29.272     -24.000       0.476      -0.752       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)
 -----------------------------------------------------------------------------------
      2.15526      0.27572      6.57432         0.002367     -0.000337      0.002142
     -4.29373      2.27636      9.10679        -0.000529     -0.011035     -0.009594
      1.02451     -1.71390      4.82837        -0.024645      0.019043     -0.001179
      0.03229     -1.38094      5.16338        -0.005154      0.009691     -0.001999
      0.98179     -2.12825      3.81461        -0.006144      0.003822     -0.000016
      1.44349     -2.45178      5.52169        -0.010219      0.003579      0.000941
     -1.07922      5.12389      4.80785        -0.001623      0.000624      0.000556
     -4.19060     -3.36790      7.79761        -0.000137      0.000266      0.001226
     -3.33272     -0.84797      7.90024        -0.000186      0.000116      0.002419
     -1.68003      0.09105      9.79326         0.000683      0.002398      0.000614
     -1.71557      1.33443      2.43067         0.000280     -0.000083      0.001254
     -1.66123      1.08738      7.33810        -0.000117     -0.001351     -0.001415
     -1.03402      1.88672      4.89194         0.008477     -0.006691     -0.000134
     -0.79317      3.52732      6.95192         0.000535     -0.001373     -0.002132
     -0.74308     -1.38177      7.77096        -0.000206     -0.000384      0.002932
     -0.51468     -1.06171     11.93724         0.000592     -0.000680     -0.000784
     -4.58483      1.48022      9.87905         0.006459     -0.004564      0.000766
      0.78131     -3.49250      7.71649        -0.001056     -0.000748      0.000229
      0.87682      5.52687      6.60957         0.001193     -0.000939     -0.002262
      0.79874      1.11689      3.09782         0.002829      0.001463     -0.008911
      0.86331     -1.86521      9.84277         0.002527     -0.000896      0.000113
      0.91358      1.47202      6.65296         0.002055     -0.000058      0.008179
      1.55239     -4.91550      9.80871         0.001906      0.000230      0.000481
      1.91776     -1.09886      7.56849         0.000276     -0.002029     -0.001505
      1.93566     -0.53790      4.84791        -0.005847      0.004535     -0.000260
     -2.11528      1.01713     12.22598         0.000561     -0.000934      0.000986
     -5.83133     -1.32043      7.21986         0.000461     -0.000155      0.000163
     -1.68272      6.00224      7.15920         0.002054     -0.002330      0.002522
      3.41111      1.21895      3.51805         0.001772     -0.001208      0.002125
      3.73793      0.89231      6.56825         0.001998     -0.001946     -0.000756
      4.57407      3.38321      6.99636         0.000154     -0.000610      0.000045
     -4.59738     -1.82774      8.15027        -0.000563      0.000141      0.001961
     -1.84780     -0.26891      8.20765        -0.000077      0.000769      0.002270
     -1.84652     -0.32966     11.35929         0.001208     -0.000086     -0.000141
     -0.64663      5.02943      6.36327         0.001525     -0.001550     -0.000255
     -0.59729      1.97167      6.46808         0.004266     -0.003144      0.002290
     -0.55335      1.98097      3.34569         0.004739     -0.001551     -0.002452
      0.73330     -1.93928      8.23282         0.000549     -0.001028      0.000506
      0.76635     -1.94386     11.44928         0.001332     -0.001071     -0.000100
      0.92580     -4.99054      8.31789         0.002068     -0.000578      0.001218
      2.13000      0.27396      3.36093         0.001828      0.001521     -0.002241
      4.97500      1.88173      6.45366         0.001808     -0.000838      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28323725 eV

  ML energy  without entropy=     -320.28323725  ML energy(sigma->0) =     -320.28323725

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.34821889 E(eV): -.32028324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1345  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80518   -14.69863   -12.05084     0.23862    -0.37721     0.23368
  in kB     -27.49064   -29.26981   -23.99719     0.47518    -0.75114     0.46533
  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.   -27.490     -29.270     -23.997       0.475      -0.751       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)
 -----------------------------------------------------------------------------------
      2.15528      0.27572      6.57434         0.002368     -0.000334      0.002143
     -4.29374      2.27614      9.10659        -0.000546     -0.011053     -0.009586
      1.02400     -1.71350      4.82835        -0.024646      0.019054     -0.001180
      0.03186     -1.38013      5.16322        -0.005154      0.009693     -0.002004
      0.98127     -2.12793      3.81461        -0.006141      0.003822     -0.000015
      1.44264     -2.45149      5.52177        -0.010221      0.003586      0.000944
     -1.07925      5.12390      4.80786        -0.001622      0.000630      0.000557
     -4.19061     -3.36789      7.79763        -0.000140      0.000266      0.001229
     -3.33272     -0.84797      7.90028        -0.000184      0.000114      0.002417
     -1.68002      0.09108      9.79327         0.000680      0.002400      0.000613
     -1.71556      1.33443      2.43069         0.000280     -0.000083      0.001254
     -1.66123      1.08736      7.33808        -0.000117     -0.001352     -0.001416
     -1.03389      1.88662      4.89194         0.008485     -0.006699     -0.000134
     -0.79317      3.52730      6.95189         0.000535     -0.001374     -0.002137
     -0.74308     -1.38177      7.77100        -0.000204     -0.000383      0.002933
     -0.51467     -1.06172     11.93722         0.000591     -0.000681     -0.000786
     -4.58473      1.48015      9.87906         0.006446     -0.004591      0.000770
      0.78129     -3.49251      7.71649        -0.001054     -0.000747      0.000231
      0.87684      5.52686      6.60953         0.001192     -0.000937     -0.002260
      0.79879      1.11692      3.09768         0.002832      0.001466     -0.008920
      0.86335     -1.86522      9.84277         0.002530     -0.000894      0.000113
      0.91361      1.47202      6.65309         0.002056     -0.000057      0.008185
      1.55242     -4.91549      9.80872         0.001907      0.000229      0.000481
      1.91776     -1.09889      7.56847         0.000278     -0.002029     -0.001506
      1.93557     -0.53783      4.84790        -0.005857      0.004542     -0.000260
     -2.11527      1.01712     12.22599         0.000564     -0.000933      0.000986
     -5.83132     -1.32044      7.21986         0.000461     -0.000154      0.000164
     -1.68269      6.00221      7.15924         0.002053     -0.002335      0.002527
      3.41114      1.21893      3.51809         0.001773     -0.001208      0.002122
      3.73797      0.89228      6.56824         0.001999     -0.001945     -0.000757
      4.57407      3.38320      6.99636         0.000155     -0.000610      0.000044
     -4.59738     -1.82774      8.15029        -0.000563      0.000143      0.001962
     -1.84780     -0.26891      8.20767        -0.000076      0.000770      0.002270
     -1.84650     -0.32966     11.35929         0.001207     -0.000083     -0.000142
     -0.64662      5.02941      6.36327         0.001524     -0.001548     -0.000254
     -0.59726      1.97164      6.46810         0.004270     -0.003146      0.002291
     -0.55331      1.98095      3.34567         0.004743     -0.001554     -0.002455
      0.73331     -1.93929      8.23283         0.000552     -0.001026      0.000507
      0.76636     -1.94387     11.44928         0.001333     -0.001069     -0.000100
      0.92582     -4.99054      8.31790         0.002071     -0.000577      0.001218
      2.13002      0.27398      3.36091         0.001828      0.001523     -0.002244
      4.97501      1.88173      6.45366         0.001810     -0.000837      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28329536 eV

  ML energy  without entropy=     -320.28329536  ML energy(sigma->0) =     -320.28329536

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.34986138 E(eV): -.32028330E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1346  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80409   -14.69770   -12.04938     0.23803    -0.37685     0.23310
  in kB     -27.48849   -29.26796   -23.99428     0.47400    -0.75043     0.46417
  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.   -27.488     -29.268     -23.994       0.474      -0.750       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)
 -----------------------------------------------------------------------------------
      2.15531      0.27571      6.57436         0.002369     -0.000332      0.002143
     -4.29375      2.27591      9.10639        -0.000563     -0.011071     -0.009579
      1.02348     -1.71311      4.82832        -0.024646      0.019065     -0.001182
      0.03143     -1.37932      5.16305        -0.005154      0.009696     -0.002008
      0.98076     -2.12761      3.81461        -0.006138      0.003822     -0.000014
      1.44179     -2.45119      5.52184        -0.010223      0.003592      0.000946
     -1.07928      5.12391      4.80787        -0.001621      0.000637      0.000557
     -4.19061     -3.36789      7.79765        -0.000143      0.000266      0.001232
     -3.33273     -0.84796      7.90032        -0.000182      0.000112      0.002414
     -1.68001      0.09112      9.79328         0.000677      0.002402      0.000613
     -1.71556      1.33443      2.43071         0.000281     -0.000084      0.001255
     -1.66124      1.08734      7.33806        -0.000117     -0.001352     -0.001417
     -1.03376      1.88651      4.89194         0.008492     -0.006707     -0.000135
     -0.79316      3.52728      6.95185         0.000535     -0.001374     -0.002142
     -0.74308     -1.38178      7.77105        -0.000202     -0.000382      0.002934
     -0.51466     -1.06173     11.93721         0.000591     -0.000681     -0.000788
     -4.58463      1.48008      9.87907         0.006434     -0.004618      0.000773
      0.78127     -3.49253      7.71649        -0.001051     -0.000747      0.000232
      0.87686      5.52684      6.60950         0.001191     -0.000934     -0.002258
      0.79883      1.11694      3.09754         0.002835      0.001470     -0.008929
      0.86339     -1.86524      9.84277         0.002533     -0.000892      0.000113
      0.91364      1.47201      6.65321         0.002057     -0.000056      0.008192
      1.55245     -4.91549      9.80872         0.001908      0.000228      0.000481
      1.91776     -1.09892      7.56845         0.000279     -0.002028     -0.001507
      1.93548     -0.53776      4.84790        -0.005866      0.004548     -0.000261
     -2.11526      1.01710     12.22601         0.000567     -0.000931      0.000986
     -5.83132     -1.32044      7.21987         0.000461     -0.000153      0.000165
     -1.68266      6.00217      7.15928         0.002052     -0.002339      0.002532
      3.41117      1.21891      3.51812         0.001775     -0.001209      0.002119
      3.73800      0.89225      6.56822         0.002000     -0.001945     -0.000757
      4.57407      3.38319      6.99636         0.000156     -0.000609      0.000043
     -4.59739     -1.82773      8.15030        -0.000563      0.000145      0.001963
     -1.84780     -0.26890      8.20769        -0.000076      0.000770      0.002269
     -1.84649     -0.32967     11.35929         0.001207     -0.000081     -0.000143
     -0.64661      5.02940      6.36326         0.001524     -0.001546     -0.000254
     -0.59722      1.97161      6.46812         0.004274     -0.003147      0.002292
     -0.55327      1.98094      3.34565         0.004746     -0.001557     -0.002457
      0.73331     -1.93930      8.23283         0.000556     -0.001024      0.000508
      0.76638     -1.94388     11.44928         0.001335     -0.001067     -0.000100
      0.92583     -4.99055      8.31791         0.002074     -0.000577      0.001218
      2.13003      0.27399      3.36089         0.001829      0.001526     -0.002247
      4.97503      1.88172      6.45366         0.001812     -0.000837      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28335350 eV

  ML energy  without entropy=     -320.28335350  ML energy(sigma->0) =     -320.28335350

      MLFF:  cpu time      0.0101: real time      0.0253
     LOOP+:  cpu time      0.0101: real time      0.0253

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.35150392 E(eV): -.32028335E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1347  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80301   -14.69677   -12.04792     0.23744    -0.37649     0.23251
  in kB     -27.48633   -29.26611   -23.99137     0.47283    -0.74971     0.46301
  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.   -27.486     -29.266     -23.991       0.473      -0.750       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)
 -----------------------------------------------------------------------------------
      2.15533      0.27571      6.57438         0.002369     -0.000330      0.002144
     -4.29376      2.27568      9.10619        -0.000580     -0.011088     -0.009571
      1.02297     -1.71271      4.82830        -0.024647      0.019076     -0.001183
      0.03100     -1.37851      5.16289        -0.005154      0.009698     -0.002013
      0.98025     -2.12729      3.81460        -0.006136      0.003822     -0.000014
      1.44094     -2.45089      5.52192        -0.010225      0.003598      0.000948
     -1.07930      5.12392      4.80788        -0.001620      0.000644      0.000558
     -4.19061     -3.36789      7.79767        -0.000146      0.000266      0.001235
     -3.33273     -0.84796      7.90035        -0.000181      0.000109      0.002411
     -1.68000      0.09116      9.79328         0.000673      0.002404      0.000613
     -1.71555      1.33443      2.43073         0.000281     -0.000085      0.001255
     -1.66124      1.08732      7.33803        -0.000116     -0.001352     -0.001419
     -1.03363      1.88641      4.89194         0.008499     -0.006716     -0.000135
     -0.79315      3.52726      6.95182         0.000536     -0.001375     -0.002147
     -0.74309     -1.38178      7.77109        -0.000200     -0.000380      0.002936
     -0.51465     -1.06174     11.93720         0.000590     -0.000681     -0.000790
     -4.58453      1.48001      9.87908         0.006421     -0.004645      0.000777
      0.78126     -3.49254      7.71650        -0.001049     -0.000746      0.000233
      0.87688      5.52683      6.60946         0.001190     -0.000931     -0.002256
      0.79887      1.11696      3.09740         0.002838      0.001473     -0.008938
      0.86343     -1.86525      9.84277         0.002536     -0.000889      0.000113
      0.91368      1.47201      6.65334         0.002058     -0.000055      0.008198
      1.55248     -4.91548      9.80873         0.001909      0.000227      0.000481
      1.91777     -1.09895      7.56842         0.000281     -0.002028     -0.001508
      1.93539     -0.53769      4.84790        -0.005876      0.004555     -0.000261
     -2.11525      1.01709     12.22603         0.000569     -0.000929      0.000985
     -5.83131     -1.32044      7.21987         0.000460     -0.000151      0.000167
     -1.68262      6.00214      7.15932         0.002050     -0.002344      0.002537
      3.41119      1.21890      3.51815         0.001777     -0.001209      0.002116
      3.73803      0.89222      6.56821         0.002000     -0.001944     -0.000758
      4.57408      3.38318      6.99636         0.000157     -0.000609      0.000043
     -4.59739     -1.82773      8.15032        -0.000564      0.000146      0.001965
     -1.84780     -0.26889      8.20771        -0.000075      0.000771      0.002268
     -1.84648     -0.32967     11.35929         0.001206     -0.000079     -0.000143
     -0.64659      5.02939      6.36326         0.001524     -0.001544     -0.000254
     -0.59718      1.97158      6.46814         0.004278     -0.003149      0.002293
     -0.55322      1.98093      3.34563         0.004750     -0.001560     -0.002459
      0.73332     -1.93931      8.23284         0.000559     -0.001022      0.000509
      0.76639     -1.94389     11.44928         0.001336     -0.001066     -0.000101
      0.92585     -4.99055      8.31792         0.002077     -0.000576      0.001218
      2.13005      0.27401      3.36087         0.001829      0.001529     -0.002250
      4.97505      1.88171      6.45366         0.001814     -0.000836      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28341167 eV

  ML energy  without entropy=     -320.28341167  ML energy(sigma->0) =     -320.28341167

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.35314649 E(eV): -.32028341E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1348  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80193   -14.69584   -12.04646     0.23685    -0.37613     0.23193
  in kB     -27.48418   -29.26425   -23.98846     0.47165    -0.74899     0.46185
  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.   -27.484     -29.264     -23.988       0.472      -0.749       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)
 -----------------------------------------------------------------------------------
      2.15535      0.27571      6.57440         0.002370     -0.000328      0.002144
     -4.29377      2.27545      9.10599        -0.000597     -0.011105     -0.009563
      1.02246     -1.71231      4.82827        -0.024647      0.019087     -0.001183
      0.03057     -1.37770      5.16272        -0.005154      0.009700     -0.002017
      0.97973     -2.12697      3.81460        -0.006133      0.003822     -0.000014
      1.44008     -2.45059      5.52200        -0.010227      0.003605      0.000951
     -1.07933      5.12393      4.80789        -0.001620      0.000651      0.000558
     -4.19061     -3.36788      7.79769        -0.000149      0.000266      0.001238
     -3.33273     -0.84796      7.90039        -0.000179      0.000107      0.002409
     -1.67999      0.09119      9.79329         0.000670      0.002406      0.000612
     -1.71555      1.33442      2.43075         0.000282     -0.000085      0.001256
     -1.66124      1.08730      7.33801        -0.000116     -0.001352     -0.001420
     -1.03350      1.88630      4.89194         0.008506     -0.006724     -0.000136
     -0.79314      3.52723      6.95179         0.000536     -0.001375     -0.002152
     -0.74309     -1.38179      7.77114        -0.000198     -0.000379      0.002937
     -0.51465     -1.06175     11.93719         0.000589     -0.000681     -0.000792
     -4.58443      1.47994      9.87909         0.006408     -0.004671      0.000780
      0.78124     -3.49255      7.71650        -0.001047     -0.000745      0.000235
      0.87690      5.52681      6.60943         0.001189     -0.000928     -0.002254
      0.79892      1.11699      3.09726         0.002841      0.001476     -0.008947
      0.86347     -1.86527      9.84277         0.002539     -0.000887      0.000114
      0.91371      1.47201      6.65347         0.002060     -0.000053      0.008205
      1.55251     -4.91548      9.80874         0.001911      0.000226      0.000481
      1.91777     -1.09899      7.56840         0.000282     -0.002028     -0.001509
      1.93530     -0.53762      4.84789        -0.005887      0.004562     -0.000262
     -2.11524      1.01707     12.22604         0.000572     -0.000927      0.000985
     -5.83130     -1.32044      7.21987         0.000460     -0.000150      0.000168
     -1.68259      6.00210      7.15936         0.002049     -0.002348      0.002541
      3.41122      1.21888      3.51819         0.001779     -0.001210      0.002114
      3.73806      0.89219      6.56820         0.002001     -0.001943     -0.000759
      4.57408      3.38318      6.99636         0.000158     -0.000608      0.000042
     -4.59740     -1.82773      8.15034        -0.000564      0.000148      0.001966
     -1.84780     -0.26889      8.20773        -0.000075      0.000772      0.002267
     -1.84647     -0.32967     11.35929         0.001206     -0.000076     -0.000144
     -0.64658      5.02937      6.36326         0.001524     -0.001543     -0.000254
     -0.59714      1.97156      6.46816         0.004282     -0.003150      0.002293
     -0.55318      1.98091      3.34561         0.004753     -0.001563     -0.002462
      0.73332     -1.93932      8.23284         0.000562     -0.001020      0.000509
      0.76640     -1.94390     11.44927         0.001337     -0.001064     -0.000101
      0.92587     -4.99056      8.31793         0.002080     -0.000576      0.001217
      2.13007      0.27402      3.36085         0.001830      0.001531     -0.002253
      4.97506      1.88170      6.45367         0.001816     -0.000836      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28346986 eV

  ML energy  without entropy=     -320.28346986  ML energy(sigma->0) =     -320.28346986

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.35478909 E(eV): -.32028347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1349  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.80085   -14.69491   -12.04500     0.23626    -0.37577     0.23135
  in kB     -27.48202   -29.26240   -23.98555     0.47046    -0.74828     0.46069
  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.   -27.482     -29.262     -23.986       0.470      -0.748       0.461
  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)
 -----------------------------------------------------------------------------------
      2.15537      0.27570      6.57442         0.002371     -0.000326      0.002145
     -4.29378      2.27522      9.10579        -0.000614     -0.011122     -0.009554
      1.02194     -1.71192      4.82825        -0.024648      0.019097     -0.001185
      0.03014     -1.37689      5.16256        -0.005153      0.009702     -0.002022
      0.97922     -2.12666      3.81460        -0.006130      0.003822     -0.000013
      1.43923     -2.45030      5.52208        -0.010229      0.003611      0.000953
     -1.07935      5.12394      4.80790        -0.001619      0.000657      0.000559
     -4.19061     -3.36788      7.79771        -0.000152      0.000266      0.001242
     -3.33273     -0.84796      7.90043        -0.000177      0.000105      0.002406
     -1.67997      0.09123      9.79330         0.000667      0.002408      0.000612
     -1.71555      1.33442      2.43077         0.000282     -0.000086      0.001257
     -1.66124      1.08728      7.33799        -0.000116     -0.001352     -0.001421
     -1.03336      1.88620      4.89193         0.008513     -0.006732     -0.000136
     -0.79313      3.52721      6.95175         0.000536     -0.001376     -0.002157
     -0.74309     -1.38180      7.77118        -0.000195     -0.000377      0.002938
     -0.51464     -1.06176     11.93718         0.000589     -0.000681     -0.000793
     -4.58432      1.47987      9.87910         0.006395     -0.004699      0.000783
      0.78122     -3.49256      7.71650        -0.001045     -0.000744      0.000236
      0.87692      5.52680      6.60939         0.001188     -0.000926     -0.002252
      0.79896      1.11701      3.09712         0.002844      0.001479     -0.008956
      0.86351     -1.86528      9.84277         0.002542     -0.000885      0.000114
      0.91374      1.47201      6.65360         0.002061     -0.000052      0.008212
      1.55254     -4.91548      9.80875         0.001912      0.000225      0.000481
      1.91778     -1.09902      7.56837         0.000284     -0.002027     -0.001510
      1.93521     -0.53755      4.84789        -0.005897      0.004568     -0.000262
     -2.11523      1.01706     12.22606         0.000575     -0.000925      0.000985
     -5.83129     -1.32045      7.21987         0.000460     -0.000149      0.000169
     -1.68256      6.00206      7.15940         0.002048     -0.002353      0.002546
      3.41125      1.21886      3.51822         0.001781     -0.001210      0.002111
      3.73809      0.89216      6.56819         0.002002     -0.001942     -0.000760
      4.57408      3.38317      6.99636         0.000159     -0.000608      0.000041
     -4.59740     -1.82773      8.15036        -0.000565      0.000150      0.001967
     -1.84780     -0.26888      8.20775        -0.000075      0.000772      0.002266
     -1.84646     -0.32967     11.35929         0.001206     -0.000074     -0.000145
     -0.64657      5.02936      6.36326         0.001524     -0.001541     -0.000253
     -0.59710      1.97153      6.46818         0.004286     -0.003152      0.002294
     -0.55314      1.98090      3.34558         0.004757     -0.001566     -0.002464
      0.73333     -1.93933      8.23285         0.000565     -0.001018      0.000510
      0.76641     -1.94391     11.44927         0.001338     -0.001063     -0.000101
      0.92589     -4.99057      8.31794         0.002083     -0.000576      0.001217
      2.13008      0.27403      3.36083         0.001830      0.001534     -0.002257
      4.97508      1.88170      6.45367         0.001818     -0.000835      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28352807 eV

  ML energy  without entropy=     -320.28352807  ML energy(sigma->0) =     -320.28352807

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.35643173 E(eV): -.32028353E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1350  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79976   -14.69398   -12.04353     0.23566    -0.37541     0.23076
  in kB     -27.47986   -29.26053   -23.98263     0.46928    -0.74757     0.45953
  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.   -27.480     -29.260     -23.983       0.469      -0.748       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)
 -----------------------------------------------------------------------------------
      2.15539      0.27570      6.57444         0.002371     -0.000324      0.002145
     -4.29379      2.27499      9.10559        -0.000631     -0.011138     -0.009546
      1.02143     -1.71152      4.82822        -0.024648      0.019108     -0.001186
      0.02971     -1.37609      5.16239        -0.005153      0.009704     -0.002026
      0.97871     -2.12634      3.81460        -0.006127      0.003822     -0.000012
      1.43838     -2.45000      5.52216        -0.010230      0.003617      0.000955
     -1.07938      5.12395      4.80791        -0.001618      0.000664      0.000559
     -4.19062     -3.36787      7.79773        -0.000156      0.000266      0.001245
     -3.33274     -0.84796      7.90047        -0.000176      0.000102      0.002403
     -1.67996      0.09127      9.79331         0.000664      0.002410      0.000611
     -1.71554      1.33442      2.43079         0.000282     -0.000087      0.001257
     -1.66124      1.08726      7.33797        -0.000115     -0.001352     -0.001422
     -1.03323      1.88609      4.89193         0.008520     -0.006740     -0.000137
     -0.79312      3.52719      6.95172         0.000536     -0.001376     -0.002161
     -0.74310     -1.38180      7.77123        -0.000193     -0.000376      0.002939
     -0.51463     -1.06177     11.93716         0.000588     -0.000682     -0.000795
     -4.58422      1.47980      9.87912         0.006382     -0.004726      0.000787
      0.78121     -3.49257      7.71651        -0.001043     -0.000743      0.000237
      0.87694      5.52678      6.60935         0.001187     -0.000923     -0.002250
      0.79901      1.11703      3.09698         0.002847      0.001482     -0.008965
      0.86355     -1.86530      9.84278         0.002545     -0.000883      0.000114
      0.91377      1.47201      6.65372         0.002062     -0.000051      0.008218
      1.55257     -4.91547      9.80875         0.001913      0.000224      0.000481
      1.91778     -1.09905      7.56835         0.000286     -0.002027     -0.001511
      1.93511     -0.53747      4.84788        -0.005907      0.004575     -0.000263
     -2.11523      1.01704     12.22607         0.000578     -0.000924      0.000985
     -5.83129     -1.32045      7.21988         0.000459     -0.000147      0.000170
     -1.68253      6.00203      7.15944         0.002047     -0.002357      0.002551
      3.41128      1.21884      3.51825         0.001783     -0.001211      0.002109
      3.73812      0.89213      6.56818         0.002002     -0.001942     -0.000761
      4.57408      3.38316      6.99636         0.000160     -0.000607      0.000040
     -4.59741     -1.82773      8.15037        -0.000565      0.000151      0.001969
     -1.84780     -0.26887      8.20777        -0.000074      0.000773      0.002266
     -1.84645     -0.32967     11.35929         0.001205     -0.000072     -0.000146
     -0.64655      5.02934      6.36326         0.001524     -0.001539     -0.000253
     -0.59707      1.97150      6.46820         0.004290     -0.003153      0.002295
     -0.55310      1.98088      3.34556         0.004760     -0.001569     -0.002466
      0.73333     -1.93934      8.23285         0.000569     -0.001016      0.000511
      0.76642     -1.94392     11.44927         0.001339     -0.001061     -0.000102
      0.92591     -4.99057      8.31795         0.002086     -0.000575      0.001217
      2.13010      0.27405      3.36081         0.001830      0.001536     -0.002260
      4.97509      1.88169      6.45367         0.001820     -0.000835      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28358631 eV

  ML energy  without entropy=     -320.28358631  ML energy(sigma->0) =     -320.28358631

      MLFF:  cpu time      0.0115: real time      0.0119
     LOOP+:  cpu time      0.0115: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.35807440 E(eV): -.32028359E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1351  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79868   -14.69304   -12.04207     0.23507    -0.37506     0.23018
  in kB     -27.47770   -29.25867   -23.97971     0.46810    -0.74686     0.45837
  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.   -27.478     -29.259     -23.980       0.468      -0.747       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)
 -----------------------------------------------------------------------------------
      2.15542      0.27570      6.57446         0.002372     -0.000321      0.002146
     -4.29380      2.27476      9.10539        -0.000648     -0.011155     -0.009537
      1.02092     -1.71112      4.82820        -0.024648      0.019118     -0.001187
      0.02928     -1.37528      5.16222        -0.005152      0.009705     -0.002031
      0.97819     -2.12602      3.81460        -0.006124      0.003822     -0.000012
      1.43753     -2.44970      5.52224        -0.010232      0.003623      0.000957
     -1.07940      5.12396      4.80792        -0.001617      0.000671      0.000560
     -4.19062     -3.36787      7.79775        -0.000159      0.000267      0.001248
     -3.33274     -0.84795      7.90050        -0.000174      0.000100      0.002400
     -1.67995      0.09131      9.79332         0.000661      0.002411      0.000611
     -1.71554      1.33442      2.43081         0.000282     -0.000087      0.001258
     -1.66124      1.08724      7.33795        -0.000115     -0.001352     -0.001423
     -1.03310      1.88599      4.89193         0.008528     -0.006747     -0.000137
     -0.79312      3.52717      6.95169         0.000536     -0.001377     -0.002166
     -0.74310     -1.38181      7.77128        -0.000191     -0.000375      0.002940
     -0.51462     -1.06178     11.93715         0.000587     -0.000682     -0.000797
     -4.58412      1.47973      9.87913         0.006369     -0.004753      0.000790
      0.78119     -3.49258      7.71651        -0.001041     -0.000742      0.000239
      0.87695      5.52677      6.60932         0.001186     -0.000920     -0.002248
      0.79905      1.11705      3.09684         0.002850      0.001486     -0.008974
      0.86359     -1.86531      9.84278         0.002548     -0.000881      0.000114
      0.91380      1.47201      6.65385         0.002064     -0.000050      0.008225
      1.55260     -4.91547      9.80876         0.001914      0.000223      0.000482
      1.91779     -1.09908      7.56833         0.000287     -0.002027     -0.001511
      1.93502     -0.53740      4.84788        -0.005918      0.004581     -0.000263
     -2.11522      1.01703     12.22609         0.000581     -0.000922      0.000984
     -5.83128     -1.32045      7.21988         0.000459     -0.000146      0.000171
     -1.68249      6.00199      7.15948         0.002046     -0.002362      0.002556
      3.41130      1.21882      3.51829         0.001785     -0.001212      0.002106
      3.73815      0.89210      6.56816         0.002003     -0.001941     -0.000762
      4.57409      3.38315      6.99636         0.000160     -0.000607      0.000038
     -4.59741     -1.82773      8.15039        -0.000565      0.000153      0.001970
     -1.84780     -0.26887      8.20779        -0.000074      0.000774      0.002265
     -1.84644     -0.32967     11.35928         0.001205     -0.000069     -0.000147
     -0.64654      5.02933      6.36325         0.001524     -0.001537     -0.000253
     -0.59703      1.97147      6.46822         0.004294     -0.003155      0.002296
     -0.55305      1.98087      3.34554         0.004764     -0.001571     -0.002468
      0.73334     -1.93935      8.23286         0.000572     -0.001014      0.000512
      0.76644     -1.94393     11.44927         0.001341     -0.001060     -0.000102
      0.92593     -4.99058      8.31796         0.002089     -0.000575      0.001218
      2.13011      0.27406      3.36079         0.001830      0.001539     -0.002263
      4.97511      1.88168      6.45367         0.001821     -0.000835      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28364458 eV

  ML energy  without entropy=     -320.28364458  ML energy(sigma->0) =     -320.28364458

      MLFF:  cpu time      0.0115: real time      0.0119
     LOOP+:  cpu time      0.0115: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.35971711 E(eV): -.32028364E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1352  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79759   -14.69209   -12.04060     0.23448    -0.37470     0.22960
  in kB     -27.47553   -29.25677   -23.97679     0.46693    -0.74614     0.45721
  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.   -27.475     -29.257     -23.977       0.467      -0.746       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)
 -----------------------------------------------------------------------------------
      2.15544      0.27570      6.57448         0.002372     -0.000319      0.002146
     -4.29381      2.27453      9.10519        -0.000665     -0.011171     -0.009528
      1.02040     -1.71073      4.82818        -0.024648      0.019128     -0.001189
      0.02885     -1.37447      5.16205        -0.005153      0.009705     -0.002036
      0.97768     -2.12570      3.81460        -0.006121      0.003822     -0.000011
      1.43667     -2.44940      5.52231        -0.010233      0.003629      0.000959
     -1.07943      5.12397      4.80792        -0.001616      0.000678      0.000560
     -4.19062     -3.36787      7.79777        -0.000162      0.000267      0.001251
     -3.33274     -0.84795      7.90054        -0.000172      0.000098      0.002397
     -1.67994      0.09134      9.79333         0.000658      0.002413      0.000610
     -1.71553      1.33442      2.43083         0.000282     -0.000088      0.001258
     -1.66125      1.08722      7.33792        -0.000114     -0.001352     -0.001424
     -1.03296      1.88588      4.89193         0.008535     -0.006755     -0.000137
     -0.79311      3.52715      6.95165         0.000536     -0.001377     -0.002171
     -0.74310     -1.38181      7.77132        -0.000189     -0.000373      0.002942
     -0.51461     -1.06179     11.93714         0.000586     -0.000682     -0.000799
     -4.58402      1.47966      9.87914         0.006356     -0.004780      0.000793
      0.78118     -3.49260      7.71652        -0.001039     -0.000741      0.000240
      0.87697      5.52675      6.60928         0.001185     -0.000917     -0.002246
      0.79910      1.11708      3.09670         0.002853      0.001489     -0.008983
      0.86362     -1.86532      9.84278         0.002551     -0.000879      0.000114
      0.91384      1.47201      6.65398         0.002065     -0.000049      0.008232
      1.55263     -4.91547      9.80877         0.001916      0.000222      0.000482
      1.91779     -1.09911      7.56830         0.000289     -0.002027     -0.001512
      1.93493     -0.53733      4.84788        -0.005929      0.004588     -0.000263
     -2.11521      1.01701     12.22610         0.000584     -0.000920      0.000984
     -5.83127     -1.32045      7.21988         0.000459     -0.000145      0.000172
     -1.68246      6.00195      7.15952         0.002045     -0.002366      0.002561
      3.41133      1.21880      3.51832         0.001787     -0.001212      0.002104
      3.73818      0.89207      6.56815         0.002003     -0.001941     -0.000763
      4.57409      3.38314      6.99636         0.000161     -0.000606      0.000037
     -4.59742     -1.82773      8.15041        -0.000566      0.000155      0.001971
     -1.84780     -0.26886      8.20781        -0.000073      0.000774      0.002264
     -1.84643     -0.32967     11.35928         0.001204     -0.000067     -0.000147
     -0.64652      5.02932      6.36325         0.001524     -0.001535     -0.000252
     -0.59699      1.97144      6.46824         0.004298     -0.003156      0.002296
     -0.55301      1.98086      3.34552         0.004767     -0.001574     -0.002471
      0.73334     -1.93935      8.23286         0.000575     -0.001012      0.000512
      0.76645     -1.94394     11.44927         0.001343     -0.001056     -0.000102
      0.92594     -4.99058      8.31797         0.002092     -0.000575      0.001218
      2.13013      0.27407      3.36077         0.001830      0.001542     -0.002266
      4.97513      1.88167      6.45367         0.001823     -0.000834      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28370287 eV

  ML energy  without entropy=     -320.28370287  ML energy(sigma->0) =     -320.28370287

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.36135983 E(eV): -.32028370E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1353  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79650   -14.69115   -12.03913     0.23388    -0.37434     0.22902
  in kB     -27.47337   -29.25490   -23.97387     0.46574    -0.74544     0.45605
  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.   -27.473     -29.255     -23.974       0.466      -0.745       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)
 -----------------------------------------------------------------------------------
      2.15546      0.27569      6.57450         0.002373     -0.000317      0.002146
     -4.29383      2.27430      9.10499        -0.000683     -0.011186     -0.009519
      1.01989     -1.71033      4.82815        -0.024648      0.019138     -0.001190
      0.02842     -1.37366      5.16189        -0.005152      0.009706     -0.002040
      0.97717     -2.12538      3.81460        -0.006118      0.003822     -0.000010
      1.43582     -2.44910      5.52239        -0.010235      0.003635      0.000960
     -1.07945      5.12398      4.80793        -0.001615      0.000685      0.000561
     -4.19062     -3.36786      7.79779        -0.000165      0.000267      0.001254
     -3.33275     -0.84795      7.90058        -0.000171      0.000095      0.002395
     -1.67993      0.09138      9.79334         0.000655      0.002415      0.000610
     -1.71553      1.33442      2.43085         0.000282     -0.000088      0.001259
     -1.66125      1.08719      7.33790        -0.000114     -0.001352     -0.001426
     -1.03283      1.88578      4.89193         0.008542     -0.006763     -0.000138
     -0.79310      3.52713      6.95162         0.000536     -0.001378     -0.002176
     -0.74310     -1.38182      7.77137        -0.000186     -0.000372      0.002943
     -0.51460     -1.06180     11.93713         0.000586     -0.000682     -0.000801
     -4.58392      1.47959      9.87915         0.006343     -0.004807      0.000796
      0.78116     -3.49261      7.71652        -0.001037     -0.000741      0.000242
      0.87699      5.52674      6.60925         0.001184     -0.000915     -0.002244
      0.79914      1.11710      3.09656         0.002857      0.001493     -0.008992
      0.86366     -1.86534      9.84278         0.002554     -0.000877      0.000114
      0.91387      1.47201      6.65411         0.002066     -0.000047      0.008238
      1.55266     -4.91546      9.80878         0.001917      0.000221      0.000482
      1.91780     -1.09915      7.56828         0.000291     -0.002026     -0.001513
      1.93484     -0.53726      4.84787        -0.005940      0.004595     -0.000264
     -2.11520      1.01700     12.22612         0.000587     -0.000918      0.000984
     -5.83127     -1.32046      7.21988         0.000459     -0.000143      0.000173
     -1.68243      6.00192      7.15956         0.002044     -0.002371      0.002566
      3.41136      1.21878      3.51835         0.001788     -0.001213      0.002101
      3.73822      0.89204      6.56814         0.002003     -0.001940     -0.000764
      4.57409      3.38313      6.99636         0.000162     -0.000606      0.000036
     -4.59742     -1.82773      8.15043        -0.000566      0.000157      0.001972
     -1.84780     -0.26885      8.20783        -0.000072      0.000775      0.002263
     -1.84642     -0.32967     11.35928         0.001204     -0.000065     -0.000148
     -0.64651      5.02930      6.36325         0.001524     -0.001533     -0.000252
     -0.59695      1.97142      6.46826         0.004302     -0.003158      0.002297
     -0.55297      1.98084      3.34550         0.004770     -0.001577     -0.002473
      0.73335     -1.93936      8.23287         0.000578     -0.001010      0.000513
      0.76646     -1.94395     11.44927         0.001344     -0.001055     -0.000102
      0.92596     -4.99059      8.31798         0.002095     -0.000575      0.001218
      2.13015      0.27409      3.36075         0.001830      0.001545     -0.002269
      4.97514      1.88167      6.45367         0.001825     -0.000834      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28376118 eV

  ML energy  without entropy=     -320.28376118  ML energy(sigma->0) =     -320.28376118

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.36300259 E(eV): -.32028376E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1354  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79542   -14.69020   -12.03767     0.23328    -0.37399     0.22844
  in kB     -27.47121   -29.25302   -23.97095     0.46454    -0.74473     0.45489
  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.   -27.471     -29.253     -23.971       0.464      -0.745       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)
 -----------------------------------------------------------------------------------
      2.15548      0.27569      6.57452         0.002373     -0.000315      0.002147
     -4.29384      2.27407      9.10479        -0.000700     -0.011202     -0.009509
      1.01938     -1.70993      4.82813        -0.024648      0.019147     -0.001191
      0.02799     -1.37285      5.16172        -0.005151      0.009708     -0.002044
      0.97666     -2.12506      3.81459        -0.006115      0.003822     -0.000010
      1.43497     -2.44880      5.52247        -0.010236      0.003641      0.000962
     -1.07948      5.12399      4.80794        -0.001614      0.000692      0.000561
     -4.19063     -3.36786      7.79781        -0.000168      0.000267      0.001257
     -3.33275     -0.84795      7.90062        -0.000169      0.000093      0.002392
     -1.67992      0.09142      9.79335         0.000652      0.002417      0.000609
     -1.71552      1.33442      2.43087         0.000283     -0.000089      0.001259
     -1.66125      1.08717      7.33788        -0.000113     -0.001352     -0.001427
     -1.03270      1.88567      4.89192         0.008549     -0.006770     -0.000138
     -0.79309      3.52711      6.95159         0.000536     -0.001378     -0.002180
     -0.74311     -1.38183      7.77141        -0.000184     -0.000370      0.002943
     -0.51459     -1.06181     11.93711         0.000585     -0.000682     -0.000802
     -4.58382      1.47951      9.87916         0.006330     -0.004834      0.000798
      0.78114     -3.49262      7.71652        -0.001035     -0.000740      0.000243
      0.87701      5.52672      6.60921         0.001183     -0.000912     -0.002242
      0.79918      1.11712      3.09642         0.002860      0.001496     -0.009002
      0.86370     -1.86535      9.84278         0.002557     -0.000875      0.000114
      0.91390      1.47201      6.65424         0.002068     -0.000046      0.008245
      1.55269     -4.91546      9.80878         0.001919      0.000219      0.000482
      1.91780     -1.09918      7.56826         0.000292     -0.002026     -0.001514
      1.93475     -0.53719      4.84787        -0.005951      0.004601     -0.000264
     -2.11519      1.01698     12.22613         0.000590     -0.000917      0.000984
     -5.83126     -1.32046      7.21989         0.000458     -0.000142      0.000175
     -1.68240      6.00188      7.15960         0.002043     -0.002375      0.002571
      3.41139      1.21876      3.51839         0.001790     -0.001214      0.002099
      3.73825      0.89200      6.56813         0.002004     -0.001939     -0.000765
      4.57409      3.38312      6.99636         0.000163     -0.000605      0.000035
     -4.59743     -1.82772      8.15044        -0.000566      0.000159      0.001974
     -1.84781     -0.26884      8.20785        -0.000072      0.000776      0.002262
     -1.84641     -0.32967     11.35928         0.001204     -0.000063     -0.000149
     -0.64650      5.02929      6.36325         0.001524     -0.001530     -0.000252
     -0.59691      1.97139      6.46828         0.004306     -0.003159      0.002298
     -0.55293      1.98083      3.34547         0.004774     -0.001579     -0.002475
      0.73335     -1.93937      8.23287         0.000582     -0.001008      0.000514
      0.76647     -1.94396     11.44927         0.001345     -0.001053     -0.000103
      0.92598     -4.99059      8.31800         0.002098     -0.000575      0.001218
      2.13016      0.27410      3.36073         0.001830      0.001548     -0.002273
      4.97516      1.88166      6.45368         0.001827     -0.000834      0.000197
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28381951 eV

  ML energy  without entropy=     -320.28381951  ML energy(sigma->0) =     -320.28381951

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.36464537 E(eV): -.32028382E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1355  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79433   -14.68926   -12.03620     0.23268    -0.37363     0.22786
  in kB     -27.46905   -29.25114   -23.96803     0.46335    -0.74402     0.45374
  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.   -27.469     -29.251     -23.968       0.463      -0.744       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)
 -----------------------------------------------------------------------------------
      2.15550      0.27569      6.57454         0.002373     -0.000313      0.002147
     -4.29385      2.27384      9.10459        -0.000718     -0.011217     -0.009499
      1.01886     -1.70953      4.82810        -0.024647      0.019156     -0.001193
      0.02756     -1.37204      5.16155        -0.005150      0.009709     -0.002048
      0.97615     -2.12474      3.81459        -0.006111      0.003822     -0.000009
      1.43412     -2.44850      5.52255        -0.010237      0.003646      0.000964
     -1.07950      5.12400      4.80795        -0.001614      0.000699      0.000562
     -4.19063     -3.36785      7.79782        -0.000171      0.000267      0.001260
     -3.33275     -0.84795      7.90066        -0.000167      0.000091      0.002389
     -1.67991      0.09146      9.79336         0.000649      0.002418      0.000609
     -1.71552      1.33442      2.43089         0.000283     -0.000090      0.001260
     -1.66125      1.08715      7.33786        -0.000113     -0.001352     -0.001428
     -1.03257      1.88557      4.89192         0.008556     -0.006778     -0.000139
     -0.79308      3.52708      6.95155         0.000535     -0.001378     -0.002185
     -0.74311     -1.38183      7.77146        -0.000182     -0.000369      0.002944
     -0.51458     -1.06183     11.93710         0.000585     -0.000683     -0.000804
     -4.58372      1.47944      9.87918         0.006317     -0.004862      0.000801
      0.78113     -3.49263      7.71653        -0.001033     -0.000739      0.000245
      0.87703      5.52671      6.60918         0.001182     -0.000909     -0.002240
      0.79923      1.11715      3.09628         0.002863      0.001500     -0.009011
      0.86374     -1.86536      9.84278         0.002560     -0.000873      0.000114
      0.91393      1.47201      6.65437         0.002069     -0.000044      0.008252
      1.55272     -4.91546      9.80879         0.001920      0.000218      0.000482
      1.91780     -1.09921      7.56823         0.000294     -0.002026     -0.001516
      1.93466     -0.53712      4.84786        -0.005963      0.004608     -0.000264
     -2.11518      1.01697     12.22615         0.000593     -0.000915      0.000984
     -5.83125     -1.32046      7.21989         0.000458     -0.000141      0.000176
     -1.68237      6.00184      7.15964         0.002041     -0.002380      0.002576
      3.41142      1.21874      3.51842         0.001792     -0.001215      0.002097
      3.73828      0.89197      6.56812         0.002004     -0.001939     -0.000766
      4.57410      3.38311      6.99636         0.000164     -0.000604      0.000034
     -4.59743     -1.82772      8.15046        -0.000566      0.000160      0.001975
     -1.84781     -0.26884      8.20787        -0.000071      0.000776      0.002261
     -1.84640     -0.32967     11.35928         0.001203     -0.000060     -0.000150
     -0.64648      5.02927      6.36324         0.001524     -0.001528     -0.000252
     -0.59688      1.97136      6.46830         0.004310     -0.003160      0.002299
     -0.55289      1.98081      3.34545         0.004777     -0.001582     -0.002477
      0.73336     -1.93938      8.23287         0.000585     -0.001006      0.000514
      0.76648     -1.94397     11.44927         0.001346     -0.001052     -0.000103
      0.92600     -4.99060      8.31801         0.002101     -0.000574      0.001218
      2.13018      0.27411      3.36071         0.001830      0.001551     -0.002276
      4.97517      1.88165      6.45368         0.001829     -0.000833      0.000198
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28387787 eV

  ML energy  without entropy=     -320.28387787  ML energy(sigma->0) =     -320.28387787

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.36628817 E(eV): -.32028388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1356  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79325   -14.68831   -12.03473     0.23208    -0.37327     0.22727
  in kB     -27.46689   -29.24926   -23.96510     0.46215    -0.74331     0.45258
  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.   -27.467     -29.249     -23.965       0.462      -0.743       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)
 -----------------------------------------------------------------------------------
      2.15553      0.27568      6.57456         0.002373     -0.000311      0.002147
     -4.29386      2.27361      9.10439        -0.000735     -0.011232     -0.009489
      1.01835     -1.70914      4.82808        -0.024647      0.019165     -0.001194
      0.02713     -1.37124      5.16138        -0.005149      0.009710     -0.002052
      0.97564     -2.12442      3.81459        -0.006108      0.003822     -0.000009
      1.43326     -2.44820      5.52263        -0.010237      0.003652      0.000965
     -1.07953      5.12401      4.80796        -0.001613      0.000705      0.000562
     -4.19063     -3.36785      7.79784        -0.000174      0.000268      0.001263
     -3.33275     -0.84795      7.90069        -0.000165      0.000088      0.002386
     -1.67990      0.09150      9.79337         0.000646      0.002420      0.000608
     -1.71551      1.33441      2.43090         0.000283     -0.000090      0.001261
     -1.66125      1.08713      7.33783        -0.000112     -0.001352     -0.001429
     -1.03243      1.88546      4.89192         0.008564     -0.006785     -0.000139
     -0.79307      3.52706      6.95152         0.000535     -0.001379     -0.002190
     -0.74311     -1.38184      7.77151        -0.000180     -0.000367      0.002945
     -0.51457     -1.06184     11.93709         0.000584     -0.000683     -0.000806
     -4.58362      1.47937      9.87919         0.006304     -0.004889      0.000804
      0.78111     -3.49264      7.71653        -0.001031     -0.000738      0.000246
      0.87705      5.52669      6.60914         0.001181     -0.000906     -0.002238
      0.79927      1.11717      3.09614         0.002866      0.001503     -0.009020
      0.86378     -1.86538      9.84279         0.002563     -0.000871      0.000114
      0.91396      1.47201      6.65449         0.002070     -0.000043      0.008259
      1.55275     -4.91545      9.80880         0.001921      0.000217      0.000482
      1.91781     -1.09924      7.56821         0.000296     -0.002026     -0.001517
      1.93456     -0.53705      4.84786        -0.005975      0.004614     -0.000265
     -2.11517      1.01696     12.22616         0.000595     -0.000913      0.000983
     -5.83124     -1.32046      7.21989         0.000458     -0.000139      0.000177
     -1.68233      6.00181      7.15968         0.002040     -0.002384      0.002581
      3.41144      1.21873      3.51845         0.001794     -0.001216      0.002094
      3.73831      0.89194      6.56811         0.002005     -0.001938     -0.000767
      4.57410      3.38310      6.99636         0.000165     -0.000604      0.000033
     -4.59744     -1.82772      8.15048        -0.000567      0.000162      0.001976
     -1.84781     -0.26883      8.20789        -0.000070      0.000777      0.002259
     -1.84639     -0.32967     11.35928         0.001203     -0.000058     -0.000151
     -0.64647      5.02926      6.36324         0.001524     -0.001526     -0.000251
     -0.59684      1.97133      6.46832         0.004314     -0.003161      0.002300
     -0.55284      1.98080      3.34543         0.004780     -0.001584     -0.002479
      0.73336     -1.93939      8.23288         0.000588     -0.001004      0.000515
      0.76650     -1.94398     11.44927         0.001347     -0.001051     -0.000103
      0.92602     -4.99060      8.31802         0.002104     -0.000574      0.001218
      2.13020      0.27413      3.36069         0.001830      0.001553     -0.002279
      4.97519      1.88164      6.45368         0.001830     -0.000833      0.000198
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28393624 eV

  ML energy  without entropy=     -320.28393624  ML energy(sigma->0) =     -320.28393624

      MLFF:  cpu time      0.0104: real time      0.0129
     LOOP+:  cpu time      0.0104: real time      0.0129

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.36793099 E(eV): -.32028394E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1357  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79216   -14.68737   -12.03326     0.23148    -0.37292     0.22669
  in kB     -27.46473   -29.24737   -23.96218     0.46095    -0.74261     0.45142
  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.   -27.465     -29.247     -23.962       0.461      -0.743       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)
 -----------------------------------------------------------------------------------
      2.15555      0.27568      6.57458         0.002373     -0.000309      0.002148
     -4.29388      2.27337      9.10419        -0.000753     -0.011246     -0.009479
      1.01784     -1.70874      4.82805        -0.024645      0.019174     -0.001196
      0.02670     -1.37043      5.16121        -0.005149      0.009711     -0.002056
      0.97513     -2.12411      3.81459        -0.006105      0.003822     -0.000009
      1.43241     -2.44790      5.52271        -0.010238      0.003657      0.000967
     -1.07955      5.12402      4.80797        -0.001612      0.000712      0.000563
     -4.19063     -3.36784      7.79786        -0.000177      0.000268      0.001266
     -3.33276     -0.84794      7.90073        -0.000164      0.000086      0.002383
     -1.67989      0.09153      9.79338         0.000643      0.002422      0.000608
     -1.71551      1.33441      2.43092         0.000283     -0.000091      0.001262
     -1.66126      1.08711      7.33781        -0.000112     -0.001352     -0.001430
     -1.03230      1.88536      4.89192         0.008571     -0.006793     -0.000139
     -0.79306      3.52704      6.95149         0.000535     -0.001379     -0.002194
     -0.74312     -1.38184      7.77155        -0.000177     -0.000366      0.002946
     -0.51456     -1.06185     11.93708         0.000584     -0.000683     -0.000808
     -4.58352      1.47929      9.87920         0.006291     -0.004916      0.000806
      0.78109     -3.49265      7.71653        -0.001029     -0.000738      0.000248
      0.87707      5.52668      6.60911         0.001180     -0.000904     -0.002236
      0.79932      1.11719      3.09600         0.002869      0.001507     -0.009030
      0.86382     -1.86539      9.84279         0.002566     -0.000869      0.000114
      0.91400      1.47201      6.65462         0.002072     -0.000042      0.008266
      1.55278     -4.91545      9.80881         0.001923      0.000216      0.000483
      1.91781     -1.09927      7.56819         0.000297     -0.002026     -0.001518
      1.93447     -0.53698      4.84786        -0.005987      0.004621     -0.000265
     -2.11516      1.01694     12.22618         0.000598     -0.000911      0.000983
     -5.83124     -1.32046      7.21989         0.000458     -0.000138      0.000178
     -1.68230      6.00177      7.15972         0.002039     -0.002388      0.002586
      3.41147      1.21871      3.51849         0.001796     -0.001216      0.002092
      3.73834      0.89191      6.56809         0.002005     -0.001938     -0.000768
      4.57410      3.38309      6.99636         0.000165     -0.000603      0.000032
     -4.59744     -1.82772      8.15050        -0.000567      0.000164      0.001977
     -1.84781     -0.26882      8.20791        -0.000070      0.000777      0.002258
     -1.84638     -0.32967     11.35928         0.001202     -0.000056     -0.000152
     -0.64646      5.02925      6.36324         0.001524     -0.001524     -0.000251
     -0.59680      1.97130      6.46834         0.004318     -0.003162      0.002301
     -0.55280      1.98079      3.34541         0.004784     -0.001586     -0.002482
      0.73337     -1.93940      8.23288         0.000592     -0.001003      0.000515
      0.76651     -1.94399     11.44927         0.001348     -0.001049     -0.000104
      0.92604     -4.99061      8.31803         0.002107     -0.000574      0.001219
      2.13021      0.27414      3.36067         0.001830      0.001556     -0.002282
      4.97521      1.88164      6.45368         0.001832     -0.000833      0.000198
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28399464 eV

  ML energy  without entropy=     -320.28399464  ML energy(sigma->0) =     -320.28399464

      MLFF:  cpu time      0.0107: real time      0.0125
     LOOP+:  cpu time      0.0107: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.36957384 E(eV): -.32028399E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1358  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.79108   -14.68642   -12.03179     0.23087    -0.37257     0.22611
  in kB     -27.46257   -29.24548   -23.95925     0.45975    -0.74190     0.45026
  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.   -27.462     -29.245     -23.959       0.460      -0.742       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)
 -----------------------------------------------------------------------------------
      2.15557      0.27568      6.57460         0.002373     -0.000307      0.002148
     -4.29389      2.27314      9.10400        -0.000771     -0.011260     -0.009469
      1.01733     -1.70834      4.82803        -0.024644      0.019182     -0.001198
      0.02627     -1.36962      5.16104        -0.005148      0.009712     -0.002060
      0.97462     -2.12379      3.81459        -0.006102      0.003822     -0.000008
      1.43156     -2.44759      5.52279        -0.010238      0.003663      0.000968
     -1.07958      5.12403      4.80798        -0.001611      0.000719      0.000563
     -4.19064     -3.36784      7.79788        -0.000180      0.000268      0.001269
     -3.33276     -0.84794      7.90077        -0.000162      0.000084      0.002380
     -1.67988      0.09157      9.79339         0.000640      0.002423      0.000607
     -1.71551      1.33441      2.43094         0.000283     -0.000091      0.001262
     -1.66126      1.08709      7.33779        -0.000112     -0.001351     -0.001431
     -1.03217      1.88525      4.89191         0.008578     -0.006800     -0.000140
     -0.79306      3.52702      6.95145         0.000535     -0.001379     -0.002199
     -0.74312     -1.38185      7.77160        -0.000175     -0.000364      0.002947
     -0.51455     -1.06186     11.93706         0.000583     -0.000683     -0.000809
     -4.58342      1.47922      9.87921         0.006278     -0.004944      0.000809
      0.78108     -3.49267      7.71654        -0.001027     -0.000737      0.000249
      0.87708      5.52667      6.60907         0.001179     -0.000901     -0.002233
      0.79936      1.11722      3.09586         0.002872      0.001511     -0.009039
      0.86386     -1.86541      9.84279         0.002569     -0.000867      0.000114
      0.91403      1.47200      6.65475         0.002073     -0.000040      0.008273
      1.55281     -4.91545      9.80881         0.001924      0.000215      0.000483
      1.91782     -1.09930      7.56816         0.000299     -0.002026     -0.001519
      1.93438     -0.53690      4.84785        -0.005999      0.004628     -0.000265
     -2.11515      1.01693     12.22619         0.000601     -0.000910      0.000983
     -5.83123     -1.32047      7.21990         0.000457     -0.000136      0.000179
     -1.68227      6.00173      7.15976         0.002038     -0.002392      0.002591
      3.41150      1.21869      3.51852         0.001798     -0.001217      0.002090
      3.73837      0.89188      6.56808         0.002005     -0.001937     -0.000769
      4.57410      3.38308      6.99637         0.000166     -0.000602      0.000031
     -4.59745     -1.82772      8.15051        -0.000567      0.000166      0.001979
     -1.84781     -0.26882      8.20793        -0.000069      0.000778      0.002257
     -1.84636     -0.32967     11.35928         0.001202     -0.000053     -0.000153
     -0.64644      5.02923      6.36324         0.001523     -0.001522     -0.000251
     -0.59676      1.97128      6.46837         0.004322     -0.003163      0.002302
     -0.55276      1.98077      3.34539         0.004787     -0.001589     -0.002484
      0.73337     -1.93941      8.23289         0.000595     -0.001001      0.000516
      0.76652     -1.94400     11.44927         0.001349     -0.001048     -0.000104
      0.92606     -4.99061      8.31804         0.002110     -0.000574      0.001219
      2.13023      0.27415      3.36065         0.001830      0.001559     -0.002286
      4.97522      1.88163      6.45368         0.001834     -0.000833      0.000198
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28405306 eV

  ML energy  without entropy=     -320.28405306  ML energy(sigma->0) =     -320.28405306

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.37121671 E(eV): -.32028405E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1359  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78999   -14.68547   -12.03032     0.23027    -0.37221     0.22553
  in kB     -27.46040   -29.24359   -23.95633     0.45854    -0.74120     0.44910
  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.   -27.460     -29.243     -23.956       0.458      -0.741       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)
 -----------------------------------------------------------------------------------
      2.15559      0.27567      6.57462         0.002373     -0.000305      0.002148
     -4.29391      2.27291      9.10380        -0.000789     -0.011274     -0.009458
      1.01681     -1.70794      4.82800        -0.024643      0.019190     -0.001199
      0.02584     -1.36881      5.16087        -0.005147      0.009713     -0.002064
      0.97411     -2.12347      3.81459        -0.006099      0.003822     -0.000008
      1.43071     -2.44729      5.52287        -0.010239      0.003668      0.000970
     -1.07961      5.12404      4.80798        -0.001610      0.000726      0.000564
     -4.19064     -3.36784      7.79790        -0.000184      0.000268      0.001272
     -3.33276     -0.84794      7.90081        -0.000160      0.000081      0.002377
     -1.67987      0.09161      9.79340         0.000637      0.002425      0.000606
     -1.71550      1.33441      2.43096         0.000283     -0.000092      0.001263
     -1.66126      1.08707      7.33777        -0.000111     -0.001351     -0.001432
     -1.03203      1.88515      4.89191         0.008586     -0.006807     -0.000140
     -0.79305      3.52700      6.95142         0.000535     -0.001380     -0.002203
     -0.74312     -1.38186      7.77164        -0.000173     -0.000363      0.002947
     -0.51454     -1.06187     11.93705         0.000583     -0.000683     -0.000811
     -4.58332      1.47914      9.87923         0.006264     -0.004971      0.000811
      0.78106     -3.49268      7.71654        -0.001025     -0.000737      0.000251
      0.87710      5.52665      6.60904         0.001179     -0.000898     -0.002231
      0.79941      1.11724      3.09572         0.002875      0.001515     -0.009049
      0.86390     -1.86542      9.84279         0.002572     -0.000865      0.000114
      0.91406      1.47200      6.65488         0.002075     -0.000038      0.008279
      1.55284     -4.91544      9.80882         0.001926      0.000214      0.000483
      1.91782     -1.09934      7.56814         0.000301     -0.002026     -0.001520
      1.93429     -0.53683      4.84785        -0.006011      0.004634     -0.000266
     -2.11514      1.01691     12.22621         0.000604     -0.000908      0.000983
     -5.83122     -1.32047      7.21990         0.000457     -0.000135      0.000180
     -1.68224      6.00170      7.15980         0.002037     -0.002397      0.002595
      3.41153      1.21867      3.51855         0.001799     -0.001218      0.002088
      3.73840      0.89185      6.56807         0.002006     -0.001937     -0.000770
      4.57411      3.38307      6.99637         0.000167     -0.000602      0.000029
     -4.59745     -1.82772      8.15053        -0.000567      0.000168      0.001980
     -1.84781     -0.26881      8.20795        -0.000068      0.000778      0.002256
     -1.84635     -0.32967     11.35927         0.001202     -0.000051     -0.000153
     -0.64643      5.02922      6.36324         0.001523     -0.001520     -0.000250
     -0.59672      1.97125      6.46839         0.004326     -0.003164      0.002303
     -0.55272      1.98076      3.34536         0.004790     -0.001591     -0.002486
      0.73338     -1.93942      8.23289         0.000599     -0.000999      0.000516
      0.76653     -1.94401     11.44926         0.001350     -0.001047     -0.000105
      0.92607     -4.99062      8.31805         0.002113     -0.000574      0.001219
      2.13024      0.27417      3.36063         0.001829      0.001562     -0.002289
      4.97524      1.88162      6.45369         0.001835     -0.000833      0.000198
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28411150 eV

  ML energy  without entropy=     -320.28411150  ML energy(sigma->0) =     -320.28411150

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.37285959 E(eV): -.32028411E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1360  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78891   -14.68453   -12.02885     0.22965    -0.37186     0.22495
  in kB     -27.45825   -29.24172   -23.95340     0.45731    -0.74049     0.44795
  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.   -27.458     -29.242     -23.953       0.457      -0.740       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)
 -----------------------------------------------------------------------------------
      2.15561      0.27567      6.57464         0.002373     -0.000303      0.002148
     -4.29392      2.27268      9.10360        -0.000807     -0.011288     -0.009447
      1.01630     -1.70754      4.82798        -0.024641      0.019198     -0.001201
      0.02541     -1.36800      5.16070        -0.005144      0.009716     -0.002068
      0.97360     -2.12315      3.81459        -0.006096      0.003822     -0.000008
      1.42985     -2.44699      5.52295        -0.010239      0.003674      0.000971
     -1.07963      5.12405      4.80799        -0.001609      0.000733      0.000564
     -4.19064     -3.36783      7.79792        -0.000187      0.000269      0.001275
     -3.33276     -0.84794      7.90084        -0.000158      0.000079      0.002374
     -1.67986      0.09165      9.79341         0.000634      0.002426      0.000606
     -1.71550      1.33441      2.43098         0.000283     -0.000093      0.001264
     -1.66126      1.08705      7.33775        -0.000111     -0.001351     -0.001433
     -1.03190      1.88504      4.89191         0.008593     -0.006814     -0.000140
     -0.79304      3.52698      6.95138         0.000535     -0.001380     -0.002208
     -0.74313     -1.38186      7.77169        -0.000170     -0.000361      0.002948
     -0.51454     -1.06188     11.93704         0.000582     -0.000684     -0.000813
     -4.58322      1.47907      9.87924         0.006251     -0.004999      0.000813
      0.78105     -3.49269      7.71655        -0.001023     -0.000736      0.000252
      0.87712      5.52664      6.60900         0.001178     -0.000895     -0.002229
      0.79945      1.11726      3.09558         0.002878      0.001519     -0.009058
      0.86394     -1.86543      9.84279         0.002574     -0.000865      0.000114
      0.91409      1.47200      6.65501         0.002076     -0.000037      0.008286
      1.55287     -4.91544      9.80883         0.001927      0.000213      0.000483
      1.91783     -1.09937      7.56811         0.000302     -0.002026     -0.001521
      1.93419     -0.53676      4.84784        -0.006023      0.004641     -0.000266
     -2.11514      1.01690     12.22623         0.000607     -0.000906      0.000982
     -5.83122     -1.32047      7.21990         0.000457     -0.000134      0.000181
     -1.68221      6.00166      7.15984         0.002036     -0.002401      0.002600
      3.41156      1.21865      3.51858         0.001801     -0.001219      0.002086
      3.73843      0.89182      6.56806         0.002006     -0.001936     -0.000772
      4.57411      3.38306      6.99637         0.000168     -0.000602      0.000028
     -4.59746     -1.82772      8.15055        -0.000567      0.000170      0.001981
     -1.84781     -0.26880      8.20797        -0.000067      0.000779      0.002255
     -1.84634     -0.32968     11.35927         0.001201     -0.000049     -0.000154
     -0.64642      5.02921      6.36323         0.001523     -0.001517     -0.000250
     -0.59669      1.97122      6.46841         0.004330     -0.003165      0.002304
     -0.55267      1.98074      3.34534         0.004793     -0.001593     -0.002488
      0.73338     -1.93943      8.23290         0.000602     -0.000997      0.000517
      0.76654     -1.94402     11.44926         0.001352     -0.001045     -0.000105
      0.92609     -4.99062      8.31806         0.002116     -0.000574      0.001219
      2.13026      0.27418      3.36061         0.001829      0.001565     -0.002292
      4.97526      1.88162      6.45369         0.001837     -0.000833      0.000198
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28416996 eV

  ML energy  without entropy=     -320.28416996  ML energy(sigma->0) =     -320.28416996

      MLFF:  cpu time      0.0105: real time      0.0131
     LOOP+:  cpu time      0.0105: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.37450250 E(eV): -.32028417E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1361  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78782   -14.68357   -12.02738     0.22904    -0.37151     0.22437
  in kB     -27.45609   -29.23982   -23.95047     0.45610    -0.73979     0.44679
  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.   -27.456     -29.240     -23.950       0.456      -0.740       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)
 -----------------------------------------------------------------------------------
      2.15564      0.27567      6.57466         0.002373     -0.000301      0.002149
     -4.29393      2.27244      9.10340        -0.000825     -0.011301     -0.009435
      1.01579     -1.70715      4.82795        -0.024639      0.019206     -0.001203
      0.02499     -1.36719      5.16053        -0.005144      0.009716     -0.002072
      0.97309     -2.12283      3.81459        -0.006093      0.003822     -0.000007
      1.42900     -2.44669      5.52303        -0.010239      0.003679      0.000972
     -1.07966      5.12406      4.80800        -0.001608      0.000740      0.000565
     -4.19064     -3.36783      7.79794        -0.000190      0.000269      0.001278
     -3.33277     -0.84794      7.90088        -0.000156      0.000077      0.002371
     -1.67985      0.09168      9.79342         0.000631      0.002428      0.000605
     -1.71549      1.33441      2.43100         0.000283     -0.000093      0.001265
     -1.66126      1.08703      7.33772        -0.000110     -0.001351     -0.001434
     -1.03177      1.88494      4.89191         0.008600     -0.006821     -0.000141
     -0.79303      3.52696      6.95135         0.000535     -0.001380     -0.002213
     -0.74313     -1.38187      7.77174        -0.000168     -0.000360      0.002949
     -0.51453     -1.06189     11.93703         0.000582     -0.000684     -0.000815
     -4.58313      1.47899      9.87925         0.006238     -0.005026      0.000815
      0.78103     -3.49270      7.71655        -0.001021     -0.000736      0.000254
      0.87714      5.52662      6.60897         0.001177     -0.000893     -0.002227
      0.79950      1.11729      3.09544         0.002881      0.001523     -0.009068
      0.86398     -1.86545      9.84280         0.002577     -0.000863      0.000114
      0.91413      1.47200      6.65514         0.002077     -0.000035      0.008293
      1.55290     -4.91544      9.80884         0.001929      0.000211      0.000484
      1.91783     -1.09940      7.56809         0.000304     -0.002026     -0.001522
      1.93410     -0.53669      4.84784        -0.006035      0.004648     -0.000267
     -2.11513      1.01688     12.22624         0.000610     -0.000905      0.000982
     -5.83121     -1.32047      7.21990         0.000456     -0.000132      0.000182
     -1.68217      6.00162      7.15988         0.002035     -0.002405      0.002605
      3.41158      1.21863      3.51862         0.001803     -0.001220      0.002084
      3.73847      0.89179      6.56805         0.002006     -0.001936     -0.000773
      4.57411      3.38305      6.99637         0.000168     -0.000601      0.000027
     -4.59746     -1.82771      8.15057        -0.000568      0.000172      0.001982
     -1.84781     -0.26880      8.20799        -0.000066      0.000780      0.002253
     -1.84633     -0.32968     11.35927         0.001201     -0.000047     -0.000155
     -0.64640      5.02919      6.36323         0.001523     -0.001515     -0.000250
     -0.59665      1.97119      6.46843         0.004334     -0.003166      0.002305
     -0.55263      1.98073      3.34532         0.004797     -0.001595     -0.002490
      0.73339     -1.93944      8.23290         0.000605     -0.000996      0.000517
      0.76656     -1.94403     11.44926         0.001353     -0.001044     -0.000106
      0.92611     -4.99063      8.31807         0.002119     -0.000574      0.001220
      2.13028      0.27420      3.36058         0.001828      0.001568     -0.002295
      4.97527      1.88161      6.45369         0.001838     -0.000833      0.000199
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28422844 eV

  ML energy  without entropy=     -320.28422844  ML energy(sigma->0) =     -320.28422844

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.37614542 E(eV): -.32028423E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1362  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78674   -14.68262   -12.02591     0.22843    -0.37115     0.22379
  in kB     -27.45392   -29.23791   -23.94754     0.45489    -0.73909     0.44564
  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.   -27.454     -29.238     -23.948       0.455      -0.739       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)
 -----------------------------------------------------------------------------------
      2.15566      0.27567      6.57468         0.002373     -0.000299      0.002149
     -4.29395      2.27221      9.10321        -0.000843     -0.011314     -0.009424
      1.01528     -1.70675      4.82793        -0.024636      0.019214     -0.001205
      0.02456     -1.36639      5.16036        -0.005143      0.009716     -0.002076
      0.97258     -2.12252      3.81459        -0.006090      0.003822     -0.000007
      1.42815     -2.44638      5.52311        -0.010239      0.003684      0.000974
     -1.07968      5.12407      4.80801        -0.001607      0.000747      0.000565
     -4.19065     -3.36782      7.79796        -0.000193      0.000269      0.001281
     -3.33277     -0.84794      7.90092        -0.000154      0.000074      0.002368
     -1.67984      0.09172      9.79343         0.000628      0.002429      0.000605
     -1.71549      1.33441      2.43102         0.000282     -0.000094      0.001266
     -1.66126      1.08700      7.33770        -0.000110     -0.001351     -0.001435
     -1.03163      1.88483      4.89191         0.008608     -0.006828     -0.000141
     -0.79302      3.52693      6.95132         0.000534     -0.001380     -0.002217
     -0.74313     -1.38187      7.77178        -0.000166     -0.000358      0.002949
     -0.51452     -1.06190     11.93701         0.000581     -0.000684     -0.000816
     -4.58303      1.47891      9.87926         0.006224     -0.005054      0.000817
      0.78101     -3.49271      7.71655        -0.001019     -0.000735      0.000256
      0.87716      5.52661      6.60893         0.001176     -0.000890     -0.002225
      0.79954      1.11731      3.09530         0.002884      0.001527     -0.009077
      0.86402     -1.86546      9.84280         0.002580     -0.000861      0.000114
      0.91416      1.47200      6.65527         0.002079     -0.000034      0.008300
      1.55293     -4.91543      9.80884         0.001930      0.000210      0.000484
      1.91784     -1.09943      7.56807         0.000306     -0.002027     -0.001524
      1.93401     -0.53662      4.84784        -0.006048      0.004655     -0.000267
     -2.11512      1.01687     12.22626         0.000612     -0.000903      0.000982
     -5.83120     -1.32048      7.21991         0.000456     -0.000131      0.000183
     -1.68214      6.00158      7.15992         0.002034     -0.002409      0.002610
      3.41161      1.21861      3.51865         0.001805     -0.001221      0.002082
      3.73850      0.89176      6.56803         0.002006     -0.001935     -0.000774
      4.57411      3.38304      6.99637         0.000169     -0.000601      0.000026
     -4.59747     -1.82771      8.15058        -0.000568      0.000174      0.001983
     -1.84781     -0.26879      8.20801        -0.000066      0.000780      0.002252
     -1.84632     -0.32968     11.35927         0.001201     -0.000044     -0.000156
     -0.64639      5.02918      6.36323         0.001523     -0.001513     -0.000249
     -0.59661      1.97116      6.46845         0.004338     -0.003167      0.002306
     -0.55259      1.98072      3.34530         0.004800     -0.001597     -0.002492
      0.73339     -1.93944      8.23291         0.000609     -0.000994      0.000518
      0.76657     -1.94403     11.44926         0.001354     -0.001042     -0.000106
      0.92613     -4.99063      8.31808         0.002122     -0.000575      0.001220
      2.13029      0.27421      3.36056         0.001827      0.001571     -0.002298
      4.97529      1.88160      6.45369         0.001840     -0.000832      0.000199
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28428694 eV

  ML energy  without entropy=     -320.28428694  ML energy(sigma->0) =     -320.28428694

      MLFF:  cpu time      0.0112: real time      0.0220
     LOOP+:  cpu time      0.0112: real time      0.0220

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.37778835 E(eV): -.32028429E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1363  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78565   -14.68166   -12.02444     0.22782    -0.37080     0.22321
  in kB     -27.45175   -29.23600   -23.94461     0.45367    -0.73839     0.44448
  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.   -27.452     -29.236     -23.945       0.454      -0.738       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)
 -----------------------------------------------------------------------------------
      2.15568      0.27566      6.57470         0.002372     -0.000297      0.002149
     -4.29397      2.27198      9.10301        -0.000861     -0.011327     -0.009412
      1.01476     -1.70635      4.82790        -0.024634      0.019221     -0.001206
      0.02413     -1.36558      5.16019        -0.005143      0.009715     -0.002079
      0.97207     -2.12220      3.81459        -0.006087      0.003822     -0.000007
      1.42730     -2.44608      5.52319        -0.010239      0.003690      0.000975
     -1.07971      5.12408      4.80802        -0.001606      0.000754      0.000566
     -4.19065     -3.36782      7.79798        -0.000196      0.000270      0.001284
     -3.33277     -0.84794      7.90095        -0.000152      0.000072      0.002364
     -1.67983      0.09176      9.79344         0.000625      0.002431      0.000604
     -1.71548      1.33440      2.43104         0.000282     -0.000094      0.001267
     -1.66127      1.08698      7.33768        -0.000109     -0.001350     -0.001436
     -1.03150      1.88472      4.89190         0.008615     -0.006835     -0.000141
     -0.79301      3.52691      6.95128         0.000534     -0.001380     -0.002221
     -0.74313     -1.38188      7.77183        -0.000163     -0.000357      0.002950
     -0.51451     -1.06191     11.93700         0.000581     -0.000684     -0.000818
     -4.58293      1.47884      9.87928         0.006211     -0.005082      0.000819
      0.78100     -3.49272      7.71656        -0.001017     -0.000734      0.000257
      0.87718      5.52659      6.60890         0.001175     -0.000887     -0.002223
      0.79959      1.11733      3.09516         0.002887      0.001531     -0.009087
      0.86406     -1.86547      9.84280         0.002583     -0.000859      0.000114
      0.91419      1.47200      6.65539         0.002080     -0.000032      0.008307
      1.55296     -4.91543      9.80885         0.001932      0.000209      0.000484
      1.91784     -1.09946      7.56804         0.000308     -0.002027     -0.001525
      1.93391     -0.53654      4.84783        -0.006060      0.004662     -0.000268
     -2.11511      1.01686     12.22627         0.000615     -0.000901      0.000982
     -5.83119     -1.32048      7.21991         0.000456     -0.000130      0.000184
     -1.68211      6.00155      7.15996         0.002033     -0.002414      0.002615
      3.41164      1.21859      3.51868         0.001807     -0.001222      0.002080
      3.73853      0.89173      6.56802         0.002007     -0.001935     -0.000775
      4.57412      3.38303      6.99637         0.000170     -0.000600      0.000024
     -4.59747     -1.82771      8.15060        -0.000568      0.000177      0.001984
     -1.84781     -0.26878      8.20804        -0.000065      0.000781      0.002251
     -1.84631     -0.32968     11.35927         0.001200     -0.000042     -0.000157
     -0.64638      5.02917      6.36323         0.001523     -0.001511     -0.000249
     -0.59657      1.97113      6.46847         0.004342     -0.003167      0.002307
     -0.55255      1.98070      3.34528         0.004803     -0.001599     -0.002494
      0.73340     -1.93945      8.23291         0.000612     -0.000992      0.000518
      0.76658     -1.94404     11.44926         0.001355     -0.001040     -0.000106
      0.92615     -4.99064      8.31809         0.002125     -0.000575      0.001221
      2.13031      0.27422      3.36054         0.001827      0.001574     -0.002301
      4.97530      1.88159      6.45369         0.001841     -0.000832      0.000199
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28434545 eV

  ML energy  without entropy=     -320.28434545  ML energy(sigma->0) =     -320.28434545

      MLFF:  cpu time      0.0103: real time      0.0210
     LOOP+:  cpu time      0.0103: real time      0.0210

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.37943130 E(eV): -.32028435E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1364  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78456   -14.68070   -12.02297     0.22721    -0.37045     0.22263
  in kB     -27.44959   -29.23409   -23.94168     0.45245    -0.73769     0.44332
  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.   -27.449     -29.234     -23.942       0.452      -0.738       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)
 -----------------------------------------------------------------------------------
      2.15570      0.27566      6.57472         0.002372     -0.000295      0.002149
     -4.29398      2.27174      9.10281        -0.000879     -0.011339     -0.009400
      1.01425     -1.70595      4.82788        -0.024631      0.019229     -0.001208
      0.02370     -1.36477      5.16002        -0.005142      0.009714     -0.002083
      0.97157     -2.12188      3.81459        -0.006084      0.003822     -0.000006
      1.42645     -2.44577      5.52327        -0.010239      0.003695      0.000976
     -1.07973      5.12409      4.80803        -0.001605      0.000761      0.000566
     -4.19065     -3.36782      7.79800        -0.000200      0.000270      0.001287
     -3.33278     -0.84793      7.90099        -0.000150      0.000070      0.002361
     -1.67982      0.09180      9.79345         0.000622      0.002432      0.000603
     -1.71548      1.33440      2.43106         0.000282     -0.000095      0.001268
     -1.66127      1.08696      7.33766        -0.000109     -0.001350     -0.001437
     -1.03136      1.88462      4.89190         0.008622     -0.006842     -0.000141
     -0.79301      3.52689      6.95125         0.000534     -0.001381     -0.002226
     -0.74314     -1.38188      7.77187        -0.000161     -0.000355      0.002950
     -0.51450     -1.06192     11.93699         0.000580     -0.000684     -0.000820
     -4.58283      1.47876      9.87929         0.006197     -0.005109      0.000821
      0.78098     -3.49273      7.71656        -0.001015     -0.000734      0.000259
      0.87719      5.52658      6.60886         0.001174     -0.000884     -0.002221
      0.79963      1.11736      3.09502         0.002890      0.001535     -0.009097
      0.86410     -1.86549      9.84280         0.002585     -0.000857      0.000114
      0.91422      1.47200      6.65552         0.002082     -0.000030      0.008314
      1.55299     -4.91543      9.80886         0.001933      0.000208      0.000485
      1.91784     -1.09949      7.56802         0.000310     -0.002027     -0.001526
      1.93382     -0.53647      4.84783        -0.006072      0.004668     -0.000268
     -2.11510      1.01684     12.22629         0.000618     -0.000900      0.000981
     -5.83119     -1.32048      7.21991         0.000455     -0.000129      0.000185
     -1.68208      6.00151      7.16000         0.002032     -0.002418      0.002620
      3.41167      1.21857      3.51871         0.001808     -0.001223      0.002079
      3.73856      0.89170      6.56801         0.002007     -0.001934     -0.000777
      4.57412      3.38302      6.99637         0.000171     -0.000600      0.000023
     -4.59748     -1.82771      8.15062        -0.000568      0.000179      0.001985
     -1.84781     -0.26878      8.20806        -0.000064      0.000781      0.002249
     -1.84630     -0.32968     11.35927         0.001200     -0.000040     -0.000158
     -0.64636      5.02915      6.36322         0.001523     -0.001508     -0.000249
     -0.59653      1.97111      6.46849         0.004346     -0.003168      0.002309
     -0.55250      1.98069      3.34525         0.004806     -0.001601     -0.002497
      0.73340     -1.93946      8.23292         0.000616     -0.000991      0.000518
      0.76659     -1.94405     11.44926         0.001356     -0.001039     -0.000107
      0.92617     -4.99064      8.31810         0.002128     -0.000575      0.001221
      2.13033      0.27424      3.36052         0.001826      0.001577     -0.002303
      4.97532      1.88159      6.45369         0.001843     -0.000832      0.000199
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28440398 eV

  ML energy  without entropy=     -320.28440398  ML energy(sigma->0) =     -320.28440398

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.38107425 E(eV): -.32028440E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1365  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78347   -14.67974   -12.02150     0.22660    -0.37010     0.22205
  in kB     -27.44742   -29.23218   -23.93876     0.45123    -0.73699     0.44217
  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.   -27.447     -29.232     -23.939       0.451      -0.737       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)
 -----------------------------------------------------------------------------------
      2.15572      0.27566      6.57474         0.002372     -0.000293      0.002149
     -4.29400      2.27151      9.10261        -0.000898     -0.011351     -0.009387
      1.01374     -1.70555      4.82785        -0.024629      0.019236     -0.001210
      0.02327     -1.36396      5.15985        -0.005141      0.009713     -0.002087
      0.97106     -2.12156      3.81458        -0.006081      0.003822     -0.000006
      1.42560     -2.44547      5.52335        -0.010239      0.003700      0.000977
     -1.07976      5.12410      4.80804        -0.001604      0.000768      0.000567
     -4.19065     -3.36781      7.79802        -0.000203      0.000270      0.001290
     -3.33278     -0.84793      7.90103        -0.000148      0.000068      0.002358
     -1.67981      0.09183      9.79346         0.000620      0.002434      0.000603
     -1.71548      1.33440      2.43108         0.000282     -0.000095      0.001269
     -1.66127      1.08694      7.33763        -0.000108     -0.001350     -0.001438
     -1.03123      1.88451      4.89190         0.008630     -0.006849     -0.000142
     -0.79300      3.52687      6.95121         0.000534     -0.001381     -0.002230
     -0.74314     -1.38189      7.77192        -0.000158     -0.000354      0.002950
     -0.51449     -1.06193     11.93698         0.000580     -0.000684     -0.000822
     -4.58273      1.47868      9.87930         0.006184     -0.005137      0.000823
      0.78096     -3.49275      7.71656        -0.001014     -0.000734      0.000260
      0.87721      5.52657      6.60883         0.001173     -0.000882     -0.002218
      0.79968      1.11738      3.09488         0.002893      0.001539     -0.009107
      0.86414     -1.86550      9.84280         0.002588     -0.000855      0.000114
      0.91426      1.47200      6.65565         0.002083     -0.000028      0.008321
      1.55302     -4.91542      9.80887         0.001935      0.000206      0.000485
      1.91785     -1.09952      7.56800         0.000311     -0.002027     -0.001528
      1.93373     -0.53640      4.84782        -0.006084      0.004675     -0.000269
     -2.11509      1.01683     12.22630         0.000621     -0.000898      0.000981
     -5.83118     -1.32048      7.21992         0.000455     -0.000127      0.000186
     -1.68205      6.00147      7.16004         0.002031     -0.002422      0.002625
      3.41170      1.21855      3.51875         0.001810     -0.001224      0.002077
      3.73859      0.89167      6.56800         0.002007     -0.001934     -0.000778
      4.57412      3.38301      6.99637         0.000171     -0.000600      0.000022
     -4.59748     -1.82771      8.15064        -0.000568      0.000181      0.001986
     -1.84781     -0.26877      8.20808        -0.000063      0.000782      0.002248
     -1.84629     -0.32968     11.35927         0.001200     -0.000038     -0.000159
     -0.64635      5.02914      6.36322         0.001523     -0.001506     -0.000248
     -0.59649      1.97108      6.46851         0.004350     -0.003169      0.002310
     -0.55246      1.98067      3.34523         0.004809     -0.001603     -0.002499
      0.73341     -1.93947      8.23292         0.000619     -0.000990      0.000519
      0.76660     -1.94406     11.44926         0.001358     -0.001037     -0.000107
      0.92619     -4.99065      8.31811         0.002131     -0.000575      0.001222
      2.13034      0.27425      3.36050         0.001825      0.001580     -0.002306
      4.97534      1.88158      6.45370         0.001844     -0.000832      0.000199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28446253 eV

  ML energy  without entropy=     -320.28446253  ML energy(sigma->0) =     -320.28446253

      MLFF:  cpu time      0.0108: real time      0.0123
     LOOP+:  cpu time      0.0108: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.38271722 E(eV): -.32028446E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1366  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78238   -14.67877   -12.02003     0.22598    -0.36975     0.22147
  in kB     -27.44525   -29.23026   -23.93583     0.45001    -0.73630     0.44101
  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.   -27.445     -29.230     -23.936       0.450      -0.736       0.441
  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)
 -----------------------------------------------------------------------------------
      2.15574      0.27565      6.57476         0.002371     -0.000291      0.002149
     -4.29401      2.27127      9.10242        -0.000916     -0.011363     -0.009375
      1.01323     -1.70515      4.82783        -0.024626      0.019243     -0.001212
      0.02284     -1.36315      5.15968        -0.005140      0.009712     -0.002090
      0.97055     -2.12124      3.81458        -0.006077      0.003822     -0.000006
      1.42474     -2.44516      5.52343        -0.010238      0.003705      0.000978
     -1.07978      5.12412      4.80805        -0.001603      0.000775      0.000567
     -4.19066     -3.36781      7.79804        -0.000206      0.000271      0.001293
     -3.33278     -0.84793      7.90107        -0.000146      0.000065      0.002355
     -1.67980      0.09187      9.79347         0.000617      0.002435      0.000602
     -1.71547      1.33440      2.43110         0.000282     -0.000096      0.001270
     -1.66127      1.08692      7.33761        -0.000108     -0.001349     -0.001439
     -1.03110      1.88440      4.89190         0.008637     -0.006856     -0.000142
     -0.79299      3.52685      6.95118         0.000533     -0.001381     -0.002235
     -0.74314     -1.38190      7.77197        -0.000156     -0.000352      0.002951
     -0.51448     -1.06194     11.93696         0.000579     -0.000684     -0.000823
     -4.58264      1.47861      9.87931         0.006170     -0.005165      0.000825
      0.78095     -3.49276      7.71657        -0.001012     -0.000733      0.000262
      0.87723      5.52655      6.60879         0.001172     -0.000879     -0.002216
      0.79972      1.11740      3.09474         0.002896      0.001543     -0.009116
      0.86418     -1.86551      9.84280         0.002591     -0.000853      0.000114
      0.91429      1.47200      6.65578         0.002085     -0.000026      0.008328
      1.55305     -4.91542      9.80887         0.001936      0.000205      0.000485
      1.91785     -1.09956      7.56797         0.000313     -0.002027     -0.001529
      1.93363     -0.53633      4.84782        -0.006097      0.004682     -0.000270
     -2.11508      1.01681     12.22632         0.000624     -0.000896      0.000981
     -5.83117     -1.32048      7.21992         0.000454     -0.000126      0.000187
     -1.68202      6.00144      7.16008         0.002029     -0.002426      0.002630
      3.41172      1.21854      3.51878         0.001812     -0.001225      0.002075
      3.73862      0.89164      6.56799         0.002007     -0.001933     -0.000780
      4.57412      3.38300      6.99637         0.000172     -0.000599      0.000021
     -4.59749     -1.82771      8.15065        -0.000568      0.000183      0.001987
     -1.84781     -0.26876      8.20810        -0.000062      0.000782      0.002246
     -1.84628     -0.32968     11.35927         0.001200     -0.000035     -0.000160
     -0.64633      5.02913      6.36322         0.001523     -0.001503     -0.000248
     -0.59645      1.97105      6.46853         0.004355     -0.003169      0.002311
     -0.55242      1.98066      3.34521         0.004812     -0.001605     -0.002501
      0.73341     -1.93948      8.23292         0.000623     -0.000988      0.000519
      0.76662     -1.94407     11.44926         0.001359     -0.001036     -0.000108
      0.92621     -4.99065      8.31813         0.002134     -0.000576      0.001222
      2.13036      0.27427      3.36048         0.001824      0.001583     -0.002309
      4.97535      1.88157      6.45370         0.001846     -0.000833      0.000200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28452109 eV

  ML energy  without entropy=     -320.28452109  ML energy(sigma->0) =     -320.28452109

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.38436019 E(eV): -.32028452E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1367  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78130   -14.67781   -12.01856     0.22537    -0.36940     0.22089
  in kB     -27.44309   -29.22834   -23.93290     0.44878    -0.73560     0.43986
  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.   -27.443     -29.228     -23.933       0.449      -0.736       0.440
  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)
 -----------------------------------------------------------------------------------
      2.15577      0.27565      6.57478         0.002371     -0.000289      0.002150
     -4.29403      2.27104      9.10222        -0.000935     -0.011374     -0.009362
      1.01271     -1.70475      4.82780        -0.024624      0.019250     -0.001213
      0.02242     -1.36235      5.15950        -0.005139      0.009711     -0.002094
      0.97004     -2.12093      3.81458        -0.006074      0.003822     -0.000006
      1.42389     -2.44486      5.52351        -0.010237      0.003710      0.000979
     -1.07981      5.12413      4.80806        -0.001601      0.000782      0.000568
     -4.19066     -3.36780      7.79806        -0.000209      0.000271      0.001296
     -3.33278     -0.84793      7.90110        -0.000145      0.000063      0.002352
     -1.67979      0.09191      9.79348         0.000614      0.002436      0.000601
     -1.71547      1.33440      2.43112         0.000281     -0.000097      0.001272
     -1.66127      1.08690      7.33759        -0.000107     -0.001349     -0.001440
     -1.03096      1.88430      4.89190         0.008644     -0.006862     -0.000142
     -0.79298      3.52683      6.95114         0.000533     -0.001381     -0.002239
     -0.74314     -1.38190      7.77201        -0.000153     -0.000351      0.002951
     -0.51447     -1.06195     11.93695         0.000579     -0.000685     -0.000825
     -4.58254      1.47853      9.87933         0.006157     -0.005192      0.000826
      0.78093     -3.49277      7.71657        -0.001010     -0.000733      0.000263
      0.87725      5.52654      6.60876         0.001171     -0.000876     -0.002214
      0.79977      1.11743      3.09460         0.002899      0.001547     -0.009126
      0.86422     -1.86553      9.84281         0.002594     -0.000851      0.000114
      0.91432      1.47200      6.65591         0.002086     -0.000025      0.008335
      1.55308     -4.91542      9.80888         0.001938      0.000204      0.000485
      1.91786     -1.09959      7.56795         0.000315     -0.002028     -0.001531
      1.93354     -0.53626      4.84781        -0.006110      0.004689     -0.000270
     -2.11507      1.01680     12.22633         0.000627     -0.000895      0.000981
     -5.83117     -1.32049      7.21992         0.000454     -0.000125      0.000188
     -1.68198      6.00140      7.16012         0.002028     -0.002430      0.002635
      3.41175      1.21852      3.51881         0.001814     -0.001227      0.002073
      3.73865      0.89161      6.56797         0.002007     -0.001933     -0.000781
      4.57413      3.38300      6.99637         0.000172     -0.000599      0.000019
     -4.59749     -1.82771      8.15067        -0.000569      0.000186      0.001988
     -1.84781     -0.26876      8.20812        -0.000061      0.000783      0.002245
     -1.84627     -0.32968     11.35926         0.001199     -0.000033     -0.000161
     -0.64632      5.02911      6.36322         0.001523     -0.001501     -0.000248
     -0.59642      1.97102      6.46855         0.004359     -0.003170      0.002312
     -0.55238      1.98065      3.34519         0.004815     -0.001607     -0.002503
      0.73342     -1.93949      8.23293         0.000626     -0.000987      0.000519
      0.76663     -1.94408     11.44926         0.001360     -0.001034     -0.000108
      0.92622     -4.99066      8.31814         0.002136     -0.000576      0.001223
      2.13037      0.27428      3.36046         0.001823      0.001586     -0.002312
      4.97537      1.88156      6.45370         0.001847     -0.000833      0.000200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28457967 eV

  ML energy  without entropy=     -320.28457967  ML energy(sigma->0) =     -320.28457967

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.38600316 E(eV): -.32028458E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1368  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.78021   -14.67684   -12.01709     0.22475    -0.36905     0.22031
  in kB     -27.44092   -29.22641   -23.92997     0.44755    -0.73490     0.43871
  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.   -27.441     -29.226     -23.930       0.447      -0.735       0.439
  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)
 -----------------------------------------------------------------------------------
      2.15579      0.27565      6.57480         0.002370     -0.000287      0.002150
     -4.29405      2.27080      9.10203        -0.000953     -0.011385     -0.009349
      1.01220     -1.70436      4.82778        -0.024620      0.019256     -0.001215
      0.02199     -1.36154      5.15933        -0.005138      0.009709     -0.002097
      0.96954     -2.12061      3.81458        -0.006071      0.003822     -0.000005
      1.42304     -2.44455      5.52359        -0.010236      0.003715      0.000980
     -1.07983      5.12414      4.80806        -0.001600      0.000789      0.000568
     -4.19066     -3.36780      7.79808        -0.000213      0.000272      0.001299
     -3.33279     -0.84793      7.90114        -0.000143      0.000061      0.002348
     -1.67978      0.09195      9.79348         0.000611      0.002438      0.000601
     -1.71546      1.33440      2.43114         0.000281     -0.000097      0.001273
     -1.66127      1.08688      7.33757        -0.000107     -0.001349     -0.001441
     -1.03083      1.88419      4.89189         0.008652     -0.006869     -0.000142
     -0.79297      3.52680      6.95111         0.000533     -0.001381     -0.002243
     -0.74315     -1.38191      7.77206        -0.000151     -0.000349      0.002951
     -0.51446     -1.06196     11.93694         0.000578     -0.000685     -0.000827
     -4.58244      1.47845      9.87934         0.006143     -0.005220      0.000828
      0.78092     -3.49278      7.71658        -0.001008     -0.000732      0.000265
      0.87727      5.52652      6.60872         0.001170     -0.000874     -0.002212
      0.79981      1.11745      3.09445         0.002902      0.001552     -0.009136
      0.86426     -1.86554      9.84281         0.002597     -0.000849      0.000113
      0.91435      1.47200      6.65604         0.002088     -0.000023      0.008342
      1.55311     -4.91541      9.80889         0.001940      0.000202      0.000486
      1.91786     -1.09962      7.56793         0.000317     -0.002028     -0.001532
      1.93344     -0.53618      4.84781        -0.006123      0.004696     -0.000271
     -2.11506      1.01678     12.22635         0.000629     -0.000893      0.000980
     -5.83116     -1.32049      7.21992         0.000454     -0.000123      0.000189
     -1.68195      6.00136      7.16016         0.002027     -0.002434      0.002640
      3.41178      1.21850      3.51884         0.001815     -0.001228      0.002072
      3.73869      0.89158      6.56796         0.002007     -0.001932     -0.000783
      4.57413      3.38299      6.99637         0.000173     -0.000598      0.000018
     -4.59750     -1.82770      8.15069        -0.000569      0.000188      0.001989
     -1.84781     -0.26875      8.20814        -0.000060      0.000783      0.002243
     -1.84626     -0.32968     11.35926         0.001199     -0.000031     -0.000162
     -0.64631      5.02910      6.36322         0.001523     -0.001498     -0.000247
     -0.59638      1.97099      6.46857         0.004363     -0.003170      0.002314
     -0.55233      1.98063      3.34517         0.004818     -0.001609     -0.002505
      0.73343     -1.93950      8.23293         0.000630     -0.000985      0.000519
      0.76664     -1.94409     11.44926         0.001361     -0.001033     -0.000109
      0.92624     -4.99066      8.31815         0.002139     -0.000576      0.001224
      2.13039      0.27429      3.36044         0.001822      0.001589     -0.002315
      4.97539      1.88156      6.45370         0.001848     -0.000833      0.000200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28463827 eV

  ML energy  without entropy=     -320.28463827  ML energy(sigma->0) =     -320.28463827

      MLFF:  cpu time      0.0099: real time      0.0194
     LOOP+:  cpu time      0.0099: real time      0.0194

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.38764613 E(eV): -.32028464E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1369  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77912   -14.67587   -12.01561     0.22413    -0.36870     0.21973
  in kB     -27.43876   -29.22448   -23.92704     0.44631    -0.73421     0.43755
  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.   -27.439     -29.224     -23.927       0.446      -0.734       0.438
  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)
 -----------------------------------------------------------------------------------
      2.15581      0.27565      6.57482         0.002369     -0.000285      0.002150
     -4.29407      2.27057      9.10183        -0.000972     -0.011396     -0.009335
      1.01169     -1.70396      4.82775        -0.024617      0.019262     -0.001217
      0.02156     -1.36073      5.15916        -0.005137      0.009708     -0.002101
      0.96903     -2.12029      3.81458        -0.006068      0.003821     -0.000005
      1.42219     -2.44424      5.52368        -0.010235      0.003720      0.000980
     -1.07986      5.12415      4.80807        -0.001599      0.000796      0.000569
     -4.19067     -3.36779      7.79810        -0.000216      0.000272      0.001302
     -3.33279     -0.84793      7.90118        -0.000141      0.000058      0.002345
     -1.67977      0.09199      9.79349         0.000609      0.002439      0.000600
     -1.71546      1.33440      2.43116         0.000281     -0.000098      0.001274
     -1.66128      1.08686      7.33754        -0.000106     -0.001348     -0.001442
     -1.03069      1.88409      4.89189         0.008659     -0.006875     -0.000143
     -0.79296      3.52678      6.95107         0.000532     -0.001381     -0.002247
     -0.74315     -1.38191      7.77210        -0.000148     -0.000347      0.002951
     -0.51445     -1.06197     11.93693         0.000578     -0.000685     -0.000829
     -4.58234      1.47837      9.87935         0.006129     -0.005248      0.000829
      0.78090     -3.49279      7.71658        -0.001006     -0.000732      0.000267
      0.87729      5.52651      6.60869         0.001169     -0.000871     -0.002209
      0.79986      1.11748      3.09431         0.002905      0.001556     -0.009146
      0.86430     -1.86556      9.84281         0.002600     -0.000847      0.000113
      0.91439      1.47200      6.65617         0.002089     -0.000021      0.008349
      1.55314     -4.91541      9.80890         0.001941      0.000201      0.000486
      1.91787     -1.09965      7.56790         0.000319     -0.002028     -0.001533
      1.93335     -0.53611      4.84781        -0.006136      0.004703     -0.000271
     -2.11505      1.01677     12.22636         0.000632     -0.000892      0.000980
     -5.83115     -1.32049      7.21993         0.000453     -0.000122      0.000191
     -1.68192      6.00132      7.16020         0.002026     -0.002438      0.002644
      3.41181      1.21848      3.51888         0.001817     -0.001229      0.002070
      3.73872      0.89155      6.56795         0.002007     -0.001932     -0.000784
      4.57413      3.38298      6.99637         0.000174     -0.000598      0.000017
     -4.59751     -1.82770      8.15071        -0.000569      0.000191      0.001990
     -1.84781     -0.26874      8.20816        -0.000058      0.000784      0.002242
     -1.84625     -0.32968     11.35926         0.001199     -0.000029     -0.000163
     -0.64629      5.02908      6.36321         0.001523     -0.001496     -0.000247
     -0.59634      1.97097      6.46859         0.004367     -0.003170      0.002315
     -0.55229      1.98062      3.34514         0.004821     -0.001610     -0.002507
      0.73343     -1.93951      8.23294         0.000633     -0.000984      0.000519
      0.76665     -1.94410     11.44926         0.001362     -0.001031     -0.000110
      0.92626     -4.99067      8.31816         0.002142     -0.000577      0.001224
      2.13041      0.27431      3.36042         0.001821      0.001592     -0.002318
      4.97540      1.88155      6.45370         0.001850     -0.000833      0.000200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28469688 eV

  ML energy  without entropy=     -320.28469688  ML energy(sigma->0) =     -320.28469688

      MLFF:  cpu time      0.0102: real time      0.0191
     LOOP+:  cpu time      0.0102: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.38928911 E(eV): -.32028470E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1370  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77803   -14.67490   -12.01414     0.22351    -0.36836     0.21915
  in kB     -27.43659   -29.22255   -23.92411     0.44507    -0.73352     0.43640
  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.   -27.436     -29.222     -23.924       0.445      -0.734       0.436
  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)
 -----------------------------------------------------------------------------------
      2.15583      0.27564      6.57484         0.002369     -0.000283      0.002150
     -4.29409      2.27033      9.10164        -0.000991     -0.011406     -0.009322
      1.01118     -1.70356      4.82773        -0.024613      0.019267     -0.001219
      0.02113     -1.35992      5.15899        -0.005136      0.009707     -0.002104
      0.96852     -2.11997      3.81458        -0.006064      0.003821     -0.000005
      1.42134     -2.44394      5.52376        -0.010234      0.003725      0.000981
     -1.07988      5.12416      4.80808        -0.001598      0.000803      0.000569
     -4.19067     -3.36779      7.79812        -0.000219      0.000273      0.001304
     -3.33279     -0.84793      7.90121        -0.000139      0.000056      0.002342
     -1.67976      0.09202      9.79350         0.000606      0.002440      0.000599
     -1.71545      1.33439      2.43118         0.000280     -0.000098      0.001275
     -1.66128      1.08684      7.33752        -0.000106     -0.001348     -0.001443
     -1.03056      1.88398      4.89189         0.008667     -0.006882     -0.000143
     -0.79296      3.52676      6.95104         0.000532     -0.001381     -0.002252
     -0.74315     -1.38192      7.77215        -0.000145     -0.000346      0.002951
     -0.51444     -1.06199     11.93691         0.000577     -0.000685     -0.000831
     -4.58225      1.47829      9.87936         0.006115     -0.005276      0.000830
      0.78089     -3.49280      7.71658        -0.001004     -0.000732      0.000268
      0.87730      5.52650      6.60866         0.001168     -0.000868     -0.002207
      0.79990      1.11750      3.09417         0.002908      0.001561     -0.009156
      0.86434     -1.86557      9.84281         0.002603     -0.000845      0.000113
      0.91442      1.47200      6.65630         0.002091     -0.000019      0.008357
      1.55317     -4.91541      9.80890         0.001943      0.000199      0.000487
      1.91787     -1.09968      7.56788         0.000321     -0.002029     -0.001535
      1.93325     -0.53604      4.84780        -0.006149      0.004710     -0.000271
     -2.11504      1.01676     12.22638         0.000635     -0.000890      0.000980
     -5.83114     -1.32049      7.21993         0.000453     -0.000121      0.000192
     -1.68189      6.00129      7.16024         0.002025     -0.002442      0.002649
      3.41184      1.21846      3.51891         0.001819     -0.001230      0.002069
      3.73875      0.89152      6.56794         0.002007     -0.001931     -0.000786
      4.57413      3.38297      6.99637         0.000174     -0.000597      0.000015
     -4.59751     -1.82770      8.15072        -0.000569      0.000193      0.001991
     -1.84782     -0.26873      8.20818        -0.000057      0.000784      0.002240
     -1.84624     -0.32968     11.35926         0.001199     -0.000027     -0.000164
     -0.64628      5.02907      6.36321         0.001523     -0.001493     -0.000246
     -0.59630      1.97094      6.46861         0.004371     -0.003171      0.002317
     -0.55225      1.98060      3.34512         0.004824     -0.001612     -0.002510
      0.73344     -1.93952      8.23294         0.000637     -0.000983      0.000520
      0.76666     -1.94411     11.44925         0.001363     -0.001030     -0.000110
      0.92628     -4.99067      8.31817         0.002145     -0.000577      0.001225
      2.13042      0.27432      3.36040         0.001820      0.001596     -0.002322
      4.97542      1.88154      6.45370         0.001851     -0.000833      0.000200
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28475550 eV

  ML energy  without entropy=     -320.28475550  ML energy(sigma->0) =     -320.28475550

      MLFF:  cpu time      0.0102: real time      0.0144
     LOOP+:  cpu time      0.0102: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.39093208 E(eV): -.32028476E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1371  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77695   -14.67400   -12.01271     0.22288    -0.36795     0.21857
  in kB     -27.43443   -29.22076   -23.92125     0.44383    -0.73272     0.43525
  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.   -27.434     -29.221     -23.921       0.444      -0.733       0.435
  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)
 -----------------------------------------------------------------------------------
      2.15585      0.27564      6.57486         0.002368     -0.000281      0.002150
     -4.29410      2.27010      9.10144        -0.001009     -0.011416     -0.009308
      1.01067     -1.70316      4.82770        -0.024609      0.019272     -0.001221
      0.02071     -1.35911      5.15881        -0.005134      0.009705     -0.002107
      0.96802     -2.11965      3.81458        -0.006061      0.003821     -0.000005
      1.42049     -2.44363      5.52384        -0.010233      0.003730      0.000982
     -1.07991      5.12417      4.80809        -0.001597      0.000810      0.000570
     -4.19067     -3.36779      7.79814        -0.000223      0.000273      0.001307
     -3.33279     -0.84793      7.90125        -0.000137      0.000054      0.002338
     -1.67975      0.09206      9.79351         0.000603      0.002442      0.000599
     -1.71545      1.33439      2.43120         0.000280     -0.000099      0.001277
     -1.66128      1.08682      7.33750        -0.000105     -0.001347     -0.001444
     -1.03042      1.88387      4.89189         0.008674     -0.006888     -0.000143
     -0.79295      3.52674      6.95101         0.000531     -0.001381     -0.002256
     -0.74316     -1.38192      7.77219        -0.000143     -0.000344      0.002951
     -0.51444     -1.06200     11.93690         0.000577     -0.000685     -0.000832
     -4.58215      1.47821      9.87938         0.006101     -0.005303      0.000832
      0.78087     -3.49281      7.71659        -0.001002     -0.000732      0.000270
      0.87732      5.52648      6.60862         0.001167     -0.000865     -0.002205
      0.79995      1.11752      3.09403         0.002911      0.001565     -0.009166
      0.86438     -1.86558      9.84281         0.002605     -0.000843      0.000113
      0.91445      1.47200      6.65643         0.002092     -0.000028      0.008372
      1.55320     -4.91540      9.80891         0.001944      0.000198      0.000487
      1.91788     -1.09971      7.56785         0.000322     -0.002029     -0.001536
      1.93316     -0.53596      4.84780        -0.006163      0.004717     -0.000272
     -2.11503      1.01674     12.22639         0.000638     -0.000888      0.000980
     -5.83114     -1.32049      7.21993         0.000453     -0.000119      0.000193
     -1.68186      6.00125      7.16028         0.002024     -0.002446      0.002654
      3.41186      1.21844      3.51894         0.001821     -0.001232      0.002067
      3.73878      0.89149      6.56793         0.002007     -0.001931     -0.000788
      4.57414      3.38296      6.99637         0.000174     -0.000597      0.000014
     -4.59752     -1.82770      8.15074        -0.000569      0.000195      0.001992
     -1.84782     -0.26873      8.20820        -0.000056      0.000785      0.002238
     -1.84623     -0.32968     11.35926         0.001199     -0.000025     -0.000165
     -0.64627      5.02906      6.36321         0.001522     -0.001491     -0.000246
     -0.59626      1.97091      6.46863         0.004375     -0.003171      0.002318
     -0.55220      1.98059      3.34510         0.004827     -0.001614     -0.002512
      0.73344     -1.93952      8.23295         0.000640     -0.000982      0.000520
      0.76668     -1.94412     11.44925         0.001365     -0.001028     -0.000111
      0.92630     -4.99068      8.31818         0.002148     -0.000578      0.001226
      2.13044      0.27434      3.36038         0.001819      0.001599     -0.002325
      4.97544      1.88153      6.45371         0.001852     -0.000822      0.000192
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28481414 eV

  ML energy  without entropy=     -320.28481414  ML energy(sigma->0) =     -320.28481414

      MLFF:  cpu time      0.0101: real time      0.0177
     LOOP+:  cpu time      0.0101: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.39257505 E(eV): -.32028481E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1372  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77586   -14.67303   -12.01124     0.22226    -0.36761     0.21799
  in kB     -27.43226   -29.21882   -23.91832     0.44259    -0.73203     0.43410
  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.   -27.432     -29.219     -23.918       0.442      -0.732       0.434
  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)
 -----------------------------------------------------------------------------------
      2.15588      0.27564      6.57488         0.002367     -0.000280      0.002150
     -4.29412      2.26986      9.10125        -0.001028     -0.011426     -0.009293
      1.01016     -1.70276      4.82768        -0.024605      0.019277     -0.001223
      0.02028     -1.35831      5.15864        -0.005133      0.009703     -0.002110
      0.96751     -2.11934      3.81458        -0.006058      0.003821     -0.000005
      1.41963     -2.44332      5.52392        -0.010231      0.003734      0.000982
     -1.07993      5.12419      4.80810        -0.001596      0.000817      0.000570
     -4.19068     -3.36778      7.79816        -0.000226      0.000274      0.001310
     -3.33279     -0.84792      7.90129        -0.000134      0.000051      0.002335
     -1.67974      0.09210      9.79352         0.000601      0.002443      0.000598
     -1.71544      1.33439      2.43122         0.000279     -0.000099      0.001278
     -1.66128      1.08679      7.33748        -0.000105     -0.001347     -0.001445
     -1.03029      1.88377      4.89188         0.008682     -0.006894     -0.000143
     -0.79294      3.52672      6.95097         0.000531     -0.001381     -0.002260
     -0.74316     -1.38193      7.77224        -0.000140     -0.000342      0.002951
     -0.51443     -1.06201     11.93689         0.000576     -0.000685     -0.000834
     -4.58206      1.47813      9.87939         0.006087     -0.005331      0.000833
      0.78085     -3.49283      7.71659        -0.001000     -0.000731      0.000272
      0.87734      5.52647      6.60859         0.001167     -0.000863     -0.002203
      0.79999      1.11755      3.09389         0.002914      0.001570     -0.009176
      0.86443     -1.86560      9.84281         0.002608     -0.000841      0.000113
      0.91448      1.47200      6.65656         0.002093     -0.000025      0.008379
      1.55323     -4.91540      9.80892         0.001946      0.000197      0.000487
      1.91788     -1.09975      7.56783         0.000324     -0.002030     -0.001538
      1.93306     -0.53589      4.84779        -0.006177      0.004723     -0.000272
     -2.11502      1.01673     12.22641         0.000641     -0.000887      0.000980
     -5.83113     -1.32050      7.21994         0.000452     -0.000118      0.000194
     -1.68183      6.00121      7.16033         0.002023     -0.002450      0.002659
      3.41189      1.21842      3.51897         0.001822     -0.001233      0.002066
      3.73881      0.89146      6.56791         0.002007     -0.001930     -0.000789
      4.57414      3.38295      6.99637         0.000175     -0.000596      0.000013
     -4.59752     -1.82770      8.15076        -0.000569      0.000198      0.001993
     -1.84782     -0.26872      8.20822        -0.000055      0.000785      0.002237
     -1.84621     -0.32968     11.35926         0.001198     -0.000023     -0.000166
     -0.64625      5.02904      6.36321         0.001522     -0.001488     -0.000245
     -0.59622      1.97088      6.46865         0.004380     -0.003171      0.002319
     -0.55216      1.98057      3.34508         0.004830     -0.001615     -0.002514
      0.73345     -1.93953      8.23295         0.000644     -0.000980      0.000520
      0.76669     -1.94413     11.44925         0.001366     -0.001027     -0.000111
      0.92632     -4.99068      8.31819         0.002150     -0.000579      0.001226
      2.13046      0.27435      3.36036         0.001818      0.001602     -0.002328
      4.97545      1.88153      6.45371         0.001853     -0.000823      0.000193
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28487279 eV

  ML energy  without entropy=     -320.28487279  ML energy(sigma->0) =     -320.28487279

      MLFF:  cpu time      0.0102: real time      0.0156
     LOOP+:  cpu time      0.0102: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.39421802 E(eV): -.32028487E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1373  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77478   -14.67205   -12.00977     0.22163    -0.36726     0.21741
  in kB     -27.43010   -29.21688   -23.91539     0.44134    -0.73133     0.43294
  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.   -27.430     -29.217     -23.915       0.441      -0.731       0.433
  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)
 -----------------------------------------------------------------------------------
      2.15590      0.27564      6.57490         0.002367     -0.000278      0.002150
     -4.29414      2.26963      9.10105        -0.001047     -0.011435     -0.009279
      1.00964     -1.70236      4.82765        -0.024601      0.019282     -0.001225
      0.01985     -1.35750      5.15846        -0.005131      0.009702     -0.002114
      0.96701     -2.11902      3.81458        -0.006054      0.003821     -0.000005
      1.41878     -2.44301      5.52400        -0.010229      0.003739      0.000983
     -1.07996      5.12420      4.80811        -0.001594      0.000824      0.000571
     -4.19068     -3.36778      7.79818        -0.000229      0.000275      0.001313
     -3.33280     -0.84792      7.90132        -0.000132      0.000049      0.002332
     -1.67973      0.09214      9.79353         0.000598      0.002444      0.000597
     -1.71544      1.33439      2.43124         0.000278     -0.000100      0.001279
     -1.66128      1.08677      7.33745        -0.000104     -0.001346     -0.001446
     -1.03016      1.88366      4.89188         0.008689     -0.006900     -0.000143
     -0.79293      3.52670      6.95094         0.000531     -0.001381     -0.002264
     -0.74316     -1.38193      7.77229        -0.000137     -0.000341      0.002951
     -0.51442     -1.06202     11.93687         0.000576     -0.000685     -0.000836
     -4.58196      1.47805      9.87940         0.006074     -0.005359      0.000834
      0.78084     -3.49284      7.71660        -0.000999     -0.000731      0.000273
      0.87736      5.52646      6.60855         0.001166     -0.000860     -0.002200
      0.80004      1.11757      3.09374         0.002917      0.001574     -0.009186
      0.86447     -1.86561      9.84282         0.002611     -0.000839      0.000113
      0.91452      1.47200      6.65669         0.002093     -0.000022      0.008386
      1.55326     -4.91540      9.80893         0.001948      0.000195      0.000487
      1.91789     -1.09978      7.56781         0.000326     -0.002030     -0.001540
      1.93297     -0.53582      4.84779        -0.006191      0.004730     -0.000273
     -2.11501      1.01671     12.22642         0.000643     -0.000885      0.000979
     -5.83112     -1.32050      7.21994         0.000452     -0.000117      0.000195
     -1.68179      6.00117      7.16037         0.002022     -0.002453      0.002664
      3.41192      1.21840      3.51901         0.001824     -0.001234      0.002065
      3.73884      0.89143      6.56790         0.002007     -0.001929     -0.000791
      4.57414      3.38294      6.99637         0.000175     -0.000595      0.000012
     -4.59753     -1.82770      8.15078        -0.000569      0.000201      0.001994
     -1.84782     -0.26871      8.20824        -0.000054      0.000786      0.002235
     -1.84620     -0.32968     11.35926         0.001198     -0.000020     -0.000167
     -0.64624      5.02903      6.36320         0.001522     -0.001485     -0.000245
     -0.59618      1.97085      6.46867         0.004384     -0.003172      0.002321
     -0.55212      1.98056      3.34505         0.004833     -0.001617     -0.002516
      0.73345     -1.93954      8.23296         0.000648     -0.000979      0.000520
      0.76670     -1.94414     11.44925         0.001367     -0.001025     -0.000112
      0.92634     -4.99069      8.31820         0.002153     -0.000579      0.001227
      2.13047      0.27436      3.36034         0.001816      0.001605     -0.002331
      4.97547      1.88152      6.45371         0.001854     -0.000824      0.000194
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28493145 eV

  ML energy  without entropy=     -320.28493145  ML energy(sigma->0) =     -320.28493145

      MLFF:  cpu time      0.0114: real time      0.0123
     LOOP+:  cpu time      0.0114: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.39586098 E(eV): -.32028493E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1374  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77369   -14.67108   -12.00830     0.22100    -0.36691     0.21684
  in kB     -27.42795   -29.21493   -23.91246     0.44008    -0.73064     0.43179
  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.   -27.428     -29.215     -23.912       0.440      -0.731       0.432
  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)
 -----------------------------------------------------------------------------------
      2.15592      0.27563      6.57492         0.002366     -0.000277      0.002150
     -4.29416      2.26939      9.10086        -0.001066     -0.011444     -0.009264
      1.00913     -1.70196      4.82763        -0.024596      0.019286     -0.001228
      0.01942     -1.35669      5.15829        -0.005130      0.009700     -0.002117
      0.96650     -2.11870      3.81458        -0.006051      0.003820     -0.000005
      1.41793     -2.44270      5.52408        -0.010228      0.003743      0.000983
     -1.07998      5.12421      4.80812        -0.001593      0.000831      0.000571
     -4.19068     -3.36777      7.79820        -0.000233      0.000275      0.001315
     -3.33280     -0.84792      7.90136        -0.000130      0.000047      0.002328
     -1.67972      0.09218      9.79354         0.000595      0.002445      0.000596
     -1.71544      1.33439      2.43126         0.000277     -0.000100      0.001280
     -1.66128      1.08675      7.33743        -0.000104     -0.001346     -0.001447
     -1.03002      1.88355      4.89188         0.008697     -0.006906     -0.000143
     -0.79292      3.52668      6.95090         0.000530     -0.001381     -0.002268
     -0.74316     -1.38194      7.77233        -0.000135     -0.000339      0.002951
     -0.51441     -1.06203     11.93686         0.000576     -0.000685     -0.000838
     -4.58186      1.47797      9.87942         0.006060     -0.005387      0.000834
      0.78082     -3.49285      7.71660        -0.000997     -0.000731      0.000275
      0.87738      5.52644      6.60852         0.001165     -0.000857     -0.002198
      0.80008      1.11760      3.09360         0.002920      0.001579     -0.009196
      0.86451     -1.86562      9.84282         0.002614     -0.000837      0.000113
      0.91455      1.47200      6.65682         0.002094     -0.000019      0.008393
      1.55329     -4.91539      9.80893         0.001950      0.000194      0.000487
      1.91789     -1.09981      7.56778         0.000328     -0.002031     -0.001541
      1.93287     -0.53575      4.84779        -0.006205      0.004737     -0.000273
     -2.11500      1.01670     12.22644         0.000646     -0.000884      0.000979
     -5.83112     -1.32050      7.21994         0.000451     -0.000116      0.000196
     -1.68176      6.00113      7.16041         0.002021     -0.002457      0.002669
      3.41195      1.21838      3.51904         0.001826     -0.001235      0.002063
      3.73887      0.89140      6.56789         0.002007     -0.001928     -0.000793
      4.57415      3.38293      6.99637         0.000175     -0.000594      0.000010
     -4.59753     -1.82769      8.15079        -0.000570      0.000203      0.001995
     -1.84782     -0.26871      8.20826        -0.000052      0.000786      0.002233
     -1.84619     -0.32968     11.35925         0.001198     -0.000018     -0.000169
     -0.64623      5.02902      6.36320         0.001522     -0.001483     -0.000244
     -0.59615      1.97083      6.46869         0.004389     -0.003172      0.002323
     -0.55208      1.98055      3.34503         0.004836     -0.001618     -0.002519
      0.73346     -1.93955      8.23296         0.000651     -0.000978      0.000520
      0.76671     -1.94415     11.44925         0.001368     -0.001024     -0.000113
      0.92636     -4.99069      8.31821         0.002156     -0.000580      0.001228
      2.13049      0.27438      3.36032         0.001815      0.001608     -0.002333
      4.97548      1.88151      6.45371         0.001855     -0.000826      0.000195
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28499012 eV

  ML energy  without entropy=     -320.28499012  ML energy(sigma->0) =     -320.28499012

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.39750393 E(eV): -.32028499E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1375  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77261   -14.67010   -12.00682     0.22037    -0.36657     0.21626
  in kB     -27.42579   -29.21298   -23.90953     0.43882    -0.72995     0.43064
  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.   -27.426     -29.213     -23.910       0.439      -0.730       0.431
  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)
 -----------------------------------------------------------------------------------
      2.15594      0.27563      6.57494         0.002366     -0.000276      0.002150
     -4.29418      2.26915      9.10066        -0.001085     -0.011453     -0.009249
      1.00862     -1.70156      4.82760        -0.024591      0.019290     -0.001230
      0.01900     -1.35589      5.15812        -0.005128      0.009698     -0.002120
      0.96600     -2.11838      3.81458        -0.006047      0.003820     -0.000005
      1.41708     -2.44239      5.52416        -0.010226      0.003747      0.000983
     -1.08001      5.12422      4.80813        -0.001592      0.000838      0.000572
     -4.19069     -3.36777      7.79822        -0.000236      0.000276      0.001318
     -3.33280     -0.84792      7.90140        -0.000128      0.000045      0.002325
     -1.67971      0.09221      9.79355         0.000593      0.002446      0.000596
     -1.71543      1.33439      2.43128         0.000276     -0.000100      0.001282
     -1.66129      1.08673      7.33741        -0.000104     -0.001345     -0.001448
     -1.02989      1.88344      4.89188         0.008705     -0.006912     -0.000143
     -0.79291      3.52665      6.95087         0.000530     -0.001381     -0.002272
     -0.74316     -1.38194      7.77238        -0.000132     -0.000338      0.002951
     -0.51440     -1.06204     11.93685         0.000575     -0.000686     -0.000839
     -4.58177      1.47788      9.87943         0.006045     -0.005415      0.000835
      0.78081     -3.49286      7.71661        -0.000995     -0.000731      0.000277
      0.87740      5.52643      6.60848         0.001164     -0.000855     -0.002196
      0.80013      1.11762      3.09346         0.002923      0.001584     -0.009206
      0.86455     -1.86563      9.84282         0.002616     -0.000835      0.000112
      0.91458      1.47200      6.65695         0.002094     -0.000016      0.008400
      1.55332     -4.91539      9.80894         0.001952      0.000193      0.000487
      1.91790     -1.09984      7.56776         0.000330     -0.002032     -0.001543
      1.93278     -0.53567      4.84778        -0.006220      0.004744     -0.000274
     -2.11499      1.01669     12.22646         0.000649     -0.000882      0.000979
     -5.83111     -1.32050      7.21994         0.000451     -0.000114      0.000197
     -1.68173      6.00110      7.16045         0.002020     -0.002461      0.002674
      3.41198      1.21836      3.51907         0.001827     -0.001237      0.002062
      3.73890      0.89137      6.56788         0.002008     -0.001928     -0.000795
      4.57415      3.38292      6.99637         0.000176     -0.000593      0.000009
     -4.59754     -1.82769      8.15081        -0.000570      0.000206      0.001996
     -1.84782     -0.26870      8.20827        -0.000051      0.000787      0.002231
     -1.84618     -0.32968     11.35925         0.001198     -0.000016     -0.000170
     -0.64621      5.02900      6.36320         0.001522     -0.001480     -0.000244
     -0.59611      1.97080      6.46871         0.004394     -0.003173      0.002325
     -0.55203      1.98053      3.34501         0.004839     -0.001620     -0.002521
      0.73346     -1.93956      8.23297         0.000655     -0.000977      0.000520
      0.76672     -1.94415     11.44925         0.001369     -0.001022     -0.000114
      0.92638     -4.99070      8.31822         0.002159     -0.000581      0.001228
      2.13050      0.27439      3.36030         0.001813      0.001612     -0.002336
      4.97550      1.88150      6.45371         0.001856     -0.000828      0.000197
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28504881 eV

  ML energy  without entropy=     -320.28504881  ML energy(sigma->0) =     -320.28504881

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.39914687 E(eV): -.32028505E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1376  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77153   -14.66914   -12.00535     0.21974    -0.36622     0.21568
  in kB     -27.42364   -29.21108   -23.90661     0.43758    -0.72926     0.42949
  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.   -27.423     -29.211     -23.907       0.437      -0.729       0.429
  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)
 -----------------------------------------------------------------------------------
      2.15596      0.27563      6.57496         0.002365     -0.000274      0.002150
     -4.29420      2.26892      9.10047        -0.001105     -0.011461     -0.009233
      1.00811     -1.70116      4.82758        -0.024585      0.019294     -0.001232
      0.01857     -1.35508      5.15794        -0.005126      0.009695     -0.002123
      0.96549     -2.11806      3.81458        -0.006044      0.003820     -0.000005
      1.41623     -2.44209      5.52424        -0.010225      0.003755      0.000983
     -1.08003      5.12424      4.80813        -0.001590      0.000842      0.000573
     -4.19069     -3.36776      7.79824        -0.000240      0.000276      0.001321
     -3.33280     -0.84792      7.90143        -0.000126      0.000042      0.002321
     -1.67970      0.09225      9.79356         0.000590      0.002447      0.000595
     -1.71543      1.33439      2.43130         0.000276     -0.000101      0.001283
     -1.66129      1.08671      7.33739        -0.000103     -0.001345     -0.001449
     -1.02975      1.88334      4.89188         0.008713     -0.006918     -0.000143
     -0.79291      3.52663      6.95083         0.000530     -0.001380     -0.002276
     -0.74317     -1.38195      7.77242        -0.000129     -0.000336      0.002951
     -0.51439     -1.06205     11.93684         0.000575     -0.000686     -0.000841
     -4.58167      1.47780      9.87944         0.006031     -0.005442      0.000836
      0.78079     -3.49287      7.71661        -0.000993     -0.000731      0.000278
      0.87741      5.52641      6.60845         0.001163     -0.000852     -0.002193
      0.80017      1.11764      3.09332         0.002926      0.001588     -0.009216
      0.86459     -1.86565      9.84282         0.002619     -0.000833      0.000112
      0.91461      1.47199      6.65708         0.002095     -0.000013      0.008407
      1.55335     -4.91539      9.80895         0.001954      0.000191      0.000487
      1.91790     -1.09987      7.56773         0.000332     -0.002033     -0.001544
      1.93268     -0.53560      4.84778        -0.006234      0.004751     -0.000274
     -2.11498      1.01667     12.22647         0.000652     -0.000880      0.000979
     -5.83110     -1.32050      7.21995         0.000450     -0.000113      0.000198
     -1.68170      6.00106      7.16049         0.002019     -0.002465      0.002679
      3.41201      1.21834      3.51910         0.001829     -0.001238      0.002061
      3.73894      0.89134      6.56786         0.002007     -0.001927     -0.000797
      4.57415      3.38291      6.99637         0.000176     -0.000593      0.000008
     -4.59754     -1.82769      8.15083        -0.000570      0.000208      0.001997
     -1.84782     -0.26869      8.20829        -0.000050      0.000787      0.002229
     -1.84617     -0.32968     11.35925         0.001198     -0.000014     -0.000171
     -0.64620      5.02899      6.36320         0.001522     -0.001477     -0.000244
     -0.59607      1.97077      6.46873         0.004398     -0.003173      0.002326
     -0.55199      1.98052      3.34499         0.004841     -0.001621     -0.002523
      0.73347     -1.93957      8.23297         0.000658     -0.000975      0.000519
      0.76674     -1.94416     11.44925         0.001370     -0.001020     -0.000114
      0.92640     -4.99070      8.31823         0.002161     -0.000582      0.001229
      2.13052      0.27441      3.36028         0.001812      0.001615     -0.002339
      4.97552      1.88150      6.45372         0.001857     -0.000830      0.000198
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28510750 eV

  ML energy  without entropy=     -320.28510750  ML energy(sigma->0) =     -320.28510750

      MLFF:  cpu time      0.0102: real time      0.0209
     LOOP+:  cpu time      0.0102: real time      0.0209

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.40078980 E(eV): -.32028511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1377  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.77044   -14.66816   -12.00388     0.21911    -0.36587     0.21510
  in kB     -27.42148   -29.20913   -23.90368     0.43631    -0.72858     0.42834
  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.   -27.421     -29.209     -23.904       0.436      -0.729       0.428
  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)
 -----------------------------------------------------------------------------------
      2.15599      0.27562      6.57498         0.002364     -0.000273      0.002150
     -4.29422      2.26868      9.10028        -0.001124     -0.011469     -0.009218
      1.00760     -1.70076      4.82755        -0.024580      0.019298     -0.001235
      0.01814     -1.35427      5.15777        -0.005125      0.009693     -0.002126
      0.96499     -2.11775      3.81458        -0.006040      0.003820     -0.000005
      1.41538     -2.44178      5.52433        -0.010222      0.003759      0.000984
     -1.08006      5.12425      4.80814        -0.001588      0.000849      0.000573
     -4.19069     -3.36776      7.79826        -0.000243      0.000277      0.001323
     -3.33281     -0.84792      7.90147        -0.000124      0.000040      0.002318
     -1.67969      0.09229      9.79357         0.000588      0.002448      0.000594
     -1.71542      1.33438      2.43132         0.000275     -0.000101      0.001284
     -1.66129      1.08669      7.33736        -0.000103     -0.001344     -0.001449
     -1.02962      1.88323      4.89187         0.008720     -0.006924     -0.000143
     -0.79290      3.52661      6.95080         0.000529     -0.001380     -0.002280
     -0.74317     -1.38196      7.77247        -0.000127     -0.000334      0.002950
     -0.51438     -1.06206     11.93682         0.000574     -0.000686     -0.000843
     -4.58158      1.47772      9.87946         0.006017     -0.005470      0.000836
      0.78078     -3.49288      7.71661        -0.000991     -0.000731      0.000280
      0.87743      5.52640      6.60841         0.001162     -0.000849     -0.002191
      0.80022      1.11767      3.09317         0.002929      0.001593     -0.009226
      0.86463     -1.86566      9.84282         0.002622     -0.000831      0.000112
      0.91465      1.47199      6.65721         0.002096     -0.000010      0.008414
      1.55338     -4.91538      9.80896         0.001955      0.000190      0.000487
      1.91791     -1.09990      7.56771         0.000334     -0.002033     -0.001546
      1.93259     -0.53552      4.84777        -0.006249      0.004758     -0.000275
     -2.11497      1.01666     12.22649         0.000655     -0.000879      0.000979
     -5.83110     -1.32051      7.21995         0.000450     -0.000111      0.000199
     -1.68167      6.00102      7.16053         0.002018     -0.002469      0.002683
      3.41203      1.21833      3.51914         0.001831     -0.001240      0.002060
      3.73897      0.89131      6.56785         0.002007     -0.001926     -0.000799
      4.57415      3.38290      6.99637         0.000176     -0.000592      0.000006
     -4.59755     -1.82769      8.15085        -0.000570      0.000211      0.001998
     -1.84782     -0.26869      8.20831        -0.000048      0.000788      0.002227
     -1.84616     -0.32968     11.35925         0.001197     -0.000012     -0.000172
     -0.64619      5.02898      6.36320         0.001522     -0.001475     -0.000243
     -0.59603      1.97074      6.46875         0.004402     -0.003173      0.002328
     -0.55195      1.98050      3.34497         0.004844     -0.001623     -0.002525
      0.73348     -1.93958      8.23297         0.000662     -0.000974      0.000519
      0.76675     -1.94417     11.44925         0.001372     -0.001018     -0.000115
      0.92641     -4.99071      8.31825         0.002164     -0.000582      0.001229
      2.13054      0.27442      3.36026         0.001810      0.001618     -0.002342
      4.97553      1.88149      6.45372         0.001858     -0.000831      0.000199
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28516621 eV

  ML energy  without entropy=     -320.28516621  ML energy(sigma->0) =     -320.28516621

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.40243272 E(eV): -.32028517E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1378  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76936   -14.66718   -12.00241     0.21847    -0.36553     0.21452
  in kB     -27.41932   -29.20717   -23.90075     0.43504    -0.72789     0.42719
  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.   -27.419     -29.207     -23.901       0.435      -0.728       0.427
  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)
 -----------------------------------------------------------------------------------
      2.15601      0.27562      6.57500         0.002363     -0.000271      0.002150
     -4.29424      2.26844      9.10008        -0.001143     -0.011476     -0.009202
      1.00709     -1.70036      4.82753        -0.024575      0.019303     -0.001238
      0.01772     -1.35346      5.15759        -0.005123      0.009690     -0.002128
      0.96449     -2.11743      3.81458        -0.006036      0.003819     -0.000005
      1.41453     -2.44146      5.52441        -0.010219      0.003761      0.000985
     -1.08008      5.12426      4.80815        -0.001587      0.000856      0.000573
     -4.19070     -3.36776      7.79828        -0.000247      0.000278      0.001326
     -3.33281     -0.84792      7.90151        -0.000122      0.000038      0.002314
     -1.67968      0.09233      9.79358         0.000585      0.002449      0.000593
     -1.71542      1.33438      2.43134         0.000274     -0.000101      0.001286
     -1.66129      1.08667      7.33734        -0.000103     -0.001344     -0.001450
     -1.02948      1.88312      4.89187         0.008728     -0.006930     -0.000143
     -0.79289      3.52659      6.95076         0.000529     -0.001380     -0.002284
     -0.74317     -1.38196      7.77252        -0.000124     -0.000333      0.002950
     -0.51437     -1.06207     11.93681         0.000574     -0.000686     -0.000845
     -4.58148      1.47764      9.87947         0.006003     -0.005498      0.000837
      0.78076     -3.49289      7.71662        -0.000990     -0.000730      0.000282
      0.87745      5.52639      6.60838         0.001161     -0.000847     -0.002189
      0.80026      1.11769      3.09303         0.002932      0.001598     -0.009236
      0.86467     -1.86567      9.84283         0.002624     -0.000829      0.000111
      0.91468      1.47199      6.65734         0.002097     -0.000007      0.008421
      1.55341     -4.91538      9.80896         0.001957      0.000188      0.000488
      1.91791     -1.09994      7.56769         0.000336     -0.002034     -0.001548
      1.93249     -0.53545      4.84777        -0.006263      0.004766     -0.000275
     -2.11496      1.01664     12.22650         0.000657     -0.000878      0.000978
     -5.83109     -1.32051      7.21995         0.000450     -0.000110      0.000200
     -1.68164      6.00098      7.16057         0.002017     -0.002472      0.002688
      3.41206      1.21831      3.51917         0.001832     -0.001241      0.002059
      3.73900      0.89128      6.56784         0.002007     -0.001926     -0.000801
      4.57416      3.38289      6.99637         0.000177     -0.000592      0.000005
     -4.59755     -1.82769      8.15087        -0.000570      0.000214      0.001999
     -1.84782     -0.26868      8.20833        -0.000047      0.000788      0.002225
     -1.84615     -0.32968     11.35925         0.001197     -0.000010     -0.000173
     -0.64617      5.02897      6.36319         0.001521     -0.001472     -0.000242
     -0.59599      1.97071      6.46878         0.004406     -0.003173      0.002330
     -0.55190      1.98049      3.34494         0.004846     -0.001624     -0.002528
      0.73348     -1.93959      8.23298         0.000666     -0.000973      0.000519
      0.76676     -1.94418     11.44925         0.001373     -0.001017     -0.000116
      0.92643     -4.99071      8.31826         0.002167     -0.000583      0.001230
      2.13055      0.27443      3.36024         0.001808      0.001621     -0.002345
      4.97555      1.88148      6.45372         0.001859     -0.000833      0.000201
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28522492 eV

  ML energy  without entropy=     -320.28522492  ML energy(sigma->0) =     -320.28522492

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.40407562 E(eV): -.32028522E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1379  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76827   -14.66619   -12.00094     0.21783    -0.36519     0.21395
  in kB     -27.41716   -29.20521   -23.89782     0.43377    -0.72721     0.42604
  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.   -27.417     -29.205     -23.898       0.434      -0.727       0.426
  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)
 -----------------------------------------------------------------------------------
      2.15603      0.27562      6.57502         0.002362     -0.000270      0.002150
     -4.29427      2.26820      9.09989        -0.001162     -0.011483     -0.009185
      1.00658     -1.69996      4.82750        -0.024569      0.019307     -0.001241
      0.01729     -1.35266      5.15741        -0.005121      0.009688     -0.002131
      0.96398     -2.11711      3.81458        -0.006033      0.003819     -0.000006
      1.41368     -2.44115      5.52449        -0.010217      0.003764      0.000986
     -1.08011      5.12427      4.80816        -0.001586      0.000863      0.000574
     -4.19070     -3.36775      7.79830        -0.000250      0.000278      0.001328
     -3.33281     -0.84792      7.90154        -0.000120      0.000036      0.002311
     -1.67967      0.09237      9.79359         0.000582      0.002450      0.000592
     -1.71541      1.33438      2.43136         0.000274     -0.000102      0.001288
     -1.66129      1.08665      7.33732        -0.000102     -0.001343     -0.001451
     -1.02934      1.88301      4.89187         0.008736     -0.006935     -0.000144
     -0.79288      3.52657      6.95072         0.000528     -0.001380     -0.002288
     -0.74317     -1.38197      7.77256        -0.000121     -0.000331      0.002950
     -0.51436     -1.06208     11.93680         0.000573     -0.000686     -0.000846
     -4.58139      1.47755      9.87948         0.005988     -0.005526      0.000837
      0.78074     -3.49291      7.71662        -0.000988     -0.000730      0.000283
      0.87747      5.52637      6.60834         0.001160     -0.000844     -0.002186
      0.80031      1.11772      3.09289         0.002935      0.001603     -0.009247
      0.86471     -1.86569      9.84283         0.002627     -0.000827      0.000111
      0.91471      1.47199      6.65747         0.002099     -0.000004      0.008428
      1.55344     -4.91538      9.80897         0.001959      0.000187      0.000488
      1.91792     -1.09997      7.56766         0.000338     -0.002035     -0.001550
      1.93239     -0.53538      4.84776        -0.006278      0.004773     -0.000276
     -2.11495      1.01663     12.22652         0.000660     -0.000876      0.000978
     -5.83108     -1.32051      7.21996         0.000449     -0.000109      0.000201
     -1.68160      6.00094      7.16061         0.002016     -0.002476      0.002693
      3.41209      1.21829      3.51920         0.001834     -0.001243      0.002058
      3.73903      0.89125      6.56783         0.002006     -0.001925     -0.000803
      4.57416      3.38288      6.99637         0.000177     -0.000592      0.000003
     -4.59756     -1.82769      8.15088        -0.000570      0.000217      0.001999
     -1.84782     -0.26867      8.20835        -0.000046      0.000789      0.002223
     -1.84614     -0.32968     11.35925         0.001197     -0.000008     -0.000174
     -0.64616      5.02895      6.36319         0.001521     -0.001469     -0.000242
     -0.59595      1.97068      6.46880         0.004410     -0.003173      0.002332
     -0.55186      1.98047      3.34492         0.004849     -0.001625     -0.002530
      0.73349     -1.93959      8.23298         0.000669     -0.000973      0.000519
      0.76677     -1.94419     11.44925         0.001374     -0.001015     -0.000117
      0.92645     -4.99072      8.31827         0.002169     -0.000584      0.001231
      2.13057      0.27445      3.36022         0.001807      0.001625     -0.002348
      4.97557      1.88147      6.45372         0.001861     -0.000833      0.000201
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28528364 eV

  ML energy  without entropy=     -320.28528364  ML energy(sigma->0) =     -320.28528364

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.40571851 E(eV): -.32028528E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1380  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76719   -14.66521   -11.99948     0.21719    -0.36485     0.21337
  in kB     -27.41500   -29.20325   -23.89490     0.43249    -0.72653     0.42489
  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.   -27.415     -29.203     -23.895       0.432      -0.727       0.425
  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)
 -----------------------------------------------------------------------------------
      2.15605      0.27562      6.57504         0.002361     -0.000268      0.002150
     -4.29429      2.26797      9.09970        -0.001182     -0.011490     -0.009169
      1.00607     -1.69956      4.82747        -0.024562      0.019309     -0.001243
      0.01686     -1.35185      5.15724        -0.005120      0.009685     -0.002134
      0.96348     -2.11679      3.81458        -0.006029      0.003818     -0.000006
      1.41283     -2.44084      5.52457        -0.010214      0.003768      0.000986
     -1.08013      5.12429      4.80817        -0.001584      0.000870      0.000574
     -4.19070     -3.36775      7.79832        -0.000253      0.000279      0.001330
     -3.33281     -0.84792      7.90158        -0.000117      0.000033      0.002307
     -1.67967      0.09240      9.79360         0.000580      0.002451      0.000591
     -1.71541      1.33438      2.43138         0.000273     -0.000102      0.001290
     -1.66129      1.08663      7.33730        -0.000102     -0.001342     -0.001452
     -1.02921      1.88291      4.89187         0.008744     -0.006941     -0.000144
     -0.79287      3.52655      6.95069         0.000528     -0.001379     -0.002292
     -0.74318     -1.38197      7.77261        -0.000118     -0.000329      0.002949
     -0.51435     -1.06209     11.93678         0.000573     -0.000686     -0.000848
     -4.58129      1.47747      9.87949         0.005974     -0.005553      0.000838
      0.78073     -3.49292      7.71663        -0.000986     -0.000730      0.000285
      0.87749      5.52636      6.60831         0.001159     -0.000841     -0.002184
      0.80035      1.11774      3.09274         0.002938      0.001608     -0.009257
      0.86475     -1.86570      9.84283         0.002630     -0.000825      0.000110
      0.91474      1.47199      6.65760         0.002102     -0.000002      0.008435
      1.55347     -4.91537      9.80898         0.001961      0.000185      0.000489
      1.91792     -1.10000      7.56764         0.000341     -0.002036     -0.001552
      1.93230     -0.53530      4.84776        -0.006293      0.004780     -0.000277
     -2.11494      1.01662     12.22653         0.000663     -0.000875      0.000978
     -5.83107     -1.32051      7.21996         0.000449     -0.000107      0.000202
     -1.68157      6.00090      7.16066         0.002015     -0.002480      0.002698
      3.41212      1.21827      3.51923         0.001835     -0.001244      0.002057
      3.73906      0.89122      6.56781         0.002005     -0.001925     -0.000805
      4.57416      3.38287      6.99637         0.000177     -0.000592      0.000001
     -4.59756     -1.82768      8.15090        -0.000570      0.000219      0.002000
     -1.84782     -0.26866      8.20837        -0.000044      0.000789      0.002221
     -1.84613     -0.32968     11.35925         0.001197     -0.000006     -0.000175
     -0.64615      5.02894      6.36319         0.001521     -0.001467     -0.000241
     -0.59591      1.97066      6.46882         0.004413     -0.003173      0.002333
     -0.55182      1.98046      3.34490         0.004852     -0.001626     -0.002532
      0.73349     -1.93960      8.23299         0.000673     -0.000972      0.000519
      0.76678     -1.94420     11.44924         0.001375     -0.001014     -0.000118
      0.92647     -4.99072      8.31828         0.002172     -0.000585      0.001232
      2.13058      0.27446      3.36020         0.001805      0.001628     -0.002350
      4.97558      1.88147      6.45372         0.001862     -0.000834      0.000202
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28534237 eV

  ML energy  without entropy=     -320.28534237  ML energy(sigma->0) =     -320.28534237

      MLFF:  cpu time      0.0118: real time      0.0121
     LOOP+:  cpu time      0.0118: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.40736137 E(eV): -.32028534E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1381  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76610   -14.66422   -11.99801     0.21654    -0.36450     0.21279
  in kB     -27.41284   -29.20129   -23.89198     0.43121    -0.72585     0.42374
  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.   -27.413     -29.201     -23.892       0.431      -0.726       0.424
  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)
 -----------------------------------------------------------------------------------
      2.15607      0.27561      6.57505         0.002359     -0.000266      0.002150
     -4.29431      2.26773      9.09951        -0.001201     -0.011497     -0.009152
      1.00556     -1.69916      4.82745        -0.024555      0.019311     -0.001245
      0.01644     -1.35104      5.15706        -0.005118      0.009682     -0.002137
      0.96298     -2.11648      3.81458        -0.006025      0.003818     -0.000006
      1.41198     -2.44053      5.52465        -0.010212      0.003772      0.000985
     -1.08016      5.12430      4.80818        -0.001583      0.000877      0.000575
     -4.19071     -3.36774      7.79834        -0.000257      0.000279      0.001333
     -3.33281     -0.84792      7.90162        -0.000115      0.000031      0.002303
     -1.67966      0.09244      9.79361         0.000577      0.002452      0.000591
     -1.71541      1.33438      2.43140         0.000273     -0.000103      0.001292
     -1.66130      1.08661      7.33727        -0.000102     -0.001342     -0.001453
     -1.02907      1.88280      4.89186         0.008752     -0.006946     -0.000144
     -0.79287      3.52652      6.95065         0.000527     -0.001379     -0.002296
     -0.74318     -1.38198      7.77266        -0.000115     -0.000328      0.002949
     -0.51435     -1.06210     11.93677         0.000572     -0.000686     -0.000850
     -4.58120      1.47739      9.87951         0.005959     -0.005581      0.000838
      0.78071     -3.49293      7.71663        -0.000984     -0.000730      0.000287
      0.87751      5.52635      6.60828         0.001158     -0.000838     -0.002182
      0.80040      1.11777      3.09260         0.002941      0.001613     -0.009267
      0.86479     -1.86571      9.84283         0.002632     -0.000823      0.000110
      0.91478      1.47199      6.65773         0.002104      0.000001      0.008442
      1.55350     -4.91537      9.80899         0.001962      0.000184      0.000490
      1.91793     -1.10003      7.56761         0.000343     -0.002037     -0.001553
      1.93220     -0.53523      4.84776        -0.006308      0.004788     -0.000277
     -2.11493      1.01660     12.22655         0.000666     -0.000873      0.000977
     -5.83107     -1.32051      7.21996         0.000448     -0.000106      0.000203
     -1.68154      6.00087      7.16070         0.002014     -0.002483      0.002703
      3.41215      1.21825      3.51927         0.001837     -0.001246      0.002056
      3.73909      0.89119      6.56780         0.002004     -0.001925     -0.000807
      4.57416      3.38286      6.99637         0.000178     -0.000591     -0.000000
     -4.59757     -1.82768      8.15092        -0.000570      0.000222      0.002001
     -1.84782     -0.26866      8.20839        -0.000043      0.000789      0.002219
     -1.84612     -0.32968     11.35924         0.001197     -0.000004     -0.000177
     -0.64613      5.02893      6.36319         0.001521     -0.001464     -0.000240
     -0.59587      1.97063      6.46884         0.004417     -0.003172      0.002335
     -0.55178      1.98045      3.34488         0.004854     -0.001627     -0.002534
      0.73350     -1.93961      8.23299         0.000677     -0.000971      0.000519
      0.76680     -1.94421     11.44924         0.001376     -0.001012     -0.000119
      0.92649     -4.99073      8.31829         0.002174     -0.000586      0.001232
      2.13060      0.27448      3.36017         0.001803      0.001631     -0.002353
      4.97560      1.88146      6.45372         0.001863     -0.000834      0.000202
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28540111 eV

  ML energy  without entropy=     -320.28540111  ML energy(sigma->0) =     -320.28540111

      MLFF:  cpu time      0.0117: real time      0.0120
     LOOP+:  cpu time      0.0117: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.40900422 E(eV): -.32028540E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1382  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76502   -14.66324   -11.99654     0.21590    -0.36416     0.21222
  in kB     -27.41068   -29.19932   -23.88906     0.42993    -0.72517     0.42260
  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.   -27.411     -29.199     -23.889       0.430      -0.725       0.423
  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)
 -----------------------------------------------------------------------------------
      2.15610      0.27561      6.57507         0.002357     -0.000264      0.002150
     -4.29433      2.26749      9.09931        -0.001221     -0.011503     -0.009135
      1.00504     -1.69875      4.82742        -0.024548      0.019313     -0.001246
      0.01601     -1.35024      5.15689        -0.005116      0.009678     -0.002140
      0.96247     -2.11616      3.81458        -0.006022      0.003817     -0.000006
      1.41113     -2.44022      5.52473        -0.010210      0.003777      0.000984
     -1.08018      5.12431      4.80819        -0.001582      0.000884      0.000575
     -4.19071     -3.36774      7.79837        -0.000260      0.000280      0.001335
     -3.33282     -0.84792      7.90165        -0.000113      0.000029      0.002300
     -1.67965      0.09248      9.79362         0.000575      0.002453      0.000590
     -1.71540      1.33438      2.43142         0.000272     -0.000103      0.001294
     -1.66130      1.08658      7.33725        -0.000101     -0.001341     -0.001454
     -1.02894      1.88269      4.89186         0.008759     -0.006952     -0.000144
     -0.79286      3.52650      6.95062         0.000527     -0.001379     -0.002300
     -0.74318     -1.38198      7.77270        -0.000112     -0.000326      0.002948
     -0.51434     -1.06211     11.93676         0.000572     -0.000686     -0.000851
     -4.58110      1.47730      9.87952         0.005945     -0.005609      0.000838
      0.78070     -3.49294      7.71663        -0.000983     -0.000730      0.000288
      0.87752      5.52633      6.60824         0.001158     -0.000836     -0.002179
      0.80044      1.11779      3.09246         0.002944      0.001618     -0.009278
      0.86483     -1.86573      9.84283         0.002635     -0.000821      0.000110
      0.91481      1.47199      6.65787         0.002107      0.000003      0.008450
      1.55353     -4.91537      9.80899         0.001964      0.000182      0.000491
      1.91793     -1.10006      7.56759         0.000345     -0.002038     -0.001555
      1.93210     -0.53516      4.84775        -0.006323      0.004795     -0.000278
     -2.11492      1.01659     12.22656         0.000668     -0.000872      0.000977
     -5.83106     -1.32052      7.21997         0.000448     -0.000104      0.000204
     -1.68151      6.00083      7.16074         0.002012     -0.002487      0.002708
      3.41218      1.21823      3.51930         0.001838     -0.001248      0.002055
      3.73912      0.89116      6.56779         0.002003     -0.001925     -0.000809
      4.57417      3.38286      6.99637         0.000179     -0.000591     -0.000002
     -4.59757     -1.82768      8.15094        -0.000570      0.000225      0.002002
     -1.84782     -0.26865      8.20841        -0.000041      0.000790      0.002217
     -1.84611     -0.32968     11.35924         0.001197     -0.000002     -0.000178
     -0.64612      5.02891      6.36318         0.001521     -0.001462     -0.000240
     -0.59583      1.97060      6.46886         0.004421     -0.003172      0.002337
     -0.55173      1.98043      3.34485         0.004857     -0.001628     -0.002536
      0.73350     -1.93962      8.23300         0.000680     -0.000970      0.000519
      0.76681     -1.94422     11.44924         0.001377     -0.001011     -0.000119
      0.92651     -4.99073      8.31830         0.002177     -0.000587      0.001233
      2.13062      0.27449      3.36015         0.001800      0.001635     -0.002356
      4.97562      1.88145      6.45373         0.001864     -0.000835      0.000203
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28545985 eV

  ML energy  without entropy=     -320.28545985  ML energy(sigma->0) =     -320.28545985

      MLFF:  cpu time      0.0109: real time      0.0126
     LOOP+:  cpu time      0.0109: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.41064704 E(eV): -.32028546E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1383  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76394   -14.66225   -11.99508     0.21525    -0.36382     0.21164
  in kB     -27.40852   -29.19736   -23.88614     0.42864    -0.72449     0.42145
  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.   -27.408     -29.197     -23.886       0.429      -0.724       0.421
  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)
 -----------------------------------------------------------------------------------
      2.15612      0.27561      6.57509         0.002355     -0.000262      0.002150
     -4.29436      2.26725      9.09912        -0.001241     -0.011508     -0.009118
      1.00453     -1.69835      4.82740        -0.024541      0.019315     -0.001248
      0.01558     -1.34943      5.15671        -0.005114      0.009675     -0.002143
      0.96197     -2.11584      3.81458        -0.006018      0.003817     -0.000006
      1.41027     -2.43991      5.52482        -0.010207      0.003781      0.000984
     -1.08021      5.12433      4.80820        -0.001580      0.000890      0.000576
     -4.19071     -3.36773      7.79839        -0.000264      0.000281      0.001337
     -3.33282     -0.84792      7.90169        -0.000111      0.000027      0.002296
     -1.67964      0.09252      9.79363         0.000573      0.002454      0.000589
     -1.71540      1.33437      2.43144         0.000271     -0.000104      0.001296
     -1.66130      1.08656      7.33723        -0.000101     -0.001340     -0.001454
     -1.02880      1.88258      4.89186         0.008767     -0.006957     -0.000144
     -0.79285      3.52648      6.95058         0.000526     -0.001378     -0.002303
     -0.74318     -1.38199      7.77275        -0.000110     -0.000324      0.002948
     -0.51433     -1.06212     11.93674         0.000572     -0.000686     -0.000853
     -4.58101      1.47722      9.87953         0.005930     -0.005636      0.000838
      0.78068     -3.49295      7.71664        -0.000981     -0.000730      0.000290
      0.87754      5.52632      6.60821         0.001157     -0.000833     -0.002177
      0.80049      1.11782      3.09231         0.002947      0.001623     -0.009288
      0.86487     -1.86574      9.84283         0.002637     -0.000819      0.000109
      0.91484      1.47199      6.65800         0.002109      0.000005      0.008457
      1.55356     -4.91537      9.80900         0.001966      0.000181      0.000491
      1.91794     -1.10009      7.56757         0.000347     -0.002039     -0.001557
      1.93200     -0.53508      4.84775        -0.006338      0.004803     -0.000279
     -2.11491      1.01658     12.22658         0.000671     -0.000870      0.000977
     -5.83105     -1.32052      7.21997         0.000447     -0.000103      0.000205
     -1.68148      6.00079      7.16078         0.002011     -0.002490      0.002712
      3.41221      1.21821      3.51933         0.001840     -0.001249      0.002054
      3.73915      0.89113      6.56778         0.002002     -0.001925     -0.000812
      4.57417      3.38285      6.99637         0.000179     -0.000591     -0.000004
     -4.59758     -1.82768      8.15095        -0.000570      0.000227      0.002003
     -1.84782     -0.26864      8.20843        -0.000040      0.000790      0.002215
     -1.84610     -0.32968     11.35924         0.001196      0.000000     -0.000179
     -0.64610      5.02890      6.36318         0.001521     -0.001459     -0.000239
     -0.59580      1.97057      6.46888         0.004424     -0.003171      0.002339
     -0.55169      1.98042      3.34483         0.004860     -0.001629     -0.002538
      0.73351     -1.93963      8.23300         0.000684     -0.000969      0.000519
      0.76682     -1.94423     11.44924         0.001378     -0.001010     -0.000120
      0.92653     -4.99074      8.31831         0.002180     -0.000588      0.001235
      2.13063      0.27451      3.36013         0.001798      0.001638     -0.002359
      4.97563      1.88145      6.45373         0.001864     -0.000835      0.000203
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28551860 eV

  ML energy  without entropy=     -320.28551860  ML energy(sigma->0) =     -320.28551860

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.41228984 E(eV): -.32028552E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1384  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76285   -14.66126   -11.99360     0.21460    -0.36349     0.21107
  in kB     -27.40636   -29.19538   -23.88319     0.42735    -0.72383     0.42032
  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.   -27.406     -29.195     -23.883       0.427      -0.724       0.420
  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)
 -----------------------------------------------------------------------------------
      2.15614      0.27561      6.57511         0.002353     -0.000261      0.002150
     -4.29438      2.26701      9.09893        -0.001260     -0.011514     -0.009100
      1.00402     -1.69795      4.82737        -0.024534      0.019316     -0.001250
      0.01516     -1.34862      5.15653        -0.005111      0.009670     -0.002143
      0.96147     -2.11552      3.81458        -0.006014      0.003817     -0.000006
      1.40942     -2.43959      5.52490        -0.010204      0.003785      0.000984
     -1.08023      5.12434      4.80821        -0.001579      0.000897      0.000576
     -4.19072     -3.36773      7.79841        -0.000267      0.000282      0.001339
     -3.33282     -0.84791      7.90172        -0.000109      0.000024      0.002292
     -1.67963      0.09256      9.79363         0.000570      0.002455      0.000588
     -1.71539      1.33437      2.43146         0.000271     -0.000105      0.001298
     -1.66130      1.08654      7.33721        -0.000101     -0.001339     -0.001455
     -1.02866      1.88247      4.89186         0.008775     -0.006962     -0.000144
     -0.79284      3.52646      6.95055         0.000525     -0.001378     -0.002307
     -0.74318     -1.38199      7.77279        -0.000107     -0.000322      0.002947
     -0.51432     -1.06213     11.93673         0.000571     -0.000686     -0.000855
     -4.58092      1.47713      9.87955         0.005915     -0.005664      0.000838
      0.78067     -3.49296      7.71664        -0.000979     -0.000730      0.000292
      0.87756      5.52631      6.60817         0.001156     -0.000830     -0.002174
      0.80054      1.11784      3.09217         0.002950      0.001628     -0.009299
      0.86491     -1.86575      9.84284         0.002640     -0.000817      0.000109
      0.91487      1.47199      6.65813         0.002111      0.000008      0.008464
      1.55359     -4.91536      9.80901         0.001967      0.000179      0.000492
      1.91794     -1.10013      7.56754         0.000349     -0.002040     -0.001559
      1.93191     -0.53501      4.84774        -0.006353      0.004810     -0.000279
     -2.11490      1.01656     12.22659         0.000674     -0.000869      0.000976
     -5.83105     -1.32052      7.21997         0.000447     -0.000101      0.000206
     -1.68145      6.00075      7.16082         0.002010     -0.002494      0.002717
      3.41223      1.21819      3.51936         0.001842     -0.001251      0.002053
      3.73919      0.89110      6.56777         0.002002     -0.001924     -0.000814
      4.57417      3.38284      6.99637         0.000180     -0.000591     -0.000006
     -4.59758     -1.82768      8.15097        -0.000570      0.000230      0.002003
     -1.84782     -0.26864      8.20845        -0.000038      0.000790      0.002213
     -1.84609     -0.32968     11.35924         0.001196      0.000002     -0.000180
     -0.64609      5.02889      6.36318         0.001521     -0.001456     -0.000238
     -0.59576      1.97054      6.46890         0.004428     -0.003171      0.002340
     -0.55165      1.98040      3.34481         0.004863     -0.001630     -0.002540
      0.73352     -1.93964      8.23301         0.000688     -0.000969      0.000518
      0.76683     -1.94424     11.44924         0.001379     -0.001008     -0.000121
      0.92655     -4.99074      8.31832         0.002181     -0.000588      0.001234
      2.13065      0.27452      3.36011         0.001796      0.001642     -0.002362
      4.97565      1.88144      6.45373         0.001865     -0.000835      0.000203
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28557735 eV

  ML energy  without entropy=     -320.28557735  ML energy(sigma->0) =     -320.28557735

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.41393262 E(eV): -.32028558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1385  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76177   -14.66027   -11.99213     0.21395    -0.36315     0.21050
  in kB     -27.40420   -29.19341   -23.88027     0.42605    -0.72315     0.41918
  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.   -27.404     -29.193     -23.880       0.426      -0.723       0.419
  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)
 -----------------------------------------------------------------------------------
      2.15616      0.27560      6.57513         0.002351     -0.000259      0.002149
     -4.29440      2.26678      9.09874        -0.001280     -0.011518     -0.009082
      1.00351     -1.69755      4.82735        -0.024526      0.019318     -0.001253
      0.01473     -1.34782      5.15636        -0.005109      0.009666     -0.002146
      0.96097     -2.11520      3.81457        -0.006010      0.003816     -0.000006
      1.40857     -2.43928      5.52498        -0.010201      0.003788      0.000984
     -1.08025      5.12435      4.80822        -0.001577      0.000904      0.000577
     -4.19072     -3.36773      7.79843        -0.000270      0.000282      0.001342
     -3.33282     -0.84791      7.90176        -0.000106      0.000022      0.002289
     -1.67962      0.09260      9.79364         0.000568      0.002456      0.000587
     -1.71539      1.33437      2.43148         0.000270     -0.000105      0.001300
     -1.66130      1.08652      7.33718        -0.000100     -0.001339     -0.001456
     -1.02853      1.88237      4.89186         0.008783     -0.006968     -0.000144
     -0.79283      3.52644      6.95051         0.000525     -0.001378     -0.002310
     -0.74319     -1.38200      7.77284        -0.000104     -0.000320      0.002946
     -0.51431     -1.06215     11.93672         0.000571     -0.000686     -0.000857
     -4.58082      1.47704      9.87956         0.005900     -0.005692      0.000838
      0.78065     -3.49297      7.71665        -0.000978     -0.000730      0.000293
      0.87758      5.52629      6.60814         0.001155     -0.000828     -0.002172
      0.80058      1.11787      3.09202         0.002952      0.001633     -0.009309
      0.86495     -1.86577      9.84284         0.002643     -0.000815      0.000109
      0.91491      1.47199      6.65826         0.002113      0.000011      0.008471
      1.55362     -4.91536      9.80902         0.001969      0.000177      0.000493
      1.91795     -1.10016      7.56752         0.000351     -0.002041     -0.001561
      1.93181     -0.53493      4.84774        -0.006368      0.004817     -0.000280
     -2.11489      1.01655     12.22661         0.000676     -0.000867      0.000976
     -5.83104     -1.32052      7.21998         0.000446     -0.000100      0.000207
     -1.68142      6.00071      7.16087         0.002009     -0.002497      0.002722
      3.41226      1.21817      3.51939         0.001843     -0.001252      0.002053
      3.73922      0.89107      6.56775         0.002001     -0.001924     -0.000816
      4.57418      3.38283      6.99637         0.000180     -0.000591     -0.000008
     -4.59759     -1.82767      8.15099        -0.000570      0.000233      0.002004
     -1.84782     -0.26863      8.20847        -0.000037      0.000790      0.002211
     -1.84608     -0.32968     11.35924         0.001196      0.000004     -0.000182
     -0.64608      5.02887      6.36318         0.001520     -0.001453     -0.000238
     -0.59572      1.97052      6.46892         0.004433     -0.003170      0.002342
     -0.55160      1.98039      3.34479         0.004866     -0.001630     -0.002542
      0.73352     -1.93965      8.23301         0.000692     -0.000968      0.000518
      0.76685     -1.94425     11.44924         0.001380     -0.001007     -0.000122
      0.92657     -4.99075      8.31833         0.002184     -0.000589      0.001235
      2.13066      0.27453      3.36009         0.001794      0.001645     -0.002365
      4.97567      1.88143      6.45373         0.001866     -0.000836      0.000203
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28563610 eV

  ML energy  without entropy=     -320.28563610  ML energy(sigma->0) =     -320.28563610

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.41557536 E(eV): -.32028564E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1386  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.76069   -14.65928   -11.99067     0.21330    -0.36281     0.20993
  in kB     -27.40205   -29.19144   -23.87736     0.42475    -0.72248     0.41803
  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.   -27.402     -29.191     -23.877       0.425      -0.722       0.418
  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)
 -----------------------------------------------------------------------------------
      2.15618      0.27560      6.57515         0.002348     -0.000257      0.002149
     -4.29443      2.26654      9.09855        -0.001300     -0.011523     -0.009064
      1.00300     -1.69715      4.82732        -0.024519      0.019320     -0.001256
      0.01430     -1.34701      5.15618        -0.005107      0.009662     -0.002148
      0.96046     -2.11489      3.81457        -0.006006      0.003816     -0.000006
      1.40772     -2.43897      5.52506        -0.010197      0.003791      0.000984
     -1.08028      5.12437      4.80822        -0.001576      0.000910      0.000577
     -4.19073     -3.36772      7.79845        -0.000274      0.000283      0.001344
     -3.33282     -0.84791      7.90180        -0.000104      0.000020      0.002285
     -1.67961      0.09263      9.79365         0.000565      0.002457      0.000586
     -1.71538      1.33437      2.43150         0.000269     -0.000106      0.001302
     -1.66130      1.08650      7.33716        -0.000100     -0.001338     -0.001457
     -1.02839      1.88226      4.89185         0.008791     -0.006973     -0.000144
     -0.79282      3.52642      6.95048         0.000524     -0.001377     -0.002314
     -0.74319     -1.38200      7.77289        -0.000101     -0.000319      0.002945
     -0.51430     -1.06216     11.93670         0.000571     -0.000686     -0.000858
     -4.58073      1.47696      9.87957         0.005885     -0.005719      0.000838
      0.78064     -3.49299      7.71665        -0.000976     -0.000731      0.000295
      0.87760      5.52628      6.60811         0.001154     -0.000825     -0.002169
      0.80063      1.11789      3.09188         0.002955      0.001639     -0.009320
      0.86500     -1.86578      9.84284         0.002645     -0.000813      0.000108
      0.91494      1.47199      6.65839         0.002114      0.000014      0.008479
      1.55365     -4.91536      9.80903         0.001971      0.000176      0.000493
      1.91795     -1.10019      7.56749         0.000353     -0.002042     -0.001563
      1.93171     -0.53486      4.84773        -0.006384      0.004824     -0.000280
     -2.11488      1.01653     12.22662         0.000679     -0.000866      0.000976
     -5.83103     -1.32052      7.21998         0.000446     -0.000098      0.000207
     -1.68138      6.00067      7.16091         0.002008     -0.002501      0.002727
      3.41229      1.21815      3.51943         0.001845     -0.001254      0.002052
      3.73925      0.89104      6.56774         0.002001     -0.001924     -0.000818
      4.57418      3.38282      6.99637         0.000181     -0.000591     -0.000009
     -4.59759     -1.82767      8.15101        -0.000569      0.000236      0.002004
     -1.84782     -0.26862      8.20849        -0.000035      0.000791      0.002208
     -1.84607     -0.32968     11.35924         0.001196      0.000006     -0.000183
     -0.64606      5.02886      6.36318         0.001520     -0.001451     -0.000237
     -0.59568      1.97049      6.46894         0.004437     -0.003170      0.002344
     -0.55156      1.98037      3.34476         0.004869     -0.001631     -0.002544
      0.73353     -1.93965      8.23302         0.000695     -0.000967      0.000518
      0.76686     -1.94425     11.44924         0.001381     -0.001006     -0.000123
      0.92659     -4.99076      8.31834         0.002187     -0.000590      0.001237
      2.13068      0.27455      3.36007         0.001791      0.001649     -0.002367
      4.97568      1.88142      6.45373         0.001866     -0.000836      0.000203
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28569486 eV

  ML energy  without entropy=     -320.28569486  ML energy(sigma->0) =     -320.28569486

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.41721806 E(eV): -.32028569E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1387  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75961   -14.65829   -11.98920     0.21265    -0.36248     0.20935
  in kB     -27.39990   -29.18947   -23.87444     0.42345    -0.72181     0.41689
  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.   -27.400     -29.189     -23.874       0.423      -0.722       0.417
  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)
 -----------------------------------------------------------------------------------
      2.15620      0.27560      6.57517         0.002346     -0.000256      0.002149
     -4.29445      2.26630      9.09836        -0.001320     -0.011527     -0.009045
      1.00249     -1.69675      4.82729        -0.024511      0.019321     -0.001259
      0.01388     -1.34621      5.15600        -0.005105      0.009658     -0.002151
      0.95996     -2.11457      3.81457        -0.006003      0.003815     -0.000007
      1.40687     -2.43865      5.52514        -0.010193      0.003795      0.000984
     -1.08030      5.12438      4.80823        -0.001574      0.000917      0.000578
     -4.19073     -3.36772      7.79847        -0.000277      0.000284      0.001346
     -3.33282     -0.84791      7.90183        -0.000102      0.000018      0.002281
     -1.67960      0.09267      9.79366         0.000563      0.002457      0.000585
     -1.71538      1.33437      2.43152         0.000268     -0.000107      0.001304
     -1.66131      1.08648      7.33714        -0.000100     -0.001337     -0.001458
     -1.02826      1.88215      4.89185         0.008798     -0.006978     -0.000144
     -0.79282      3.52640      6.95044         0.000523     -0.001377     -0.002317
     -0.74319     -1.38201      7.77293        -0.000098     -0.000317      0.002944
     -0.51429     -1.06217     11.93669         0.000570     -0.000686     -0.000860
     -4.58064      1.47687      9.87959         0.005870     -0.005747      0.000838
      0.78062     -3.49300      7.71666        -0.000974     -0.000731      0.000297
      0.87761      5.52627      6.60807         0.001153     -0.000822     -0.002167
      0.80067      1.11792      3.09174         0.002958      0.001644     -0.009330
      0.86504     -1.86579      9.84284         0.002648     -0.000811      0.000108
      0.91497      1.47199      6.65852         0.002116      0.000016      0.008486
      1.55368     -4.91535      9.80903         0.001972      0.000174      0.000493
      1.91796     -1.10022      7.56747         0.000356     -0.002043     -0.001565
      1.93161     -0.53478      4.84773        -0.006399      0.004831     -0.000281
     -2.11487      1.01652     12.22664         0.000682     -0.000864      0.000976
     -5.83102     -1.32052      7.21998         0.000445     -0.000097      0.000208
     -1.68135      6.00063      7.16095         0.002007     -0.002504      0.002731
      3.41232      1.21813      3.51946         0.001846     -0.001256      0.002051
      3.73928      0.89101      6.56773         0.002000     -0.001923     -0.000820
      4.57418      3.38281      6.99637         0.000181     -0.000590     -0.000011
     -4.59760     -1.82767      8.15103        -0.000569      0.000239      0.002005
     -1.84782     -0.26862      8.20851        -0.000033      0.000791      0.002206
     -1.84606     -0.32968     11.35923         0.001196      0.000008     -0.000185
     -0.64605      5.02885      6.36317         0.001520     -0.001448     -0.000236
     -0.59564      1.97046      6.46896         0.004442     -0.003169      0.002346
     -0.55152      1.98036      3.34474         0.004871     -0.001632     -0.002546
      0.73353     -1.93966      8.23302         0.000699     -0.000966      0.000517
      0.76687     -1.94426     11.44924         0.001382     -0.001005     -0.000124
      0.92661     -4.99076      8.31835         0.002189     -0.000592      0.001238
      2.13070      0.27456      3.36005         0.001789      0.001652     -0.002370
      4.97570      1.88142      6.45373         0.001867     -0.000837      0.000203
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28575362 eV

  ML energy  without entropy=     -320.28575362  ML energy(sigma->0) =     -320.28575362

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.41886074 E(eV): -.32028575E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1388  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75852   -14.65726   -11.98774     0.21197    -0.36214     0.20879
  in kB     -27.39773   -29.18743   -23.87153     0.42210    -0.72115     0.41576
  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.   -27.398     -29.187     -23.872       0.422      -0.721       0.416
  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)
 -----------------------------------------------------------------------------------
      2.15623      0.27560      6.57519         0.002344     -0.000254      0.002149
     -4.29448      2.26606      9.09817        -0.001340     -0.011531     -0.009026
      1.00198     -1.69635      4.82727        -0.024502      0.019322     -0.001261
      0.01345     -1.34540      5.15582        -0.005104      0.009653     -0.002153
      0.95946     -2.11425      3.81457        -0.005999      0.003815     -0.000007
      1.40602     -2.43834      5.52523        -0.010184      0.003791      0.000985
     -1.08033      5.12439      4.80824        -0.001572      0.000924      0.000578
     -4.19073     -3.36771      7.79849        -0.000281      0.000285      0.001348
     -3.33283     -0.84791      7.90187        -0.000100      0.000015      0.002277
     -1.67959      0.09271      9.79367         0.000561      0.002458      0.000584
     -1.71538      1.33437      2.43154         0.000267     -0.000108      0.001306
     -1.66131      1.08646      7.33712        -0.000099     -0.001336     -0.001459
     -1.02812      1.88204      4.89185         0.008802     -0.006975     -0.000145
     -0.79281      3.52637      6.95040         0.000522     -0.001377     -0.002321
     -0.74319     -1.38201      7.77298        -0.000095     -0.000315      0.002944
     -0.51428     -1.06218     11.93668         0.000570     -0.000686     -0.000862
     -4.58054      1.47678      9.87960         0.005855     -0.005774      0.000838
      0.78060     -3.49301      7.71666        -0.000973     -0.000731      0.000298
      0.87763      5.52626      6.60804         0.001152     -0.000820     -0.002164
      0.80072      1.11794      3.09159         0.002961      0.001649     -0.009341
      0.86508     -1.86580      9.84284         0.002650     -0.000809      0.000108
      0.91501      1.47199      6.65865         0.002117      0.000019      0.008493
      1.55372     -4.91535      9.80904         0.001974      0.000172      0.000494
      1.91797     -1.10025      7.56744         0.000358     -0.002044     -0.001567
      1.93151     -0.53471      4.84773        -0.006415      0.004838     -0.000281
     -2.11486      1.01651     12.22665         0.000684     -0.000862      0.000975
     -5.83102     -1.32053      7.21998         0.000444     -0.000096      0.000209
     -1.68132      6.00060      7.16099         0.002006     -0.002508      0.002736
      3.41235      1.21811      3.51949         0.001848     -0.001257      0.002051
      3.73931      0.89098      6.56771         0.002000     -0.001923     -0.000823
      4.57418      3.38280      6.99637         0.000181     -0.000590     -0.000013
     -4.59760     -1.82767      8.15104        -0.000569      0.000242      0.002006
     -1.84782     -0.26861      8.20853        -0.000032      0.000791      0.002204
     -1.84604     -0.32968     11.35923         0.001195      0.000010     -0.000186
     -0.64604      5.02883      6.36317         0.001520     -0.001445     -0.000235
     -0.59560      1.97043      6.46898         0.004446     -0.003169      0.002347
     -0.55147      1.98034      3.34472         0.004874     -0.001632     -0.002549
      0.73354     -1.93967      8.23303         0.000703     -0.000966      0.000517
      0.76688     -1.94427     11.44924         0.001383     -0.001004     -0.000125
      0.92663     -4.99077      8.31837         0.002192     -0.000593      0.001240
      2.13071      0.27458      3.36003         0.001786      0.001656     -0.002373
      4.97572      1.88141      6.45374         0.001867     -0.000838      0.000204
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28581238 eV

  ML energy  without entropy=     -320.28581238  ML energy(sigma->0) =     -320.28581238

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.42050338 E(eV): -.32028581E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1389  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75744   -14.65627   -11.98628     0.21131    -0.36181     0.20821
  in kB     -27.39559   -29.18544   -23.86862     0.42079    -0.72048     0.41462
  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.   -27.395     -29.185     -23.869       0.421      -0.720       0.415
  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)
 -----------------------------------------------------------------------------------
      2.15625      0.27559      6.57521         0.002341     -0.000253      0.002149
     -4.29451      2.26582      9.09798        -0.001360     -0.011534     -0.009007
      1.00147     -1.69595      4.82724        -0.024492      0.019320     -0.001261
      0.01303     -1.34460      5.15564        -0.005101      0.009648     -0.002155
      0.95896     -2.11393      3.81457        -0.005995      0.003814     -0.000008
      1.40517     -2.43802      5.52531        -0.010180      0.003796      0.000982
     -1.08035      5.12441      4.80825        -0.001571      0.000930      0.000579
     -4.19074     -3.36771      7.79851        -0.000284      0.000286      0.001350
     -3.33283     -0.84791      7.90190        -0.000097      0.000013      0.002274
     -1.67958      0.09275      9.79368         0.000558      0.002459      0.000583
     -1.71537      1.33436      2.43156         0.000266     -0.000108      0.001308
     -1.66131      1.08644      7.33709        -0.000099     -0.001335     -0.001460
     -1.02798      1.88193      4.89185         0.008809     -0.006979     -0.000145
     -0.79280      3.52635      6.95037         0.000521     -0.001376     -0.002324
     -0.74319     -1.38202      7.77302        -0.000092     -0.000313      0.002943
     -0.51427     -1.06219     11.93666         0.000570     -0.000686     -0.000864
     -4.58045      1.47669      9.87961         0.005840     -0.005801      0.000837
      0.78059     -3.49302      7.71667        -0.000971     -0.000731      0.000300
      0.87765      5.52624      6.60800         0.001151     -0.000817     -0.002162
      0.80077      1.11797      3.09145         0.002964      0.001655     -0.009351
      0.86512     -1.86582      9.84284         0.002653     -0.000807      0.000107
      0.91504      1.47199      6.65879         0.002118      0.000022      0.008501
      1.55375     -4.91535      9.80905         0.001975      0.000170      0.000494
      1.91797     -1.10029      7.56742         0.000360     -0.002045     -0.001569
      1.93141     -0.53463      4.84772        -0.006431      0.004845     -0.000282
     -2.11485      1.01649     12.22667         0.000687     -0.000861      0.000975
     -5.83101     -1.32053      7.21999         0.000444     -0.000094      0.000210
     -1.68129      6.00056      7.16103         0.002005     -0.002511      0.002741
      3.41238      1.21809      3.51952         0.001849     -0.001259      0.002050
      3.73934      0.89095      6.56770         0.001999     -0.001923     -0.000825
      4.57419      3.38279      6.99637         0.000181     -0.000589     -0.000014
     -4.59761     -1.82767      8.15106        -0.000569      0.000245      0.002006
     -1.84782     -0.26860      8.20855        -0.000030      0.000791      0.002201
     -1.84603     -0.32968     11.35923         0.001195      0.000012     -0.000187
     -0.64602      5.02882      6.36317         0.001520     -0.001442     -0.000235
     -0.59556      1.97040      6.46900         0.004451     -0.003168      0.002349
     -0.55143      1.98033      3.34470         0.004877     -0.001633     -0.002551
      0.73355     -1.93968      8.23303         0.000707     -0.000965      0.000516
      0.76689     -1.94428     11.44924         0.001384     -0.001003     -0.000126
      0.92665     -4.99077      8.31838         0.002194     -0.000594      0.001241
      2.13073      0.27459      3.36001         0.001783      0.001659     -0.002376
      4.97573      1.88140      6.45374         0.001868     -0.000838      0.000204
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28587113 eV

  ML energy  without entropy=     -320.28587113  ML energy(sigma->0) =     -320.28587113

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.42214596 E(eV): -.32028587E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1390  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75637   -14.65527   -11.98482     0.21065    -0.36147     0.20764
  in kB     -27.39345   -29.18345   -23.86571     0.41947    -0.71981     0.41349
  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.   -27.393     -29.183     -23.866       0.419      -0.720       0.413
  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)
 -----------------------------------------------------------------------------------
      2.15627      0.27559      6.57523         0.002339     -0.000251      0.002148
     -4.29453      2.26558      9.09779        -0.001380     -0.011537     -0.008988
      1.00096     -1.69554      4.82722        -0.024482      0.019317     -0.001261
      0.01260     -1.34379      5.15547        -0.005099      0.009643     -0.002157
      0.95846     -2.11362      3.81457        -0.005991      0.003814     -0.000008
      1.40433     -2.43771      5.52539        -0.010176      0.003801      0.000979
     -1.08038      5.12442      4.80826        -0.001569      0.000936      0.000579
     -4.19074     -3.36770      7.79853        -0.000287      0.000287      0.001351
     -3.33283     -0.84791      7.90194        -0.000095      0.000011      0.002270
     -1.67957      0.09279      9.79369         0.000556      0.002459      0.000582
     -1.71537      1.33436      2.43158         0.000265     -0.000109      0.001310
     -1.66131      1.08642      7.33707        -0.000098     -0.001334     -0.001460
     -1.02785      1.88182      4.89184         0.008816     -0.006982     -0.000145
     -0.79279      3.52633      6.95033         0.000521     -0.001376     -0.002327
     -0.74319     -1.38202      7.77307        -0.000089     -0.000311      0.002941
     -0.51426     -1.06220     11.93665         0.000570     -0.000686     -0.000866
     -4.58036      1.47661      9.87962         0.005825     -0.005829      0.000837
      0.78057     -3.49303      7.71667        -0.000969     -0.000731      0.000302
      0.87767      5.52623      6.60797         0.001150     -0.000814     -0.002159
      0.80081      1.11799      3.09130         0.002967      0.001660     -0.009362
      0.86516     -1.86583      9.84285         0.002655     -0.000804      0.000107
      0.91507      1.47199      6.65892         0.002119      0.000025      0.008508
      1.55378     -4.91535      9.80906         0.001977      0.000168      0.000494
      1.91798     -1.10032      7.56740         0.000362     -0.002046     -0.001571
      1.93132     -0.53456      4.84772        -0.006447      0.004852     -0.000282
     -2.11484      1.01648     12.22668         0.000689     -0.000859      0.000975
     -5.83100     -1.32053      7.21999         0.000443     -0.000093      0.000211
     -1.68126      6.00052      7.16108         0.002004     -0.002514      0.002746
      3.41241      1.21807      3.51955         0.001851     -0.001261      0.002050
      3.73937      0.89092      6.56769         0.001999     -0.001922     -0.000827
      4.57419      3.38278      6.99637         0.000181     -0.000589     -0.000015
     -4.59761     -1.82766      8.15108        -0.000569      0.000247      0.002007
     -1.84782     -0.26859      8.20857        -0.000028      0.000792      0.002199
     -1.84602     -0.32968     11.35923         0.001195      0.000014     -0.000189
     -0.64601      5.02881      6.36317         0.001519     -0.001439     -0.000234
     -0.59552      1.97037      6.46902         0.004456     -0.003167      0.002351
     -0.55139      1.98032      3.34467         0.004880     -0.001633     -0.002553
      0.73355     -1.93969      8.23303         0.000711     -0.000964      0.000516
      0.76691     -1.94429     11.44923         0.001385     -0.001002     -0.000127
      0.92666     -4.99078      8.31839         0.002197     -0.000596      0.001243
      2.13074      0.27461      3.35999         0.001781      0.001663     -0.002379
      4.97575      1.88139      6.45374         0.001868     -0.000839      0.000204
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28592989 eV

  ML energy  without entropy=     -320.28592989  ML energy(sigma->0) =     -320.28592989

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.42378849 E(eV): -.32028593E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1391  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75530   -14.65426   -11.98336     0.20998    -0.36114     0.20708
  in kB     -27.39132   -29.18145   -23.86281     0.41814    -0.71915     0.41236
  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.   -27.391     -29.181     -23.863       0.418      -0.719       0.412
  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)
 -----------------------------------------------------------------------------------
      2.15629      0.27559      6.57525         0.002337     -0.000250      0.002148
     -4.29456      2.26534      9.09760        -0.001400     -0.011540     -0.008968
      1.00045     -1.69514      4.82719        -0.024471      0.019314     -0.001262
      0.01217     -1.34299      5.15529        -0.005096      0.009637     -0.002159
      0.95796     -2.11330      3.81457        -0.005987      0.003814     -0.000008
      1.40348     -2.43739      5.52547        -0.010171      0.003805      0.000976
     -1.08040      5.12444      4.80827        -0.001567      0.000943      0.000580
     -4.19075     -3.36770      7.79855        -0.000291      0.000288      0.001353
     -3.33283     -0.84791      7.90197        -0.000093      0.000009      0.002266
     -1.67957      0.09283      9.79370         0.000554      0.002460      0.000581
     -1.71536      1.33436      2.43160         0.000263     -0.000110      0.001312
     -1.66131      1.08640      7.33705        -0.000098     -0.001333     -0.001461
     -1.02771      1.88172      4.89184         0.008822     -0.006983     -0.000145
     -0.79278      3.52631      6.95030         0.000520     -0.001375     -0.002330
     -0.74320     -1.38203      7.77312        -0.000085     -0.000309      0.002940
     -0.51426     -1.06221     11.93664         0.000569     -0.000686     -0.000867
     -4.58027      1.47652      9.87964         0.005809     -0.005856      0.000836
      0.78056     -3.49304      7.71668        -0.000968     -0.000732      0.000304
      0.87769      5.52622      6.60794         0.001149     -0.000812     -0.002157
      0.80086      1.11802      3.09115         0.002970      0.001666     -0.009373
      0.86520     -1.86584      9.84285         0.002658     -0.000802      0.000106
      0.91510      1.47199      6.65905         0.002121      0.000028      0.008516
      1.55381     -4.91534      9.80906         0.001979      0.000167      0.000495
      1.91798     -1.10035      7.56737         0.000364     -0.002047     -0.001573
      1.93122     -0.53448      4.84771        -0.006463      0.004859     -0.000282
     -2.11483      1.01647     12.22670         0.000692     -0.000858      0.000975
     -5.83100     -1.32053      7.21999         0.000443     -0.000092      0.000212
     -1.68123      6.00048      7.16112         0.002003     -0.002518      0.002751
      3.41243      1.21805      3.51959         0.001852     -0.001263      0.002049
      3.73940      0.89089      6.56768         0.001998     -0.001922     -0.000829
      4.57419      3.38277      6.99637         0.000180     -0.000588     -0.000017
     -4.59762     -1.82766      8.15110        -0.000569      0.000250      0.002007
     -1.84782     -0.26859      8.20859        -0.000027      0.000792      0.002196
     -1.84601     -0.32968     11.35923         0.001195      0.000016     -0.000190
     -0.64600      5.02880      6.36317         0.001519     -0.001436     -0.000233
     -0.59548      1.97035      6.46904         0.004460     -0.003166      0.002353
     -0.55134      1.98030      3.34465         0.004882     -0.001634     -0.002555
      0.73356     -1.93970      8.23304         0.000715     -0.000964      0.000515
      0.76692     -1.94430     11.44923         0.001386     -0.001001     -0.000128
      0.92668     -4.99078      8.31840         0.002199     -0.000597      0.001244
      2.13076      0.27462      3.35997         0.001778      0.001666     -0.002382
      4.97577      1.88139      6.45374         0.001869     -0.000840      0.000204
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28598864 eV

  ML energy  without entropy=     -320.28598864  ML energy(sigma->0) =     -320.28598864

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.42543098 E(eV): -.32028599E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1392  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75423   -14.65325   -11.98190     0.20931    -0.36081     0.20651
  in kB     -27.38918   -29.17944   -23.85991     0.41680    -0.71848     0.41123
  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.   -27.389     -29.179     -23.860       0.417      -0.718       0.411
  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)
 -----------------------------------------------------------------------------------
      2.15631      0.27559      6.57527         0.002334     -0.000248      0.002148
     -4.29458      2.26510      9.09741        -0.001420     -0.011542     -0.008948
      0.99994     -1.69474      4.82716        -0.024461      0.019311     -0.001264
      0.01175     -1.34218      5.15511        -0.005093      0.009631     -0.002160
      0.95746     -2.11298      3.81457        -0.005983      0.003813     -0.000008
      1.40263     -2.43708      5.52555        -0.010165      0.003807      0.000974
     -1.08043      5.12445      4.80828        -0.001566      0.000949      0.000580
     -4.19075     -3.36770      7.79857        -0.000294      0.000289      0.001355
     -3.33283     -0.84791      7.90201        -0.000090      0.000006      0.002262
     -1.67956      0.09286      9.79371         0.000551      0.002461      0.000580
     -1.71536      1.33436      2.43162         0.000262     -0.000110      0.001314
     -1.66131      1.08637      7.33703        -0.000097     -0.001332     -0.001462
     -1.02757      1.88161      4.89184         0.008829     -0.006985     -0.000145
     -0.79277      3.52629      6.95026         0.000519     -0.001374     -0.002333
     -0.74320     -1.38203      7.77316        -0.000082     -0.000308      0.002939
     -0.51425     -1.06222     11.93662         0.000569     -0.000686     -0.000869
     -4.58018      1.47643      9.87965         0.005794     -0.005883      0.000836
      0.78054     -3.49305      7.71668        -0.000966     -0.000732      0.000305
      0.87770      5.52620      6.60790         0.001148     -0.000809     -0.002154
      0.80090      1.11804      3.09101         0.002973      0.001671     -0.009383
      0.86524     -1.86585      9.84285         0.002661     -0.000800      0.000106
      0.91514      1.47199      6.65918         0.002122      0.000031      0.008523
      1.55384     -4.91534      9.80907         0.001980      0.000165      0.000495
      1.91799     -1.10038      7.56735         0.000366     -0.002049     -0.001576
      1.93112     -0.53441      4.84771        -0.006479      0.004866     -0.000282
     -2.11482      1.01645     12.22671         0.000695     -0.000857      0.000974
     -5.83099     -1.32053      7.22000         0.000442     -0.000090      0.000213
     -1.68120      6.00044      7.16116         0.002002     -0.002521      0.002755
      3.41246      1.21803      3.51962         0.001854     -0.001265      0.002049
      3.73944      0.89086      6.56766         0.001997     -0.001922     -0.000832
      4.57419      3.38276      6.99637         0.000179     -0.000588     -0.000018
     -4.59762     -1.82766      8.15111        -0.000569      0.000253      0.002008
     -1.84782     -0.26858      8.20861        -0.000025      0.000792      0.002194
     -1.84600     -0.32968     11.35923         0.001195      0.000017     -0.000191
     -0.64598      5.02878      6.36316         0.001519     -0.001433     -0.000233
     -0.59544      1.97032      6.46907         0.004464     -0.003165      0.002355
     -0.55130      1.98029      3.34463         0.004885     -0.001634     -0.002557
      0.73356     -1.93971      8.23304         0.000719     -0.000963      0.000514
      0.76693     -1.94431     11.44923         0.001387     -0.001000     -0.000129
      0.92670     -4.99079      8.31841         0.002202     -0.000599      0.001245
      2.13078      0.27464      3.35994         0.001775      0.001670     -0.002384
      4.97578      1.88138      6.45374         0.001869     -0.000840      0.000205
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28604739 eV

  ML energy  without entropy=     -320.28604739  ML energy(sigma->0) =     -320.28604739

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.42707343 E(eV): -.32028605E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1393  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75315   -14.65223   -11.98045     0.20863    -0.36048     0.20595
  in kB     -27.38705   -29.17741   -23.85701     0.41545    -0.71783     0.41011
  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.   -27.387     -29.177     -23.857       0.415      -0.718       0.410
  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)
 -----------------------------------------------------------------------------------
      2.15634      0.27558      6.57529         0.002332     -0.000247      0.002147
     -4.29461      2.26486      9.09722        -0.001440     -0.011544     -0.008928
      0.99943     -1.69434      4.82714        -0.024450      0.019310     -0.001268
      0.01132     -1.34138      5.15493        -0.005089      0.009625     -0.002161
      0.95696     -2.11266      3.81457        -0.005979      0.003813     -0.000008
      1.40178     -2.43676      5.52563        -0.010158      0.003807      0.000973
     -1.08045      5.12446      4.80829        -0.001564      0.000956      0.000581
     -4.19075     -3.36769      7.79859        -0.000297      0.000290      0.001356
     -3.33283     -0.84791      7.90205        -0.000088      0.000004      0.002258
     -1.67955      0.09290      9.79372         0.000549      0.002461      0.000579
     -1.71535      1.33436      2.43164         0.000261     -0.000111      0.001317
     -1.66132      1.08635      7.33700        -0.000097     -0.001332     -0.001463
     -1.02743      1.88150      4.89184         0.008834     -0.006985     -0.000145
     -0.79277      3.52627      6.95022         0.000518     -0.001374     -0.002336
     -0.74320     -1.38204      7.77321        -0.000079     -0.000306      0.002938
     -0.51424     -1.06223     11.93661         0.000568     -0.000686     -0.000871
     -4.58008      1.47634      9.87966         0.005778     -0.005910      0.000835
      0.78053     -3.49307      7.71668        -0.000964     -0.000732      0.000307
      0.87772      5.52619      6.60787         0.001147     -0.000806     -0.002152
      0.80095      1.11807      3.09086         0.002976      0.001677     -0.009394
      0.86528     -1.86587      9.84285         0.002663     -0.000798      0.000105
      0.91517      1.47199      6.65932         0.002123      0.000034      0.008530
      1.55387     -4.91534      9.80908         0.001982      0.000163      0.000496
      1.91799     -1.10041      7.56732         0.000369     -0.002050     -0.001578
      1.93102     -0.53433      4.84770        -0.006496      0.004873     -0.000283
     -2.11481      1.01644     12.22673         0.000697     -0.000855      0.000974
     -5.83098     -1.32053      7.22000         0.000441     -0.000089      0.000214
     -1.68116      6.00040      7.16120         0.002001     -0.002524      0.002760
      3.41249      1.21801      3.51965         0.001855     -0.001267      0.002048
      3.73947      0.89083      6.56765         0.001996     -0.001921     -0.000834
      4.57420      3.38275      6.99637         0.000179     -0.000587     -0.000019
     -4.59763     -1.82766      8.15113        -0.000569      0.000257      0.002008
     -1.84783     -0.26857      8.20863        -0.000023      0.000793      0.002191
     -1.84599     -0.32968     11.35922         0.001195      0.000019     -0.000193
     -0.64597      5.02877      6.36316         0.001519     -0.001430     -0.000232
     -0.59540      1.97029      6.46909         0.004468     -0.003164      0.002356
     -0.55126      1.98027      3.34461         0.004887     -0.001634     -0.002559
      0.73357     -1.93972      8.23305         0.000723     -0.000963      0.000514
      0.76694     -1.94432     11.44923         0.001388     -0.000998     -0.000130
      0.92672     -4.99079      8.31842         0.002204     -0.000600      0.001246
      2.13079      0.27465      3.35992         0.001773      0.001673     -0.002387
      4.97580      1.88137      6.45375         0.001870     -0.000841      0.000205
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28610613 eV

  ML energy  without entropy=     -320.28610613  ML energy(sigma->0) =     -320.28610613

      MLFF:  cpu time      0.0104: real time      0.0138
     LOOP+:  cpu time      0.0104: real time      0.0138

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.42871581 E(eV): -.32028611E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1394  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75209   -14.65122   -11.97899     0.20795    -0.36015     0.20538
  in kB     -27.38492   -29.17538   -23.85411     0.41409    -0.71717     0.40899
  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.   -27.385     -29.175     -23.854       0.414      -0.717       0.409
  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)
 -----------------------------------------------------------------------------------
      2.15636      0.27558      6.57531         0.002329     -0.000245      0.002147
     -4.29464      2.26462      9.09704        -0.001461     -0.011545     -0.008907
      0.99892     -1.69394      4.82711        -0.024439      0.019308     -0.001272
      0.01090     -1.34057      5.15475        -0.005086      0.009618     -0.002162
      0.95646     -2.11234      3.81457        -0.005975      0.003813     -0.000009
      1.40093     -2.43645      5.52572        -0.010150      0.003807      0.000972
     -1.08048      5.12448      4.80830        -0.001562      0.000962      0.000581
     -4.19076     -3.36769      7.79862        -0.000301      0.000290      0.001358
     -3.33284     -0.84791      7.90208        -0.000086      0.000002      0.002254
     -1.67954      0.09294      9.79373         0.000547      0.002462      0.000578
     -1.71535      1.33436      2.43166         0.000259     -0.000111      0.001319
     -1.66132      1.08633      7.33698        -0.000096     -0.001331     -0.001464
     -1.02730      1.88139      4.89184         0.008840     -0.006985     -0.000145
     -0.79276      3.52625      6.95019         0.000517     -0.001373     -0.002339
     -0.74320     -1.38204      7.77325        -0.000076     -0.000304      0.002937
     -0.51423     -1.06224     11.93660         0.000568     -0.000686     -0.000873
     -4.57999      1.47625      9.87968         0.005762     -0.005937      0.000834
      0.78051     -3.49308      7.71669        -0.000963     -0.000733      0.000309
      0.87774      5.52618      6.60783         0.001146     -0.000804     -0.002149
      0.80100      1.11810      3.09072         0.002978      0.001683     -0.009404
      0.86533     -1.86588      9.84285         0.002666     -0.000796      0.000104
      0.91520      1.47199      6.65945         0.002125      0.000037      0.008538
      1.55390     -4.91533      9.80909         0.001984      0.000161      0.000496
      1.91800     -1.10044      7.56730         0.000371     -0.002051     -0.001580
      1.93092     -0.53426      4.84770        -0.006512      0.004880     -0.000283
     -2.11480      1.01643     12.22675         0.000700     -0.000854      0.000974
     -5.83098     -1.32053      7.22000         0.000441     -0.000088      0.000215
     -1.68113      6.00036      7.16125         0.002000     -0.002527      0.002765
      3.41252      1.21799      3.51968         0.001856     -0.001269      0.002048
      3.73950      0.89080      6.56764         0.001995     -0.001921     -0.000836
      4.57420      3.38274      6.99637         0.000178     -0.000587     -0.000021
     -4.59763     -1.82766      8.15115        -0.000569      0.000260      0.002009
     -1.84783     -0.26857      8.20865        -0.000021      0.000793      0.002188
     -1.84598     -0.32968     11.35922         0.001195      0.000021     -0.000194
     -0.64596      5.02876      6.36316         0.001518     -0.001428     -0.000231
     -0.59536      1.97026      6.46911         0.004472     -0.003162      0.002358
     -0.55121      1.98026      3.34458         0.004889     -0.001634     -0.002562
      0.73358     -1.93972      8.23305         0.000727     -0.000963      0.000513
      0.76696     -1.94433     11.44923         0.001389     -0.000997     -0.000131
      0.92674     -4.99080      8.31843         0.002206     -0.000602      0.001247
      2.13081      0.27467      3.35990         0.001770      0.001676     -0.002389
      4.97581      1.88136      6.45375         0.001870     -0.000842      0.000206
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28616485 eV

  ML energy  without entropy=     -320.28616485  ML energy(sigma->0) =     -320.28616485

      MLFF:  cpu time      0.0122: real time      0.0872
     LOOP+:  cpu time      0.0122: real time      0.0872

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.43035812 E(eV): -.32028616E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1395  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.75099   -14.65020   -11.97753     0.20726    -0.35982     0.20481
  in kB     -27.38275   -29.17336   -23.85120     0.41273    -0.71651     0.40784
  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.   -27.383     -29.173     -23.851       0.413      -0.717       0.408
  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)
 -----------------------------------------------------------------------------------
      2.15638      0.27558      6.57533         0.002327     -0.000244      0.002147
     -4.29467      2.26438      9.09685        -0.001481     -0.011546     -0.008886
      0.99841     -1.69353      4.82709        -0.024426      0.019305     -0.001275
      0.01047     -1.33977      5.15457        -0.005083      0.009611     -0.002162
      0.95596     -2.11203      3.81457        -0.005971      0.003812     -0.000010
      1.40008     -2.43613      5.52580        -0.010147      0.003809      0.000973
     -1.08050      5.12449      4.80831        -0.001561      0.000969      0.000582
     -4.19076     -3.36768      7.79864        -0.000304      0.000292      0.001359
     -3.33284     -0.84791      7.90212        -0.000083     -0.000000      0.002250
     -1.67953      0.09298      9.79374         0.000545      0.002462      0.000577
     -1.71535      1.33435      2.43168         0.000258     -0.000112      0.001321
     -1.66132      1.08631      7.33696        -0.000096     -0.001330     -0.001465
     -1.02716      1.88128      4.89183         0.008846     -0.006985     -0.000145
     -0.79275      3.52622      6.95015         0.000516     -0.001372     -0.002342
     -0.74320     -1.38205      7.77330        -0.000073     -0.000302      0.002935
     -0.51422     -1.06225     11.93658         0.000568     -0.000686     -0.000875
     -4.57990      1.47616      9.87969         0.005747     -0.005964      0.000833
      0.78050     -3.49309      7.71669        -0.000961     -0.000733      0.000311
      0.87776      5.52616      6.60780         0.001146     -0.000801     -0.002146
      0.80104      1.11812      3.09057         0.002981      0.001688     -0.009415
      0.86537     -1.86589      9.84285         0.002668     -0.000793      0.000104
      0.91524      1.47199      6.65958         0.002127      0.000040      0.008545
      1.55393     -4.91533      9.80909         0.001986      0.000159      0.000497
      1.91800     -1.10048      7.56727         0.000373     -0.002052     -0.001583
      1.93082     -0.53418      4.84769        -0.006529      0.004887     -0.000283
     -2.11479      1.01641     12.22676         0.000702     -0.000852      0.000973
     -5.83097     -1.32054      7.22001         0.000440     -0.000086      0.000216
     -1.68110      6.00032      7.16129         0.001999     -0.002530      0.002769
      3.41255      1.21798      3.51971         0.001858     -0.001270      0.002048
      3.73953      0.89077      6.56763         0.001994     -0.001921     -0.000839
      4.57420      3.38274      6.99637         0.000180     -0.000588     -0.000024
     -4.59764     -1.82765      8.15117        -0.000569      0.000263      0.002009
     -1.84783     -0.26856      8.20867        -0.000019      0.000793      0.002186
     -1.84597     -0.32968     11.35922         0.001195      0.000023     -0.000195
     -0.64594      5.02874      6.36316         0.001518     -0.001425     -0.000230
     -0.59532      1.97023      6.46913         0.004476     -0.003161      0.002360
     -0.55117      1.98024      3.34456         0.004891     -0.001634     -0.002564
      0.73358     -1.93973      8.23306         0.000731     -0.000962      0.000512
      0.76697     -1.94434     11.44923         0.001390     -0.000996     -0.000132
      0.92676     -4.99080      8.31844         0.002208     -0.000603      0.001248
      2.13082      0.27468      3.35988         0.001767      0.001679     -0.002391
      4.97583      1.88136      6.45375         0.001871     -0.000842      0.000206
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28622358 eV

  ML energy  without entropy=     -320.28622358  ML energy(sigma->0) =     -320.28622358

      MLFF:  cpu time      0.0142: real time      0.0293
     LOOP+:  cpu time      0.0143: real time      0.0293

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.43200036 E(eV): -.32028622E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1396  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74993   -14.64918   -11.97608     0.20658    -0.35949     0.20425
  in kB     -27.38063   -29.17133   -23.84831     0.41137    -0.71586     0.40672
  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.   -27.380     -29.171     -23.848       0.411      -0.716       0.407
  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)
 -----------------------------------------------------------------------------------
      2.15640      0.27558      6.57535         0.002324     -0.000242      0.002146
     -4.29470      2.26414      9.09666        -0.001502     -0.011546     -0.008865
      0.99790     -1.69313      4.82706        -0.024413      0.019300     -0.001277
      0.01005     -1.33896      5.15439        -0.005080      0.009603     -0.002162
      0.95546     -2.11171      3.81457        -0.005967      0.003811     -0.000011
      1.39923     -2.43581      5.52588        -0.010140      0.003811      0.000970
     -1.08053      5.12451      4.80831        -0.001559      0.000975      0.000582
     -4.19077     -3.36768      7.79866        -0.000307      0.000293      0.001361
     -3.33284     -0.84791      7.90215        -0.000081     -0.000002      0.002246
     -1.67952      0.09302      9.79374         0.000542      0.002463      0.000575
     -1.71534      1.33435      2.43170         0.000257     -0.000112      0.001324
     -1.66132      1.08629      7.33693        -0.000095     -0.001329     -0.001466
     -1.02702      1.88117      4.89183         0.008852     -0.006986     -0.000145
     -0.79274      3.52620      6.95012         0.000515     -0.001371     -0.002345
     -0.74320     -1.38205      7.77335        -0.000070     -0.000300      0.002934
     -0.51421     -1.06226     11.93657         0.000567     -0.000686     -0.000876
     -4.57981      1.47607      9.87970         0.005731     -0.005991      0.000832
      0.78048     -3.49310      7.71670        -0.000960     -0.000734      0.000313
      0.87778      5.52615      6.60777         0.001145     -0.000798     -0.002144
      0.80109      1.11815      3.09043         0.002984      0.001694     -0.009425
      0.86541     -1.86591      9.84286         0.002671     -0.000791      0.000103
      0.91527      1.47199      6.65972         0.002128      0.000043      0.008553
      1.55396     -4.91533      9.80910         0.001987      0.000157      0.000498
      1.91801     -1.10051      7.56725         0.000375     -0.002053     -0.001585
      1.93071     -0.53411      4.84769        -0.006546      0.004894     -0.000283
     -2.11478      1.01640     12.22678         0.000705     -0.000851      0.000973
     -5.83096     -1.32054      7.22001         0.000439     -0.000085      0.000217
     -1.68107      6.00028      7.16133         0.001998     -0.002534      0.002774
      3.41258      1.21796      3.51975         0.001859     -0.001272      0.002047
      3.73956      0.89074      6.56761         0.001993     -0.001921     -0.000841
      4.57421      3.38273      6.99637         0.000179     -0.000587     -0.000025
     -4.59764     -1.82765      8.15119        -0.000569      0.000266      0.002010
     -1.84783     -0.26855      8.20869        -0.000018      0.000793      0.002183
     -1.84596     -0.32968     11.35922         0.001195      0.000025     -0.000197
     -0.64593      5.02873      6.36315         0.001518     -0.001422     -0.000230
     -0.59528      1.97021      6.46915         0.004480     -0.003159      0.002361
     -0.55113      1.98023      3.34454         0.004893     -0.001633     -0.002566
      0.73359     -1.93974      8.23306         0.000735     -0.000962      0.000511
      0.76698     -1.94434     11.44923         0.001391     -0.000995     -0.000133
      0.92678     -4.99081      8.31845         0.002210     -0.000605      0.001249
      2.13084      0.27470      3.35986         0.001764      0.001682     -0.002394
      4.97585      1.88135      6.45375         0.001871     -0.000843      0.000206
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28628229 eV

  ML energy  without entropy=     -320.28628229  ML energy(sigma->0) =     -320.28628229

      MLFF:  cpu time      0.0165: real time      0.0167
     LOOP+:  cpu time      0.0165: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.43364255 E(eV): -.32028628E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1397  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74887   -14.64816   -11.97463     0.20589    -0.35916     0.20368
  in kB     -27.37851   -29.16930   -23.84542     0.41000    -0.71520     0.40560
  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.   -27.378     -29.169     -23.845       0.410      -0.715       0.406
  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)
 -----------------------------------------------------------------------------------
      2.15642      0.27558      6.57537         0.002321     -0.000241      0.002146
     -4.29473      2.26390      9.09648        -0.001522     -0.011547     -0.008843
      0.99739     -1.69273      4.82703        -0.024399      0.019296     -0.001279
      0.00962     -1.33816      5.15421        -0.005077      0.009596     -0.002162
      0.95496     -2.11139      3.81457        -0.005963      0.003811     -0.000012
      1.39838     -2.43550      5.52596        -0.010134      0.003814      0.000967
     -1.08055      5.12452      4.80832        -0.001557      0.000982      0.000582
     -4.19077     -3.36767      7.79868        -0.000311      0.000294      0.001362
     -3.33284     -0.84791      7.90219        -0.000079     -0.000005      0.002242
     -1.67951      0.09306      9.79375         0.000540      0.002463      0.000574
     -1.71534      1.33435      2.43172         0.000256     -0.000113      0.001326
     -1.66132      1.08627      7.33691        -0.000094     -0.001328     -0.001467
     -1.02688      1.88106      4.89183         0.008859     -0.006987     -0.000145
     -0.79273      3.52618      6.95008         0.000514     -0.001371     -0.002347
     -0.74320     -1.38206      7.77339        -0.000066     -0.000298      0.002933
     -0.51420     -1.06227     11.93656         0.000567     -0.000686     -0.000878
     -4.57972      1.47598      9.87972         0.005715     -0.006018      0.000831
      0.78047     -3.49311      7.71670        -0.000958     -0.000734      0.000315
      0.87779      5.52614      6.60773         0.001144     -0.000796     -0.002141
      0.80114      1.11817      3.09028         0.002986      0.001700     -0.009436
      0.86545     -1.86592      9.84286         0.002673     -0.000789      0.000103
      0.91530      1.47200      6.65985         0.002130      0.000046      0.008560
      1.55399     -4.91533      9.80911         0.001989      0.000155      0.000498
      1.91802     -1.10054      7.56722         0.000377     -0.002055     -0.001587
      1.93061     -0.53403      4.84769        -0.006562      0.004901     -0.000284
     -2.11476      1.01639     12.22679         0.000707     -0.000850      0.000973
     -5.83096     -1.32054      7.22001         0.000438     -0.000084      0.000218
     -1.68104      6.00024      7.16138         0.001996     -0.002537      0.002779
      3.41261      1.21794      3.51978         0.001860     -0.001274      0.002047
      3.73959      0.89071      6.56760         0.001992     -0.001920     -0.000844
      4.57421      3.38272      6.99637         0.000178     -0.000587     -0.000026
     -4.59765     -1.82765      8.15120        -0.000569      0.000269      0.002010
     -1.84783     -0.26855      8.20871        -0.000016      0.000794      0.002180
     -1.84595     -0.32968     11.35922         0.001195      0.000027     -0.000198
     -0.64592      5.02872      6.36315         0.001518     -0.001419     -0.000229
     -0.59524      1.97018      6.46917         0.004483     -0.003157      0.002363
     -0.55108      1.98021      3.34451         0.004895     -0.001633     -0.002569
      0.73360     -1.93975      8.23307         0.000739     -0.000962      0.000511
      0.76699     -1.94435     11.44923         0.001392     -0.000994     -0.000134
      0.92680     -4.99081      8.31846         0.002212     -0.000606      0.001250
      2.13086      0.27471      3.35984         0.001760      0.001686     -0.002396
      4.97586      1.88134      6.45375         0.001871     -0.000844      0.000207
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28634099 eV

  ML energy  without entropy=     -320.28634099  ML energy(sigma->0) =     -320.28634099

      MLFF:  cpu time      0.0162: real time      0.0195
     LOOP+:  cpu time      0.0162: real time      0.0195

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.43528467 E(eV): -.32028634E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1398  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74781   -14.64714   -11.97318     0.20521    -0.35883     0.20312
  in kB     -27.37640   -29.16727   -23.84253     0.40863    -0.71455     0.40448
  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.   -27.376     -29.167     -23.843       0.409      -0.715       0.404
  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)
 -----------------------------------------------------------------------------------
      2.15644      0.27557      6.57539         0.002319     -0.000239      0.002145
     -4.29476      2.26366      9.09629        -0.001543     -0.011546     -0.008821
      0.99688     -1.69233      4.82701        -0.024386      0.019290     -0.001281
      0.00920     -1.33736      5.15403        -0.005074      0.009588     -0.002162
      0.95446     -2.11107      3.81457        -0.005959      0.003810     -0.000013
      1.39753     -2.43518      5.52604        -0.010127      0.003818      0.000965
     -1.08057      5.12454      4.80833        -0.001555      0.000989      0.000583
     -4.19078     -3.36767      7.79870        -0.000314      0.000295      0.001363
     -3.33284     -0.84791      7.90222        -0.000076     -0.000007      0.002238
     -1.67950      0.09309      9.79376         0.000538      0.002464      0.000573
     -1.71533      1.33435      2.43174         0.000254     -0.000113      0.001329
     -1.66132      1.08625      7.33689        -0.000094     -0.001327     -0.001468
     -1.02674      1.88095      4.89183         0.008866     -0.006988     -0.000145
     -0.79273      3.52616      6.95004         0.000513     -0.001370     -0.002350
     -0.74321     -1.38206      7.77344        -0.000063     -0.000296      0.002931
     -0.51419     -1.06228     11.93654         0.000567     -0.000686     -0.000880
     -4.57963      1.47588      9.87973         0.005699     -0.006045      0.000830
      0.78045     -3.49312      7.71671        -0.000956     -0.000734      0.000317
      0.87781      5.52613      6.60770         0.001143     -0.000793     -0.002138
      0.80118      1.11820      3.09013         0.002989      0.001706     -0.009446
      0.86549     -1.86593      9.84286         0.002676     -0.000787      0.000102
      0.91534      1.47200      6.65998         0.002131      0.000049      0.008567
      1.55402     -4.91532      9.80912         0.001991      0.000153      0.000499
      1.91802     -1.10057      7.56720         0.000380     -0.002056     -0.001589
      1.93051     -0.53395      4.84768        -0.006579      0.004907     -0.000284
     -2.11475      1.01637     12.22681         0.000710     -0.000848      0.000973
     -5.83095     -1.32054      7.22002         0.000438     -0.000082      0.000219
     -1.68101      6.00020      7.16142         0.001995     -0.002540      0.002783
      3.41264      1.21792      3.51981         0.001861     -0.001277      0.002047
      3.73962      0.89068      6.56759         0.001991     -0.001920     -0.000846
      4.57421      3.38271      6.99637         0.000177     -0.000587     -0.000028
     -4.59765     -1.82765      8.15122        -0.000569      0.000272      0.002010
     -1.84783     -0.26854      8.20873        -0.000014      0.000794      0.002177
     -1.84594     -0.32968     11.35922         0.001195      0.000028     -0.000200
     -0.64590      5.02871      6.36315         0.001518     -0.001416     -0.000229
     -0.59520      1.97015      6.46919         0.004487     -0.003155      0.002365
     -0.55104      1.98020      3.34449         0.004897     -0.001632     -0.002571
      0.73360     -1.93976      8.23307         0.000743     -0.000962      0.000510
      0.76701     -1.94436     11.44923         0.001393     -0.000992     -0.000135
      0.92682     -4.99082      8.31848         0.002214     -0.000608      0.001251
      2.13087      0.27473      3.35982         0.001757      0.001689     -0.002398
      4.97588      1.88133      6.45375         0.001871     -0.000844      0.000207
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28639969 eV

  ML energy  without entropy=     -320.28639969  ML energy(sigma->0) =     -320.28639969

      MLFF:  cpu time      0.0132: real time      0.0135
     LOOP+:  cpu time      0.0132: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.43692671 E(eV): -.32028640E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1399  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74675   -14.64612   -11.97173     0.20452    -0.35850     0.20256
  in kB     -27.37429   -29.16524   -23.83965     0.40726    -0.71390     0.40337
  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.   -27.374     -29.165     -23.840       0.407      -0.714       0.403
  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)
 -----------------------------------------------------------------------------------
      2.15647      0.27557      6.57541         0.002316     -0.000238      0.002145
     -4.29479      2.26342      9.09610        -0.001563     -0.011546     -0.008799
      0.99637     -1.69192      4.82698        -0.024372      0.019285     -0.001284
      0.00877     -1.33655      5.15385        -0.005070      0.009580     -0.002162
      0.95396     -2.11075      3.81457        -0.005955      0.003810     -0.000014
      1.39669     -2.43486      5.52612        -0.010120      0.003820      0.000962
     -1.08060      5.12455      4.80834        -0.001554      0.000996      0.000583
     -4.19078     -3.36766      7.79872        -0.000317      0.000296      0.001364
     -3.33284     -0.84791      7.90226        -0.000074     -0.000009      0.002234
     -1.67950      0.09313      9.79377         0.000536      0.002464      0.000572
     -1.71533      1.33435      2.43176         0.000253     -0.000114      0.001331
     -1.66132      1.08623      7.33687        -0.000093     -0.001326     -0.001469
     -1.02661      1.88084      4.89182         0.008873     -0.006989     -0.000145
     -0.79272      3.52614      6.95001         0.000512     -0.001369     -0.002352
     -0.74321     -1.38207      7.77348        -0.000060     -0.000294      0.002929
     -0.51418     -1.06230     11.93653         0.000566     -0.000686     -0.000882
     -4.57954      1.47579      9.87974         0.005682     -0.006072      0.000829
      0.78044     -3.49313      7.71671        -0.000955     -0.000735      0.000319
      0.87783      5.52611      6.60767         0.001142     -0.000790     -0.002136
      0.80123      1.11823      3.08998         0.002992      0.001711     -0.009456
      0.86553     -1.86594      9.84286         0.002678     -0.000784      0.000101
      0.91537      1.47200      6.66012         0.002132      0.000052      0.008574
      1.55405     -4.91532      9.80913         0.001993      0.000152      0.000499
      1.91803     -1.10061      7.56718         0.000382     -0.002058     -0.001592
      1.93041     -0.53388      4.84768        -0.006597      0.004914     -0.000285
     -2.11474      1.01636     12.22682         0.000712     -0.000847      0.000972
     -5.83094     -1.32054      7.22002         0.000437     -0.000081      0.000220
     -1.68098      6.00017      7.16146         0.001994     -0.002543      0.002788
      3.41267      1.21790      3.51984         0.001862     -0.001279      0.002047
      3.73965      0.89065      6.56757         0.001990     -0.001920     -0.000849
      4.57421      3.38270      6.99637         0.000176     -0.000586     -0.000029
     -4.59766     -1.82764      8.15124        -0.000569      0.000275      0.002010
     -1.84783     -0.26853      8.20875        -0.000012      0.000794      0.002174
     -1.84593     -0.32968     11.35921         0.001195      0.000030     -0.000201
     -0.64589      5.02869      6.36315         0.001518     -0.001413     -0.000228
     -0.59516      1.97012      6.46921         0.004491     -0.003153      0.002366
     -0.55100      1.98018      3.34447         0.004898     -0.001632     -0.002573
      0.73361     -1.93977      8.23308         0.000747     -0.000961      0.000509
      0.76702     -1.94437     11.44922         0.001394     -0.000991     -0.000136
      0.92684     -4.99082      8.31849         0.002216     -0.000610      0.001253
      2.13089      0.27474      3.35980         0.001753      0.001692     -0.002400
      4.97590      1.88133      6.45376         0.001871     -0.000845      0.000208
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28645837 eV

  ML energy  without entropy=     -320.28645837  ML energy(sigma->0) =     -320.28645837

      MLFF:  cpu time      0.0141: real time      0.0149
     LOOP+:  cpu time      0.0141: real time      0.0149

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.43856869 E(eV): -.32028646E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1400  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74569   -14.64510   -11.97029     0.20383    -0.35818     0.20200
  in kB     -27.37218   -29.16321   -23.83678     0.40588    -0.71325     0.40225
  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.   -27.372     -29.163     -23.837       0.406      -0.713       0.402
  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)
 -----------------------------------------------------------------------------------
      2.15649      0.27557      6.57543         0.002313     -0.000237      0.002144
     -4.29482      2.26318      9.09592        -0.001584     -0.011544     -0.008777
      0.99586     -1.69152      4.82695        -0.024359      0.019281     -0.001288
      0.00835     -1.33575      5.15367        -0.005066      0.009571     -0.002162
      0.95346     -2.11043      3.81457        -0.005951      0.003809     -0.000014
      1.39584     -2.43454      5.52620        -0.010113      0.003822      0.000961
     -1.08062      5.12457      4.80835        -0.001552      0.001002      0.000584
     -4.19079     -3.36766      7.79874        -0.000320      0.000297      0.001365
     -3.33285     -0.84791      7.90229        -0.000072     -0.000011      0.002230
     -1.67949      0.09317      9.79378         0.000534      0.002464      0.000571
     -1.71533      1.33435      2.43179         0.000251     -0.000114      0.001334
     -1.66133      1.08621      7.33684        -0.000093     -0.001325     -0.001470
     -1.02647      1.88073      4.89182         0.008880     -0.006991     -0.000145
     -0.79271      3.52612      6.94997         0.000511     -0.001368     -0.002354
     -0.74321     -1.38207      7.77353        -0.000057     -0.000292      0.002928
     -0.51418     -1.06231     11.93652         0.000566     -0.000686     -0.000884
     -4.57945      1.47570      9.87976         0.005666     -0.006098      0.000828
      0.78042     -3.49315      7.71672        -0.000953     -0.000735      0.000320
      0.87785      5.52610      6.60763         0.001141     -0.000788     -0.002133
      0.80128      1.11825      3.08984         0.002994      0.001717     -0.009466
      0.86557     -1.86596      9.84286         0.002681     -0.000782      0.000101
      0.91540      1.47200      6.66025         0.002133      0.000055      0.008581
      1.55409     -4.91532      9.80913         0.001994      0.000150      0.000500
      1.91803     -1.10064      7.56715         0.000384     -0.002059     -0.001594
      1.93031     -0.53380      4.84767        -0.006614      0.004921     -0.000285
     -2.11473      1.01635     12.22684         0.000715     -0.000845      0.000972
     -5.83093     -1.32054      7.22002         0.000436     -0.000080      0.000221
     -1.68094      6.00013      7.16151         0.001993     -0.002546      0.002793
      3.41270      1.21788      3.51987         0.001864     -0.001281      0.002047
      3.73969      0.89062      6.56756         0.001989     -0.001919     -0.000852
      4.57422      3.38269      6.99637         0.000175     -0.000586     -0.000031
     -4.59766     -1.82764      8.15126        -0.000568      0.000278      0.002011
     -1.84783     -0.26852      8.20877        -0.000010      0.000794      0.002171
     -1.84592     -0.32968     11.35921         0.001194      0.000032     -0.000203
     -0.64587      5.02868      6.36315         0.001518     -0.001411     -0.000227
     -0.59512      1.97009      6.46923         0.004495     -0.003151      0.002368
     -0.55095      1.98017      3.34445         0.004900     -0.001631     -0.002575
      0.73362     -1.93978      8.23308         0.000751     -0.000961      0.000508
      0.76703     -1.94438     11.44922         0.001395     -0.000990     -0.000138
      0.92686     -4.99083      8.31850         0.002218     -0.000611      0.001254
      2.13090      0.27476      3.35978         0.001750      0.001695     -0.002402
      4.97591      1.88132      6.45376         0.001871     -0.000846      0.000208
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28651703 eV

  ML energy  without entropy=     -320.28651703  ML energy(sigma->0) =     -320.28651703

      MLFF:  cpu time      0.0109: real time      0.0118
     LOOP+:  cpu time      0.0109: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.44021059 E(eV): -.32028652E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1401  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74463   -14.64408   -11.96884     0.20313    -0.35785     0.20144
  in kB     -27.37008   -29.16117   -23.83390     0.40450    -0.71260     0.40113
  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.   -27.370     -29.161     -23.834       0.404      -0.713       0.401
  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)
 -----------------------------------------------------------------------------------
      2.15651      0.27557      6.57545         0.002310     -0.000235      0.002144
     -4.29485      2.26294      9.09573        -0.001605     -0.011543     -0.008754
      0.99535     -1.69112      4.82693        -0.024346      0.019277     -0.001292
      0.00792     -1.33495      5.15349        -0.005062      0.009563     -0.002162
      0.95296     -2.11011      3.81456        -0.005947      0.003809     -0.000015
      1.39499     -2.43423      5.52629        -0.010105      0.003823      0.000959
     -1.08065      5.12458      4.80836        -0.001550      0.001009      0.000584
     -4.19079     -3.36765      7.79876        -0.000324      0.000298      0.001366
     -3.33285     -0.84791      7.90233        -0.000069     -0.000013      0.002226
     -1.67948      0.09321      9.79379         0.000531      0.002465      0.000570
     -1.71532      1.33434      2.43181         0.000250     -0.000115      0.001336
     -1.66133      1.08619      7.33682        -0.000092     -0.001324     -0.001471
     -1.02633      1.88062      4.89182         0.008888     -0.006993     -0.000145
     -0.79270      3.52609      6.94993         0.000510     -0.001367     -0.002357
     -0.74321     -1.38208      7.77358        -0.000053     -0.000290      0.002926
     -0.51417     -1.06232     11.93650         0.000566     -0.000686     -0.000885
     -4.57936      1.47560      9.87977         0.005650     -0.006125      0.000827
      0.78041     -3.49316      7.71672        -0.000952     -0.000736      0.000322
      0.87787      5.52609      6.60760         0.001140     -0.000785     -0.002130
      0.80132      1.11828      3.08969         0.002997      0.001723     -0.009477
      0.86562     -1.86597      9.84286         0.002684     -0.000780      0.000100
      0.91544      1.47200      6.66038         0.002135      0.000058      0.008589
      1.55412     -4.91532      9.80914         0.001996      0.000148      0.000501
      1.91804     -1.10067      7.56713         0.000386     -0.002061     -0.001597
      1.93021     -0.53372      4.84767        -0.006631      0.004928     -0.000286
     -2.11472      1.01633     12.22685         0.000717     -0.000844      0.000972
     -5.83093     -1.32054      7.22003         0.000435     -0.000078      0.000222
     -1.68091      6.00009      7.16155         0.001992     -0.002549      0.002797
      3.41272      1.21786      3.51991         0.001865     -0.001283      0.002047
      3.73972      0.89059      6.56755         0.001988     -0.001919     -0.000854
      4.57422      3.38268      6.99637         0.000174     -0.000586     -0.000032
     -4.59767     -1.82764      8.15128        -0.000568      0.000281      0.002011
     -1.84783     -0.26852      8.20879        -0.000008      0.000794      0.002168
     -1.84591     -0.32968     11.35921         0.001194      0.000034     -0.000204
     -0.64586      5.02867      6.36314         0.001517     -0.001408     -0.000227
     -0.59508      1.97006      6.46925         0.004498     -0.003148      0.002370
     -0.55091      1.98016      3.34442         0.004902     -0.001630     -0.002578
      0.73362     -1.93978      8.23309         0.000755     -0.000961      0.000507
      0.76704     -1.94439     11.44922         0.001396     -0.000989     -0.000139
      0.92688     -4.99083      8.31851         0.002220     -0.000613      0.001255
      2.13092      0.27477      3.35975         0.001746      0.001698     -0.002404
      4.97593      1.88131      6.45376         0.001870     -0.000847      0.000209
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28657569 eV

  ML energy  without entropy=     -320.28657569  ML energy(sigma->0) =     -320.28657569

      MLFF:  cpu time      0.0114: real time      0.0118
     LOOP+:  cpu time      0.0114: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.44185241 E(eV): -.32028658E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1402  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74358   -14.64305   -11.96740     0.20243    -0.35753     0.20088
  in kB     -27.36798   -29.15913   -23.83103     0.40311    -0.71195     0.40002
  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.   -27.368     -29.159     -23.831       0.403      -0.712       0.400
  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)
 -----------------------------------------------------------------------------------
      2.15653      0.27556      6.57547         0.002306     -0.000234      0.002143
     -4.29488      2.26270      9.09555        -0.001625     -0.011541     -0.008731
      0.99484     -1.69071      4.82690        -0.024332      0.019272     -0.001295
      0.00750     -1.33414      5.15331        -0.005059      0.009554     -0.002162
      0.95246     -2.10980      3.81456        -0.005943      0.003808     -0.000016
      1.39414     -2.43391      5.52637        -0.010096      0.003824      0.000958
     -1.08067      5.12460      4.80837        -0.001548      0.001016      0.000585
     -4.19080     -3.36765      7.79878        -0.000327      0.000299      0.001367
     -3.33285     -0.84791      7.90237        -0.000067     -0.000015      0.002222
     -1.67947      0.09325      9.79380         0.000529      0.002465      0.000568
     -1.71532      1.33434      2.43183         0.000248     -0.000115      0.001339
     -1.66133      1.08617      7.33680        -0.000091     -0.001323     -0.001472
     -1.02619      1.88051      4.89182         0.008895     -0.006994     -0.000144
     -0.79269      3.52607      6.94990         0.000509     -0.001366     -0.002359
     -0.74321     -1.38208      7.77362        -0.000050     -0.000288      0.002924
     -0.51416     -1.06233     11.93649         0.000565     -0.000686     -0.000887
     -4.57927      1.47551      9.87978         0.005633     -0.006151      0.000825
      0.78039     -3.49317      7.71673        -0.000950     -0.000736      0.000324
      0.87788      5.52608      6.60756         0.001139     -0.000782     -0.002128
      0.80137      1.11830      3.08954         0.002999      0.001729     -0.009487
      0.86566     -1.86598      9.84287         0.002686     -0.000777      0.000100
      0.91547      1.47200      6.66052         0.002136      0.000061      0.008596
      1.55415     -4.91531      9.80915         0.001998      0.000146      0.000501
      1.91804     -1.10070      7.56710         0.000389     -0.002062     -0.001599
      1.93010     -0.53365      4.84766        -0.006648      0.004935     -0.000287
     -2.11471      1.01632     12.22687         0.000720     -0.000843      0.000971
     -5.83092     -1.32055      7.22003         0.000434     -0.000077      0.000223
     -1.68088      6.00005      7.16159         0.001991     -0.002552      0.002802
      3.41275      1.21784      3.51994         0.001866     -0.001285      0.002047
      3.73975      0.89056      6.56753         0.001987     -0.001919     -0.000857
      4.57422      3.38267      6.99637         0.000173     -0.000585     -0.000034
     -4.59767     -1.82764      8.15129        -0.000568      0.000284      0.002011
     -1.84783     -0.26851      8.20881        -0.000006      0.000795      0.002165
     -1.84590     -0.32968     11.35921         0.001194      0.000036     -0.000206
     -0.64585      5.02865      6.36314         0.001517     -0.001405     -0.000226
     -0.59504      1.97004      6.46928         0.004502     -0.003146      0.002372
     -0.55087      1.98014      3.34440         0.004904     -0.001629     -0.002580
      0.73363     -1.93979      8.23309         0.000759     -0.000961      0.000506
      0.76705     -1.94440     11.44922         0.001396     -0.000988     -0.000140
      0.92690     -4.99084      8.31852         0.002222     -0.000615      0.001257
      2.13094      0.27479      3.35973         0.001742      0.001701     -0.002406
      4.97595      1.88130      6.45376         0.001870     -0.000848      0.000209
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28663433 eV

  ML energy  without entropy=     -320.28663433  ML energy(sigma->0) =     -320.28663433

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.44349414 E(eV): -.32028663E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1403  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74254   -14.64205   -11.96597     0.20175    -0.35721     0.20033
  in kB     -27.36592   -29.15713   -23.82818     0.40176    -0.71133     0.39893
  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.   -27.366     -29.157     -23.828       0.402      -0.711       0.399
  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)
 -----------------------------------------------------------------------------------
      2.15655      0.27556      6.57549         0.002303     -0.000232      0.002143
     -4.29491      2.26246      9.09536        -0.001646     -0.011538     -0.008708
      0.99433     -1.69031      4.82687        -0.024317      0.019266     -0.001298
      0.00707     -1.33334      5.15313        -0.005056      0.009545     -0.002162
      0.95196     -2.10948      3.81456        -0.005939      0.003807     -0.000017
      1.39329     -2.43359      5.52645        -0.010094      0.003832      0.000959
     -1.08070      5.12461      4.80838        -0.001547      0.001022      0.000585
     -4.19080     -3.36765      7.79881        -0.000330      0.000301      0.001368
     -3.33285     -0.84791      7.90240        -0.000064     -0.000017      0.002217
     -1.67946      0.09329      9.79381         0.000527      0.002465      0.000567
     -1.71531      1.33434      2.43185         0.000247     -0.000116      0.001341
     -1.66133      1.08615      7.33677        -0.000085     -0.001329     -0.001476
     -1.02605      1.88041      4.89181         0.008903     -0.006996     -0.000144
     -0.79269      3.52605      6.94986         0.000508     -0.001364     -0.002361
     -0.74321     -1.38209      7.77367        -0.000047     -0.000286      0.002923
     -0.51415     -1.06234     11.93647         0.000565     -0.000686     -0.000889
     -4.57918      1.47542      9.87979         0.005617     -0.006178      0.000824
      0.78038     -3.49318      7.71673        -0.000949     -0.000737      0.000326
      0.87790      5.52606      6.60753         0.001138     -0.000780     -0.002125
      0.80142      1.11833      3.08939         0.003002      0.001735     -0.009497
      0.86570     -1.86599      9.84287         0.002689     -0.000775      0.000099
      0.91550      1.47200      6.66065         0.002137      0.000064      0.008603
      1.55418     -4.91531      9.80916         0.001999      0.000144      0.000502
      1.91805     -1.10073      7.56708         0.000391     -0.002064     -0.001602
      1.93000     -0.53357      4.84766        -0.006666      0.004942     -0.000287
     -2.11470      1.01631     12.22688         0.000722     -0.000841      0.000971
     -5.83091     -1.32055      7.22003         0.000434     -0.000076      0.000224
     -1.68085      6.00001      7.16164         0.001990     -0.002555      0.002806
      3.41278      1.21782      3.51997         0.001867     -0.001287      0.002047
      3.73978      0.89053      6.56752         0.001985     -0.001918     -0.000860
      4.57423      3.38266      6.99637         0.000172     -0.000585     -0.000036
     -4.59768     -1.82764      8.15131        -0.000568      0.000288      0.002011
     -1.84783     -0.26850      8.20883        -0.000003      0.000795      0.002162
     -1.84588     -0.32968     11.35921         0.001194      0.000037     -0.000207
     -0.64583      5.02864      6.36314         0.001517     -0.001401     -0.000225
     -0.59500      1.97001      6.46930         0.004506     -0.003144      0.002374
     -0.55082      1.98013      3.34438         0.004906     -0.001628     -0.002582
      0.73363     -1.93980      8.23309         0.000763     -0.000961      0.000505
      0.76707     -1.94441     11.44922         0.001397     -0.000987     -0.000141
      0.92692     -4.99085      8.31853         0.002224     -0.000617      0.001259
      2.13095      0.27480      3.35971         0.001738      0.001704     -0.002408
      4.97596      1.88130      6.45376         0.001870     -0.000848      0.000210
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28669296 eV

  ML energy  without entropy=     -320.28669296  ML energy(sigma->0) =     -320.28669296

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.44513579 E(eV): -.32028669E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1404  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74149   -14.64102   -11.96453     0.20105    -0.35689     0.19977
  in kB     -27.36383   -29.15509   -23.82531     0.40036    -0.71069     0.39782
  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.   -27.364     -29.155     -23.825       0.400      -0.711       0.398
  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)
 -----------------------------------------------------------------------------------
      2.15657      0.27556      6.57551         0.002300     -0.000231      0.002142
     -4.29494      2.26221      9.09518        -0.001667     -0.011535     -0.008684
      0.99382     -1.68991      4.82685        -0.024303      0.019261     -0.001301
      0.00665     -1.33254      5.15295        -0.005053      0.009537     -0.002163
      0.95146     -2.10916      3.81456        -0.005934      0.003806     -0.000018
      1.39245     -2.43327      5.52653        -0.010085      0.003832      0.000958
     -1.08072      5.12463      4.80839        -0.001545      0.001029      0.000585
     -4.19081     -3.36764      7.79883        -0.000334      0.000302      0.001369
     -3.33285     -0.84791      7.90244        -0.000062     -0.000020      0.002213
     -1.67945      0.09333      9.79382         0.000525      0.002466      0.000566
     -1.71531      1.33434      2.43187         0.000245     -0.000116      0.001344
     -1.66133      1.08612      7.33675        -0.000084     -0.001328     -0.001478
     -1.02591      1.88030      4.89181         0.008910     -0.006997     -0.000145
     -0.79268      3.52603      6.94982         0.000507     -0.001363     -0.002363
     -0.74321     -1.38209      7.77371        -0.000043     -0.000285      0.002921
     -0.51414     -1.06235     11.93646         0.000565     -0.000686     -0.000891
     -4.57909      1.47532      9.87981         0.005600     -0.006204      0.000822
      0.78036     -3.49319      7.71674        -0.000947     -0.000738      0.000328
      0.87792      5.52605      6.60750         0.001137     -0.000777     -0.002122
      0.80146      1.11836      3.08925         0.003004      0.001741     -0.009507
      0.86574     -1.86600      9.84287         0.002691     -0.000773      0.000098
      0.91554      1.47200      6.66079         0.002138      0.000067      0.008610
      1.55421     -4.91531      9.80916         0.002001      0.000142      0.000502
      1.91806     -1.10077      7.56705         0.000393     -0.002065     -0.001604
      1.92990     -0.53349      4.84765        -0.006684      0.004950     -0.000288
     -2.11469      1.01629     12.22690         0.000725     -0.000840      0.000971
     -5.83091     -1.32055      7.22004         0.000433     -0.000074      0.000225
     -1.68082      5.99997      7.16168         0.001989     -0.002558      0.002811
      3.41281      1.21780      3.52000         0.001868     -0.001290      0.002047
      3.73981      0.89050      6.56751         0.001984     -0.001918     -0.000862
      4.57423      3.38265      6.99637         0.000171     -0.000585     -0.000038
     -4.59768     -1.82763      8.15133        -0.000567      0.000291      0.002011
     -1.84783     -0.26850      8.20885        -0.000001      0.000795      0.002159
     -1.84587     -0.32968     11.35921         0.001194      0.000039     -0.000209
     -0.64582      5.02863      6.36314         0.001517     -0.001398     -0.000225
     -0.59496      1.96998      6.46932         0.004510     -0.003141      0.002376
     -0.55078      1.98011      3.34435         0.004908     -0.001627     -0.002584
      0.73364     -1.93981      8.23310         0.000767     -0.000961      0.000504
      0.76708     -1.94442     11.44922         0.001398     -0.000986     -0.000143
      0.92694     -4.99085      8.31854         0.002226     -0.000619      0.001260
      2.13097      0.27482      3.35969         0.001734      0.001708     -0.002410
      4.97598      1.88129      6.45377         0.001869     -0.000849      0.000211
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28675158 eV

  ML energy  without entropy=     -320.28675158  ML energy(sigma->0) =     -320.28675158

      MLFF:  cpu time      0.0098: real time      0.0171
     LOOP+:  cpu time      0.0098: real time      0.0171

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.44677739 E(eV): -.32028675E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1405  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.74045   -14.64000   -11.96310     0.20035    -0.35657     0.19922
  in kB     -27.36174   -29.15304   -23.82246     0.39896    -0.71005     0.39671
  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.   -27.362     -29.153     -23.822       0.399      -0.710       0.397
  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)
 -----------------------------------------------------------------------------------
      2.15659      0.27556      6.57553         0.002296     -0.000230      0.002142
     -4.29497      2.26197      9.09499        -0.001688     -0.011532     -0.008660
      0.99331     -1.68951      4.82682        -0.024288      0.019256     -0.001303
      0.00622     -1.33174      5.15277        -0.005049      0.009528     -0.002163
      0.95097     -2.10884      3.81456        -0.005930      0.003805     -0.000019
      1.39160     -2.43295      5.52661        -0.010077      0.003833      0.000957
     -1.08075      5.12464      4.80840        -0.001543      0.001036      0.000586
     -4.19081     -3.36764      7.79885        -0.000337      0.000303      0.001369
     -3.33285     -0.84791      7.90247        -0.000059     -0.000022      0.002209
     -1.67944      0.09336      9.79383         0.000523      0.002466      0.000564
     -1.71531      1.33434      2.43189         0.000243     -0.000117      0.001347
     -1.66133      1.08610      7.33673        -0.000083     -0.001328     -0.001479
     -1.02577      1.88019      4.89181         0.008918     -0.006999     -0.000145
     -0.79267      3.52601      6.94979         0.000505     -0.001362     -0.002365
     -0.74321     -1.38210      7.77376        -0.000040     -0.000283      0.002919
     -0.51413     -1.06236     11.93645         0.000564     -0.000686     -0.000892
     -4.57900      1.47523      9.87982         0.005583     -0.006230      0.000821
      0.78035     -3.49320      7.71674        -0.000946     -0.000738      0.000329
      0.87794      5.52604      6.60746         0.001136     -0.000775     -0.002119
      0.80151      1.11839      3.08910         0.003007      0.001747     -0.009517
      0.86578     -1.86602      9.84287         0.002694     -0.000770      0.000098
      0.91557      1.47200      6.66092         0.002139      0.000070      0.008617
      1.55424     -4.91531      9.80917         0.002003      0.000140      0.000503
      1.91806     -1.10080      7.56703         0.000395     -0.002067     -0.001607
      1.92979     -0.53342      4.84765        -0.006701      0.004957     -0.000289
     -2.11468      1.01628     12.22691         0.000727     -0.000839      0.000970
     -5.83090     -1.32055      7.22004         0.000432     -0.000073      0.000226
     -1.68079      5.99993      7.16172         0.001988     -0.002560      0.002815
      3.41284      1.21778      3.52004         0.001869     -0.001292      0.002048
      3.73984      0.89047      6.56749         0.001983     -0.001918     -0.000865
      4.57423      3.38264      6.99637         0.000170     -0.000585     -0.000040
     -4.59769     -1.82763      8.15135        -0.000567      0.000295      0.002011
     -1.84783     -0.26849      8.20887         0.000001      0.000794      0.002156
     -1.84586     -0.32968     11.35920         0.001194      0.000041     -0.000211
     -0.64581      5.02862      6.36314         0.001517     -0.001395     -0.000224
     -0.59492      1.96995      6.46934         0.004514     -0.003139      0.002378
     -0.55073      1.98010      3.34433         0.004909     -0.001626     -0.002586
      0.73365     -1.93982      8.23310         0.000771     -0.000961      0.000504
      0.76709     -1.94442     11.44922         0.001399     -0.000985     -0.000144
      0.92696     -4.99086      8.31855         0.002228     -0.000621      0.001262
      2.13098      0.27483      3.35967         0.001730      0.001711     -0.002412
      4.97600      1.88128      6.45377         0.001869     -0.000850      0.000211
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28681018 eV

  ML energy  without entropy=     -320.28681018  ML energy(sigma->0) =     -320.28681018

      MLFF:  cpu time      0.0097: real time      0.0144
     LOOP+:  cpu time      0.0097: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.44841890 E(eV): -.32028681E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1406  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73940   -14.63897   -11.96167     0.19965    -0.35625     0.19866
  in kB     -27.35966   -29.15100   -23.81961     0.39756    -0.70942     0.39560
  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.   -27.360     -29.151     -23.820       0.397      -0.709       0.396
  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)
 -----------------------------------------------------------------------------------
      2.15662      0.27556      6.57555         0.002292     -0.000228      0.002141
     -4.29501      2.26173      9.09481        -0.001709     -0.011528     -0.008636
      0.99280     -1.68910      4.82679        -0.024273      0.019250     -0.001305
      0.00580     -1.33093      5.15259        -0.005046      0.009520     -0.002163
      0.95047     -2.10852      3.81456        -0.005925      0.003804     -0.000020
      1.39075     -2.43263      5.52669        -0.010069      0.003834      0.000955
     -1.08077      5.12466      4.80841        -0.001541      0.001043      0.000586
     -4.19082     -3.36763      7.79887        -0.000340      0.000305      0.001370
     -3.33285     -0.84791      7.90251        -0.000057     -0.000024      0.002205
     -1.67944      0.09340      9.79383         0.000521      0.002466      0.000563
     -1.71530      1.33434      2.43191         0.000241     -0.000117      0.001349
     -1.66133      1.08608      7.33670        -0.000081     -0.001329     -0.001482
     -1.02563      1.88008      4.89181         0.008925     -0.007000     -0.000145
     -0.79266      3.52599      6.94975         0.000504     -0.001361     -0.002366
     -0.74321     -1.38210      7.77381        -0.000036     -0.000281      0.002917
     -0.51412     -1.06237     11.93643         0.000564     -0.000685     -0.000894
     -4.57891      1.47513      9.87983         0.005566     -0.006257      0.000819
      0.78033     -3.49322      7.71675        -0.000944     -0.000739      0.000331
      0.87796      5.52603      6.60743         0.001136     -0.000772     -0.002117
      0.80156      1.11841      3.08895         0.003009      0.001753     -0.009527
      0.86583     -1.86603      9.84287         0.002696     -0.000768      0.000097
      0.91560      1.47200      6.66105         0.002141      0.000073      0.008624
      1.55427     -4.91530      9.80918         0.002005      0.000138      0.000504
      1.91807     -1.10083      7.56700         0.000398     -0.002069     -0.001610
      1.92969     -0.53334      4.84765        -0.006719      0.004965     -0.000290
     -2.11467      1.01627     12.22693         0.000730     -0.000837      0.000970
     -5.83089     -1.32055      7.22004         0.000431     -0.000072      0.000227
     -1.68076      5.99989      7.16177         0.001987     -0.002563      0.002820
      3.41287      1.21776      3.52007         0.001870     -0.001294      0.002048
      3.73987      0.89044      6.56748         0.001981     -0.001918     -0.000868
      4.57423      3.38263      6.99637         0.000170     -0.000585     -0.000042
     -4.59769     -1.82763      8.15137        -0.000567      0.000298      0.002011
     -1.84783     -0.26848      8.20888         0.000004      0.000794      0.002152
     -1.84585     -0.32968     11.35920         0.001194      0.000042     -0.000212
     -0.64579      5.02860      6.36313         0.001516     -0.001392     -0.000223
     -0.59488      1.96992      6.46936         0.004519     -0.003136      0.002380
     -0.55069      1.98008      3.34431         0.004911     -0.001625     -0.002589
      0.73365     -1.93983      8.23311         0.000775     -0.000961      0.000503
      0.76710     -1.94443     11.44922         0.001399     -0.000984     -0.000145
      0.92698     -4.99086      8.31856         0.002229     -0.000624      0.001264
      2.13100      0.27485      3.35965         0.001725      0.001714     -0.002414
      4.97602      1.88127      6.45377         0.001868     -0.000851      0.000212
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28686877 eV

  ML energy  without entropy=     -320.28686877  ML energy(sigma->0) =     -320.28686877

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.45006032 E(eV): -.32028687E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1407  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73836   -14.63795   -11.96024     0.19895    -0.35594     0.19811
  in kB     -27.35759   -29.14896   -23.81676     0.39616    -0.70879     0.39450
  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.   -27.357     -29.149     -23.817       0.396      -0.709       0.395
  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)
 -----------------------------------------------------------------------------------
      2.15664      0.27555      6.57557         0.002289     -0.000227      0.002140
     -4.29504      2.26149      9.09463        -0.001730     -0.011524     -0.008611
      0.99229     -1.68870      4.82677        -0.024258      0.019243     -0.001307
      0.00538     -1.33013      5.15240        -0.005043      0.009511     -0.002164
      0.94997     -2.10820      3.81456        -0.005920      0.003803     -0.000020
      1.38991     -2.43231      5.52677        -0.010062      0.003836      0.000953
     -1.08079      5.12468      4.80841        -0.001539      0.001049      0.000586
     -4.19082     -3.36763      7.79889        -0.000344      0.000306      0.001371
     -3.33285     -0.84791      7.90254        -0.000054     -0.000026      0.002200
     -1.67943      0.09344      9.79384         0.000519      0.002466      0.000562
     -1.71530      1.33433      2.43193         0.000240     -0.000117      0.001352
     -1.66134      1.08606      7.33668        -0.000079     -0.001330     -0.001484
     -1.02549      1.87997      4.89181         0.008933     -0.007001     -0.000145
     -0.79265      3.52597      6.94971         0.000503     -0.001360     -0.002368
     -0.74322     -1.38210      7.77385        -0.000033     -0.000279      0.002915
     -0.51411     -1.06238     11.93642         0.000564     -0.000685     -0.000896
     -4.57882      1.47504      9.87985         0.005549     -0.006283      0.000817
      0.78032     -3.49323      7.71675        -0.000943     -0.000740      0.000333
      0.87797      5.52601      6.60740         0.001135     -0.000769     -0.002114
      0.80160      1.11844      3.08880         0.003012      0.001760     -0.009537
      0.86587     -1.86604      9.84287         0.002699     -0.000766      0.000096
      0.91564      1.47200      6.66119         0.002142      0.000077      0.008631
      1.55430     -4.91530      9.80919         0.002006      0.000136      0.000505
      1.91807     -1.10086      7.56698         0.000400     -0.002070     -0.001613
      1.92959     -0.53326      4.84764        -0.006737      0.004972     -0.000291
     -2.11465      1.01625     12.22694         0.000732     -0.000836      0.000970
     -5.83089     -1.32055      7.22005         0.000430     -0.000071      0.000228
     -1.68073      5.99985      7.16181         0.001986     -0.002566      0.002824
      3.41290      1.21774      3.52010         0.001871     -0.001297      0.002048
      3.73990      0.89041      6.56747         0.001980     -0.001918     -0.000871
      4.57424      3.38263      6.99637         0.000169     -0.000584     -0.000044
     -4.59770     -1.82763      8.15138        -0.000567      0.000302      0.002011
     -1.84783     -0.26847      8.20890         0.000006      0.000794      0.002149
     -1.84584     -0.32968     11.35920         0.001194      0.000044     -0.000214
     -0.64578      5.02859      6.36313         0.001516     -0.001388     -0.000222
     -0.59484      1.96989      6.46938         0.004523     -0.003134      0.002382
     -0.55065      1.98007      3.34429         0.004913     -0.001624     -0.002591
      0.73366     -1.93984      8.23311         0.000779     -0.000961      0.000502
      0.76712     -1.94444     11.44921         0.001400     -0.000983     -0.000147
      0.92700     -4.99087      8.31858         0.002231     -0.000626      0.001266
      2.13101      0.27486      3.35963         0.001721      0.001718     -0.002417
      4.97603      1.88127      6.45377         0.001868     -0.000851      0.000212
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28692734 eV

  ML energy  without entropy=     -320.28692734  ML energy(sigma->0) =     -320.28692734

      MLFF:  cpu time      0.0110: real time      0.0119
     LOOP+:  cpu time      0.0110: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.45170166 E(eV): -.32028693E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1408  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73733   -14.63695   -11.95881     0.19823    -0.35562     0.19756
  in kB     -27.35553   -29.14698   -23.81393     0.39475    -0.70816     0.39340
  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.   -27.355     -29.147     -23.814       0.395      -0.708       0.393
  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)
 -----------------------------------------------------------------------------------
      2.15666      0.27555      6.57559         0.002285     -0.000225      0.002140
     -4.29507      2.26125      9.09444        -0.001751     -0.011519     -0.008586
      0.99178     -1.68829      4.82674        -0.024243      0.019236     -0.001308
      0.00495     -1.32933      5.15222        -0.005039      0.009502     -0.002165
      0.94947     -2.10788      3.81456        -0.005914      0.003806     -0.000021
      1.38906     -2.43199      5.52685        -0.010055      0.003839      0.000952
     -1.08082      5.12469      4.80842        -0.001537      0.001056      0.000587
     -4.19083     -3.36762      7.79891        -0.000347      0.000307      0.001371
     -3.33285     -0.84791      7.90258        -0.000052     -0.000028      0.002196
     -1.67942      0.09348      9.79385         0.000517      0.002466      0.000560
     -1.71529      1.33433      2.43195         0.000238     -0.000118      0.001355
     -1.66134      1.08604      7.33666        -0.000076     -0.001332     -0.001487
     -1.02535      1.87986      4.89180         0.008941     -0.007003     -0.000145
     -0.79265      3.52594      6.94967         0.000502     -0.001359     -0.002370
     -0.74322     -1.38211      7.77390        -0.000030     -0.000282      0.002914
     -0.51410     -1.06239     11.93641         0.000563     -0.000685     -0.000898
     -4.57873      1.47494      9.87986         0.005532     -0.006309      0.000815
      0.78030     -3.49324      7.71676        -0.000941     -0.000741      0.000335
      0.87799      5.52600      6.60736         0.001134     -0.000767     -0.002111
      0.80165      1.11847      3.08865         0.003014      0.001766     -0.009547
      0.86591     -1.86605      9.84288         0.002701     -0.000763      0.000096
      0.91567      1.47200      6.66132         0.002144      0.000080      0.008638
      1.55434     -4.91530      9.80920         0.002008      0.000134      0.000505
      1.91808     -1.10090      7.56695         0.000402     -0.002072     -0.001615
      1.92948     -0.53318      4.84764        -0.006755      0.004980     -0.000292
     -2.11464      1.01624     12.22696         0.000734     -0.000835      0.000969
     -5.83088     -1.32055      7.22005         0.000429     -0.000069      0.000229
     -1.68069      5.99981      7.16186         0.001985     -0.002568      0.002829
      3.41293      1.21772      3.52013         0.001872     -0.001299      0.002049
      3.73994      0.89038      6.56745         0.001978     -0.001917     -0.000873
      4.57424      3.38262      6.99637         0.000169     -0.000584     -0.000046
     -4.59770     -1.82762      8.15140        -0.000566      0.000305      0.002011
     -1.84783     -0.26847      8.20892         0.000008      0.000793      0.002146
     -1.84583     -0.32968     11.35920         0.001194      0.000046     -0.000216
     -0.64577      5.02858      6.36313         0.001516     -0.001385     -0.000222
     -0.59480      1.96987      6.46940         0.004527     -0.003131      0.002384
     -0.55060      1.98005      3.34426         0.004915     -0.001623     -0.002593
      0.73367     -1.93984      8.23312         0.000783     -0.000961      0.000501
      0.76713     -1.94445     11.44921         0.001401     -0.000982     -0.000148
      0.92702     -4.99087      8.31859         0.002233     -0.000628      0.001268
      2.13103      0.27488      3.35960         0.001717      0.001721     -0.002419
      4.97605      1.88126      6.45377         0.001867     -0.000852      0.000213
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28698590 eV

  ML energy  without entropy=     -320.28698590  ML energy(sigma->0) =     -320.28698590

      MLFF:  cpu time      0.0100: real time      0.0311
     LOOP+:  cpu time      0.0100: real time      0.0311

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.45334292 E(eV): -.32028699E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1409  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73629   -14.63593   -11.95739     0.19753    -0.35531     0.19701
  in kB     -27.35348   -29.14495   -23.81109     0.39335    -0.70754     0.39231
  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.   -27.353     -29.145     -23.811       0.393      -0.708       0.392
  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)
 -----------------------------------------------------------------------------------
      2.15668      0.27555      6.57561         0.002281     -0.000224      0.002139
     -4.29511      2.26101      9.09426        -0.001772     -0.011514     -0.008561
      0.99127     -1.68789      4.82671        -0.024228      0.019229     -0.001309
      0.00453     -1.32853      5.15204        -0.005035      0.009494     -0.002165
      0.94897     -2.10756      3.81455        -0.005909      0.003804     -0.000021
      1.38821     -2.43167      5.52693        -0.010048      0.003842      0.000951
     -1.08084      5.12471      4.80843        -0.001535      0.001062      0.000587
     -4.19083     -3.36762      7.79893        -0.000351      0.000309      0.001372
     -3.33286     -0.84791      7.90261        -0.000049     -0.000030      0.002192
     -1.67941      0.09352      9.79386         0.000515      0.002466      0.000559
     -1.71529      1.33433      2.43197         0.000236     -0.000118      0.001358
     -1.66134      1.08602      7.33663        -0.000072     -0.001334     -0.001490
     -1.02521      1.87975      4.89180         0.008948     -0.007004     -0.000145
     -0.79264      3.52592      6.94964         0.000500     -0.001358     -0.002372
     -0.74322     -1.38211      7.77394        -0.000027     -0.000280      0.002912
     -0.51410     -1.06240     11.93639         0.000563     -0.000685     -0.000900
     -4.57864      1.47484      9.87987         0.005515     -0.006334      0.000813
      0.78029     -3.49325      7.71676        -0.000940     -0.000742      0.000337
      0.87801      5.52599      6.60733         0.001133     -0.000764     -0.002108
      0.80170      1.11849      3.08850         0.003017      0.001772     -0.009558
      0.86595     -1.86607      9.84288         0.002703     -0.000761      0.000095
      0.91570      1.47200      6.66146         0.002145      0.000083      0.008645
      1.55437     -4.91530      9.80920         0.002010      0.000132      0.000506
      1.91809     -1.10093      7.56693         0.000405     -0.002074     -0.001618
      1.92938     -0.53311      4.84763        -0.006773      0.004988     -0.000293
     -2.11463      1.01623     12.22697         0.000737     -0.000834      0.000969
     -5.83087     -1.32055      7.22006         0.000428     -0.000068      0.000230
     -1.68066      5.99977      7.16190         0.001984     -0.002571      0.002833
      3.41296      1.21770      3.52016         0.001873     -0.001301      0.002049
      3.73997      0.89035      6.56744         0.001977     -0.001917     -0.000876
      4.57424      3.38261      6.99637         0.000168     -0.000584     -0.000048
     -4.59771     -1.82762      8.15142        -0.000566      0.000309      0.002011
     -1.84783     -0.26846      8.20894         0.000011      0.000792      0.002143
     -1.84582     -0.32968     11.35920         0.001194      0.000048     -0.000218
     -0.64575      5.02857      6.36313         0.001515     -0.001381     -0.000221
     -0.59476      1.96984      6.46942         0.004532     -0.003129      0.002386
     -0.55056      1.98004      3.34424         0.004917     -0.001621     -0.002596
      0.73368     -1.93985      8.23312         0.000787     -0.000962      0.000500
      0.76714     -1.94446     11.44921         0.001401     -0.000981     -0.000149
      0.92704     -4.99088      8.31860         0.002235     -0.000630      0.001270
      2.13104      0.27489      3.35958         0.001712      0.001725     -0.002421
      4.97607      1.88125      6.45377         0.001867     -0.000853      0.000213
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28704444 eV

  ML energy  without entropy=     -320.28704444  ML energy(sigma->0) =     -320.28704444

      MLFF:  cpu time      0.0103: real time      0.0126
     LOOP+:  cpu time      0.0103: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.45498409 E(eV): -.32028704E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1410  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73526   -14.63491   -11.95597     0.19682    -0.35500     0.19646
  in kB     -27.35142   -29.14291   -23.80826     0.39194    -0.70693     0.39121
  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.   -27.351     -29.143     -23.808       0.392      -0.707       0.391
  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)
 -----------------------------------------------------------------------------------
      2.15670      0.27555      6.57563         0.002277     -0.000222      0.002138
     -4.29514      2.26077      9.09408        -0.001793     -0.011509     -0.008535
      0.99076     -1.68749      4.82669        -0.024213      0.019223     -0.001311
      0.00410     -1.32773      5.15186        -0.005032      0.009485     -0.002166
      0.94847     -2.10724      3.81455        -0.005904      0.003802     -0.000022
      1.38737     -2.43134      5.52701        -0.010041      0.003844      0.000950
     -1.08087      5.12472      4.80844        -0.001533      0.001069      0.000588
     -4.19084     -3.36761      7.79896        -0.000354      0.000310      0.001373
     -3.33286     -0.84791      7.90265        -0.000047     -0.000032      0.002187
     -1.67940      0.09356      9.79387         0.000513      0.002467      0.000557
     -1.71529      1.33433      2.43199         0.000234     -0.000118      0.001361
     -1.66134      1.08600      7.33661        -0.000069     -0.001336     -0.001493
     -1.02507      1.87964      4.89180         0.008956     -0.007005     -0.000144
     -0.79263      3.52590      6.94960         0.000499     -0.001357     -0.002373
     -0.74322     -1.38212      7.77399        -0.000024     -0.000278      0.002910
     -0.51409     -1.06241     11.93638         0.000563     -0.000685     -0.000901
     -4.57856      1.47474      9.87988         0.005498     -0.006360      0.000811
      0.78027     -3.49326      7.71677        -0.000938     -0.000742      0.000339
      0.87803      5.52598      6.60730         0.001132     -0.000762     -0.002106
      0.80175      1.11852      3.08835         0.003019      0.001778     -0.009568
      0.86600     -1.86608      9.84288         0.002706     -0.000759      0.000094
      0.91574      1.47201      6.66160         0.002147      0.000087      0.008652
      1.55440     -4.91530      9.80921         0.002011      0.000130      0.000507
      1.91809     -1.10096      7.56690         0.000407     -0.002076     -0.001621
      1.92927     -0.53303      4.84763        -0.006792      0.004995     -0.000293
     -2.11462      1.01621     12.22699         0.000739     -0.000832      0.000969
     -5.83087     -1.32056      7.22006         0.000427     -0.000067      0.000231
     -1.68063      5.99973      7.16194         0.001983     -0.002574      0.002837
      3.41299      1.21768      3.52020         0.001874     -0.001304      0.002050
      3.74000      0.89032      6.56743         0.001975     -0.001917     -0.000879
      4.57424      3.38260      6.99637         0.000167     -0.000584     -0.000050
     -4.59771     -1.82762      8.15144        -0.000566      0.000312      0.002011
     -1.84783     -0.26845      8.20896         0.000014      0.000791      0.002139
     -1.84581     -0.32968     11.35919         0.001193      0.000049     -0.000219
     -0.64574      5.02855      6.36313         0.001515     -0.001378     -0.000220
     -0.59472      1.96981      6.46945         0.004537     -0.003126      0.002387
     -0.55052      1.98002      3.34422         0.004919     -0.001620     -0.002598
      0.73368     -1.93986      8.23313         0.000791     -0.000962      0.000499
      0.76715     -1.94447     11.44921         0.001402     -0.000980     -0.000151
      0.92706     -4.99088      8.31861         0.002236     -0.000633      0.001271
      2.13106      0.27491      3.35956         0.001708      0.001728     -0.002424
      4.97608      1.88124      6.45378         0.001866     -0.000854      0.000214
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28710297 eV

  ML energy  without entropy=     -320.28710297  ML energy(sigma->0) =     -320.28710297

      MLFF:  cpu time      0.0100: real time      0.0186
     LOOP+:  cpu time      0.0100: real time      0.0186

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.45662519 E(eV): -.32028710E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1411  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73423   -14.63388   -11.95455     0.19611    -0.35469     0.19591
  in kB     -27.34937   -29.14086   -23.80543     0.39052    -0.70631     0.39012
  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.   -27.349     -29.141     -23.805       0.390      -0.706       0.390
  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)
 -----------------------------------------------------------------------------------
      2.15672      0.27554      6.57565         0.002273     -0.000221      0.002137
     -4.29518      2.26052      9.09390        -0.001815     -0.011503     -0.008510
      0.99025     -1.68708      4.82666        -0.024198      0.019217     -0.001313
      0.00368     -1.32693      5.15168        -0.005028      0.009476     -0.002167
      0.94798     -2.10692      3.81455        -0.005899      0.003799     -0.000022
      1.38652     -2.43102      5.52709        -0.010033      0.003845      0.000949
     -1.08089      5.12474      4.80845        -0.001531      0.001075      0.000588
     -4.19084     -3.36761      7.79898        -0.000357      0.000312      0.001373
     -3.33286     -0.84791      7.90268        -0.000044     -0.000033      0.002183
     -1.67939      0.09360      9.79388         0.000511      0.002467      0.000556
     -1.71528      1.33433      2.43202         0.000232     -0.000118      0.001364
     -1.66134      1.08598      7.33659        -0.000067     -0.001338     -0.001496
     -1.02493      1.87953      4.89180         0.008964     -0.007006     -0.000144
     -0.79262      3.52588      6.94956         0.000497     -0.001356     -0.002375
     -0.74322     -1.38212      7.77403        -0.000020     -0.000276      0.002908
     -0.51408     -1.06242     11.93636         0.000562     -0.000685     -0.000903
     -4.57847      1.47465      9.87990         0.005481     -0.006386      0.000809
      0.78026     -3.49327      7.71677        -0.000937     -0.000743      0.000341
      0.87805      5.52597      6.60726         0.001131     -0.000759     -0.002103
      0.80179      1.11855      3.08820         0.003021      0.001785     -0.009578
      0.86604     -1.86609      9.84288         0.002708     -0.000756      0.000093
      0.91577      1.47201      6.66173         0.002149      0.000090      0.008659
      1.55443     -4.91529      9.80922         0.002013      0.000128      0.000508
      1.91810     -1.10099      7.56688         0.000409     -0.002078     -0.001624
      1.92917     -0.53295      4.84762        -0.006810      0.005003     -0.000294
     -2.11461      1.01620     12.22700         0.000741     -0.000831      0.000968
     -5.83086     -1.32056      7.22006         0.000426     -0.000066      0.000232
     -1.68060      5.99969      7.16199         0.001982     -0.002576      0.002842
      3.41302      1.21765      3.52023         0.001875     -0.001306      0.002050
      3.74003      0.89029      6.56741         0.001973     -0.001917     -0.000882
      4.57425      3.38259      6.99637         0.000167     -0.000583     -0.000052
     -4.59772     -1.82762      8.15146        -0.000565      0.000316      0.002011
     -1.84783     -0.26845      8.20898         0.000016      0.000790      0.002136
     -1.84580     -0.32968     11.35919         0.001193      0.000051     -0.000221
     -0.64573      5.02854      6.36312         0.001515     -0.001375     -0.000219
     -0.59468      1.96978      6.46947         0.004541     -0.003123      0.002389
     -0.55047      1.98001      3.34419         0.004920     -0.001619     -0.002601
      0.73369     -1.93987      8.23313         0.000795     -0.000962      0.000498
      0.76717     -1.94448     11.44921         0.001402     -0.000979     -0.000152
      0.92708     -4.99089      8.31862         0.002238     -0.000635      0.001273
      2.13108      0.27492      3.35954         0.001703      0.001732     -0.002426
      4.97610      1.88124      6.45378         0.001865     -0.000855      0.000214
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28716148 eV

  ML energy  without entropy=     -320.28716148  ML energy(sigma->0) =     -320.28716148

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.45826620 E(eV): -.32028716E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1412  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73320   -14.63285   -11.95313     0.19540    -0.35439     0.19536
  in kB     -27.34731   -29.13881   -23.80261     0.38910    -0.70570     0.38903
  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.   -27.347     -29.139     -23.803       0.389      -0.706       0.389
  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)
 -----------------------------------------------------------------------------------
      2.15675      0.27554      6.57567         0.002269     -0.000219      0.002136
     -4.29522      2.26028      9.09372        -0.001836     -0.011497     -0.008483
      0.98974     -1.68668      4.82663        -0.024183      0.019211     -0.001315
      0.00326     -1.32613      5.15150        -0.005025      0.009467     -0.002167
      0.94748     -2.10660      3.81455        -0.005894      0.003796     -0.000022
      1.38567     -2.43070      5.52717        -0.010024      0.003846      0.000948
     -1.08092      5.12476      4.80846        -0.001529      0.001082      0.000588
     -4.19085     -3.36760      7.79900        -0.000361      0.000313      0.001374
     -3.33286     -0.84791      7.90271        -0.000042     -0.000035      0.002179
     -1.67939      0.09364      9.79389         0.000508      0.002467      0.000554
     -1.71528      1.33432      2.43204         0.000230     -0.000118      0.001367
     -1.66134      1.08596      7.33656        -0.000064     -0.001339     -0.001499
     -1.02479      1.87942      4.89179         0.008972     -0.007007     -0.000144
     -0.79261      3.52586      6.94953         0.000496     -0.001355     -0.002377
     -0.74322     -1.38213      7.77408        -0.000017     -0.000275      0.002906
     -0.51407     -1.06244     11.93635         0.000562     -0.000685     -0.000905
     -4.57838      1.47455      9.87991         0.005463     -0.006411      0.000807
      0.78024     -3.49328      7.71678        -0.000935     -0.000744      0.000343
      0.87806      5.52595      6.60723         0.001130     -0.000757     -0.002100
      0.80184      1.11858      3.08805         0.003024      0.001791     -0.009588
      0.86608     -1.86610      9.84288         0.002711     -0.000754      0.000093
      0.91580      1.47201      6.66187         0.002150      0.000094      0.008666
      1.55446     -4.91529      9.80923         0.002015      0.000125      0.000509
      1.91811     -1.10103      7.56685         0.000412     -0.002079     -0.001627
      1.92906     -0.53287      4.84762        -0.006828      0.005011     -0.000294
     -2.11460      1.01619     12.22702         0.000744     -0.000830      0.000968
     -5.83085     -1.32056      7.22007         0.000425     -0.000064      0.000233
     -1.68057      5.99965      7.16203         0.001981     -0.002578      0.002846
      3.41305      1.21763      3.52026         0.001876     -0.001309      0.002051
      3.74006      0.89026      6.56740         0.001972     -0.001917     -0.000885
      4.57425      3.38258      6.99637         0.000166     -0.000583     -0.000054
     -4.59772     -1.82761      8.15147        -0.000565      0.000320      0.002011
     -1.84783     -0.26844      8.20900         0.000019      0.000788      0.002132
     -1.84579     -0.32968     11.35919         0.001193      0.000053     -0.000223
     -0.64571      5.02853      6.36312         0.001514     -0.001371     -0.000218
     -0.59464      1.96975      6.46949         0.004546     -0.003121      0.002391
     -0.55043      1.98000      3.34417         0.004922     -0.001617     -0.002603
      0.73370     -1.93988      8.23314         0.000799     -0.000963      0.000497
      0.76718     -1.94449     11.44921         0.001403     -0.000978     -0.000154
      0.92710     -4.99090      8.31863         0.002239     -0.000638      0.001275
      2.13109      0.27494      3.35952         0.001698      0.001736     -0.002428
      4.97612      1.88123      6.45378         0.001864     -0.000856      0.000215
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28721997 eV

  ML energy  without entropy=     -320.28721997  ML energy(sigma->0) =     -320.28721997

      MLFF:  cpu time      0.0102: real time      0.0143
     LOOP+:  cpu time      0.0102: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.45990712 E(eV): -.32028722E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1413  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73218   -14.63182   -11.95172     0.19468    -0.35408     0.19480
  in kB     -27.34529   -29.13676   -23.79981     0.38768    -0.70508     0.38791
  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.   -27.345     -29.137     -23.800       0.388      -0.705       0.388
  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)
 -----------------------------------------------------------------------------------
      2.15677      0.27554      6.57569         0.002264     -0.000218      0.002135
     -4.29525      2.26004      9.09353        -0.001857     -0.011490     -0.008457
      0.98924     -1.68628      4.82660        -0.024167      0.019204     -0.001318
      0.00283     -1.32533      5.15131        -0.005024      0.009458     -0.002170
      0.94698     -2.10628      3.81455        -0.005889      0.003794     -0.000022
      1.38483     -2.43038      5.52725        -0.010016      0.003846      0.000947
     -1.08094      5.12477      4.80847        -0.001527      0.001088      0.000589
     -4.19085     -3.36760      7.79902        -0.000364      0.000315      0.001374
     -3.33286     -0.84791      7.90275        -0.000039     -0.000037      0.002174
     -1.67938      0.09367      9.79390         0.000506      0.002467      0.000553
     -1.71527      1.33432      2.43206         0.000228     -0.000118      0.001370
     -1.66134      1.08594      7.33654        -0.000062     -0.001340     -0.001502
     -1.02465      1.87931      4.89179         0.008980     -0.007008     -0.000144
     -0.79261      3.52584      6.94949         0.000494     -0.001353     -0.002378
     -0.74322     -1.38213      7.77413        -0.000013     -0.000273      0.002904
     -0.51406     -1.06245     11.93634         0.000562     -0.000684     -0.000907
     -4.57829      1.47445      9.87992         0.005446     -0.006437      0.000805
      0.78023     -3.49330      7.71678        -0.000934     -0.000745      0.000345
      0.87808      5.52594      6.60720         0.001129     -0.000754     -0.002097
      0.80189      1.11860      3.08790         0.003026      0.001797     -0.009599
      0.86612     -1.86611      9.84288         0.002713     -0.000752      0.000092
      0.91584      1.47201      6.66200         0.002152      0.000098      0.008673
      1.55449     -4.91529      9.80924         0.002016      0.000123      0.000510
      1.91811     -1.10106      7.56682         0.000414     -0.002081     -0.001630
      1.92895     -0.53279      4.84761        -0.006844      0.005018     -0.000292
     -2.11459      1.01617     12.22704         0.000746     -0.000829      0.000968
     -5.83085     -1.32056      7.22007         0.000424     -0.000063      0.000234
     -1.68054      5.99961      7.16208         0.001980     -0.002581      0.002850
      3.41308      1.21761      3.52029         0.001877     -0.001311      0.002051
      3.74009      0.89023      6.56739         0.001970     -0.001916     -0.000888
      4.57425      3.38257      6.99637         0.000166     -0.000583     -0.000057
     -4.59773     -1.82761      8.15149        -0.000565      0.000324      0.002010
     -1.84783     -0.26843      8.20902         0.000022      0.000787      0.002129
     -1.84578     -0.32968     11.35919         0.001193      0.000055     -0.000225
     -0.64570      5.02852      6.36312         0.001513     -0.001368     -0.000217
     -0.59460      1.96973      6.46951         0.004551     -0.003118      0.002392
     -0.55038      1.97998      3.34415         0.004924     -0.001616     -0.002606
      0.73370     -1.93989      8.23314         0.000803     -0.000963      0.000496
      0.76719     -1.94450     11.44921         0.001404     -0.000976     -0.000155
      0.92712     -4.99090      8.31864         0.002241     -0.000640      0.001277
      2.13111      0.27495      3.35950         0.001694      0.001739     -0.002431
      4.97613      1.88122      6.45378         0.001863     -0.000857      0.000215
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28727845 eV

  ML energy  without entropy=     -320.28727845  ML energy(sigma->0) =     -320.28727845

      MLFF:  cpu time      0.0100: real time      0.0168
     LOOP+:  cpu time      0.0100: real time      0.0168

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.46154794 E(eV): -.32028728E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1414  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73116   -14.63078   -11.95031     0.19396    -0.35377     0.19425
  in kB     -27.34324   -29.13470   -23.79700     0.38624    -0.70447     0.38682
  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.   -27.343     -29.135     -23.797       0.386      -0.704       0.387
  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)
 -----------------------------------------------------------------------------------
      2.15679      0.27554      6.57571         0.002260     -0.000216      0.002135
     -4.29529      2.25980      9.09335        -0.001878     -0.011483     -0.008430
      0.98873     -1.68587      4.82658        -0.024151      0.019196     -0.001319
      0.00241     -1.32453      5.15113        -0.005020      0.009449     -0.002171
      0.94648     -2.10596      3.81455        -0.005884      0.003791     -0.000022
      1.38398     -2.43006      5.52733        -0.010007      0.003847      0.000945
     -1.08096      5.12479      4.80848        -0.001525      0.001094      0.000589
     -4.19086     -3.36759      7.79904        -0.000368      0.000316      0.001374
     -3.33286     -0.84791      7.90278        -0.000037     -0.000039      0.002170
     -1.67937      0.09371      9.79391         0.000504      0.002467      0.000551
     -1.71527      1.33432      2.43208         0.000226     -0.000119      0.001373
     -1.66134      1.08592      7.33652        -0.000061     -0.001340     -0.001504
     -1.02451      1.87920      4.89179         0.008988     -0.007008     -0.000144
     -0.79260      3.52582      6.94945         0.000493     -0.001352     -0.002380
     -0.74322     -1.38214      7.77417        -0.000010     -0.000272      0.002902
     -0.51405     -1.06246     11.93632         0.000561     -0.000684     -0.000909
     -4.57820      1.47435      9.87994         0.005428     -0.006462      0.000803
      0.78021     -3.49331      7.71679        -0.000932     -0.000746      0.000347
      0.87810      5.52593      6.60716         0.001129     -0.000752     -0.002095
      0.80194      1.11863      3.08775         0.003028      0.001804     -0.009609
      0.86617     -1.86613      9.84288         0.002716     -0.000749      0.000091
      0.91587      1.47201      6.66214         0.002154      0.000101      0.008680
      1.55453     -4.91529      9.80924         0.002018      0.000121      0.000510
      1.91812     -1.10109      7.56680         0.000416     -0.002083     -0.001632
      1.92885     -0.53272      4.84761        -0.006863      0.005026     -0.000293
     -2.11457      1.01616     12.22705         0.000748     -0.000827      0.000967
     -5.83084     -1.32056      7.22007         0.000423     -0.000062      0.000235
     -1.68051      5.99956      7.16212         0.001978     -0.002583      0.002855
      3.41311      1.21759      3.52033         0.001878     -0.001314      0.002052
      3.74012      0.89020      6.56737         0.001968     -0.001916     -0.000891
      4.57426      3.38256      6.99636         0.000165     -0.000582     -0.000059
     -4.59773     -1.82761      8.15151        -0.000565      0.000327      0.002010
     -1.84783     -0.26842      8.20904         0.000025      0.000785      0.002125
     -1.84577     -0.32968     11.35919         0.001193      0.000056     -0.000227
     -0.64568      5.02850      6.36312         0.001513     -0.001364     -0.000215
     -0.59456      1.96970      6.46953         0.004557     -0.003115      0.002394
     -0.55034      1.97997      3.34412         0.004926     -0.001614     -0.002608
      0.73371     -1.93990      8.23314         0.000807     -0.000964      0.000495
      0.76720     -1.94450     11.44921         0.001404     -0.000975     -0.000157
      0.92714     -4.99091      8.31866         0.002242     -0.000643      0.001279
      2.13112      0.27497      3.35947         0.001689      0.001743     -0.002433
      4.97615      1.88121      6.45378         0.001862     -0.000858      0.000216
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28733690 eV

  ML energy  without entropy=     -320.28733690  ML energy(sigma->0) =     -320.28733690

      MLFF:  cpu time      0.0100: real time      0.0145
     LOOP+:  cpu time      0.0100: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.46318868 E(eV): -.32028734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1415  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.73013   -14.62975   -11.94890     0.19324    -0.35346     0.19371
  in kB     -27.34120   -29.13264   -23.79419     0.38480    -0.70386     0.38573
  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.   -27.341     -29.133     -23.794       0.385      -0.704       0.386
  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)
 -----------------------------------------------------------------------------------
      2.15681      0.27554      6.57573         0.002256     -0.000215      0.002134
     -4.29533      2.25956      9.09317        -0.001900     -0.011475     -0.008403
      0.98822     -1.68547      4.82655        -0.024135      0.019187     -0.001321
      0.00198     -1.32373      5.15095        -0.005015      0.009440     -0.002172
      0.94599     -2.10564      3.81455        -0.005878      0.003789     -0.000022
      1.38314     -2.42973      5.52741        -0.009998      0.003848      0.000942
     -1.08099      5.12481      4.80849        -0.001523      0.001101      0.000590
     -4.19086     -3.36759      7.79906        -0.000371      0.000318      0.001375
     -3.33286     -0.84791      7.90282        -0.000034     -0.000041      0.002165
     -1.67936      0.09375      9.79391         0.000502      0.002468      0.000550
     -1.71527      1.33432      2.43210         0.000224     -0.000119      0.001376
     -1.66135      1.08589      7.33649        -0.000059     -0.001341     -0.001506
     -1.02437      1.87908      4.89179         0.008995     -0.007009     -0.000144
     -0.79259      3.52579      6.94941         0.000491     -0.001351     -0.002382
     -0.74322     -1.38214      7.77422        -0.000006     -0.000271      0.002900
     -0.51404     -1.06247     11.93631         0.000561     -0.000684     -0.000911
     -4.57812      1.47425      9.87995         0.005410     -0.006487      0.000800
      0.78020     -3.49332      7.71679        -0.000931     -0.000747      0.000349
      0.87812      5.52592      6.60713         0.001128     -0.000749     -0.002092
      0.80198      1.11866      3.08760         0.003031      0.001810     -0.009619
      0.86621     -1.86614      9.84289         0.002718     -0.000747      0.000090
      0.91591      1.47201      6.66228         0.002156      0.000105      0.008688
      1.55456     -4.91528      9.80925         0.002020      0.000119      0.000511
      1.91812     -1.10112      7.56677         0.000418     -0.002085     -0.001635
      1.92874     -0.53264      4.84760        -0.006882      0.005034     -0.000293
     -2.11456      1.01615     12.22707         0.000750     -0.000826      0.000967
     -5.83083     -1.32056      7.22008         0.000422     -0.000061      0.000237
     -1.68048      5.99952      7.16217         0.001977     -0.002586      0.002859
      3.41313      1.21757      3.52036         0.001879     -0.001316      0.002053
      3.74015      0.89017      6.56736         0.001967     -0.001916     -0.000894
      4.57426      3.38255      6.99636         0.000165     -0.000582     -0.000061
     -4.59774     -1.82760      8.15153        -0.000564      0.000331      0.002010
     -1.84783     -0.26842      8.20906         0.000028      0.000784      0.002122
     -1.84576     -0.32968     11.35919         0.001193      0.000058     -0.000228
     -0.64567      5.02849      6.36312         0.001512     -0.001361     -0.000214
     -0.59452      1.96967      6.46955         0.004562     -0.003112      0.002395
     -0.55029      1.97995      3.34410         0.004927     -0.001613     -0.002611
      0.73372     -1.93990      8.23315         0.000811     -0.000965      0.000494
      0.76722     -1.94451     11.44920         0.001405     -0.000974     -0.000158
      0.92716     -4.99091      8.31867         0.002243     -0.000645      0.001281
      2.13114      0.27498      3.35945         0.001684      0.001747     -0.002435
      4.97617      1.88120      6.45379         0.001861     -0.000860      0.000216
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28739534 eV

  ML energy  without entropy=     -320.28739534  ML energy(sigma->0) =     -320.28739534

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.46482932 E(eV): -.32028740E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1416  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72911   -14.62871   -11.94750     0.19251    -0.35316     0.19316
  in kB     -27.33916   -29.13058   -23.79139     0.38335    -0.70325     0.38465
  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.   -27.339     -29.130     -23.791       0.383      -0.703       0.385
  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)
 -----------------------------------------------------------------------------------
      2.15683      0.27553      6.57575         0.002252     -0.000214      0.002133
     -4.29536      2.25931      9.09299        -0.001921     -0.011467     -0.008376
      0.98771     -1.68506      4.82652        -0.024118      0.019178     -0.001322
      0.00156     -1.32294      5.15077        -0.005010      0.009430     -0.002173
      0.94549     -2.10533      3.81454        -0.005872      0.003787     -0.000022
      1.38229     -2.42941      5.52749        -0.009990      0.003850      0.000939
     -1.08101      5.12482      4.80850        -0.001521      0.001107      0.000590
     -4.19087     -3.36758      7.79909        -0.000375      0.000319      0.001375
     -3.33286     -0.84791      7.90285        -0.000032     -0.000043      0.002161
     -1.67935      0.09379      9.79392         0.000500      0.002468      0.000548
     -1.71526      1.33432      2.43212         0.000221     -0.000119      0.001379
     -1.66135      1.08587      7.33647        -0.000058     -0.001341     -0.001509
     -1.02423      1.87897      4.89179         0.009003     -0.007010     -0.000144
     -0.79258      3.52577      6.94938         0.000490     -0.001350     -0.002383
     -0.74322     -1.38214      7.77426        -0.000002     -0.000270      0.002897
     -0.51403     -1.06248     11.93629         0.000561     -0.000684     -0.000912
     -4.57803      1.47415      9.87996         0.005392     -0.006512      0.000798
      0.78018     -3.49333      7.71680        -0.000929     -0.000749      0.000351
      0.87813      5.52590      6.60710         0.001127     -0.000747     -0.002089
      0.80203      1.11869      3.08745         0.003033      0.001817     -0.009630
      0.86625     -1.86615      9.84289         0.002721     -0.000745      0.000089
      0.91594      1.47201      6.66241         0.002158      0.000109      0.008695
      1.55459     -4.91528      9.80926         0.002021      0.000117      0.000512
      1.91813     -1.10116      7.56675         0.000421     -0.002087     -0.001638
      1.92863     -0.53256      4.84760        -0.006901      0.005041     -0.000294
     -2.11455      1.01613     12.22708         0.000752     -0.000825      0.000967
     -5.83083     -1.32056      7.22008         0.000421     -0.000059      0.000238
     -1.68044      5.99948      7.16221         0.001976     -0.002588      0.002863
      3.41316      1.21755      3.52039         0.001879     -0.001319      0.002053
      3.74019      0.89014      6.56734         0.001965     -0.001916     -0.000897
      4.57426      3.38254      6.99636         0.000164     -0.000582     -0.000064
     -4.59774     -1.82760      8.15155        -0.000564      0.000335      0.002010
     -1.84783     -0.26841      8.20908         0.000031      0.000782      0.002118
     -1.84575     -0.32968     11.35918         0.001192      0.000060     -0.000230
     -0.64566      5.02848      6.36311         0.001511     -0.001357     -0.000212
     -0.59448      1.96964      6.46957         0.004567     -0.003110      0.002397
     -0.55025      1.97994      3.34408         0.004929     -0.001611     -0.002613
      0.73372     -1.93991      8.23315         0.000815     -0.000965      0.000493
      0.76723     -1.94452     11.44920         0.001406     -0.000973     -0.000160
      0.92718     -4.99092      8.31868         0.002245     -0.000648      0.001283
      2.13115      0.27500      3.35943         0.001679      0.001751     -0.002437
      4.97618      1.88120      6.45379         0.001860     -0.000861      0.000217
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28745375 eV

  ML energy  without entropy=     -320.28745375  ML energy(sigma->0) =     -320.28745375

      MLFF:  cpu time      0.0106: real time      0.0121
     LOOP+:  cpu time      0.0106: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.46646985 E(eV): -.32028745E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1417  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72808   -14.62768   -11.94609     0.19178    -0.35285     0.19261
  in kB     -27.33712   -29.12851   -23.78859     0.38189    -0.70264     0.38356
  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.   -27.337     -29.128     -23.789       0.382      -0.703       0.384
  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)
 -----------------------------------------------------------------------------------
      2.15685      0.27553      6.57577         0.002247     -0.000213      0.002132
     -4.29540      2.25907      9.09282        -0.001942     -0.011459     -0.008349
      0.98720     -1.68466      4.82649        -0.024100      0.019168     -0.001324
      0.00114     -1.32214      5.15059        -0.005006      0.009420     -0.002174
      0.94499     -2.10501      3.81454        -0.005866      0.003785     -0.000022
      1.38145     -2.42909      5.52757        -0.009981      0.003851      0.000937
     -1.08104      5.12484      4.80851        -0.001518      0.001113      0.000590
     -4.19087     -3.36758      7.79911        -0.000378      0.000321      0.001375
     -3.33286     -0.84791      7.90289        -0.000030     -0.000045      0.002156
     -1.67935      0.09383      9.79393         0.000498      0.002468      0.000546
     -1.71526      1.33432      2.43214         0.000219     -0.000119      0.001383
     -1.66135      1.08585      7.33645        -0.000057     -0.001340     -0.001511
     -1.02409      1.87886      4.89178         0.009011     -0.007010     -0.000144
     -0.79257      3.52575      6.94934         0.000488     -0.001349     -0.002385
     -0.74322     -1.38215      7.77431         0.000002     -0.000269      0.002895
     -0.51402     -1.06249     11.93628         0.000560     -0.000684     -0.000914
     -4.57794      1.47405      9.87997         0.005374     -0.006537      0.000796
      0.78017     -3.49334      7.71680        -0.000928     -0.000750      0.000353
      0.87815      5.52589      6.60706         0.001126     -0.000745     -0.002086
      0.80208      1.11872      3.08730         0.003036      0.001823     -0.009640
      0.86629     -1.86616      9.84289         0.002723     -0.000742      0.000089
      0.91597      1.47201      6.66255         0.002160      0.000113      0.008702
      1.55462     -4.91528      9.80927         0.002023      0.000114      0.000513
      1.91814     -1.10119      7.56672         0.000423     -0.002089     -0.001641
      1.92853     -0.53248      4.84760        -0.006919      0.005049     -0.000294
     -2.11454      1.01612     12.22710         0.000754     -0.000824      0.000966
     -5.83082     -1.32056      7.22008         0.000420     -0.000058      0.000239
     -1.68041      5.99944      7.16226         0.001975     -0.002590      0.002868
      3.41319      1.21753      3.52042         0.001880     -0.001322      0.002054
      3.74022      0.89011      6.56733         0.001963     -0.001916     -0.000900
      4.57426      3.38253      6.99636         0.000163     -0.000582     -0.000066
     -4.59775     -1.82760      8.15156        -0.000564      0.000339      0.002009
     -1.84783     -0.26840      8.20910         0.000034      0.000781      0.002114
     -1.84573     -0.32968     11.35918         0.001192      0.000062     -0.000232
     -0.64564      5.02847      6.36311         0.001510     -0.001354     -0.000211
     -0.59444      1.96961      6.46959         0.004572     -0.003107      0.002398
     -0.55021      1.97992      3.34405         0.004930     -0.001609     -0.002616
      0.73373     -1.93992      8.23316         0.000820     -0.000966      0.000491
      0.76724     -1.94453     11.44920         0.001406     -0.000972     -0.000161
      0.92720     -4.99092      8.31869         0.002246     -0.000651      0.001285
      2.13117      0.27502      3.35941         0.001674      0.001754     -0.002440
      4.97620      1.88119      6.45379         0.001859     -0.000862      0.000218
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28751215 eV

  ML energy  without entropy=     -320.28751215  ML energy(sigma->0) =     -320.28751215

      MLFF:  cpu time      0.0100: real time      0.0171
     LOOP+:  cpu time      0.0100: real time      0.0171

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.46811029 E(eV): -.32028751E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1418  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72706   -14.62664   -11.94469     0.19104    -0.35255     0.19207
  in kB     -27.33509   -29.12644   -23.78580     0.38043    -0.70203     0.38247
  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.   -27.335     -29.126     -23.786       0.380      -0.702       0.382
  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)
 -----------------------------------------------------------------------------------
      2.15687      0.27553      6.57579         0.002243     -0.000211      0.002131
     -4.29544      2.25883      9.09264        -0.001964     -0.011450     -0.008321
      0.98669     -1.68426      4.82647        -0.024081      0.019158     -0.001326
      0.00071     -1.32134      5.15040        -0.005002      0.009410     -0.002174
      0.94450     -2.10469      3.81454        -0.005860      0.003783     -0.000023
      1.38060     -2.42876      5.52765        -0.009972      0.003852      0.000935
     -1.08106      5.12486      4.80852        -0.001516      0.001119      0.000591
     -4.19088     -3.36757      7.79913        -0.000382      0.000322      0.001376
     -3.33286     -0.84792      7.90292        -0.000027     -0.000047      0.002152
     -1.67934      0.09387      9.79394         0.000496      0.002468      0.000545
     -1.71526      1.33431      2.43217         0.000217     -0.000119      0.001386
     -1.66135      1.08583      7.33642        -0.000056     -0.001340     -0.001513
     -1.02394      1.87875      4.89178         0.009019     -0.007010     -0.000144
     -0.79257      3.52573      6.94930         0.000486     -0.001348     -0.002386
     -0.74322     -1.38215      7.77436         0.000005     -0.000268      0.002893
     -0.51402     -1.06250     11.93626         0.000560     -0.000684     -0.000916
     -4.57786      1.47395      9.87999         0.005356     -0.006562      0.000793
      0.78015     -3.49336      7.71681        -0.000926     -0.000751      0.000355
      0.87817      5.52588      6.60703         0.001125     -0.000742     -0.002084
      0.80213      1.11874      3.08715         0.003038      0.001830     -0.009651
      0.86634     -1.86617      9.84289         0.002725     -0.000740      0.000088
      0.91601      1.47202      6.66269         0.002162      0.000118      0.008709
      1.55465     -4.91528      9.80928         0.002025      0.000112      0.000513
      1.91814     -1.10122      7.56670         0.000425     -0.002091     -0.001644
      1.92842     -0.53240      4.84759        -0.006938      0.005056     -0.000295
     -2.11453      1.01611     12.22711         0.000757     -0.000823      0.000966
     -5.83081     -1.32056      7.22009         0.000419     -0.000056      0.000240
     -1.68038      5.99940      7.16230         0.001973     -0.002592      0.002872
      3.41322      1.21751      3.52046         0.001881     -0.001324      0.002055
      3.74025      0.89007      6.56732         0.001961     -0.001915     -0.000903
      4.57427      3.38252      6.99636         0.000163     -0.000581     -0.000068
     -4.59775     -1.82760      8.15158        -0.000563      0.000343      0.002009
     -1.84783     -0.26840      8.20912         0.000037      0.000780      0.002110
     -1.84572     -0.32968     11.35918         0.001192      0.000063     -0.000234
     -0.64563      5.02845      6.36311         0.001508     -0.001350     -0.000209
     -0.59440      1.96959      6.46962         0.004577     -0.003104      0.002400
     -0.55016      1.97991      3.34403         0.004932     -0.001607     -0.002618
      0.73374     -1.93993      8.23316         0.000824     -0.000967      0.000490
      0.76726     -1.94454     11.44920         0.001407     -0.000971     -0.000163
      0.92722     -4.99093      8.31870         0.002248     -0.000653      0.001287
      2.13118      0.27503      3.35939         0.001669      0.001758     -0.002441
      4.97622      1.88118      6.45379         0.001858     -0.000863      0.000218
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28757052 eV

  ML energy  without entropy=     -320.28757052  ML energy(sigma->0) =     -320.28757052

      MLFF:  cpu time      0.0099: real time      0.0155
     LOOP+:  cpu time      0.0099: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.46975062 E(eV): -.32028757E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1419  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72604   -14.62560   -11.94329     0.19031    -0.35224     0.19153
  in kB     -27.33306   -29.12438   -23.78301     0.37896    -0.70143     0.38139
  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.   -27.333     -29.124     -23.783       0.379      -0.701       0.381
  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)
 -----------------------------------------------------------------------------------
      2.15689      0.27553      6.57581         0.002239     -0.000210      0.002130
     -4.29548      2.25859      9.09246        -0.001985     -0.011441     -0.008293
      0.98618     -1.68385      4.82644        -0.024062      0.019147     -0.001329
      0.00029     -1.32054      5.15022        -0.004998      0.009400     -0.002175
      0.94400     -2.10437      3.81454        -0.005854      0.003781     -0.000024
      1.37976     -2.42844      5.52773        -0.009963      0.003853      0.000933
     -1.08109      5.12487      4.80853        -0.001514      0.001125      0.000591
     -4.19089     -3.36757      7.79915        -0.000385      0.000324      0.001376
     -3.33286     -0.84792      7.90296        -0.000025     -0.000048      0.002147
     -1.67933      0.09391      9.79395         0.000494      0.002468      0.000543
     -1.71525      1.33431      2.43219         0.000215     -0.000119      0.001389
     -1.66135      1.08581      7.33640        -0.000055     -0.001340     -0.001515
     -1.02380      1.87864      4.89178         0.009027     -0.007011     -0.000144
     -0.79256      3.52571      6.94926         0.000485     -0.001346     -0.002388
     -0.74322     -1.38216      7.77440         0.000009     -0.000267      0.002891
     -0.51401     -1.06251     11.93625         0.000560     -0.000683     -0.000918
     -4.57777      1.47385      9.88000         0.005338     -0.006586      0.000791
      0.78014     -3.49337      7.71682        -0.000925     -0.000752      0.000357
      0.87819      5.52587      6.60700         0.001124     -0.000740     -0.002081
      0.80217      1.11877      3.08700         0.003040      0.001837     -0.009662
      0.86638     -1.86619      9.84289         0.002728     -0.000737      0.000087
      0.91604      1.47202      6.66282         0.002165      0.000122      0.008716
      1.55468     -4.91528      9.80928         0.002026      0.000110      0.000514
      1.91815     -1.10126      7.56667         0.000427     -0.002093     -0.001647
      1.92831     -0.53232      4.84759        -0.006957      0.005063     -0.000296
     -2.11452      1.01609     12.22713         0.000759     -0.000822      0.000966
     -5.83081     -1.32057      7.22009         0.000417     -0.000055      0.000241
     -1.68035      5.99936      7.16235         0.001972     -0.002594      0.002877
      3.41325      1.21749      3.52049         0.001882     -0.001327      0.002056
      3.74028      0.89004      6.56730         0.001959     -0.001915     -0.000906
      4.57427      3.38251      6.99636         0.000162     -0.000581     -0.000071
     -4.59776     -1.82759      8.15160        -0.000563      0.000347      0.002009
     -1.84783     -0.26839      8.20914         0.000040      0.000779      0.002106
     -1.84571     -0.32968     11.35918         0.001192      0.000065     -0.000236
     -0.64562      5.02844      6.36311         0.001507     -0.001347     -0.000207
     -0.59436      1.96956      6.46964         0.004582     -0.003101      0.002402
     -0.55012      1.97989      3.34401         0.004933     -0.001605     -0.002621
      0.73375     -1.93994      8.23317         0.000829     -0.000968      0.000489
      0.76727     -1.94455     11.44920         0.001408     -0.000969     -0.000164
      0.92724     -4.99093      8.31871         0.002249     -0.000656      0.001289
      2.13120      0.27505      3.35936         0.001663      0.001761     -0.002443
      4.97623      1.88117      6.45379         0.001857     -0.000865      0.000219
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28762886 eV

  ML energy  without entropy=     -320.28762886  ML energy(sigma->0) =     -320.28762886

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.47139084 E(eV): -.32028763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1420  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72502   -14.62456   -11.94189     0.18957    -0.35194     0.19098
  in kB     -27.33103   -29.12231   -23.78023     0.37749    -0.70083     0.38031
  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.   -27.331     -29.122     -23.780       0.377      -0.701       0.380
  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)
 -----------------------------------------------------------------------------------
      2.15692      0.27553      6.57583         0.002234     -0.000209      0.002130
     -4.29552      2.25835      9.09228        -0.002007     -0.011431     -0.008264
      0.98567     -1.68345      4.82641        -0.024043      0.019137     -0.001332
     -0.00013     -1.31974      5.15004        -0.004994      0.009389     -0.002175
      0.94350     -2.10405      3.81454        -0.005848      0.003779     -0.000025
      1.37891     -2.42811      5.52781        -0.009954      0.003853      0.000932
     -1.08111      5.12489      4.80853        -0.001511      0.001131      0.000592
     -4.19089     -3.36756      7.79917        -0.000389      0.000325      0.001376
     -3.33286     -0.84792      7.90299        -0.000022     -0.000050      0.002143
     -1.67932      0.09395      9.79396         0.000492      0.002468      0.000542
     -1.71525      1.33431      2.43221         0.000212     -0.000119      0.001393
     -1.66135      1.08579      7.33638        -0.000054     -0.001340     -0.001517
     -1.02366      1.87853      4.89178         0.009035     -0.007011     -0.000144
     -0.79255      3.52569      6.94923         0.000483     -0.001345     -0.002389
     -0.74322     -1.38216      7.77445         0.000012     -0.000267      0.002888
     -0.51400     -1.06252     11.93624         0.000559     -0.000683     -0.000920
     -4.57769      1.47374      9.88001         0.005320     -0.006611      0.000788
      0.78012     -3.49338      7.71682        -0.000923     -0.000753      0.000359
      0.87821      5.52586      6.60696         0.001123     -0.000737     -0.002078
      0.80222      1.11880      3.08684         0.003043      0.001843     -0.009672
      0.86642     -1.86620      9.84289         0.002730     -0.000735      0.000086
      0.91608      1.47202      6.66296         0.002167      0.000126      0.008724
      1.55472     -4.91527      9.80929         0.002028      0.000107      0.000515
      1.91816     -1.10129      7.56664         0.000429     -0.002095     -0.001650
      1.92820     -0.53224      4.84758        -0.006976      0.005070     -0.000297
     -2.11450      1.01608     12.22714         0.000761     -0.000820      0.000965
     -5.83080     -1.32057      7.22010         0.000416     -0.000054      0.000242
     -1.68032      5.99932      7.16239         0.001971     -0.002596      0.002881
      3.41328      1.21747      3.52052         0.001883     -0.001329      0.002056
      3.74031      0.89001      6.56729         0.001957     -0.001915     -0.000909
      4.57427      3.38251      6.99636         0.000161     -0.000581     -0.000073
     -4.59776     -1.82759      8.15162        -0.000563      0.000351      0.002009
     -1.84783     -0.26838      8.20915         0.000043      0.000778      0.002102
     -1.84570     -0.32968     11.35918         0.001191      0.000067     -0.000239
     -0.64560      5.02843      6.36311         0.001506     -0.001344     -0.000205
     -0.59431      1.96953      6.46966         0.004587     -0.003099      0.002404
     -0.55007      1.97988      3.34398         0.004935     -0.001603     -0.002624
      0.73375     -1.93995      8.23317         0.000833     -0.000969      0.000488
      0.76728     -1.94456     11.44920         0.001408     -0.000968     -0.000166
      0.92726     -4.99094      8.31872         0.002250     -0.000659      0.001292
      2.13121      0.27506      3.35934         0.001658      0.001765     -0.002445
      4.97625      1.88117      6.45380         0.001856     -0.000866      0.000219
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28768718 eV

  ML energy  without entropy=     -320.28768718  ML energy(sigma->0) =     -320.28768718

      MLFF:  cpu time      0.0100: real time      0.0169
     LOOP+:  cpu time      0.0100: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.47303096 E(eV): -.32028769E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1421  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72397   -14.62351   -11.94047     0.18880    -0.35162     0.19041
  in kB     -27.32893   -29.12021   -23.77740     0.37596    -0.70019     0.37917
  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.   -27.329     -29.120     -23.777       0.376      -0.700       0.379
  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)
 -----------------------------------------------------------------------------------
      2.15694      0.27552      6.57585         0.002230     -0.000208      0.002129
     -4.29556      2.25811      9.09210        -0.002028     -0.011421     -0.008236
      0.98516     -1.68304      4.82638        -0.024023      0.019127     -0.001336
     -0.00056     -1.31895      5.14985        -0.004990      0.009378     -0.002176
      0.94301     -2.10373      3.81453        -0.005842      0.003777     -0.000026
      1.37807     -2.42779      5.52789        -0.009944      0.003854      0.000931
     -1.08113      5.12491      4.80854        -0.001509      0.001137      0.000592
     -4.19090     -3.36756      7.79919        -0.000403      0.000333      0.001385
     -3.33286     -0.84792      7.90303        -0.000020     -0.000052      0.002138
     -1.67931      0.09399      9.79397         0.000490      0.002469      0.000540
     -1.71525      1.33431      2.43223         0.000210     -0.000119      0.001396
     -1.66135      1.08577      7.33635        -0.000053     -0.001340     -0.001519
     -1.02352      1.87842      4.89177         0.009043     -0.007011     -0.000144
     -0.79254      3.52567      6.94919         0.000481     -0.001344     -0.002390
     -0.74322     -1.38217      7.77449         0.000016     -0.000266      0.002886
     -0.51399     -1.06253     11.93622         0.000559     -0.000683     -0.000922
     -4.57760      1.47364      9.88003         0.005313     -0.006642      0.000777
      0.78011     -3.49339      7.71683        -0.000922     -0.000754      0.000361
      0.87822      5.52585      6.60693         0.001121     -0.000735     -0.002075
      0.80227      1.11883      3.08669         0.003045      0.001850     -0.009683
      0.86647     -1.86621      9.84289         0.002733     -0.000732      0.000085
      0.91611      1.47202      6.66310         0.002169      0.000131      0.008731
      1.55475     -4.91527      9.80930         0.002030      0.000105      0.000516
      1.91816     -1.10132      7.56662         0.000432     -0.002097     -0.001653
      1.92809     -0.53216      4.84758        -0.006995      0.005077     -0.000297
     -2.11449      1.01607     12.22716         0.000763     -0.000819      0.000965
     -5.83079     -1.32057      7.22010         0.000415     -0.000052      0.000243
     -1.68029      5.99928      7.16244         0.001969     -0.002598      0.002885
      3.41331      1.21745      3.52055         0.001883     -0.001332      0.002057
      3.74034      0.88998      6.56727         0.001956     -0.001915     -0.000912
      4.57427      3.38250      6.99636         0.000161     -0.000581     -0.000075
     -4.59777     -1.82759      8.15164        -0.000563      0.000355      0.002009
     -1.84783     -0.26837      8.20917         0.000046      0.000777      0.002097
     -1.84569     -0.32967     11.35917         0.001191      0.000068     -0.000241
     -0.64559      5.02842      6.36310         0.001504     -0.001340     -0.000203
     -0.59427      1.96950      6.46968         0.004592     -0.003096      0.002406
     -0.55003      1.97986      3.34396         0.004936     -0.001601     -0.002626
      0.73376     -1.93996      8.23318         0.000838     -0.000970      0.000486
      0.76729     -1.94457     11.44920         0.001409     -0.000967     -0.000168
      0.92728     -4.99095      8.31874         0.002252     -0.000662      0.001294
      2.13123      0.27508      3.35932         0.001653      0.001769     -0.002447
      4.97627      1.88116      6.45380         0.001855     -0.000867      0.000220
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28774548 eV

  ML energy  without entropy=     -320.28774548  ML energy(sigma->0) =     -320.28774548

      MLFF:  cpu time      0.0101: real time      0.0380
     LOOP+:  cpu time      0.0101: real time      0.0380

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.47467097 E(eV): -.32028775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1422  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72296   -14.62247   -11.93908     0.18805    -0.35132     0.18987
  in kB     -27.32692   -29.11814   -23.77463     0.37448    -0.69960     0.37809
  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.   -27.327     -29.118     -23.775       0.374      -0.700       0.378
  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)
 -----------------------------------------------------------------------------------
      2.15696      0.27552      6.57587         0.002225     -0.000207      0.002128
     -4.29560      2.25786      9.09193        -0.002049     -0.011410     -0.008208
      0.98465     -1.68264      4.82635        -0.024004      0.019116     -0.001339
     -0.00098     -1.31815      5.14967        -0.004986      0.009367     -0.002176
      0.94251     -2.10341      3.81453        -0.005836      0.003775     -0.000027
      1.37722     -2.42746      5.52797        -0.009935      0.003854      0.000930
     -1.08116      5.12493      4.80855        -0.001507      0.001143      0.000593
     -4.19090     -3.36755      7.79922        -0.000407      0.000334      0.001385
     -3.33287     -0.84792      7.90306        -0.000017     -0.000054      0.002133
     -1.67931      0.09403      9.79398         0.000488      0.002468      0.000538
     -1.71524      1.33431      2.43225         0.000207     -0.000119      0.001399
     -1.66135      1.08575      7.33633        -0.000052     -0.001339     -0.001521
     -1.02338      1.87831      4.89177         0.009052     -0.007011     -0.000144
     -0.79254      3.52564      6.94915         0.000479     -0.001343     -0.002392
     -0.74322     -1.38217      7.77454         0.000019     -0.000265      0.002884
     -0.51398     -1.06254     11.93621         0.000558     -0.000683     -0.000924
     -4.57751      1.47354      9.88004         0.005294     -0.006667      0.000775
      0.78009     -3.49340      7.71683        -0.000920     -0.000756      0.000364
      0.87824      5.52583      6.60690         0.001120     -0.000733     -0.002072
      0.80232      1.11886      3.08654         0.003047      0.001857     -0.009694
      0.86651     -1.86622      9.84290         0.002735     -0.000730      0.000084
      0.91614      1.47202      6.66324         0.002171      0.000135      0.008738
      1.55478     -4.91527      9.80931         0.002031      0.000103      0.000517
      1.91817     -1.10135      7.56659         0.000434     -0.002099     -0.001656
      1.92798     -0.53208      4.84757        -0.007013      0.005084     -0.000298
     -2.11448      1.01606     12.22717         0.000765     -0.000818      0.000965
     -5.83079     -1.32057      7.22010         0.000414     -0.000051      0.000244
     -1.68026      5.99924      7.16248         0.001968     -0.002600      0.002890
      3.41334      1.21743      3.52059         0.001884     -0.001335      0.002058
      3.74037      0.88995      6.56726         0.001954     -0.001915     -0.000915
      4.57428      3.38249      6.99636         0.000160     -0.000580     -0.000078
     -4.59777     -1.82758      8.15165        -0.000563      0.000359      0.002009
     -1.84783     -0.26837      8.20919         0.000049      0.000776      0.002093
     -1.84568     -0.32967     11.35917         0.001191      0.000070     -0.000243
     -0.64558      5.02840      6.36310         0.001503     -0.001337     -0.000201
     -0.59423      1.96947      6.46970         0.004597     -0.003093      0.002408
     -0.54998      1.97985      3.34394         0.004938     -0.001599     -0.002629
      0.73377     -1.93997      8.23318         0.000843     -0.000971      0.000485
      0.76731     -1.94457     11.44919         0.001409     -0.000966     -0.000169
      0.92730     -4.99095      8.31875         0.002253     -0.000665      0.001296
      2.13124      0.27509      3.35930         0.001647      0.001772     -0.002449
      4.97628      1.88115      6.45380         0.001854     -0.000869      0.000220
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28780375 eV

  ML energy  without entropy=     -320.28780375  ML energy(sigma->0) =     -320.28780375

      MLFF:  cpu time      0.0110: real time      0.0120
     LOOP+:  cpu time      0.0110: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.47631087 E(eV): -.32028780E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1423  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72195   -14.62143   -11.93769     0.18730    -0.35102     0.18933
  in kB     -27.32490   -29.11607   -23.77186     0.37298    -0.69900     0.37702
  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.   -27.325     -29.116     -23.772       0.373      -0.699       0.377
  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)
 -----------------------------------------------------------------------------------
      2.15698      0.27552      6.57589         0.002221     -0.000206      0.002127
     -4.29564      2.25762      9.09175        -0.002070     -0.011398     -0.008180
      0.98414     -1.68223      4.82633        -0.023983      0.019104     -0.001342
     -0.00140     -1.31735      5.14949        -0.004981      0.009355     -0.002177
      0.94201     -2.10309      3.81453        -0.005830      0.003773     -0.000028
      1.37638     -2.42714      5.52805        -0.009925      0.003855      0.000928
     -1.08118      5.12494      4.80856        -0.001504      0.001149      0.000594
     -4.19091     -3.36755      7.79924        -0.000410      0.000334      0.001384
     -3.33287     -0.84792      7.90309        -0.000014     -0.000056      0.002129
     -1.67930      0.09406      9.79398         0.000486      0.002468      0.000536
     -1.71524      1.33430      2.43227         0.000205     -0.000119      0.001403
     -1.66135      1.08572      7.33630        -0.000051     -0.001339     -0.001523
     -1.02323      1.87820      4.89177         0.009060     -0.007011     -0.000144
     -0.79253      3.52562      6.94911         0.000477     -0.001342     -0.002393
     -0.74322     -1.38217      7.77459         0.000022     -0.000264      0.002881
     -0.51397     -1.06255     11.93619         0.000558     -0.000682     -0.000926
     -4.57743      1.47343      9.88005         0.005275     -0.006692      0.000773
      0.78008     -3.49341      7.71684        -0.000919     -0.000757      0.000366
      0.87826      5.52582      6.60686         0.001119     -0.000730     -0.002070
      0.80237      1.11889      3.08639         0.003049      0.001864     -0.009704
      0.86655     -1.86623      9.84290         0.002737     -0.000727      0.000083
      0.91618      1.47202      6.66337         0.002173      0.000140      0.008745
      1.55481     -4.91527      9.80932         0.002033      0.000100      0.000518
      1.91818     -1.10139      7.56657         0.000436     -0.002101     -0.001659
      1.92787     -0.53200      4.84757        -0.007032      0.005091     -0.000299
     -2.11447      1.01604     12.22719         0.000767     -0.000817      0.000964
     -5.83078     -1.32057      7.22011         0.000413     -0.000049      0.000245
     -1.68022      5.99920      7.16253         0.001966     -0.002602      0.002894
      3.41337      1.21741      3.52062         0.001885     -0.001337      0.002059
      3.74040      0.88992      6.56725         0.001952     -0.001915     -0.000918
      4.57428      3.38248      6.99636         0.000159     -0.000580     -0.000080
     -4.59778     -1.82758      8.15167        -0.000563      0.000364      0.002009
     -1.84783     -0.26836      8.20921         0.000052      0.000775      0.002088
     -1.84567     -0.32967     11.35917         0.001190      0.000071     -0.000245
     -0.64556      5.02839      6.36310         0.001501     -0.001333     -0.000200
     -0.59419      1.96945      6.46972         0.004602     -0.003090      0.002410
     -0.54994      1.97984      3.34391         0.004939     -0.001597     -0.002632
      0.73377     -1.93997      8.23318         0.000847     -0.000972      0.000484
      0.76732     -1.94458     11.44919         0.001410     -0.000964     -0.000171
      0.92732     -4.99096      8.31876         0.002254     -0.000668      0.001298
      2.13126      0.27511      3.35928         0.001642      0.001776     -0.002450
      4.97630      1.88114      6.45380         0.001852     -0.000870      0.000221
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28786199 eV

  ML energy  without entropy=     -320.28786199  ML energy(sigma->0) =     -320.28786199

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.47795066 E(eV): -.32028786E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1424  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.72094   -14.62039   -11.93630     0.18655    -0.35072     0.18879
  in kB     -27.32289   -29.11399   -23.76910     0.37148    -0.69841     0.37595
  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.   -27.323     -29.114     -23.769       0.371      -0.698       0.376
  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)
 -----------------------------------------------------------------------------------
      2.15700      0.27552      6.57591         0.002216     -0.000205      0.002126
     -4.29568      2.25738      9.09157        -0.002092     -0.011386     -0.008150
      0.98364     -1.68183      4.82630        -0.023963      0.019092     -0.001345
     -0.00183     -1.31656      5.14930        -0.004977      0.009343     -0.002178
      0.94152     -2.10277      3.81453        -0.005823      0.003772     -0.000029
      1.37554     -2.42681      5.52813        -0.009916      0.003856      0.000926
     -1.08121      5.12496      4.80857        -0.001502      0.001156      0.000595
     -4.19092     -3.36754      7.79926        -0.000413      0.000334      0.001384
     -3.33287     -0.84792      7.90313        -0.000012     -0.000058      0.002124
     -1.67929      0.09410      9.79399         0.000484      0.002468      0.000535
     -1.71524      1.33430      2.43230         0.000202     -0.000120      0.001406
     -1.66136      1.08570      7.33628        -0.000050     -0.001339     -0.001524
     -1.02309      1.87809      4.89177         0.009068     -0.007011     -0.000144
     -0.79252      3.52560      6.94907         0.000475     -0.001340     -0.002394
     -0.74322     -1.38218      7.77463         0.000025     -0.000263      0.002879
     -0.51396     -1.06257     11.93618         0.000558     -0.000682     -0.000928
     -4.57734      1.47333      9.88006         0.005256     -0.006717      0.000771
      0.78007     -3.49343      7.71684        -0.000917     -0.000758      0.000368
      0.87828      5.52581      6.60683         0.001118     -0.000728     -0.002067
      0.80241      1.11892      3.08623         0.003051      0.001871     -0.009715
      0.86659     -1.86625      9.84290         0.002740     -0.000725      0.000082
      0.91621      1.47203      6.66351         0.002175      0.000144      0.008753
      1.55484     -4.91527      9.80932         0.002035      0.000098      0.000518
      1.91818     -1.10142      7.56654         0.000439     -0.002103     -0.001662
      1.92776     -0.53192      4.84756        -0.007050      0.005098     -0.000300
     -2.11446      1.01603     12.22720         0.000769     -0.000816      0.000964
     -5.83077     -1.32057      7.22011         0.000411     -0.000047      0.000246
     -1.68019      5.99916      7.16257         0.001964     -0.002604      0.002898
      3.41340      1.21739      3.52065         0.001885     -0.001340      0.002060
      3.74043      0.88989      6.56723         0.001949     -0.001915     -0.000921
      4.57428      3.38247      6.99636         0.000159     -0.000580     -0.000083
     -4.59778     -1.82758      8.15169        -0.000563      0.000370      0.002009
     -1.84783     -0.26835      8.20923         0.000055      0.000774      0.002084
     -1.84566     -0.32967     11.35917         0.001190      0.000073     -0.000247
     -0.64555      5.02838      6.36310         0.001500     -0.001330     -0.000198
     -0.59415      1.96942      6.46975         0.004606     -0.003087      0.002412
     -0.54990      1.97982      3.34389         0.004940     -0.001595     -0.002634
      0.73378     -1.93998      8.23319         0.000852     -0.000974      0.000483
      0.76733     -1.94459     11.44919         0.001411     -0.000963     -0.000173
      0.92734     -4.99096      8.31877         0.002255     -0.000671      0.001300
      2.13127      0.27513      3.35925         0.001636      0.001780     -0.002452
      4.97632      1.88113      6.45380         0.001851     -0.000871      0.000221
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28792021 eV

  ML energy  without entropy=     -320.28792021  ML energy(sigma->0) =     -320.28792021

      MLFF:  cpu time      0.0101: real time      0.0162
     LOOP+:  cpu time      0.0101: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.47959032 E(eV): -.32028792E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1425  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71993   -14.61934   -11.93492     0.18580    -0.35043     0.18825
  in kB     -27.32089   -29.11191   -23.76635     0.36998    -0.69781     0.37488
  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.   -27.321     -29.112     -23.766       0.370      -0.698       0.375
  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)
 -----------------------------------------------------------------------------------
      2.15702      0.27552      6.57593         0.002211     -0.000204      0.002125
     -4.29572      2.25714      9.09140        -0.002113     -0.011375     -0.008120
      0.98313     -1.68142      4.82627        -0.023942      0.019079     -0.001348
     -0.00225     -1.31576      5.14912        -0.004972      0.009330     -0.002179
      0.94102     -2.10245      3.81453        -0.005817      0.003770     -0.000030
      1.37469     -2.42649      5.52821        -0.009906      0.003857      0.000924
     -1.08123      5.12498      4.80858        -0.001500      0.001162      0.000596
     -4.19092     -3.36754      7.79928        -0.000415      0.000334      0.001383
     -3.33287     -0.84792      7.90316        -0.000009     -0.000059      0.002119
     -1.67928      0.09414      9.79400         0.000482      0.002467      0.000533
     -1.71523      1.33430      2.43232         0.000200     -0.000120      0.001410
     -1.66136      1.08568      7.33626        -0.000049     -0.001338     -0.001526
     -1.02295      1.87798      4.89176         0.009076     -0.007011     -0.000144
     -0.79251      3.52558      6.94904         0.000474     -0.001339     -0.002396
     -0.74322     -1.38218      7.77468         0.000029     -0.000261      0.002876
     -0.51395     -1.06258     11.93616         0.000557     -0.000682     -0.000930
     -4.57726      1.47323      9.88008         0.005237     -0.006740      0.000768
      0.78005     -3.49344      7.71685        -0.000916     -0.000760      0.000370
      0.87830      5.52580      6.60680         0.001117     -0.000725     -0.002064
      0.80246      1.11895      3.08608         0.003054      0.001878     -0.009726
      0.86664     -1.86626      9.84290         0.002742     -0.000723      0.000081
      0.91625      1.47203      6.66365         0.002178      0.000149      0.008760
      1.55488     -4.91527      9.80933         0.002036      0.000095      0.000519
      1.91819     -1.10145      7.56651         0.000441     -0.002105     -0.001665
      1.92765     -0.53184      4.84756        -0.007069      0.005105     -0.000300
     -2.11444      1.01602     12.22722         0.000771     -0.000815      0.000964
     -5.83077     -1.32057      7.22011         0.000410     -0.000046      0.000247
     -1.68016      5.99912      7.16262         0.001963     -0.002606      0.002903
      3.41343      1.21737      3.52068         0.001886     -0.001343      0.002061
      3.74047      0.88986      6.56722         0.001947     -0.001914     -0.000924
      4.57428      3.38246      6.99635         0.000158     -0.000579     -0.000085
     -4.59779     -1.82757      8.15171        -0.000563      0.000375      0.002009
     -1.84783     -0.26835      8.20925         0.000058      0.000774      0.002079
     -1.84565     -0.32967     11.35916         0.001189      0.000074     -0.000250
     -0.64553      5.02837      6.36310         0.001499     -0.001326     -0.000196
     -0.59411      1.96939      6.46977         0.004611     -0.003084      0.002414
     -0.54985      1.97981      3.34386         0.004942     -0.001592     -0.002637
      0.73379     -1.93999      8.23319         0.000856     -0.000975      0.000481
      0.76734     -1.94460     11.44919         0.001411     -0.000962     -0.000174
      0.92736     -4.99097      8.31878         0.002256     -0.000675      0.001303
      2.13129      0.27514      3.35923         0.001631      0.001783     -0.002454
      4.97633      1.88113      6.45381         0.001850     -0.000872      0.000222
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28797840 eV

  ML energy  without entropy=     -320.28797840  ML energy(sigma->0) =     -320.28797840

      MLFF:  cpu time      0.0113: real time      0.0170
     LOOP+:  cpu time      0.0113: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.48122987 E(eV): -.32028798E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1426  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71893   -14.61830   -11.93354     0.18504    -0.35013     0.18772
  in kB     -27.31889   -29.10984   -23.76360     0.36847    -0.69722     0.37381
  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.   -27.319     -29.110     -23.764       0.368      -0.697       0.374
  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)
 -----------------------------------------------------------------------------------
      2.15704      0.27551      6.57595         0.002207     -0.000203      0.002124
     -4.29576      2.25690      9.09122        -0.002135     -0.011364     -0.008089
      0.98262     -1.68102      4.82624        -0.023920      0.019066     -0.001351
     -0.00267     -1.31496      5.14893        -0.004968      0.009318     -0.002180
      0.94053     -2.10213      3.81452        -0.005810      0.003768     -0.000031
      1.37385     -2.42616      5.52829        -0.009896      0.003857      0.000922
     -1.08125      5.12500      4.80859        -0.001497      0.001168      0.000596
     -4.19093     -3.36753      7.79930        -0.000418      0.000335      0.001382
     -3.33287     -0.84792      7.90320        -0.000007     -0.000061      0.002115
     -1.67927      0.09418      9.79401         0.000481      0.002467      0.000531
     -1.71523      1.33430      2.43234         0.000197     -0.000120      0.001413
     -1.66136      1.08566      7.33623        -0.000048     -0.001338     -0.001528
     -1.02280      1.87786      4.89176         0.009084     -0.007011     -0.000143
     -0.79250      3.52556      6.94900         0.000472     -0.001338     -0.002397
     -0.74322     -1.38219      7.77472         0.000032     -0.000260      0.002874
     -0.51394     -1.06259     11.93615         0.000557     -0.000682     -0.000932
     -4.57717      1.47312      9.88009         0.005219     -0.006763      0.000764
      0.78004     -3.49345      7.71685        -0.000914     -0.000761      0.000372
      0.87831      5.52579      6.60677         0.001116     -0.000723     -0.002061
      0.80251      1.11897      3.08593         0.003056      0.001885     -0.009737
      0.86668     -1.86627      9.84290         0.002745     -0.000720      0.000080
      0.91628      1.47203      6.66379         0.002180      0.000154      0.008767
      1.55491     -4.91526      9.80934         0.002038      0.000092      0.000520
      1.91820     -1.10149      7.56649         0.000443     -0.002107     -0.001668
      1.92754     -0.53176      4.84755        -0.007087      0.005112     -0.000301
     -2.11443      1.01600     12.22723         0.000773     -0.000814      0.000963
     -5.83076     -1.32057      7.22012         0.000409     -0.000044      0.000248
     -1.68013      5.99907      7.16266         0.001961     -0.002608      0.002907
      3.41346      1.21734      3.52072         0.001886     -0.001346      0.002063
      3.74050      0.88983      6.56720         0.001945     -0.001914     -0.000927
      4.57429      3.38245      6.99635         0.000157     -0.000579     -0.000088
     -4.59779     -1.82757      8.15173        -0.000564      0.000380      0.002010
     -1.84782     -0.26834      8.20927         0.000061      0.000773      0.002075
     -1.84564     -0.32967     11.35916         0.001189      0.000076     -0.000252
     -0.64552      5.02836      6.36310         0.001497     -0.001323     -0.000194
     -0.59407      1.96936      6.46979         0.004615     -0.003081      0.002416
     -0.54981      1.97979      3.34384         0.004943     -0.001590     -0.002639
      0.73380     -1.94000      8.23320         0.000861     -0.000976      0.000480
      0.76736     -1.94461     11.44919         0.001412     -0.000961     -0.000176
      0.92738     -4.99098      8.31879         0.002258     -0.000678      0.001305
      2.13130      0.27516      3.35921         0.001625      0.001787     -0.002455
      4.97635      1.88112      6.45381         0.001848     -0.000874      0.000223
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28803655 eV

  ML energy  without entropy=     -320.28803655  ML energy(sigma->0) =     -320.28803655

      MLFF:  cpu time      0.0113: real time      0.0173
     LOOP+:  cpu time      0.0113: real time      0.0173

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.48286929 E(eV): -.32028804E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1427  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71792   -14.61726   -11.93216     0.18427    -0.34983     0.18718
  in kB     -27.31689   -29.10776   -23.76086     0.36695    -0.69663     0.37274
  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.   -27.317     -29.108     -23.761       0.367      -0.697       0.373
  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)
 -----------------------------------------------------------------------------------
      2.15706      0.27551      6.57597         0.002202     -0.000202      0.002123
     -4.29581      2.25665      9.09105        -0.002157     -0.011352     -0.008059
      0.98211     -1.68061      4.82621        -0.023899      0.019053     -0.001355
     -0.00310     -1.31417      5.14875        -0.004964      0.009305     -0.002180
      0.94003     -2.10180      3.81452        -0.005803      0.003766     -0.000032
      1.37301     -2.42583      5.52837        -0.009885      0.003857      0.000920
     -1.08128      5.12502      4.80860        -0.001495      0.001174      0.000597
     -4.19093     -3.36753      7.79933        -0.000421      0.000336      0.001382
     -3.33287     -0.84792      7.90323        -0.000004     -0.000063      0.002110
     -1.67927      0.09422      9.79402         0.000479      0.002466      0.000529
     -1.71523      1.33430      2.43236         0.000195     -0.000120      0.001417
     -1.66136      1.08564      7.33621        -0.000047     -0.001337     -0.001530
     -1.02266      1.87775      4.89176         0.009093     -0.007011     -0.000143
     -0.79250      3.52554      6.94896         0.000470     -0.001337     -0.002398
     -0.74322     -1.38219      7.77477         0.000035     -0.000259      0.002872
     -0.51394     -1.06260     11.93613         0.000556     -0.000681     -0.000934
     -4.57709      1.47302      9.88010         0.005200     -0.006786      0.000760
      0.78002     -3.49346      7.71686        -0.000913     -0.000763      0.000374
      0.87833      5.52577      6.60673         0.001114     -0.000720     -0.002058
      0.80256      1.11900      3.08577         0.003058      0.001892     -0.009748
      0.86672     -1.86628      9.84290         0.002747     -0.000717      0.000079
      0.91632      1.47203      6.66393         0.002182      0.000158      0.008775
      1.55494     -4.91526      9.80935         0.002040      0.000090      0.000521
      1.91820     -1.10152      7.56646         0.000446     -0.002109     -0.001671
      1.92743     -0.53168      4.84755        -0.007105      0.005120     -0.000301
     -2.11442      1.01599     12.22725         0.000775     -0.000813      0.000963
     -5.83075     -1.32057      7.22012         0.000407     -0.000042      0.000249
     -1.68010      5.99903      7.16271         0.001960     -0.002610      0.002911
      3.41349      1.21732      3.52075         0.001887     -0.001348      0.002064
      3.74053      0.88980      6.56719         0.001943     -0.001914     -0.000930
      4.57429      3.38244      6.99635         0.000156     -0.000579     -0.000090
     -4.59780     -1.82757      8.15175        -0.000564      0.000385      0.002010
     -1.84782     -0.26833      8.20929         0.000064      0.000773      0.002070
     -1.84563     -0.32967     11.35916         0.001188      0.000077     -0.000255
     -0.64551      5.02834      6.36309         0.001496     -0.001320     -0.000192
     -0.59402      1.96933      6.46981         0.004620     -0.003078      0.002418
     -0.54976      1.97978      3.34382         0.004944     -0.001588     -0.002642
      0.73380     -1.94001      8.23320         0.000865     -0.000977      0.000479
      0.76737     -1.94462     11.44919         0.001413     -0.000959     -0.000178
      0.92740     -4.99098      8.31881         0.002259     -0.000681      0.001307
      2.13132      0.27517      3.35919         0.001619      0.001791     -0.002457
      4.97637      1.88111      6.45381         0.001847     -0.000875      0.000223
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28809468 eV

  ML energy  without entropy=     -320.28809468  ML energy(sigma->0) =     -320.28809468

      MLFF:  cpu time      0.0098: real time      0.0145
     LOOP+:  cpu time      0.0098: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.48450859 E(eV): -.32028809E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1428  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71692   -14.61621   -11.93079     0.18351    -0.34954     0.18665
  in kB     -27.31490   -29.10568   -23.75812     0.36543    -0.69605     0.37167
  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.   -27.315     -29.106     -23.758       0.365      -0.696       0.372
  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)
 -----------------------------------------------------------------------------------
      2.15708      0.27551      6.57599         0.002197     -0.000201      0.002122
     -4.29585      2.25641      9.09088        -0.002178     -0.011338     -0.008028
      0.98160     -1.68021      4.82618        -0.023877      0.019040     -0.001359
     -0.00352     -1.31338      5.14856        -0.004960      0.009292     -0.002181
      0.93954     -2.10148      3.81452        -0.005796      0.003764     -0.000033
      1.37216     -2.42551      5.52844        -0.009874      0.003857      0.000917
     -1.08130      5.12503      4.80861        -0.001493      0.001180      0.000598
     -4.19094     -3.36752      7.79935        -0.000424      0.000337      0.001381
     -3.33287     -0.84792      7.90326        -0.000002     -0.000065      0.002105
     -1.67926      0.09426      9.79403         0.000477      0.002465      0.000527
     -1.71522      1.33429      2.43239         0.000192     -0.000120      0.001420
     -1.66136      1.08562      7.33618        -0.000046     -0.001336     -0.001531
     -1.02252      1.87764      4.89176         0.009101     -0.007011     -0.000143
     -0.79249      3.52552      6.94892         0.000468     -0.001335     -0.002399
     -0.74322     -1.38220      7.77482         0.000038     -0.000257      0.002869
     -0.51393     -1.06261     11.93612         0.000556     -0.000681     -0.000936
     -4.57701      1.47291      9.88011         0.005181     -0.006810      0.000757
      0.78001     -3.49347      7.71687        -0.000911     -0.000764      0.000376
      0.87835      5.52576      6.60670         0.001113     -0.000718     -0.002055
      0.80261      1.11903      3.08562         0.003061      0.001899     -0.009759
      0.86677     -1.86629      9.84290         0.002749     -0.000715      0.000078
      0.91635      1.47203      6.66407         0.002184      0.000163      0.008782
      1.55497     -4.91526      9.80936         0.002041      0.000087      0.000522
      1.91821     -1.10155      7.56644         0.000448     -0.002111     -0.001674
      1.92732     -0.53160      4.84754        -0.007124      0.005127     -0.000302
     -2.11441      1.01598     12.22726         0.000777     -0.000812      0.000962
     -5.83075     -1.32057      7.22013         0.000406     -0.000041      0.000250
     -1.68007      5.99899      7.16276         0.001958     -0.002612      0.002915
      3.41352      1.21730      3.52078         0.001887     -0.001351      0.002065
      3.74056      0.88977      6.56717         0.001941     -0.001914     -0.000933
      4.57429      3.38243      6.99635         0.000155     -0.000579     -0.000093
     -4.59780     -1.82756      8.15176        -0.000564      0.000390      0.002010
     -1.84782     -0.26833      8.20931         0.000067      0.000772      0.002066
     -1.84562     -0.32967     11.35916         0.001187      0.000079     -0.000257
     -0.64549      5.02833      6.36309         0.001494     -0.001316     -0.000190
     -0.59398      1.96930      6.46983         0.004625     -0.003075      0.002420
     -0.54972      1.97976      3.34379         0.004945     -0.001586     -0.002644
      0.73381     -1.94002      8.23321         0.000869     -0.000978      0.000477
      0.76738     -1.94463     11.44919         0.001413     -0.000958     -0.000180
      0.92742     -4.99099      8.31882         0.002260     -0.000685      0.001310
      2.13133      0.27519      3.35917         0.001613      0.001795     -0.002459
      4.97638      1.88110      6.45381         0.001846     -0.000876      0.000224
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28815277 eV

  ML energy  without entropy=     -320.28815277  ML energy(sigma->0) =     -320.28815277

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.48614776 E(eV): -.32028815E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1429  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71593   -14.61516   -11.92942     0.18274    -0.34925     0.18611
  in kB     -27.31292   -29.10359   -23.75539     0.36390    -0.69547     0.37061
  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.   -27.313     -29.103     -23.755       0.364      -0.695       0.371
  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)
 -----------------------------------------------------------------------------------
      2.15711      0.27551      6.57601         0.002192     -0.000200      0.002120
     -4.29589      2.25617      9.09070        -0.002200     -0.011324     -0.007998
      0.98109     -1.67980      4.82616        -0.023854      0.019026     -0.001362
     -0.00394     -1.31258      5.14838        -0.004956      0.009279     -0.002182
      0.93904     -2.10116      3.81452        -0.005789      0.003762     -0.000035
      1.37132     -2.42518      5.52852        -0.009863      0.003857      0.000915
     -1.08133      5.12505      4.80862        -0.001490      0.001186      0.000598
     -4.19095     -3.36752      7.79937        -0.000427      0.000339      0.001380
     -3.33287     -0.84792      7.90330         0.000001     -0.000067      0.002100
     -1.67925      0.09430      9.79404         0.000475      0.002464      0.000525
     -1.71522      1.33429      2.43241         0.000189     -0.000120      0.001424
     -1.66136      1.08560      7.33616        -0.000045     -0.001336     -0.001533
     -1.02237      1.87753      4.89176         0.009109     -0.007010     -0.000142
     -0.79248      3.52549      6.94888         0.000466     -0.001334     -0.002400
     -0.74322     -1.38220      7.77486         0.000042     -0.000256      0.002867
     -0.51392     -1.06262     11.93610         0.000556     -0.000681     -0.000938
     -4.57692      1.47280      9.88013         0.005162     -0.006834      0.000755
      0.77999     -3.49349      7.71687        -0.000910     -0.000765      0.000379
      0.87837      5.52575      6.60667         0.001112     -0.000716     -0.002052
      0.80266      1.11906      3.08546         0.003063      0.001906     -0.009770
      0.86681     -1.86630      9.84291         0.002752     -0.000712      0.000077
      0.91639      1.47204      6.66421         0.002186      0.000168      0.008790
      1.55501     -4.91526      9.80937         0.002043      0.000084      0.000523
      1.91822     -1.10159      7.56641         0.000450     -0.002113     -0.001677
      1.92721     -0.53152      4.84754        -0.007142      0.005134     -0.000302
     -2.11440      1.01596     12.22728         0.000778     -0.000811      0.000962
     -5.83074     -1.32057      7.22013         0.000405     -0.000039      0.000251
     -1.68004      5.99895      7.16280         0.001956     -0.002614      0.002919
      3.41355      1.21728      3.52081         0.001888     -0.001354      0.002066
      3.74059      0.88974      6.56716         0.001939     -0.001914     -0.000936
      4.57429      3.38242      6.99635         0.000155     -0.000578     -0.000096
     -4.59781     -1.82756      8.15178        -0.000564      0.000394      0.002010
     -1.84782     -0.26832      8.20933         0.000070      0.000772      0.002061
     -1.84561     -0.32967     11.35916         0.001187      0.000080     -0.000259
     -0.64548      5.02832      6.36309         0.001493     -0.001313     -0.000188
     -0.59394      1.96928      6.46986         0.004629     -0.003072      0.002423
     -0.54967      1.97975      3.34377         0.004946     -0.001584     -0.002647
      0.73382     -1.94003      8.23321         0.000874     -0.000980      0.000476
      0.76740     -1.94464     11.44918         0.001413     -0.000957     -0.000181
      0.92744     -4.99099      8.31883         0.002261     -0.000688      0.001312
      2.13135      0.27521      3.35914         0.001607      0.001799     -0.002460
      4.97640      1.88110      6.45381         0.001844     -0.000878      0.000225
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28821083 eV

  ML energy  without entropy=     -320.28821083  ML energy(sigma->0) =     -320.28821083

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.48778680 E(eV): -.32028821E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1430  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71493   -14.61410   -11.92805     0.18196    -0.34895     0.18557
  in kB     -27.31093   -29.10147   -23.75266     0.36234    -0.69487     0.36954
  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.   -27.311     -29.101     -23.753       0.362      -0.695       0.370
  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)
 -----------------------------------------------------------------------------------
      2.15713      0.27551      6.57603         0.002187     -0.000199      0.002119
     -4.29594      2.25593      9.09053        -0.002221     -0.011310     -0.007967
      0.98058     -1.67940      4.82613        -0.023832      0.019012     -0.001366
     -0.00437     -1.31179      5.14819        -0.004952      0.009269     -0.002182
      0.93855     -2.10084      3.81451        -0.005782      0.003759     -0.000036
      1.37048     -2.42485      5.52860        -0.009852      0.003856      0.000912
     -1.08135      5.12507      4.80863        -0.001488      0.001192      0.000599
     -4.19095     -3.36751      7.79939        -0.000430      0.000342      0.001379
     -3.33287     -0.84792      7.90333         0.000003     -0.000069      0.002095
     -1.67924      0.09434      9.79404         0.000474      0.002463      0.000524
     -1.71522      1.33429      2.43243         0.000187     -0.000121      0.001428
     -1.66136      1.08558      7.33614        -0.000044     -0.001335     -0.001535
     -1.02223      1.87742      4.89175         0.009118     -0.007010     -0.000142
     -0.79247      3.52547      6.94885         0.000463     -0.001333     -0.002401
     -0.74322     -1.38220      7.77491         0.000047     -0.000257      0.002863
     -0.51391     -1.06263     11.93609         0.000555     -0.000680     -0.000940
     -4.57684      1.47270      9.88014         0.005142     -0.006858      0.000752
      0.77998     -3.49350      7.71688        -0.000908     -0.000767      0.000381
      0.87838      5.52574      6.60663         0.001110     -0.000713     -0.002049
      0.80270      1.11909      3.08531         0.003065      0.001913     -0.009780
      0.86686     -1.86632      9.84291         0.002754     -0.000710      0.000076
      0.91642      1.47204      6.66434         0.002188      0.000172      0.008797
      1.55504     -4.91526      9.80937         0.002045      0.000082      0.000524
      1.91822     -1.10162      7.56638         0.000452     -0.002116     -0.001681
      1.92710     -0.53144      4.84753        -0.007161      0.005141     -0.000302
     -2.11438      1.01595     12.22730         0.000780     -0.000810      0.000961
     -5.83073     -1.32058      7.22013         0.000404     -0.000037      0.000253
     -1.68001      5.99891      7.16285         0.001955     -0.002616      0.002924
      3.41358      1.21726      3.52085         0.001889     -0.001357      0.002068
      3.74062      0.88971      6.56714         0.001937     -0.001914     -0.000939
      4.57430      3.38241      6.99635         0.000154     -0.000578     -0.000098
     -4.59781     -1.82756      8.15180        -0.000564      0.000398      0.002010
     -1.84782     -0.26831      8.20935         0.000073      0.000771      0.002056
     -1.84559     -0.32967     11.35915         0.001186      0.000081     -0.000262
     -0.64547      5.02831      6.36309         0.001492     -0.001309     -0.000186
     -0.59390      1.96925      6.46988         0.004634     -0.003069      0.002425
     -0.54963      1.97973      3.34375         0.004947     -0.001582     -0.002649
      0.73383     -1.94004      8.23322         0.000878     -0.000981      0.000474
      0.76741     -1.94464     11.44918         0.001414     -0.000956     -0.000183
      0.92746     -4.99100      8.31884         0.002262     -0.000692      0.001314
      2.13136      0.27522      3.35912         0.001600      0.001803     -0.002462
      4.97642      1.88109      6.45382         0.001843     -0.000879      0.000225
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28826886 eV

  ML energy  without entropy=     -320.28826886  ML energy(sigma->0) =     -320.28826886

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.48942571 E(eV): -.32028827E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1431  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71394   -14.61305   -11.92668     0.18119    -0.34866     0.18504
  in kB     -27.30895   -29.09939   -23.74995     0.36080    -0.69430     0.36848
  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.   -27.309     -29.099     -23.750       0.361      -0.694       0.368
  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)
 -----------------------------------------------------------------------------------
      2.15715      0.27550      6.57605         0.002181     -0.000198      0.002118
     -4.29598      2.25569      9.09036        -0.002242     -0.011295     -0.007936
      0.98007     -1.67899      4.82610        -0.023810      0.018998     -0.001369
     -0.00479     -1.31099      5.14801        -0.004947      0.009255     -0.002183
      0.93805     -2.10052      3.81451        -0.005775      0.003757     -0.000037
      1.36963     -2.42452      5.52868        -0.009841      0.003856      0.000909
     -1.08137      5.12509      4.80864        -0.001486      0.001198      0.000600
     -4.19096     -3.36751      7.79941        -0.000434      0.000345      0.001379
     -3.33287     -0.84792      7.90337         0.000006     -0.000070      0.002090
     -1.67924      0.09438      9.79405         0.000472      0.002462      0.000522
     -1.71521      1.33429      2.43245         0.000184     -0.000121      0.001431
     -1.66136      1.08555      7.33611        -0.000043     -0.001334     -0.001536
     -1.02208      1.87731      4.89175         0.009126     -0.007010     -0.000142
     -0.79247      3.52545      6.94881         0.000461     -0.001331     -0.002402
     -0.74322     -1.38221      7.77495         0.000050     -0.000256      0.002860
     -0.51390     -1.06264     11.93607         0.000555     -0.000680     -0.000942
     -4.57675      1.47259      9.88015         0.005123     -0.006881      0.000749
      0.77996     -3.49351      7.71688        -0.000907     -0.000768      0.000383
      0.87840      5.52573      6.60660         0.001109     -0.000711     -0.002046
      0.80275      1.11912      3.08515         0.003068      0.001920     -0.009791
      0.86690     -1.86633      9.84291         0.002757     -0.000707      0.000075
      0.91645      1.47204      6.66448         0.002190      0.000177      0.008804
      1.55507     -4.91526      9.80938         0.002046      0.000079      0.000525
      1.91823     -1.10165      7.56636         0.000455     -0.002118     -0.001684
      1.92698     -0.53136      4.84753        -0.007180      0.005148     -0.000302
     -2.11437      1.01594     12.22731         0.000782     -0.000809      0.000961
     -5.83073     -1.32058      7.22014         0.000402     -0.000035      0.000254
     -1.67997      5.99887      7.16289         0.001953     -0.002618      0.002928
      3.41361      1.21724      3.52088         0.001889     -0.001359      0.002069
      3.74065      0.88968      6.56713         0.001935     -0.001914     -0.000943
      4.57430      3.38240      6.99635         0.000153     -0.000577     -0.000101
     -4.59782     -1.82755      8.15182        -0.000563      0.000402      0.002010
     -1.84782     -0.26830      8.20936         0.000076      0.000771      0.002052
     -1.84558     -0.32967     11.35915         0.001185      0.000082     -0.000264
     -0.64545      5.02830      6.36309         0.001490     -0.001306     -0.000183
     -0.59386      1.96922      6.46990         0.004639     -0.003065      0.002428
     -0.54958      1.97972      3.34372         0.004948     -0.001580     -0.002651
      0.73384     -1.94004      8.23322         0.000882     -0.000982      0.000473
      0.76742     -1.94465     11.44918         0.001414     -0.000954     -0.000185
      0.92748     -4.99101      8.31885         0.002263     -0.000695      0.001317
      2.13138      0.27524      3.35910         0.001594      0.001807     -0.002463
      4.97643      1.88108      6.45382         0.001841     -0.000881      0.000226
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28832686 eV

  ML energy  without entropy=     -320.28832686  ML energy(sigma->0) =     -320.28832686

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.49106449 E(eV): -.32028833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1432  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71291   -14.61200   -11.92528     0.18040    -0.34836     0.18447
  in kB     -27.30691   -29.09730   -23.74715     0.35924    -0.69371     0.36734
  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.   -27.307     -29.097     -23.747       0.359      -0.694       0.367
  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)
 -----------------------------------------------------------------------------------
      2.15717      0.27550      6.57607         0.002176     -0.000197      0.002117
     -4.29603      2.25545      9.09018        -0.002264     -0.011281     -0.007904
      0.97957     -1.67859      4.82607        -0.023787      0.018984     -0.001373
     -0.00521     -1.31020      5.14782        -0.004952      0.009243     -0.002172
      0.93756     -2.10020      3.81451        -0.005768      0.003754     -0.000038
      1.36879     -2.42419      5.52876        -0.009829      0.003855      0.000906
     -1.08140      5.12511      4.80865        -0.001483      0.001204      0.000600
     -4.19097     -3.36750      7.79944        -0.000437      0.000347      0.001378
     -3.33287     -0.84793      7.90340         0.000009     -0.000072      0.002086
     -1.67923      0.09442      9.79406         0.000471      0.002461      0.000520
     -1.71521      1.33429      2.43248         0.000181     -0.000121      0.001435
     -1.66136      1.08553      7.33609        -0.000043     -0.001333     -0.001538
     -1.02194      1.87719      4.89175         0.009134     -0.007009     -0.000142
     -0.79246      3.52543      6.94877         0.000459     -0.001330     -0.002402
     -0.74322     -1.38221      7.77500         0.000053     -0.000254      0.002858
     -0.51389     -1.06265     11.93606         0.000554     -0.000680     -0.000944
     -4.57667      1.47248      9.88016         0.005104     -0.006904      0.000745
      0.77995     -3.49352      7.71689        -0.000905     -0.000770      0.000385
      0.87842      5.52572      6.60657         0.001108     -0.000708     -0.002043
      0.80280      1.11915      3.08500         0.003070      0.001927     -0.009802
      0.86694     -1.86634      9.84291         0.002759     -0.000705      0.000074
      0.91649      1.47204      6.66462         0.002192      0.000182      0.008812
      1.55510     -4.91525      9.80939         0.002048      0.000076      0.000525
      1.91824     -1.10169      7.56633         0.000457     -0.002120     -0.001687
      1.92687     -0.53127      4.84753        -0.007198      0.005156     -0.000302
     -2.11436      1.01592     12.22733         0.000784     -0.000808      0.000960
     -5.83072     -1.32058      7.22014         0.000401     -0.000034      0.000255
     -1.67994      5.99883      7.16294         0.001951     -0.002619      0.002932
      3.41364      1.21722      3.52091         0.001889     -0.001362      0.002070
      3.74068      0.88965      6.56711         0.001932     -0.001913     -0.000946
      4.57430      3.38239      6.99635         0.000152     -0.000577     -0.000103
     -4.59782     -1.82755      8.15184        -0.000563      0.000405      0.002010
     -1.84782     -0.26830      8.20938         0.000079      0.000770      0.002047
     -1.84557     -0.32967     11.35915         0.001185      0.000083     -0.000267
     -0.64544      5.02828      6.36308         0.001500     -0.001304     -0.000193
     -0.59382      1.96919      6.46992         0.004643     -0.003062      0.002430
     -0.54954      1.97970      3.34370         0.004949     -0.001577     -0.002654
      0.73384     -1.94005      8.23322         0.000886     -0.000983      0.000471
      0.76743     -1.94466     11.44918         0.001415     -0.000953     -0.000187
      0.92750     -4.99101      8.31886         0.002264     -0.000699      0.001319
      2.13139      0.27525      3.35908         0.001588      0.001811     -0.002465
      4.97645      1.88107      6.45382         0.001839     -0.000882      0.000227
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28838482 eV

  ML energy  without entropy=     -320.28838482  ML energy(sigma->0) =     -320.28838482

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.49270314 E(eV): -.32028838E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1433  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71193   -14.61096   -11.92392     0.17962    -0.34808     0.18394
  in kB     -27.30496   -29.09521   -23.74444     0.35769    -0.69313     0.36629
  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.   -27.305     -29.095     -23.744       0.358      -0.693       0.366
  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)
 -----------------------------------------------------------------------------------
      2.15719      0.27550      6.57609         0.002171     -0.000196      0.002115
     -4.29607      2.25520      9.09001        -0.002286     -0.011266     -0.007871
      0.97906     -1.67818      4.82604        -0.023769      0.018971     -0.001374
     -0.00564     -1.30941      5.14764        -0.004942      0.009227     -0.002174
      0.93706     -2.09988      3.81451        -0.005761      0.003752     -0.000040
      1.36795     -2.42387      5.52884        -0.009818      0.003855      0.000903
     -1.08142      5.12513      4.80866        -0.001481      0.001210      0.000600
     -4.19097     -3.36750      7.79946        -0.000441      0.000350      0.001378
     -3.33287     -0.84793      7.90343         0.000011     -0.000074      0.002081
     -1.67922      0.09446      9.79407         0.000469      0.002459      0.000518
     -1.71521      1.33429      2.43250         0.000178     -0.000121      0.001439
     -1.66136      1.08551      7.33606        -0.000042     -0.001333     -0.001540
     -1.02179      1.87708      4.89175         0.009142     -0.007008     -0.000141
     -0.79245      3.52541      6.94873         0.000457     -0.001328     -0.002403
     -0.74322     -1.38222      7.77504         0.000056     -0.000252      0.002855
     -0.51388     -1.06266     11.93604         0.000554     -0.000680     -0.000946
     -4.57659      1.47237      9.88017         0.005084     -0.006926      0.000741
      0.77993     -3.49353      7.71690        -0.000904     -0.000772      0.000387
      0.87844      5.52570      6.60653         0.001107     -0.000706     -0.002040
      0.80285      1.11918      3.08484         0.003072      0.001934     -0.009813
      0.86699     -1.86635      9.84291         0.002761     -0.000702      0.000073
      0.91652      1.47205      6.66476         0.002194      0.000186      0.008819
      1.55514     -4.91525      9.80940         0.002050      0.000073      0.000526
      1.91825     -1.10172      7.56630         0.000459     -0.002123     -0.001690
      1.92676     -0.53119      4.84752        -0.007217      0.005163     -0.000303
     -2.11435      1.01591     12.22734         0.000786     -0.000808      0.000960
     -5.83071     -1.32058      7.22015         0.000400     -0.000032      0.000257
     -1.67991      5.99878      7.16299         0.001950     -0.002621      0.002936
      3.41367      1.21719      3.52095         0.001890     -0.001365      0.002072
      3.74071      0.88962      6.56710         0.001930     -0.001913     -0.000949
      4.57430      3.38239      6.99634         0.000151     -0.000577     -0.000106
     -4.59783     -1.82755      8.15185        -0.000563      0.000409      0.002010
     -1.84782     -0.26829      8.20940         0.000082      0.000769      0.002042
     -1.84556     -0.32967     11.35915         0.001184      0.000085     -0.000269
     -0.64543      5.02827      6.36308         0.001498     -0.001301     -0.000191
     -0.59377      1.96916      6.46994         0.004648     -0.003059      0.002432
     -0.54949      1.97969      3.34367         0.004950     -0.001575     -0.002657
      0.73385     -1.94006      8.23323         0.000890     -0.000984      0.000470
      0.76745     -1.94467     11.44918         0.001415     -0.000952     -0.000189
      0.92752     -4.99102      8.31888         0.002265     -0.000703      0.001322
      2.13141      0.27527      3.35905         0.001582      0.001815     -0.002466
      4.97647      1.88106      6.45382         0.001838     -0.000883      0.000227
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28844275 eV

  ML energy  without entropy=     -320.28844275  ML energy(sigma->0) =     -320.28844275

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.49434165 E(eV): -.32028844E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1434  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.71095   -14.60992   -11.92257     0.17885    -0.34779     0.18341
  in kB     -27.30301   -29.09316   -23.74175     0.35614    -0.69256     0.36524
  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.   -27.303     -29.093     -23.742       0.356      -0.693       0.365
  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)
 -----------------------------------------------------------------------------------
      2.15721      0.27550      6.57611         0.002165     -0.000195      0.002114
     -4.29612      2.25496      9.08984        -0.002307     -0.011251     -0.007839
      0.97855     -1.67778      4.82601        -0.023751      0.018957     -0.001376
     -0.00606     -1.30861      5.14745        -0.004930      0.009211     -0.002178
      0.93657     -2.09956      3.81450        -0.005753      0.003747     -0.000040
      1.36711     -2.42354      5.52892        -0.009806      0.003855      0.000899
     -1.08145      5.12515      4.80867        -0.001479      0.001216      0.000601
     -4.19098     -3.36749      7.79948        -0.000444      0.000352      0.001377
     -3.33287     -0.84793      7.90347         0.000014     -0.000076      0.002076
     -1.67921      0.09450      9.79408         0.000466      0.002461      0.000515
     -1.71520      1.33428      2.43252         0.000175     -0.000122      0.001443
     -1.66136      1.08549      7.33604        -0.000041     -0.001332     -0.001541
     -1.02165      1.87697      4.89174         0.009151     -0.007008     -0.000141
     -0.79244      3.52539      6.94869         0.000455     -0.001327     -0.002404
     -0.74322     -1.38222      7.77509         0.000060     -0.000250      0.002852
     -0.51387     -1.06267     11.93603         0.000553     -0.000679     -0.000948
     -4.57651      1.47226      9.88019         0.005065     -0.006948      0.000738
      0.77992     -3.49355      7.71690        -0.000902     -0.000773      0.000390
      0.87846      5.52569      6.60650         0.001106     -0.000703     -0.002037
      0.80290      1.11921      3.08469         0.003074      0.001941     -0.009824
      0.86703     -1.86636      9.84291         0.002764     -0.000700      0.000072
      0.91656      1.47205      6.66490         0.002196      0.000191      0.008827
      1.55517     -4.91525      9.80941         0.002051      0.000070      0.000527
      1.91825     -1.10176      7.56628         0.000461     -0.002125     -0.001694
      1.92664     -0.53111      4.84752        -0.007237      0.005170     -0.000303
     -2.11433      1.01590     12.22736         0.000788     -0.000807      0.000959
     -5.83071     -1.32058      7.22015         0.000398     -0.000030      0.000258
     -1.67988      5.99874      7.16303         0.001948     -0.002623      0.002940
      3.41370      1.21717      3.52098         0.001890     -0.001368      0.002073
      3.74075      0.88959      6.56709         0.001928     -0.001913     -0.000952
      4.57431      3.38238      6.99634         0.000150     -0.000577     -0.000109
     -4.59784     -1.82754      8.15187        -0.000562      0.000413      0.002009
     -1.84782     -0.26828      8.20942         0.000085      0.000768      0.002037
     -1.84555     -0.32967     11.35914         0.001183      0.000086     -0.000272
     -0.64541      5.02826      6.36308         0.001495     -0.001297     -0.000187
     -0.59373      1.96914      6.46996         0.004653     -0.003055      0.002435
     -0.54945      1.97968      3.34365         0.004951     -0.001572     -0.002659
      0.73386     -1.94007      8.23323         0.000894     -0.000986      0.000468
      0.76746     -1.94468     11.44918         0.001416     -0.000950     -0.000191
      0.92754     -4.99102      8.31889         0.002266     -0.000706      0.001324
      2.13142      0.27529      3.35903         0.001576      0.001818     -0.002468
      4.97648      1.88106      6.45382         0.001836     -0.000885      0.000228
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28850064 eV

  ML energy  without entropy=     -320.28850064  ML energy(sigma->0) =     -320.28850064

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.49598001 E(eV): -.32028850E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1435  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70993   -14.60886   -11.92120     0.17803    -0.34749     0.18287
  in kB     -27.30098   -29.09104   -23.73903     0.35453    -0.69196     0.36415
  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.   -27.301     -29.091     -23.739       0.354      -0.692       0.364
  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)
 -----------------------------------------------------------------------------------
      2.15723      0.27550      6.57613         0.002159     -0.000194      0.002113
     -4.29617      2.25472      9.08967        -0.002329     -0.011235     -0.007806
      0.97804     -1.67737      4.82598        -0.023729      0.018942     -0.001378
     -0.00648     -1.30782      5.14727        -0.004921      0.009196     -0.002180
      0.93607     -2.09924      3.81450        -0.005746      0.003745     -0.000040
      1.36627     -2.42321      5.52899        -0.009794      0.003854      0.000896
     -1.08147      5.12516      4.80868        -0.001477      0.001222      0.000601
     -4.19099     -3.36749      7.79950        -0.000448      0.000355      0.001377
     -3.33287     -0.84793      7.90350         0.000016     -0.000077      0.002071
     -1.67921      0.09454      9.79409         0.000465      0.002460      0.000513
     -1.71520      1.33428      2.43254         0.000172     -0.000122      0.001447
     -1.66136      1.08547      7.33601        -0.000040     -0.001331     -0.001543
     -1.02150      1.87686      4.89174         0.009159     -0.007007     -0.000141
     -0.79244      3.52537      6.94866         0.000453     -0.001325     -0.002405
     -0.74322     -1.38223      7.77514         0.000063     -0.000249      0.002849
     -0.51386     -1.06269     11.93601         0.000553     -0.000679     -0.000950
     -4.57642      1.47216      9.88020         0.005046     -0.006971      0.000734
      0.77990     -3.49356      7.71691        -0.000901     -0.000775      0.000392
      0.87847      5.52568      6.60647         0.001105     -0.000701     -0.002034
      0.80295      1.11924      3.08453         0.003076      0.001949     -0.009834
      0.86707     -1.86637      9.84291         0.002766     -0.000697      0.000071
      0.91659      1.47205      6.66505         0.002197      0.000196      0.008834
      1.55520     -4.91525      9.80942         0.002053      0.000068      0.000528
      1.91826     -1.10179      7.56625         0.000464     -0.002128     -0.001697
      1.92653     -0.53103      4.84751        -0.007256      0.005177     -0.000303
     -2.11432      1.01589     12.22737         0.000789     -0.000806      0.000958
     -5.83070     -1.32058      7.22015         0.000397     -0.000028      0.000259
     -1.67985      5.99870      7.16308         0.001947     -0.002625      0.002943
      3.41373      1.21715      3.52101         0.001891     -0.001370      0.002075
      3.74078      0.88956      6.56707         0.001925     -0.001913     -0.000955
      4.57431      3.38237      6.99634         0.000149     -0.000576     -0.000111
     -4.59784     -1.82754      8.15189        -0.000555      0.000413      0.002005
     -1.84782     -0.26828      8.20944         0.000087      0.000768      0.002032
     -1.84554     -0.32967     11.35914         0.001183      0.000087     -0.000274
     -0.64540      5.02825      6.36308         0.001492     -0.001293     -0.000184
     -0.59369      1.96911      6.46999         0.004658     -0.003051      0.002438
     -0.54940      1.97966      3.34362         0.004953     -0.001569     -0.002662
      0.73387     -1.94008      8.23324         0.000899     -0.000987      0.000466
      0.76747     -1.94469     11.44917         0.001416     -0.000949     -0.000193
      0.92757     -4.99103      8.31890         0.002267     -0.000710      0.001327
      2.13144      0.27530      3.35901         0.001569      0.001822     -0.002470
      4.97650      1.88105      6.45383         0.001827     -0.000882      0.000232
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28855849 eV

  ML energy  without entropy=     -320.28855849  ML energy(sigma->0) =     -320.28855849

      MLFF:  cpu time      0.0098: real time      0.0192
     LOOP+:  cpu time      0.0098: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.49761821 E(eV): -.32028856E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1436  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70895   -14.60781   -11.91985     0.17724    -0.34720     0.18234
  in kB     -27.29902   -29.08895   -23.73635     0.35295    -0.69139     0.36310
  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     -29.089     -23.736       0.353      -0.691       0.363
  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)
 -----------------------------------------------------------------------------------
      2.15725      0.27549      6.57615         0.002154     -0.000193      0.002112
     -4.29621      2.25448      9.08950        -0.002350     -0.011218     -0.007774
      0.97753     -1.67696      4.82595        -0.023702      0.018924     -0.001383
     -0.00690     -1.30703      5.14708        -0.004916      0.009183     -0.002181
      0.93558     -2.09892      3.81450        -0.005739      0.003743     -0.000041
      1.36542     -2.42288      5.52907        -0.009782      0.003853      0.000893
     -1.08149      5.12518      4.80869        -0.001474      0.001228      0.000601
     -4.19099     -3.36748      7.79952        -0.000452      0.000356      0.001376
     -3.33287     -0.84793      7.90353         0.000019     -0.000079      0.002066
     -1.67920      0.09458      9.79410         0.000463      0.002458      0.000511
     -1.71520      1.33428      2.43257         0.000169     -0.000122      0.001451
     -1.66136      1.08545      7.33599        -0.000039     -0.001330     -0.001544
     -1.02135      1.87675      4.89174         0.009167     -0.007006     -0.000141
     -0.79243      3.52535      6.94862         0.000451     -0.001323     -0.002406
     -0.74322     -1.38223      7.77518         0.000067     -0.000247      0.002846
     -0.51386     -1.06270     11.93600         0.000552     -0.000679     -0.000952
     -4.57634      1.47205      9.88021         0.005026     -0.006994      0.000731
      0.77989     -3.49357      7.71691        -0.000899     -0.000776      0.000394
      0.87849      5.52567      6.60644         0.001104     -0.000698     -0.002031
      0.80300      1.11927      3.08437         0.003078      0.001956     -0.009845
      0.86712     -1.86638      9.84291         0.002768     -0.000694      0.000070
      0.91663      1.47205      6.66519         0.002199      0.000200      0.008842
      1.55523     -4.91525      9.80942         0.002055      0.000065      0.000529
      1.91827     -1.10182      7.56622         0.000466     -0.002130     -0.001701
      1.92641     -0.53095      4.84751        -0.007276      0.005184     -0.000304
     -2.11431      1.01587     12.22739         0.000791     -0.000805      0.000958
     -5.83069     -1.32058      7.22016         0.000395     -0.000027      0.000261
     -1.67982      5.99866      7.16313         0.001946     -0.002627      0.002947
      3.41376      1.21713      3.52104         0.001891     -0.001373      0.002076
      3.74081      0.88953      6.56706         0.001923     -0.001913     -0.000958
      4.57431      3.38236      6.99634         0.000148     -0.000576     -0.000114
     -4.59785     -1.82754      8.15191        -0.000555      0.000418      0.002004
     -1.84782     -0.26827      8.20946         0.000090      0.000767      0.002027
     -1.84553     -0.32967     11.35914         0.001182      0.000088     -0.000277
     -0.64538      5.02824      6.36308         0.001489     -0.001289     -0.000180
     -0.59365      1.96908      6.47001         0.004662     -0.003048      0.002440
     -0.54936      1.97965      3.34360         0.004954     -0.001566     -0.002665
      0.73388     -1.94009      8.23324         0.000903     -0.000989      0.000465
      0.76749     -1.94470     11.44917         0.001417     -0.000947     -0.000194
      0.92759     -4.99104      8.31891         0.002267     -0.000714      0.001329
      2.13145      0.27532      3.35899         0.001563      0.001825     -0.002471
      4.97652      1.88104      6.45383         0.001826     -0.000884      0.000232
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28861631 eV

  ML energy  without entropy=     -320.28861631  ML energy(sigma->0) =     -320.28861631

      MLFF:  cpu time      0.0109: real time      0.0120
     LOOP+:  cpu time      0.0109: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.49925626 E(eV): -.32028862E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1437  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70797   -14.60676   -11.91851     0.17645    -0.34692     0.18181
  in kB     -27.29707   -29.08686   -23.73367     0.35136    -0.69083     0.36205
  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.   -27.297     -29.087     -23.734       0.351      -0.691       0.362
  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)
 -----------------------------------------------------------------------------------
      2.15727      0.27549      6.57617         0.002148     -0.000192      0.002110
     -4.29626      2.25424      9.08933        -0.002372     -0.011201     -0.007741
      0.97702     -1.67656      4.82593        -0.023671      0.018905     -0.001388
     -0.00733     -1.30624      5.14689        -0.004914      0.009170     -0.002181
      0.93509     -2.09860      3.81449        -0.005733      0.003741     -0.000042
      1.36458     -2.42255      5.52915        -0.009770      0.003852      0.000890
     -1.08152      5.12520      4.80870        -0.001472      0.001233      0.000600
     -4.19100     -3.36747      7.79955        -0.000455      0.000358      0.001376
     -3.33287     -0.84793      7.90357         0.000021     -0.000080      0.002061
     -1.67919      0.09462      9.79410         0.000462      0.002457      0.000510
     -1.71519      1.33428      2.43259         0.000166     -0.000122      0.001455
     -1.66137      1.08543      7.33596        -0.000038     -0.001329     -0.001546
     -1.02121      1.87663      4.89174         0.009176     -0.007005     -0.000141
     -0.79242      3.52532      6.94858         0.000448     -0.001322     -0.002407
     -0.74322     -1.38223      7.77523         0.000070     -0.000246      0.002843
     -0.51385     -1.06271     11.93598         0.000552     -0.000679     -0.000954
     -4.57626      1.47194      9.88022         0.005006     -0.007016      0.000727
      0.77988     -3.49358      7.71692        -0.000898     -0.000778      0.000396
      0.87851      5.52566      6.60640         0.001103     -0.000696     -0.002028
      0.80305      1.11931      3.08422         0.003080      0.001963     -0.009856
      0.86716     -1.86640      9.84292         0.002771     -0.000692      0.000069
      0.91666      1.47206      6.66533         0.002201      0.000205      0.008849
      1.55527     -4.91525      9.80943         0.002056      0.000062      0.000531
      1.91827     -1.10186      7.56620         0.000468     -0.002132     -0.001704
      1.92630     -0.53086      4.84750        -0.007296      0.005191     -0.000304
     -2.11430      1.01586     12.22740         0.000793     -0.000804      0.000957
     -5.83069     -1.32058      7.22016         0.000394     -0.000025      0.000262
     -1.67979      5.99862      7.16317         0.001945     -0.002629      0.002951
      3.41379      1.21711      3.52108         0.001891     -0.001376      0.002078
      3.74084      0.88950      6.56704         0.001920     -0.001913     -0.000962
      4.57431      3.38235      6.99634         0.000147     -0.000575     -0.000117
     -4.59785     -1.82753      8.15193        -0.000556      0.000423      0.002004
     -1.84782     -0.26826      8.20948         0.000093      0.000766      0.002022
     -1.84552     -0.32966     11.35914         0.001182      0.000089     -0.000279
     -0.64537      5.02822      6.36308         0.001486     -0.001286     -0.000177
     -0.59360      1.96905      6.47003         0.004667     -0.003044      0.002443
     -0.54931      1.97963      3.34358         0.004955     -0.001563     -0.002668
      0.73388     -1.94010      8.23325         0.000907     -0.000990      0.000463
      0.76750     -1.94471     11.44917         0.001417     -0.000946     -0.000196
      0.92761     -4.99104      8.31892         0.002268     -0.000717      0.001332
      2.13147      0.27534      3.35896         0.001557      0.001829     -0.002473
      4.97654      1.88103      6.45383         0.001825     -0.000886      0.000233
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28867408 eV

  ML energy  without entropy=     -320.28867408  ML energy(sigma->0) =     -320.28867408

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.50089416 E(eV): -.32028867E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1438  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70699   -14.60571   -11.91716     0.17564    -0.34663     0.18128
  in kB     -27.29512   -29.08476   -23.73099     0.34976    -0.69026     0.36100
  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.   -27.295     -29.085     -23.731       0.350      -0.690       0.361
  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)
 -----------------------------------------------------------------------------------
      2.15729      0.27549      6.57619         0.002142     -0.000192      0.002109
     -4.29631      2.25400      9.08916        -0.002393     -0.011183     -0.007708
      0.97651     -1.67615      4.82590        -0.023640      0.018886     -0.001393
     -0.00775     -1.30545      5.14671        -0.004914      0.009158     -0.002180
      0.93459     -2.09828      3.81449        -0.005726      0.003739     -0.000043
      1.36374     -2.42222      5.52923        -0.009757      0.003851      0.000887
     -1.08154      5.12522      4.80871        -0.001469      0.001239      0.000601
     -4.19101     -3.36747      7.79957        -0.000459      0.000359      0.001375
     -3.33287     -0.84793      7.90360         0.000024     -0.000082      0.002056
     -1.67918      0.09465      9.79411         0.000460      0.002455      0.000508
     -1.71519      1.33428      2.43261         0.000163     -0.000122      0.001459
     -1.66137      1.08541      7.33594        -0.000037     -0.001328     -0.001547
     -1.02106      1.87652      4.89173         0.009184     -0.007004     -0.000140
     -0.79241      3.52530      6.94854         0.000446     -0.001320     -0.002407
     -0.74322     -1.38224      7.77527         0.000074     -0.000244      0.002840
     -0.51384     -1.06272     11.93597         0.000551     -0.000678     -0.000956
     -4.57618      1.47183      9.88023         0.004986     -0.007038      0.000724
      0.77986     -3.49360      7.71693        -0.000896     -0.000780      0.000399
      0.87853      5.52565      6.60637         0.001102     -0.000694     -0.002024
      0.80310      1.11934      3.08406         0.003082      0.001970     -0.009867
      0.86721     -1.86641      9.84292         0.002773     -0.000689      0.000068
      0.91670      1.47206      6.66547         0.002203      0.000210      0.008857
      1.55530     -4.91525      9.80944         0.002058      0.000059      0.000532
      1.91828     -1.10189      7.56617         0.000470     -0.002135     -0.001707
      1.92618     -0.53078      4.84750        -0.007317      0.005198     -0.000305
     -2.11428      1.01585     12.22742         0.000794     -0.000804      0.000957
     -5.83068     -1.32058      7.22017         0.000392     -0.000024      0.000264
     -1.67976      5.99857      7.16322         0.001944     -0.002631      0.002955
      3.41382      1.21709      3.52111         0.001891     -0.001379      0.002079
      3.74087      0.88947      6.56702         0.001917     -0.001912     -0.000965
      4.57432      3.38234      6.99634         0.000146     -0.000575     -0.000119
     -4.59786     -1.82753      8.15195        -0.000556      0.000428      0.002003
     -1.84782     -0.26826      8.20950         0.000096      0.000765      0.002017
     -1.84551     -0.32966     11.35913         0.001182      0.000091     -0.000282
     -0.64536      5.02821      6.36307         0.001484     -0.001282     -0.000174
     -0.59356      1.96902      6.47005         0.004672     -0.003040      0.002446
     -0.54927      1.97962      3.34355         0.004956     -0.001560     -0.002670
      0.73389     -1.94011      8.23325         0.000911     -0.000991      0.000461
      0.76751     -1.94471     11.44917         0.001418     -0.000944     -0.000198
      0.92763     -4.99105      8.31894         0.002269     -0.000721      0.001334
      2.13148      0.27535      3.35894         0.001550      0.001832     -0.002475
      4.97655      1.88102      6.45383         0.001824     -0.000888      0.000233
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28873182 eV

  ML energy  without entropy=     -320.28873182  ML energy(sigma->0) =     -320.28873182

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.50253192 E(eV): -.32028873E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1439  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70601   -14.60465   -11.91582     0.17484    -0.34635     0.18076
  in kB     -27.29317   -29.08266   -23.72832     0.34816    -0.68970     0.35995
  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.   -27.293     -29.083     -23.728       0.348      -0.690       0.360
  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)
 -----------------------------------------------------------------------------------
      2.15731      0.27549      6.57621         0.002136     -0.000191      0.002108
     -4.29636      2.25376      9.08899        -0.002415     -0.011165     -0.007674
      0.97601     -1.67575      4.82587        -0.023610      0.018868     -0.001398
     -0.00817     -1.30466      5.14652        -0.004911      0.009145     -0.002179
      0.93410     -2.09795      3.81449        -0.005719      0.003736     -0.000046
      1.36290     -2.42189      5.52930        -0.009744      0.003849      0.000885
     -1.08156      5.12524      4.80871        -0.001467      0.001245      0.000601
     -4.19102     -3.36746      7.79959        -0.000463      0.000360      0.001375
     -3.33287     -0.84793      7.90363         0.000027     -0.000083      0.002051
     -1.67917      0.09469      9.79412         0.000458      0.002454      0.000506
     -1.71519      1.33427      2.43264         0.000160     -0.000122      0.001463
     -1.66137      1.08538      7.33591        -0.000036     -0.001327     -0.001549
     -1.02092      1.87641      4.89173         0.009193     -0.007003     -0.000140
     -0.79241      3.52528      6.94850         0.000444     -0.001319     -0.002408
     -0.74321     -1.38224      7.77532         0.000078     -0.000243      0.002836
     -0.51383     -1.06273     11.93595         0.000551     -0.000678     -0.000959
     -4.57609      1.47171      9.88025         0.004966     -0.007060      0.000720
      0.77985     -3.49361      7.71693        -0.000895     -0.000781      0.000401
      0.87854      5.52564      6.60634         0.001100     -0.000692     -0.002021
      0.80315      1.11937      3.08390         0.003084      0.001978     -0.009877
      0.86725     -1.86642      9.84292         0.002775     -0.000687      0.000066
      0.91673      1.47206      6.66561         0.002205      0.000214      0.008864
      1.55533     -4.91525      9.80945         0.002059      0.000056      0.000533
      1.91829     -1.10192      7.56614         0.000472     -0.002137     -0.001711
      1.92607     -0.53070      4.84749        -0.007337      0.005205     -0.000305
     -2.11427      1.01583     12.22743         0.000796     -0.000803      0.000956
     -5.83067     -1.32058      7.22017         0.000391     -0.000022      0.000265
     -1.67972      5.99853      7.16327         0.001942     -0.002632      0.002959
      3.41385      1.21706      3.52114         0.001892     -0.001382      0.002081
      3.74090      0.88943      6.56701         0.001914     -0.001912     -0.000968
      4.57432      3.38233      6.99633         0.000145     -0.000574     -0.000122
     -4.59786     -1.82753      8.15196        -0.000557      0.000433      0.002003
     -1.84782     -0.26825      8.20951         0.000099      0.000765      0.002012
     -1.84550     -0.32966     11.35913         0.001181      0.000092     -0.000285
     -0.64534      5.02820      6.36307         0.001481     -0.001278     -0.000172
     -0.59352      1.96900      6.47008         0.004676     -0.003036      0.002448
     -0.54922      1.97960      3.34353         0.004957     -0.001557     -0.002673
      0.73390     -1.94012      8.23325         0.000915     -0.000993      0.000459
      0.76752     -1.94472     11.44917         0.001419     -0.000943     -0.000200
      0.92765     -4.99106      8.31895         0.002270     -0.000725      0.001337
      2.13150      0.27537      3.35892         0.001544      0.001835     -0.002476
      4.97657      1.88102      6.45383         0.001823     -0.000890      0.000233
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28878952 eV

  ML energy  without entropy=     -320.28878952  ML energy(sigma->0) =     -320.28878952

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.50416954 E(eV): -.32028879E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1440  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70504   -14.60360   -11.91449     0.17403    -0.34607     0.18023
  in kB     -27.29124   -29.08056   -23.72566     0.34656    -0.68913     0.35890
  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.   -27.291     -29.080     -23.726       0.346      -0.689       0.359
  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)
 -----------------------------------------------------------------------------------
      2.15733      0.27549      6.57623         0.002130     -0.000190      0.002107
     -4.29641      2.25352      9.08883        -0.002436     -0.011147     -0.007640
      0.97550     -1.67534      4.82584        -0.023583      0.018851     -0.001401
     -0.00860     -1.30387      5.14633        -0.004905      0.009130     -0.002179
      0.93360     -2.09763      3.81449        -0.005712      0.003733     -0.000049
      1.36206     -2.42156      5.52938        -0.009731      0.003847      0.000883
     -1.08159      5.12526      4.80872        -0.001464      0.001250      0.000601
     -4.19102     -3.36746      7.79961        -0.000466      0.000361      0.001374
     -3.33287     -0.84793      7.90367         0.000029     -0.000085      0.002046
     -1.67917      0.09473      9.79413         0.000457      0.002453      0.000504
     -1.71519      1.33427      2.43266         0.000157     -0.000121      0.001467
     -1.66137      1.08536      7.33589        -0.000035     -0.001326     -0.001550
     -1.02077      1.87630      4.89173         0.009201     -0.007001     -0.000140
     -0.79240      3.52526      6.94846         0.000442     -0.001317     -0.002408
     -0.74321     -1.38225      7.77537         0.000081     -0.000242      0.002833
     -0.51382     -1.06274     11.93594         0.000550     -0.000678     -0.000961
     -4.57601      1.47160      9.88026         0.004946     -0.007081      0.000716
      0.77983     -3.49362      7.71694        -0.000894     -0.000783      0.000403
      0.87856      5.52562      6.60630         0.001098     -0.000689     -0.002018
      0.80319      1.11940      3.08374         0.003086      0.001985     -0.009888
      0.86730     -1.86643      9.84292         0.002778     -0.000684      0.000065
      0.91677      1.47207      6.66575         0.002207      0.000219      0.008872
      1.55536     -4.91524      9.80946         0.002061      0.000053      0.000534
      1.91830     -1.10196      7.56611         0.000474     -0.002140     -0.001715
      1.92595     -0.53061      4.84749        -0.007356      0.005213     -0.000306
     -2.11426      1.01582     12.22745         0.000797     -0.000802      0.000956
     -5.83067     -1.32058      7.22017         0.000390     -0.000021      0.000266
     -1.67969      5.99849      7.16332         0.001941     -0.002633      0.002963
      3.41388      1.21704      3.52118         0.001892     -0.001385      0.002083
      3.74093      0.88940      6.56699         0.001912     -0.001912     -0.000971
      4.57432      3.38232      6.99633         0.000144     -0.000573     -0.000124
     -4.59787     -1.82752      8.15198        -0.000558      0.000438      0.002003
     -1.84782     -0.26824      8.20953         0.000102      0.000764      0.002007
     -1.84549     -0.32966     11.35913         0.001181      0.000093     -0.000287
     -0.64533      5.02819      6.36307         0.001479     -0.001274     -0.000170
     -0.59348      1.96897      6.47010         0.004681     -0.003033      0.002451
     -0.54918      1.97959      3.34350         0.004958     -0.001554     -0.002676
      0.73391     -1.94013      8.23326         0.000919     -0.000994      0.000457
      0.76754     -1.94473     11.44917         0.001419     -0.000941     -0.000202
      0.92767     -4.99106      8.31896         0.002271     -0.000729      0.001340
      2.13151      0.27539      3.35890         0.001537      0.001839     -0.002478
      4.97659      1.88101      6.45384         0.001822     -0.000892      0.000234
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28884717 eV

  ML energy  without entropy=     -320.28884717  ML energy(sigma->0) =     -320.28884717

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.50580701 E(eV): -.32028885E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1441  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70407   -14.60254   -11.91315     0.17322    -0.34579     0.17971
  in kB     -27.28931   -29.07846   -23.72300     0.34494    -0.68857     0.35786
  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.   -27.289     -29.078     -23.723       0.345      -0.689       0.358
  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)
 -----------------------------------------------------------------------------------
      2.15735      0.27548      6.57626         0.002124     -0.000189      0.002105
     -4.29646      2.25328      9.08866        -0.002458     -0.011129     -0.007606
      0.97499     -1.67494      4.82581        -0.023559      0.018834     -0.001404
     -0.00902     -1.30308      5.14615        -0.004897      0.009114     -0.002180
      0.93311     -2.09731      3.81448        -0.005704      0.003730     -0.000051
      1.36122     -2.42123      5.52946        -0.009718      0.003845      0.000880
     -1.08161      5.12528      4.80873        -0.001461      0.001256      0.000602
     -4.19103     -3.36745      7.79963        -0.000470      0.000363      0.001374
     -3.33287     -0.84794      7.90370         0.000032     -0.000086      0.002040
     -1.67916      0.09477      9.79414         0.000455      0.002451      0.000502
     -1.71518      1.33427      2.43268         0.000153     -0.000121      0.001471
     -1.66137      1.08534      7.33587        -0.000034     -0.001325     -0.001552
     -1.02062      1.87618      4.89173         0.009210     -0.007000     -0.000140
     -0.79239      3.52524      6.94842         0.000439     -0.001315     -0.002409
     -0.74321     -1.38225      7.77541         0.000085     -0.000241      0.002830
     -0.51381     -1.06275     11.93592         0.000550     -0.000678     -0.000963
     -4.57593      1.47149      9.88027         0.004926     -0.007103      0.000712
      0.77982     -3.49363      7.71694        -0.000892     -0.000785      0.000406
      0.87858      5.52561      6.60627         0.001097     -0.000687     -0.002014
      0.80324      1.11943      3.08359         0.003088      0.001992     -0.009899
      0.86734     -1.86644      9.84292         0.002780     -0.000681      0.000064
      0.91681      1.47207      6.66589         0.002209      0.000224      0.008880
      1.55540     -4.91524      9.80947         0.002062      0.000050      0.000535
      1.91830     -1.10199      7.56609         0.000477     -0.002142     -0.001718
      1.92584     -0.53053      4.84748        -0.007376      0.005220     -0.000307
     -2.11425      1.01581     12.22746         0.000799     -0.000801      0.000955
     -5.83066     -1.32058      7.22018         0.000388     -0.000019      0.000268
     -1.67966      5.99845      7.16336         0.001939     -0.002635      0.002967
      3.41391      1.21702      3.52121         0.001892     -0.001388      0.002084
      3.74096      0.88937      6.56698         0.001909     -0.001912     -0.000974
      4.57432      3.38231      6.99633         0.000142     -0.000573     -0.000127
     -4.59787     -1.82752      8.15200        -0.000558      0.000443      0.002002
     -1.84782     -0.26823      8.20955         0.000105      0.000763      0.002002
     -1.84548     -0.32966     11.35913         0.001180      0.000094     -0.000290
     -0.64532      5.02818      6.36307         0.001477     -0.001271     -0.000168
     -0.59343      1.96894      6.47012         0.004685     -0.003029      0.002453
     -0.54913      1.97958      3.34348         0.004959     -0.001551     -0.002679
      0.73392     -1.94013      8.23326         0.000923     -0.000996      0.000455
      0.76755     -1.94474     11.44916         0.001420     -0.000939     -0.000204
      0.92769     -4.99107      8.31897         0.002272     -0.000733      0.001342
      2.13153      0.27540      3.35887         0.001530      0.001842     -0.002480
      4.97660      1.88100      6.45384         0.001821     -0.000894      0.000234
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28890478 eV

  ML energy  without entropy=     -320.28890478  ML energy(sigma->0) =     -320.28890478

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.50744432 E(eV): -.32028890E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1442  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70311   -14.60149   -11.91183     0.17241    -0.34551     0.17918
  in kB     -27.28739   -29.07636   -23.72036     0.34332    -0.68801     0.35681
  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.   -27.287     -29.076     -23.720       0.343      -0.688       0.357
  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)
 -----------------------------------------------------------------------------------
      2.15738      0.27548      6.57628         0.002118     -0.000189      0.002104
     -4.29651      2.25303      9.08849        -0.002479     -0.011110     -0.007571
      0.97448     -1.67453      4.82578        -0.023536      0.018817     -0.001407
     -0.00944     -1.30229      5.14596        -0.004889      0.009098     -0.002180
      0.93262     -2.09699      3.81448        -0.005696      0.003728     -0.000053
      1.36038     -2.42090      5.52953        -0.009705      0.003844      0.000876
     -1.08164      5.12530      4.80874        -0.001459      0.001261      0.000603
     -4.19104     -3.36745      7.79966        -0.000474      0.000365      0.001373
     -3.33287     -0.84794      7.90373         0.000034     -0.000088      0.002035
     -1.67915      0.09481      9.79415         0.000454      0.002450      0.000500
     -1.71518      1.33427      2.43270         0.000150     -0.000121      0.001476
     -1.66137      1.08532      7.33584        -0.000033     -0.001324     -0.001553
     -1.02047      1.87607      4.89173         0.009218     -0.006999     -0.000139
     -0.79238      3.52522      6.94839         0.000437     -0.001314     -0.002409
     -0.74321     -1.38225      7.77546         0.000089     -0.000239      0.002826
     -0.51380     -1.06276     11.93591         0.000549     -0.000677     -0.000965
     -4.57585      1.47138      9.88028         0.004906     -0.007124      0.000708
      0.77980     -3.49365      7.71695        -0.000891     -0.000786      0.000408
      0.87860      5.52560      6.60624         0.001095     -0.000685     -0.002011
      0.80329      1.11946      3.08343         0.003091      0.001999     -0.009910
      0.86739     -1.86645      9.84292         0.002782     -0.000679      0.000063
      0.91684      1.47207      6.66604         0.002211      0.000229      0.008887
      1.55543     -4.91524      9.80947         0.002064      0.000046      0.000536
      1.91831     -1.10203      7.56606         0.000479     -0.002145     -0.001722
      1.92572     -0.53045      4.84748        -0.007395      0.005227     -0.000308
     -2.11423      1.01580     12.22748         0.000800     -0.000800      0.000954
     -5.83065     -1.32058      7.22018         0.000387     -0.000017      0.000269
     -1.67963      5.99841      7.16341         0.001937     -0.002636      0.002972
      3.41394      1.21700      3.52124         0.001892     -0.001391      0.002086
      3.74099      0.88934      6.56696         0.001906     -0.001912     -0.000978
      4.57433      3.38230      6.99633         0.000141     -0.000573     -0.000130
     -4.59788     -1.82751      8.15202        -0.000559      0.000448      0.002002
     -1.84781     -0.26823      8.20957         0.000108      0.000762      0.001997
     -1.84546     -0.32966     11.35912         0.001179      0.000095     -0.000292
     -0.64530      5.02816      6.36307         0.001475     -0.001267     -0.000167
     -0.59339      1.96891      6.47014         0.004690     -0.003025      0.002456
     -0.54908      1.97956      3.34345         0.004959     -0.001548     -0.002681
      0.73392     -1.94014      8.23327         0.000927     -0.000997      0.000453
      0.76756     -1.94475     11.44916         0.001421     -0.000938     -0.000206
      0.92771     -4.99108      8.31899         0.002272     -0.000737      0.001345
      2.13154      0.27542      3.35885         0.001523      0.001846     -0.002481
      4.97662      1.88099      6.45384         0.001819     -0.000896      0.000235
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28896235 eV

  ML energy  without entropy=     -320.28896235  ML energy(sigma->0) =     -320.28896235

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.50908147 E(eV): -.32028896E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1443  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70215   -14.60043   -11.91050     0.17159    -0.34523     0.17866
  in kB     -27.28548   -29.07426   -23.71772     0.34170    -0.68746     0.35577
  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.   -27.285     -29.074     -23.718       0.342      -0.687       0.356
  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)
 -----------------------------------------------------------------------------------
      2.15740      0.27548      6.57630         0.002112     -0.000188      0.002103
     -4.29656      2.25279      9.08832        -0.002500     -0.011090     -0.007537
      0.97397     -1.67412      4.82575        -0.023511      0.018798     -0.001411
     -0.00986     -1.30150      5.14577        -0.004881      0.009082     -0.002180
      0.93213     -2.09667      3.81447        -0.005688      0.003725     -0.000053
      1.35954     -2.42057      5.52961        -0.009691      0.003843      0.000873
     -1.08166      5.12532      4.80875        -0.001456      0.001266      0.000604
     -4.19104     -3.36744      7.79968        -0.000478      0.000367      0.001372
     -3.33287     -0.84794      7.90377         0.000037     -0.000090      0.002030
     -1.67914      0.09485      9.79415         0.000452      0.002449      0.000498
     -1.71518      1.33427      2.43273         0.000147     -0.000121      0.001480
     -1.66137      1.08530      7.33582        -0.000032     -0.001323     -0.001554
     -1.02033      1.87596      4.89172         0.009227     -0.006997     -0.000139
     -0.79238      3.52520      6.94835         0.000434     -0.001312     -0.002410
     -0.74321     -1.38226      7.77550         0.000093     -0.000238      0.002822
     -0.51379     -1.06277     11.93589         0.000549     -0.000677     -0.000967
     -4.57577      1.47127      9.88029         0.004886     -0.007146      0.000704
      0.77979     -3.49366      7.71696        -0.000889     -0.000788      0.000410
      0.87862      5.52559      6.60621         0.001093     -0.000683     -0.002008
      0.80334      1.11949      3.08327         0.003093      0.002006     -0.009920
      0.86743     -1.86646      9.84292         0.002785     -0.000676      0.000062
      0.91688      1.47207      6.66618         0.002213      0.000234      0.008895
      1.55546     -4.91524      9.80948         0.002065      0.000043      0.000537
      1.91832     -1.10206      7.56603         0.000481     -0.002148     -0.001726
      1.92560     -0.53036      4.84747        -0.007414      0.005234     -0.000310
     -2.11422      1.01578     12.22750         0.000802     -0.000799      0.000954
     -5.83065     -1.32058      7.22019         0.000385     -0.000016      0.000270
     -1.67960      5.99836      7.16346         0.001935     -0.002637      0.002976
      3.41398      1.21698      3.52128         0.001892     -0.001394      0.002088
      3.74102      0.88931      6.56695         0.001903     -0.001911     -0.000981
      4.57433      3.38229      6.99633         0.000140     -0.000572     -0.000132
     -4.59788     -1.82751      8.15204        -0.000559      0.000453      0.002002
     -1.84781     -0.26822      8.20959         0.000111      0.000762      0.001992
     -1.84545     -0.32966     11.35912         0.001178      0.000096     -0.000295
     -0.64529      5.02815      6.36307         0.001474     -0.001263     -0.000165
     -0.59335      1.96888      6.47017         0.004695     -0.003021      0.002458
     -0.54904      1.97955      3.34343         0.004960     -0.001545     -0.002684
      0.73393     -1.94015      8.23327         0.000931     -0.000999      0.000451
      0.76758     -1.94476     11.44916         0.001421     -0.000936     -0.000208
      0.92773     -4.99108      8.31900         0.002273     -0.000741      0.001348
      2.13155      0.27544      3.35883         0.001517      0.001850     -0.002483
      4.97664      1.88098      6.45384         0.001818     -0.000898      0.000235
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28901987 eV

  ML energy  without entropy=     -320.28901987  ML energy(sigma->0) =     -320.28901987

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.51071844 E(eV): -.32028902E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1444  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70119   -14.59938   -11.90918     0.17077    -0.34495     0.17814
  in kB     -27.28356   -29.07216   -23.71509     0.34006    -0.68690     0.35473
  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.   -27.283     -29.072     -23.715       0.340      -0.687       0.355
  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)
 -----------------------------------------------------------------------------------
      2.15742      0.27548      6.57632         0.002105     -0.000187      0.002101
     -4.29661      2.25255      9.08816        -0.002522     -0.011070     -0.007502
      0.97346     -1.67372      4.82572        -0.023483      0.018777     -0.001416
     -0.01029     -1.30071      5.14559        -0.004875      0.009066     -0.002179
      0.93163     -2.09635      3.81447        -0.005680      0.003722     -0.000054
      1.35870     -2.42024      5.52969        -0.009678      0.003842      0.000868
     -1.08168      5.12534      4.80876        -0.001453      0.001272      0.000605
     -4.19105     -3.36743      7.79970        -0.000482      0.000369      0.001372
     -3.33287     -0.84794      7.90380         0.000039     -0.000091      0.002025
     -1.67914      0.09489      9.79416         0.000450      0.002447      0.000496
     -1.71517      1.33426      2.43275         0.000144     -0.000121      0.001484
     -1.66137      1.08528      7.33579        -0.000032     -0.001322     -0.001556
     -1.02018      1.87584      4.89172         0.009235     -0.006995     -0.000138
     -0.79237      3.52517      6.94831         0.000432     -0.001311     -0.002410
     -0.74321     -1.38226      7.77555         0.000096     -0.000237      0.002819
     -0.51378     -1.06278     11.93588         0.000549     -0.000677     -0.000969
     -4.57569      1.47115      9.88031         0.004865     -0.007167      0.000700
      0.77977     -3.49367      7.71696        -0.000888     -0.000790      0.000413
      0.87863      5.52558      6.60617         0.001091     -0.000681     -0.002004
      0.80339      1.11952      3.08311         0.003095      0.002014     -0.009931
      0.86747     -1.86647      9.84292         0.002787     -0.000673      0.000060
      0.91691      1.47208      6.66632         0.002214      0.000238      0.008903
      1.55550     -4.91524      9.80949         0.002067      0.000040      0.000538
      1.91833     -1.10210      7.56600         0.000483     -0.002150     -0.001729
      1.92548     -0.53028      4.84747        -0.007433      0.005242     -0.000311
     -2.11421      1.01577     12.22751         0.000803     -0.000798      0.000953
     -5.83064     -1.32058      7.22019         0.000383     -0.000014      0.000272
     -1.67957      5.99832      7.16351         0.001934     -0.002638      0.002980
      3.41401      1.21695      3.52131         0.001892     -0.001397      0.002090
      3.74106      0.88928      6.56693         0.001901     -0.001911     -0.000984
      4.57433      3.38228      6.99633         0.000139     -0.000572     -0.000135
     -4.59789     -1.82751      8.15206        -0.000559      0.000458      0.002001
     -1.84781     -0.26821      8.20961         0.000114      0.000761      0.001986
     -1.84544     -0.32966     11.35912         0.001178      0.000097     -0.000298
     -0.64528      5.02814      6.36306         0.001473     -0.001260     -0.000164
     -0.59331      1.96886      6.47019         0.004699     -0.003017      0.002460
     -0.54899      1.97953      3.34341         0.004961     -0.001542     -0.002687
      0.73394     -1.94016      8.23328         0.000935     -0.001000      0.000449
      0.76759     -1.94477     11.44916         0.001422     -0.000935     -0.000210
      0.92775     -4.99109      8.31901         0.002274     -0.000745      0.001350
      2.13157      0.27545      3.35881         0.001510      0.001854     -0.002484
      4.97665      1.88098      6.45384         0.001816     -0.000900      0.000236
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28907735 eV

  ML energy  without entropy=     -320.28907735  ML energy(sigma->0) =     -320.28907735

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.51235525 E(eV): -.32028908E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1445  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.70022   -14.59832   -11.90786     0.16995    -0.34467     0.17761
  in kB     -27.28165   -29.07006   -23.71246     0.33842    -0.68635     0.35369
  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.   -27.282     -29.070     -23.712       0.338      -0.686       0.354
  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)
 -----------------------------------------------------------------------------------
      2.15744      0.27548      6.57634         0.002099     -0.000186      0.002100
     -4.29666      2.25231      9.08799        -0.002543     -0.011050     -0.007467
      0.97296     -1.67331      4.82569        -0.023454      0.018756     -0.001422
     -0.01071     -1.29992      5.14540        -0.004871      0.009051     -0.002178
      0.93114     -2.09602      3.81447        -0.005671      0.003719     -0.000054
      1.35786     -2.41990      5.52976        -0.009665      0.003841      0.000864
     -1.08171      5.12536      4.80877        -0.001451      0.001277      0.000606
     -4.19106     -3.36743      7.79972        -0.000486      0.000372      0.001371
     -3.33287     -0.84794      7.90383         0.000041     -0.000093      0.002019
     -1.67913      0.09493      9.79417         0.000449      0.002446      0.000493
     -1.71517      1.33426      2.43278         0.000141     -0.000121      0.001489
     -1.66137      1.08526      7.33577        -0.000031     -0.001321     -0.001557
     -1.02003      1.87573      4.89172         0.009244     -0.006994     -0.000138
     -0.79236      3.52515      6.94827         0.000429     -0.001309     -0.002410
     -0.74321     -1.38227      7.77559         0.000100     -0.000236      0.002815
     -0.51378     -1.06279     11.93586         0.000548     -0.000676     -0.000971
     -4.57561      1.47104      9.88032         0.004845     -0.007188      0.000696
      0.77976     -3.49368      7.71697        -0.000887     -0.000792      0.000415
      0.87865      5.52557      6.60614         0.001089     -0.000678     -0.002001
      0.80344      1.11956      3.08295         0.003097      0.002021     -0.009942
      0.86752     -1.86649      9.84293         0.002789     -0.000670      0.000059
      0.91695      1.47208      6.66646         0.002216      0.000243      0.008910
      1.55553     -4.91524      9.80950         0.002069      0.000037      0.000539
      1.91833     -1.10213      7.56598         0.000485     -0.002153     -0.001733
      1.92536     -0.53020      4.84746        -0.007452      0.005249     -0.000311
     -2.11419      1.01576     12.22753         0.000805     -0.000798      0.000953
     -5.83064     -1.32058      7.22019         0.000381     -0.000012      0.000273
     -1.67954      5.99828      7.16355         0.001932     -0.002639      0.002983
      3.41404      1.21693      3.52135         0.001892     -0.001400      0.002092
      3.74109      0.88925      6.56692         0.001898     -0.001911     -0.000987
      4.57433      3.38227      6.99632         0.000138     -0.000572     -0.000138
     -4.59789     -1.82750      8.15208        -0.000559      0.000463      0.002001
     -1.84781     -0.26821      8.20963         0.000117      0.000760      0.001981
     -1.84543     -0.32966     11.35912         0.001177      0.000097     -0.000300
     -0.64526      5.02813      6.36306         0.001471     -0.001256     -0.000163
     -0.59326      1.96883      6.47021         0.004704     -0.003013      0.002463
     -0.54895      1.97952      3.34338         0.004962     -0.001539     -0.002689
      0.73395     -1.94017      8.23328         0.000940     -0.001002      0.000447
      0.76760     -1.94478     11.44916         0.001422     -0.000933     -0.000212
      0.92777     -4.99110      8.31902         0.002274     -0.000749      0.001353
      2.13158      0.27547      3.35878         0.001503      0.001858     -0.002486
      4.97667      1.88097      6.45385         0.001814     -0.000902      0.000237
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28913478 eV

  ML energy  without entropy=     -320.28913478  ML energy(sigma->0) =     -320.28913478

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.51399188 E(eV): -.32028913E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1446  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69926   -14.59726   -11.90654     0.16912    -0.34439     0.17709
  in kB     -27.27974   -29.06795   -23.70984     0.33676    -0.68580     0.35265
  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.   -27.280     -29.068     -23.710       0.337      -0.686       0.353
  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)
 -----------------------------------------------------------------------------------
      2.15746      0.27548      6.57636         0.002092     -0.000186      0.002099
     -4.29671      2.25207      9.08783        -0.002565     -0.011029     -0.007432
      0.97245     -1.67291      4.82566        -0.023424      0.018736     -0.001427
     -0.01113     -1.29914      5.14521        -0.004867      0.009036     -0.002176
      0.93065     -2.09570      3.81446        -0.005663      0.003716     -0.000056
      1.35702     -2.41957      5.52984        -0.009651      0.003840      0.000861
     -1.08173      5.12538      4.80878        -0.001448      0.001283      0.000606
     -4.19107     -3.36742      7.79975        -0.000490      0.000374      0.001371
     -3.33287     -0.84794      7.90387         0.000043     -0.000094      0.002014
     -1.67912      0.09497      9.79418         0.000447      0.002445      0.000491
     -1.71517      1.33426      2.43280         0.000138     -0.000121      0.001493
     -1.66137      1.08523      7.33574        -0.000030     -0.001320     -0.001558
     -1.01988      1.87562      4.89172         0.009252     -0.006992     -0.000138
     -0.79236      3.52513      6.94823         0.000427     -0.001307     -0.002410
     -0.74321     -1.38227      7.77564         0.000104     -0.000234      0.002811
     -0.51377     -1.06281     11.93585         0.000548     -0.000676     -0.000973
     -4.57553      1.47092      9.88033         0.004825     -0.007208      0.000691
      0.77974     -3.49370      7.71698        -0.000885     -0.000794      0.000418
      0.87867      5.52556      6.60611         0.001088     -0.000676     -0.001997
      0.80349      1.11959      3.08279         0.003098      0.002028     -0.009953
      0.86756     -1.86650      9.84293         0.002792     -0.000668      0.000058
      0.91698      1.47209      6.66661         0.002218      0.000248      0.008918
      1.55556     -4.91524      9.80951         0.002070      0.000034      0.000540
      1.91834     -1.10217      7.56595         0.000488     -0.002156     -0.001737
      1.92525     -0.53011      4.84746        -0.007471      0.005256     -0.000312
     -2.11418      1.01574     12.22754         0.000806     -0.000797      0.000952
     -5.83063     -1.32058      7.22020         0.000380     -0.000010      0.000274
     -1.67950      5.99824      7.16360         0.001930     -0.002640      0.002987
      3.41407      1.21691      3.52138         0.001893     -0.001403      0.002094
      3.74112      0.88922      6.56690         0.001895     -0.001910     -0.000991
      4.57434      3.38226      6.99632         0.000137     -0.000572     -0.000141
     -4.59790     -1.82750      8.15209        -0.000559      0.000468      0.002001
     -1.84781     -0.26820      8.20964         0.000120      0.000759      0.001975
     -1.84542     -0.32966     11.35911         0.001175      0.000098     -0.000302
     -0.64525      5.02812      6.36306         0.001470     -0.001253     -0.000162
     -0.59322      1.96880      6.47023         0.004708     -0.003009      0.002465
     -0.54890      1.97950      3.34336         0.004963     -0.001536     -0.002692
      0.73396     -1.94018      8.23328         0.000944     -0.001004      0.000445
      0.76761     -1.94478     11.44915         0.001422     -0.000932     -0.000215
      0.92779     -4.99110      8.31903         0.002274     -0.000753      0.001356
      2.13160      0.27549      3.35876         0.001496      0.001862     -0.002487
      4.97669      1.88096      6.45385         0.001811     -0.000903      0.000238
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28919217 eV

  ML energy  without entropy=     -320.28919217  ML energy(sigma->0) =     -320.28919217

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.51562835 E(eV): -.32028919E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1447  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69831   -14.59621   -11.90523     0.16828    -0.34412     0.17657
  in kB     -27.27783   -29.06584   -23.70722     0.33510    -0.68525     0.35161
  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.   -27.278     -29.066     -23.707       0.335      -0.685       0.352
  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)
 -----------------------------------------------------------------------------------
      2.15748      0.27547      6.57638         0.002086     -0.000185      0.002097
     -4.29677      2.25183      9.08766        -0.002586     -0.011008     -0.007396
      0.97194     -1.67250      4.82563        -0.023395      0.018716     -0.001431
     -0.01156     -1.29835      5.14502        -0.004863      0.009020     -0.002174
      0.93015     -2.09538      3.81446        -0.005655      0.003712     -0.000058
      1.35618     -2.41924      5.52992        -0.009636      0.003837      0.000857
     -1.08175      5.12540      4.80879        -0.001445      0.001288      0.000607
     -4.19107     -3.36742      7.79977        -0.000494      0.000377      0.001370
     -3.33287     -0.84794      7.90390         0.000046     -0.000096      0.002009
     -1.67912      0.09501      9.79419         0.000445      0.002443      0.000489
     -1.71517      1.33426      2.43282         0.000134     -0.000121      0.001498
     -1.66137      1.08521      7.33572        -0.000029     -0.001319     -0.001560
     -1.01973      1.87550      4.89171         0.009261     -0.006990     -0.000137
     -0.79235      3.52511      6.94819         0.000424     -0.001305     -0.002410
     -0.74321     -1.38227      7.77569         0.000107     -0.000233      0.002807
     -0.51376     -1.06282     11.93583         0.000547     -0.000675     -0.000975
     -4.57545      1.47081      9.88034         0.004804     -0.007229      0.000687
      0.77973     -3.49371      7.71698        -0.000884     -0.000796      0.000420
      0.87869      5.52555      6.60608         0.001086     -0.000674     -0.001994
      0.80354      1.11962      3.08263         0.003100      0.002036     -0.009964
      0.86761     -1.86651      9.84293         0.002794     -0.000665      0.000056
      0.91702      1.47209      6.66675         0.002220      0.000253      0.008926
      1.55560     -4.91524      9.80952         0.002072      0.000030      0.000541
      1.91835     -1.10220      7.56592         0.000490     -0.002159     -0.001741
      1.92513     -0.53003      4.84745        -0.007490      0.005263     -0.000313
     -2.11417      1.01573     12.22756         0.000808     -0.000796      0.000951
     -5.83062     -1.32058      7.22020         0.000378     -0.000008      0.000275
     -1.67947      5.99819      7.16365         0.001928     -0.002642      0.002991
      3.41410      1.21689      3.52141         0.001893     -0.001406      0.002095
      3.74115      0.88919      6.56689         0.001892     -0.001910     -0.000994
      4.57434      3.38226      6.99632         0.000136     -0.000572     -0.000144
     -4.59790     -1.82749      8.15211        -0.000559      0.000473      0.002000
     -1.84781     -0.26819      8.20966         0.000123      0.000758      0.001970
     -1.84541     -0.32966     11.35911         0.001174      0.000099     -0.000305
     -0.64523      5.02811      6.36306         0.001468     -0.001249     -0.000160
     -0.59318      1.96877      6.47026         0.004713     -0.003005      0.002468
     -0.54886      1.97949      3.34333         0.004964     -0.001533     -0.002694
      0.73397     -1.94019      8.23329         0.000948     -0.001005      0.000443
      0.76763     -1.94479     11.44915         0.001423     -0.000931     -0.000217
      0.92781     -4.99111      8.31905         0.002274     -0.000757      0.001359
      2.13161      0.27550      3.35874         0.001488      0.001866     -0.002488
      4.97670      1.88095      6.45385         0.001809     -0.000905      0.000239
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28924951 eV

  ML energy  without entropy=     -320.28924951  ML energy(sigma->0) =     -320.28924951

      MLFF:  cpu time      0.0108: real time      0.0123
     LOOP+:  cpu time      0.0108: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.51726465 E(eV): -.32028925E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1448  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69736   -14.59516   -11.90393     0.16745    -0.34383     0.17604
  in kB     -27.27594   -29.06376   -23.70464     0.33345    -0.68468     0.35056
  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.   -27.276     -29.064     -23.705       0.333      -0.685       0.351
  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)
 -----------------------------------------------------------------------------------
      2.15750      0.27547      6.57640         0.002079     -0.000184      0.002095
     -4.29682      2.25159      9.08750        -0.002607     -0.010986     -0.007360
      0.97143     -1.67209      4.82560        -0.023366      0.018697     -0.001435
     -0.01198     -1.29756      5.14483        -0.004857      0.009003     -0.002172
      0.92966     -2.09506      3.81445        -0.005646      0.003708     -0.000061
      1.35534     -2.41891      5.52999        -0.009624      0.003837      0.000851
     -1.08178      5.12542      4.80880        -0.001443      0.001293      0.000607
     -4.19108     -3.36741      7.79979        -0.000499      0.000380      0.001369
     -3.33286     -0.84795      7.90393         0.000048     -0.000097      0.002003
     -1.67911      0.09505      9.79419         0.000444      0.002442      0.000487
     -1.71516      1.33426      2.43285         0.000131     -0.000121      0.001503
     -1.66137      1.08519      7.33569        -0.000028     -0.001317     -0.001561
     -1.01958      1.87539      4.89171         0.009269     -0.006988     -0.000137
     -0.79234      3.52509      6.94815         0.000422     -0.001303     -0.002410
     -0.74320     -1.38228      7.77573         0.000111     -0.000232      0.002803
     -0.51375     -1.06283     11.93582         0.000546     -0.000675     -0.000977
     -4.57537      1.47069      9.88035         0.004784     -0.007249      0.000682
      0.77972     -3.49372      7.71699        -0.000883     -0.000798      0.000422
      0.87870      5.52554      6.60604         0.001085     -0.000671     -0.001990
      0.80359      1.11965      3.08247         0.003102      0.002043     -0.009974
      0.86765     -1.86652      9.84293         0.002796     -0.000662      0.000055
      0.91705      1.47209      6.66690         0.002221      0.000258      0.008933
      1.55563     -4.91524      9.80953         0.002076      0.000025      0.000544
      1.91836     -1.10223      7.56589         0.000492     -0.002161     -0.001745
      1.92501     -0.52994      4.84745        -0.007509      0.005270     -0.000314
     -2.11416      1.01572     12.22757         0.000809     -0.000795      0.000950
     -5.83062     -1.32058      7.22021         0.000376     -0.000006      0.000277
     -1.67944      5.99815      7.16370         0.001927     -0.002643      0.002994
      3.41413      1.21686      3.52145         0.001893     -0.001409      0.002097
      3.74118      0.88916      6.56687         0.001889     -0.001909     -0.000997
      4.57434      3.38225      6.99632         0.000135     -0.000571     -0.000147
     -4.59791     -1.82749      8.15213        -0.000559      0.000477      0.002000
     -1.84781     -0.26818      8.20968         0.000127      0.000757      0.001964
     -1.84540     -0.32966     11.35911         0.001173      0.000099     -0.000307
     -0.64522      5.02809      6.36306         0.001467     -0.001246     -0.000159
     -0.59313      1.96875      6.47028         0.004717     -0.003000      0.002471
     -0.54881      1.97947      3.34331         0.004965     -0.001529     -0.002696
      0.73397     -1.94020      8.23329         0.000952     -0.001007      0.000441
      0.76764     -1.94480     11.44915         0.001423     -0.000930     -0.000219
      0.92784     -4.99112      8.31906         0.002275     -0.000761      0.001361
      2.13162      0.27552      3.35872         0.001481      0.001870     -0.002489
      4.97672      1.88094      6.45385         0.001806     -0.000907      0.000240
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28930680 eV

  ML energy  without entropy=     -320.28930680  ML energy(sigma->0) =     -320.28930680

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.51890078 E(eV): -.32028931E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1449  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69641   -14.59410   -11.90262     0.16661    -0.34356     0.17552
  in kB     -27.27405   -29.06165   -23.70203     0.33178    -0.68414     0.34952
  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.   -27.274     -29.062     -23.702       0.332      -0.684       0.350
  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)
 -----------------------------------------------------------------------------------
      2.15752      0.27547      6.57642         0.002073     -0.000183      0.002094
     -4.29687      2.25135      9.08734        -0.002628     -0.010964     -0.007324
      0.97092     -1.67169      4.82557        -0.023340      0.018679     -0.001439
     -0.01240     -1.29678      5.14465        -0.004851      0.008986     -0.002171
      0.92917     -2.09474      3.81445        -0.005638      0.003705     -0.000063
      1.35450     -2.41858      5.53007        -0.009608      0.003833      0.000849
     -1.08180      5.12544      4.80881        -0.001440      0.001299      0.000608
     -4.19109     -3.36741      7.79981        -0.000503      0.000382      0.001369
     -3.33286     -0.84795      7.90397         0.000050     -0.000099      0.001998
     -1.67910      0.09509      9.79420         0.000442      0.002441      0.000485
     -1.71516      1.33425      2.43287         0.000128     -0.000121      0.001507
     -1.66137      1.08517      7.33567        -0.000027     -0.001316     -0.001562
     -1.01943      1.87528      4.89171         0.009278     -0.006986     -0.000136
     -0.79233      3.52507      6.94811         0.000419     -0.001302     -0.002410
     -0.74320     -1.38228      7.77578         0.000114     -0.000231      0.002799
     -0.51374     -1.06284     11.93580         0.000546     -0.000675     -0.000979
     -4.57529      1.47058      9.88036         0.004763     -0.007269      0.000678
      0.77970     -3.49373      7.71700        -0.000882     -0.000799      0.000425
      0.87872      5.52552      6.60601         0.001084     -0.000669     -0.001987
      0.80364      1.11969      3.08231         0.003103      0.002051     -0.009985
      0.86770     -1.86653      9.84293         0.002798     -0.000659      0.000054
      0.91709      1.47210      6.66704         0.002223      0.000263      0.008941
      1.55566     -4.91524      9.80953         0.002077      0.000021      0.000545
      1.91837     -1.10227      7.56587         0.000494     -0.002164     -0.001749
      1.92489     -0.52986      4.84744        -0.007528      0.005277     -0.000315
     -2.11414      1.01570     12.22759         0.000810     -0.000795      0.000950
     -5.83061     -1.32058      7.22021         0.000374     -0.000004      0.000278
     -1.67941      5.99811      7.16375         0.001925     -0.002644      0.002997
      3.41416      1.21684      3.52148         0.001893     -0.001412      0.002099
      3.74121      0.88913      6.56685         0.001886     -0.001909     -0.001001
      4.57434      3.38224      6.99631         0.000134     -0.000571     -0.000150
     -4.59791     -1.82749      8.15215        -0.000559      0.000482      0.001999
     -1.84781     -0.26818      8.20970         0.000130      0.000756      0.001958
     -1.84539     -0.32965     11.35911         0.001172      0.000100     -0.000310
     -0.64521      5.02808      6.36306         0.001466     -0.001242     -0.000157
     -0.59309      1.96872      6.47030         0.004722     -0.002996      0.002473
     -0.54877      1.97946      3.34328         0.004966     -0.001526     -0.002699
      0.73398     -1.94021      8.23330         0.000956     -0.001009      0.000439
      0.76765     -1.94481     11.44915         0.001423     -0.000929     -0.000222
      0.92786     -4.99112      8.31907         0.002275     -0.000765      0.001364
      2.13164      0.27554      3.35869         0.001474      0.001874     -0.002491
      4.97674      1.88093      6.45386         0.001804     -0.000908      0.000241
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28936404 eV

  ML energy  without entropy=     -320.28936404  ML energy(sigma->0) =     -320.28936404

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.52053674 E(eV): -.32028936E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1450  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69546   -14.59304   -11.90132     0.16577    -0.34329     0.17501
  in kB     -27.27215   -29.05954   -23.69943     0.33009    -0.68360     0.34849
  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.   -27.272     -29.059     -23.699       0.330      -0.684       0.348
  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)
 -----------------------------------------------------------------------------------
      2.15754      0.27547      6.57644         0.002066     -0.000183      0.002092
     -4.29693      2.25111      9.08717        -0.002650     -0.010942     -0.007288
      0.97041     -1.67128      4.82554        -0.023313      0.018660     -0.001443
     -0.01282     -1.29599      5.14446        -0.004844      0.008969     -0.002171
      0.92868     -2.09441      3.81444        -0.005630      0.003701     -0.000064
      1.35367     -2.41824      5.53014        -0.009593      0.003829      0.000847
     -1.08183      5.12546      4.80882        -0.001438      0.001304      0.000608
     -4.19110     -3.36740      7.79983        -0.000507      0.000384      0.001368
     -3.33286     -0.84795      7.90400         0.000053     -0.000100      0.001993
     -1.67909      0.09513      9.79421         0.000440      0.002439      0.000483
     -1.71516      1.33425      2.43289         0.000125     -0.000121      0.001512
     -1.66137      1.08515      7.33564        -0.000027     -0.001315     -0.001564
     -1.01928      1.87516      4.89171         0.009287     -0.006984     -0.000136
     -0.79233      3.52505      6.94807         0.000416     -0.001300     -0.002410
     -0.74320     -1.38228      7.77582         0.000118     -0.000229      0.002795
     -0.51373     -1.06285     11.93578         0.000545     -0.000674     -0.000981
     -4.57521      1.47046      9.88037         0.004742     -0.007289      0.000674
      0.77969     -3.49375      7.71700        -0.000880     -0.000801      0.000427
      0.87874      5.52551      6.60598         0.001083     -0.000666     -0.001983
      0.80369      1.11972      3.08215         0.003105      0.002058     -0.009996
      0.86774     -1.86654      9.84293         0.002801     -0.000656      0.000052
      0.91713      1.47210      6.66718         0.002225      0.000267      0.008949
      1.55570     -4.91524      9.80954         0.002079      0.000018      0.000545
      1.91837     -1.10230      7.56584         0.000496     -0.002167     -0.001753
      1.92477     -0.52977      4.84744        -0.007547      0.005283     -0.000316
     -2.11413      1.01569     12.22760         0.000812     -0.000794      0.000949
     -5.83060     -1.32058      7.22022         0.000372     -0.000002      0.000279
     -1.67938      5.99807      7.16379         0.001923     -0.002646      0.003001
      3.41419      1.21682      3.52151         0.001893     -0.001414      0.002101
      3.74124      0.88909      6.56684         0.001883     -0.001909     -0.001004
      4.57434      3.38223      6.99631         0.000133     -0.000571     -0.000153
     -4.59792     -1.82748      8.15217        -0.000559      0.000487      0.001999
     -1.84781     -0.26817      8.20972         0.000133      0.000755      0.001953
     -1.84538     -0.32965     11.35910         0.001171      0.000100     -0.000313
     -0.64519      5.02807      6.36305         0.001464     -0.001239     -0.000156
     -0.59305      1.96869      6.47032         0.004726     -0.002992      0.002476
     -0.54872      1.97945      3.34326         0.004967     -0.001522     -0.002701
      0.73399     -1.94022      8.23330         0.000961     -0.001011      0.000436
      0.76767     -1.94482     11.44915         0.001423     -0.000928     -0.000224
      0.92788     -4.99113      8.31908         0.002275     -0.000769      0.001367
      2.13165      0.27555      3.35867         0.001467      0.001878     -0.002492
      4.97675      1.88093      6.45386         0.001801     -0.000910      0.000242
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28942124 eV

  ML energy  without entropy=     -320.28942124  ML energy(sigma->0) =     -320.28942124

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.52217251 E(eV): -.32028942E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1451  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69451   -14.59198   -11.90001     0.16492    -0.34302     0.17449
  in kB     -27.27027   -29.05743   -23.69684     0.32841    -0.68306     0.34746
  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.   -27.270     -29.057     -23.697       0.328      -0.683       0.347
  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)
 -----------------------------------------------------------------------------------
      2.15756      0.27547      6.57646         0.002060     -0.000182      0.002091
     -4.29698      2.25088      9.08701        -0.002671     -0.010919     -0.007251
      0.96991     -1.67087      4.82551        -0.023285      0.018639     -0.001447
     -0.01325     -1.29521      5.14427        -0.004837      0.008952     -0.002170
      0.92819     -2.09409      3.81444        -0.005621      0.003698     -0.000066
      1.35283     -2.41791      5.53022        -0.009577      0.003827      0.000843
     -1.08185      5.12548      4.80883        -0.001435      0.001309      0.000608
     -4.19111     -3.36739      7.79986        -0.000511      0.000387      0.001367
     -3.33286     -0.84795      7.90403         0.000055     -0.000101      0.001987
     -1.67909      0.09517      9.79422         0.000438      0.002438      0.000480
     -1.71516      1.33425      2.43292         0.000121     -0.000121      0.001516
     -1.66137      1.08513      7.33561        -0.000026     -0.001314     -0.001565
     -1.01913      1.87505      4.89171         0.009295     -0.006981     -0.000136
     -0.79232      3.52503      6.94803         0.000414     -0.001298     -0.002410
     -0.74320     -1.38229      7.77587         0.000121     -0.000228      0.002791
     -0.51372     -1.06286     11.93577         0.000545     -0.000674     -0.000983
     -4.57513      1.47035      9.88039         0.004722     -0.007309      0.000669
      0.77967     -3.49376      7.71701        -0.000879     -0.000803      0.000430
      0.87876      5.52550      6.60595         0.001082     -0.000664     -0.001980
      0.80374      1.11975      3.08199         0.003107      0.002066     -0.010007
      0.86779     -1.86655      9.84293         0.002803     -0.000654      0.000051
      0.91716      1.47210      6.66733         0.002227      0.000272      0.008957
      1.55573     -4.91523      9.80955         0.002081      0.000015      0.000546
      1.91838     -1.10234      7.56581         0.000499     -0.002170     -0.001757
      1.92465     -0.52969      4.84743        -0.007566      0.005290     -0.000317
     -2.11412      1.01568     12.22762         0.000813     -0.000793      0.000948
     -5.83060     -1.32059      7.22022         0.000370     -0.000001      0.000281
     -1.67935      5.99802      7.16384         0.001922     -0.002647      0.003004
      3.41422      1.21680      3.52155         0.001893     -0.001417      0.002103
      3.74127      0.88906      6.56682         0.001880     -0.001908     -0.001007
      4.57435      3.38222      6.99631         0.000132     -0.000571     -0.000157
     -4.59792     -1.82748      8.15219        -0.000559      0.000492      0.001998
     -1.84781     -0.26816      8.20974         0.000136      0.000754      0.001947
     -1.84537     -0.32965     11.35910         0.001170      0.000101     -0.000315
     -0.64518      5.02806      6.36305         0.001463     -0.001235     -0.000154
     -0.59300      1.96866      6.47035         0.004730     -0.002988      0.002479
     -0.54867      1.97943      3.34323         0.004967     -0.001519     -0.002704
      0.73400     -1.94023      8.23331         0.000965     -0.001013      0.000434
      0.76768     -1.94483     11.44915         0.001423     -0.000926     -0.000226
      0.92790     -4.99114      8.31910         0.002276     -0.000774      0.001370
      2.13167      0.27557      3.35865         0.001460      0.001882     -0.002494
      4.97677      1.88092      6.45386         0.001798     -0.000912      0.000243
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28947838 eV

  ML energy  without entropy=     -320.28947838  ML energy(sigma->0) =     -320.28947838

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.52380809 E(eV): -.32028948E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1452  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69356   -14.59093   -11.89872     0.16407    -0.34275     0.17397
  in kB     -27.26838   -29.05533   -23.69425     0.32671    -0.68252     0.34643
  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.   -27.268     -29.055     -23.694       0.327      -0.683       0.346
  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)
 -----------------------------------------------------------------------------------
      2.15758      0.27546      6.57648         0.002053     -0.000181      0.002089
     -4.29704      2.25064      9.08685        -0.002692     -0.010895     -0.007214
      0.96940     -1.67047      4.82547        -0.023255      0.018616     -0.001451
     -0.01367     -1.29442      5.14408        -0.004831      0.008935     -0.002168
      0.92769     -2.09377      3.81443        -0.005613      0.003695     -0.000066
      1.35199     -2.41758      5.53029        -0.009563      0.003825      0.000839
     -1.08187      5.12550      4.80884        -0.001433      0.001315      0.000608
     -4.19111     -3.36739      7.79988        -0.000516      0.000389      0.001367
     -3.33286     -0.84795      7.90406         0.000058     -0.000103      0.001982
     -1.67908      0.09521      9.79423         0.000437      0.002436      0.000478
     -1.71515      1.33425      2.43294         0.000118     -0.000121      0.001521
     -1.66137      1.08510      7.33559        -0.000025     -0.001313     -0.001566
     -1.01898      1.87494      4.89170         0.009304     -0.006979     -0.000135
     -0.79231      3.52500      6.94800         0.000411     -0.001296     -0.002410
     -0.74320     -1.38229      7.77592         0.000125     -0.000227      0.002786
     -0.51371     -1.06287     11.93575         0.000544     -0.000674     -0.000985
     -4.57505      1.47023      9.88040         0.004701     -0.007329      0.000665
      0.77966     -3.49377      7.71702        -0.000878     -0.000805      0.000432
      0.87878      5.52549      6.60591         0.001081     -0.000662     -0.001977
      0.80379      1.11978      3.08182         0.003109      0.002074     -0.010017
      0.86784     -1.86656      9.84293         0.002805     -0.000651      0.000049
      0.91720      1.47211      6.66747         0.002228      0.000277      0.008964
      1.55577     -4.91523      9.80956         0.002082      0.000011      0.000546
      1.91839     -1.10237      7.56578         0.000501     -0.002173     -0.001761
      1.92452     -0.52960      4.84743        -0.007585      0.005297     -0.000318
     -2.11410      1.01567     12.22763         0.000814     -0.000793      0.000948
     -5.83059     -1.32059      7.22023         0.000369      0.000001      0.000282
     -1.67932      5.99798      7.16389         0.001920     -0.002648      0.003007
      3.41425      1.21677      3.52158         0.001893     -0.001420      0.002106
      3.74130      0.88903      6.56681         0.001877     -0.001908     -0.001010
      4.57435      3.38221      6.99631         0.000131     -0.000570     -0.000160
     -4.59793     -1.82747      8.15220        -0.000559      0.000497      0.001997
     -1.84781     -0.26816      8.20975         0.000139      0.000753      0.001941
     -1.84536     -0.32965     11.35910         0.001169      0.000102     -0.000318
     -0.64517      5.02805      6.36305         0.001462     -0.001232     -0.000152
     -0.59296      1.96863      6.47037         0.004735     -0.002983      0.002482
     -0.54863      1.97942      3.34321         0.004968     -0.001515     -0.002706
      0.73401     -1.94024      8.23331         0.000969     -0.001015      0.000432
      0.76769     -1.94484     11.44914         0.001424     -0.000925     -0.000229
      0.92792     -4.99114      8.31911         0.002276     -0.000778      0.001373
      2.13168      0.27559      3.35862         0.001452      0.001886     -0.002496
      4.97679      1.88091      6.45386         0.001796     -0.000913      0.000244
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28953548 eV

  ML energy  without entropy=     -320.28953548  ML energy(sigma->0) =     -320.28953548

      MLFF:  cpu time      0.0108: real time      0.0122
     LOOP+:  cpu time      0.0108: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.52544348 E(eV): -.32028954E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1453  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69262   -14.58987   -11.89742     0.16321    -0.34248     0.17345
  in kB     -27.26650   -29.05322   -23.69168     0.32501    -0.68199     0.34539
  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.   -27.266     -29.053     -23.692       0.325      -0.682       0.345
  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)
 -----------------------------------------------------------------------------------
      2.15760      0.27546      6.57650         0.002046     -0.000180      0.002087
     -4.29709      2.25040      9.08669        -0.002713     -0.010872     -0.007177
      0.96889     -1.67006      4.82544        -0.023224      0.018592     -0.001453
     -0.01409     -1.29364      5.14389        -0.004826      0.008918     -0.002167
      0.92720     -2.09345      3.81443        -0.005605      0.003692     -0.000067
      1.35115     -2.41724      5.53037        -0.009548      0.003823      0.000834
     -1.08190      5.12552      4.80885        -0.001430      0.001320      0.000609
     -4.19112     -3.36738      7.79990        -0.000520      0.000391      0.001366
     -3.33286     -0.84795      7.90410         0.000060     -0.000104      0.001977
     -1.67907      0.09525      9.79423         0.000435      0.002435      0.000476
     -1.71515      1.33425      2.43297         0.000114     -0.000121      0.001526
     -1.66137      1.08508      7.33556        -0.000024     -0.001311     -0.001568
     -1.01883      1.87482      4.89170         0.009312     -0.006977     -0.000135
     -0.79231      3.52498      6.94796         0.000408     -0.001294     -0.002410
     -0.74320     -1.38230      7.77596         0.000128     -0.000226      0.002782
     -0.51370     -1.06288     11.93574         0.000544     -0.000673     -0.000987
     -4.57497      1.47011      9.88041         0.004680     -0.007348      0.000661
      0.77964     -3.49379      7.71702        -0.000877     -0.000807      0.000435
      0.87879      5.52548      6.60588         0.001080     -0.000660     -0.001974
      0.80384      1.11982      3.08166         0.003111      0.002081     -0.010028
      0.86788     -1.86657      9.84293         0.002807     -0.000648      0.000048
      0.91723      1.47211      6.66762         0.002230      0.000282      0.008972
      1.55580     -4.91523      9.80957         0.002084      0.000007      0.000547
      1.91840     -1.10241      7.56575         0.000503     -0.002176     -0.001765
      1.92440     -0.52952      4.84742        -0.007604      0.005304     -0.000318
     -2.11409      1.01565     12.22765         0.000815     -0.000792      0.000947
     -5.83059     -1.32059      7.22023         0.000367      0.000003      0.000283
     -1.67928      5.99794      7.16394         0.001918     -0.002649      0.003011
      3.41428      1.21675      3.52162         0.001893     -0.001423      0.002108
      3.74133      0.88900      6.56679         0.001873     -0.001908     -0.001014
      4.57435      3.38220      6.99631         0.000130     -0.000570     -0.000163
     -4.59793     -1.82747      8.15222        -0.000559      0.000502      0.001997
     -1.84780     -0.26815      8.20977         0.000142      0.000752      0.001935
     -1.84535     -0.32965     11.35910         0.001168      0.000103     -0.000321
     -0.64515      5.02804      6.36305         0.001460     -0.001228     -0.000151
     -0.59292      1.96861      6.47039         0.004739     -0.002979      0.002484
     -0.54858      1.97940      3.34318         0.004969     -0.001511     -0.002709
      0.73402     -1.94024      8.23331         0.000973     -0.001017      0.000429
      0.76771     -1.94484     11.44914         0.001424     -0.000924     -0.000231
      0.92794     -4.99115      8.31912         0.002277     -0.000782      0.001376
      2.13169      0.27561      3.35860         0.001445      0.001890     -0.002497
      4.97680      1.88090      6.45386         0.001793     -0.000915      0.000245
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28959253 eV

  ML energy  without entropy=     -320.28959253  ML energy(sigma->0) =     -320.28959253

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.52707870 E(eV): -.32028959E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1454  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69167   -14.58881   -11.89613     0.16235    -0.34221     0.17293
  in kB     -27.26462   -29.05112   -23.68911     0.32330    -0.68145     0.34436
  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.   -27.264     -29.051     -23.689       0.323      -0.681       0.344
  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)
 -----------------------------------------------------------------------------------
      2.15762      0.27546      6.57652         0.002040     -0.000180      0.002086
     -4.29715      2.25016      9.08653        -0.002734     -0.010848     -0.007140
      0.96838     -1.66966      4.82541        -0.023192      0.018567     -0.001456
     -0.01451     -1.29285      5.14370        -0.004820      0.008901     -0.002165
      0.92671     -2.09312      3.81442        -0.005597      0.003689     -0.000068
      1.35031     -2.41691      5.53044        -0.009533      0.003822      0.000829
     -1.08192      5.12555      4.80886        -0.001428      0.001325      0.000609
     -4.19113     -3.36737      7.79992        -0.000524      0.000393      0.001365
     -3.33286     -0.84795      7.90413         0.000063     -0.000105      0.001971
     -1.67906      0.09529      9.79424         0.000433      0.002433      0.000474
     -1.71515      1.33424      2.43299         0.000111     -0.000121      0.001530
     -1.66138      1.08506      7.33554        -0.000023     -0.001310     -0.001569
     -1.01868      1.87471      4.89170         0.009321     -0.006974     -0.000134
     -0.79230      3.52496      6.94792         0.000406     -0.001292     -0.002410
     -0.74319     -1.38230      7.77601         0.000132     -0.000225      0.002778
     -0.51370     -1.06289     11.93572         0.000543     -0.000673     -0.000989
     -4.57490      1.46999      9.88042         0.004659     -0.007367      0.000656
      0.77963     -3.49380      7.71703        -0.000875     -0.000810      0.000437
      0.87881      5.52547      6.60585         0.001079     -0.000658     -0.001971
      0.80389      1.11985      3.08150         0.003113      0.002089     -0.010039
      0.86793     -1.86658      9.84293         0.002809     -0.000645      0.000046
      0.91727      1.47212      6.66777         0.002232      0.000287      0.008980
      1.55583     -4.91523      9.80958         0.002086      0.000004      0.000548
      1.91840     -1.10245      7.56572         0.000505     -0.002179     -0.001769
      1.92428     -0.52943      4.84742        -0.007624      0.005311     -0.000319
     -2.11408      1.01564     12.22767         0.000817     -0.000791      0.000946
     -5.83058     -1.32059      7.22023         0.000365      0.000005      0.000285
     -1.67925      5.99789      7.16399         0.001917     -0.002649      0.003014
      3.41431      1.21673      3.52165         0.001893     -0.001426      0.002110
      3.74136      0.88897      6.56677         0.001870     -0.001907     -0.001017
      4.57435      3.38219      6.99630         0.000128     -0.000570     -0.000166
     -4.59794     -1.82746      8.15224        -0.000559      0.000508      0.001996
     -1.84780     -0.26814      8.20979         0.000145      0.000751      0.001930
     -1.84533     -0.32965     11.35909         0.001167      0.000104     -0.000323
     -0.64514      5.02802      6.36305         0.001459     -0.001224     -0.000149
     -0.59287      1.96858      6.47041         0.004743     -0.002974      0.002487
     -0.54854      1.97939      3.34316         0.004969     -0.001507     -0.002711
      0.73403     -1.94025      8.23332         0.000977     -0.001019      0.000427
      0.76772     -1.94485     11.44914         0.001424     -0.000923     -0.000233
      0.92796     -4.99116      8.31913         0.002277     -0.000787      0.001379
      2.13171      0.27562      3.35858         0.001438      0.001894     -0.002499
      4.97682      1.88089      6.45387         0.001791     -0.000917      0.000246
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28964952 eV

  ML energy  without entropy=     -320.28964952  ML energy(sigma->0) =     -320.28964952

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.52871373 E(eV): -.32028965E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1455  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.69073   -14.58775   -11.89485     0.16149    -0.34194     0.17241
  in kB     -27.26275   -29.04901   -23.68655     0.32158    -0.68092     0.34333
  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.   -27.263     -29.049     -23.687       0.321      -0.681       0.343
  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)
 -----------------------------------------------------------------------------------
      2.15764      0.27546      6.57654         0.002033     -0.000179      0.002084
     -4.29721      2.24992      9.08637        -0.002755     -0.010823     -0.007102
      0.96787     -1.66925      4.82538        -0.023160      0.018544     -0.001458
     -0.01494     -1.29207      5.14351        -0.004815      0.008884     -0.002164
      0.92622     -2.09280      3.81442        -0.005589      0.003686     -0.000070
      1.34948     -2.41658      5.53051        -0.009518      0.003820      0.000825
     -1.08194      5.12557      4.80887        -0.001425      0.001330      0.000610
     -4.19114     -3.36737      7.79995        -0.000529      0.000395      0.001364
     -3.33286     -0.84796      7.90416         0.000065     -0.000107      0.001966
     -1.67906      0.09533      9.79425         0.000431      0.002432      0.000471
     -1.71515      1.33424      2.43302         0.000107     -0.000121      0.001535
     -1.66138      1.08504      7.33551        -0.000023     -0.001309     -0.001570
     -1.01853      1.87459      4.89170         0.009330     -0.006971     -0.000134
     -0.79229      3.52494      6.94788         0.000403     -0.001290     -0.002410
     -0.74319     -1.38230      7.77605         0.000136     -0.000223      0.002773
     -0.51369     -1.06290     11.93570         0.000543     -0.000673     -0.000991
     -4.57482      1.46987      9.88043         0.004638     -0.007386      0.000651
      0.77962     -3.49381      7.71704        -0.000874     -0.000812      0.000440
      0.87883      5.52546      6.60582         0.001078     -0.000656     -0.001969
      0.80395      1.11988      3.08134         0.003114      0.002096     -0.010049
      0.86797     -1.86659      9.84293         0.002811     -0.000642      0.000045
      0.91731      1.47212      6.66791         0.002233      0.000292      0.008988
      1.55587     -4.91523      9.80959         0.002087     -0.000000      0.000549
      1.91841     -1.10248      7.56570         0.000507     -0.002182     -0.001773
      1.92416     -0.52934      4.84741        -0.007643      0.005317     -0.000320
     -2.11406      1.01563     12.22768         0.000818     -0.000791      0.000945
     -5.83057     -1.32059      7.22024         0.000363      0.000007      0.000286
     -1.67922      5.99785      7.16404         0.001915     -0.002650      0.003017
      3.41434      1.21670      3.52168         0.001892     -0.001429      0.002112
      3.74139      0.88894      6.56676         0.001866     -0.001907     -0.001021
      4.57436      3.38218      6.99630         0.000127     -0.000569     -0.000169
     -4.59794     -1.82746      8.15226        -0.000559      0.000513      0.001995
     -1.84780     -0.26814      8.20981         0.000148      0.000749      0.001924
     -1.84532     -0.32965     11.35909         0.001166      0.000105     -0.000326
     -0.64513      5.02801      6.36305         0.001458     -0.001221     -0.000147
     -0.59283      1.96855      6.47044         0.004748     -0.002970      0.002490
     -0.54849      1.97938      3.34313         0.004970     -0.001503     -0.002713
      0.73404     -1.94026      8.23332         0.000981     -0.001021      0.000424
      0.76773     -1.94486     11.44914         0.001424     -0.000921     -0.000236
      0.92798     -4.99117      8.31915         0.002278     -0.000791      0.001382
      2.13172      0.27564      3.35855         0.001430      0.001898     -0.002501
      4.97684      1.88088      6.45387         0.001788     -0.000919      0.000247
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28970646 eV

  ML energy  without entropy=     -320.28970646  ML energy(sigma->0) =     -320.28970646

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.53034857 E(eV): -.32028971E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1456  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68980   -14.58669   -11.89356     0.16062    -0.34167     0.17189
  in kB     -27.26088   -29.04690   -23.68400     0.31985    -0.68039     0.34230
  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.   -27.261     -29.047     -23.684       0.320      -0.680       0.342
  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)
 -----------------------------------------------------------------------------------
      2.15766      0.27546      6.57656         0.002026     -0.000179      0.002082
     -4.29727      2.24968      9.08621        -0.002776     -0.010798     -0.007064
      0.96737     -1.66884      4.82535        -0.023130      0.018521     -0.001461
     -0.01536     -1.29129      5.14332        -0.004808      0.008866     -0.002162
      0.92573     -2.09248      3.81441        -0.005581      0.003683     -0.000072
      1.34864     -2.41624      5.53059        -0.009502      0.003816      0.000822
     -1.08197      5.12559      4.80888        -0.001423      0.001336      0.000610
     -4.19115     -3.36736      7.79997        -0.000533      0.000397      0.001364
     -3.33286     -0.84796      7.90420         0.000068     -0.000108      0.001960
     -1.67905      0.09537      9.79426         0.000429      0.002430      0.000469
     -1.71515      1.33424      2.43304         0.000103     -0.000121      0.001540
     -1.66138      1.08502      7.33549        -0.000022     -0.001308     -0.001572
     -1.01838      1.87448      4.89169         0.009338     -0.006969     -0.000133
     -0.79229      3.52492      6.94784         0.000400     -0.001288     -0.002410
     -0.74319     -1.38231      7.77610         0.000139     -0.000222      0.002769
     -0.51368     -1.06292     11.93569         0.000542     -0.000673     -0.000993
     -4.57474      1.46976      9.88044         0.004617     -0.007405      0.000646
      0.77960     -3.49383      7.71704        -0.000873     -0.000814      0.000442
      0.87885      5.52545      6.60578         0.001077     -0.000654     -0.001966
      0.80400      1.11992      3.08117         0.003116      0.002104     -0.010060
      0.86802     -1.86661      9.84294         0.002813     -0.000639      0.000043
      0.91734      1.47212      6.66806         0.002235      0.000297      0.008995
      1.55590     -4.91523      9.80960         0.002089     -0.000004      0.000551
      1.91842     -1.10252      7.56567         0.000510     -0.002185     -0.001778
      1.92403     -0.52926      4.84741        -0.007663      0.005324     -0.000321
     -2.11405      1.01561     12.22770         0.000819     -0.000790      0.000945
     -5.83057     -1.32059      7.22024         0.000361      0.000009      0.000288
     -1.67919      5.99781      7.16409         0.001914     -0.002651      0.003021
      3.41437      1.21668      3.52172         0.001892     -0.001432      0.002114
      3.74143      0.88891      6.56674         0.001863     -0.001907     -0.001024
      4.57436      3.38217      6.99630         0.000126     -0.000569     -0.000173
     -4.59795     -1.82746      8.15228        -0.000559      0.000518      0.001994
     -1.84780     -0.26813      8.20983         0.000151      0.000748      0.001918
     -1.84531     -0.32965     11.35909         0.001166      0.000106     -0.000329
     -0.64511      5.02800      6.36305         0.001456     -0.001217     -0.000146
     -0.59278      1.96852      6.47046         0.004752     -0.002966      0.002493
     -0.54844      1.97936      3.34311         0.004970     -0.001499     -0.002716
      0.73404     -1.94027      8.23333         0.000985     -0.001023      0.000422
      0.76775     -1.94487     11.44913         0.001424     -0.000920     -0.000238
      0.92800     -4.99117      8.31916         0.002278     -0.000796      0.001385
      2.13174      0.27566      3.35853         0.001423      0.001901     -0.002503
      4.97685      1.88088      6.45387         0.001785     -0.000921      0.000248
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28976335 eV

  ML energy  without entropy=     -320.28976335  ML energy(sigma->0) =     -320.28976335

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.53198323 E(eV): -.32028976E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1457  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68886   -14.58563   -11.89229     0.15975    -0.34141     0.17137
  in kB     -27.25903   -29.04479   -23.68145     0.31812    -0.67986     0.34126
  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.   -27.259     -29.045     -23.681       0.318      -0.680       0.341
  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)
 -----------------------------------------------------------------------------------
      2.15768      0.27546      6.57658         0.002018     -0.000178      0.002080
     -4.29732      2.24944      9.08605        -0.002797     -0.010773     -0.007026
      0.96686     -1.66844      4.82532        -0.023099      0.018499     -0.001464
     -0.01578     -1.29051      5.14313        -0.004801      0.008848     -0.002160
      0.92524     -2.09215      3.81441        -0.005573      0.003679     -0.000074
      1.34780     -2.41591      5.53066        -0.009485      0.003813      0.000819
     -1.08199      5.12561      4.80889        -0.001420      0.001341      0.000610
     -4.19115     -3.36736      7.79999        -0.000537      0.000399      0.001363
     -3.33286     -0.84796      7.90423         0.000070     -0.000109      0.001955
     -1.67904      0.09541      9.79427         0.000428      0.002429      0.000467
     -1.71514      1.33424      2.43307         0.000100     -0.000121      0.001544
     -1.66138      1.08500      7.33546        -0.000021     -0.001306     -0.001573
     -1.01822      1.87437      4.89169         0.009347     -0.006966     -0.000132
     -0.79228      3.52490      6.94780         0.000398     -0.001286     -0.002410
     -0.74319     -1.38231      7.77614         0.000143     -0.000221      0.002764
     -0.51367     -1.06293     11.93567         0.000542     -0.000672     -0.000995
     -4.57466      1.46964      9.88045         0.004595     -0.007423      0.000642
      0.77959     -3.49384      7.71705        -0.000872     -0.000816      0.000445
      0.87886      5.52544      6.60575         0.001076     -0.000652     -0.001963
      0.80405      1.11995      3.08101         0.003118      0.002112     -0.010071
      0.86806     -1.86662      9.84294         0.002815     -0.000636      0.000042
      0.91738      1.47213      6.66820         0.002237      0.000302      0.009003
      1.55593     -4.91523      9.80961         0.002091     -0.000008      0.000552
      1.91843     -1.10255      7.56564         0.000512     -0.002188     -0.001782
      1.92391     -0.52917      4.84740        -0.007682      0.005330     -0.000322
     -2.11404      1.01560     12.22771         0.000820     -0.000789      0.000944
     -5.83056     -1.32059      7.22025         0.000359      0.000011      0.000289
     -1.67916      5.99776      7.16413         0.001912     -0.002652      0.003024
      3.41441      1.21666      3.52175         0.001892     -0.001435      0.002116
      3.74146      0.88888      6.56672         0.001860     -0.001906     -0.001027
      4.57436      3.38216      6.99630         0.000125     -0.000569     -0.000176
     -4.59795     -1.82745      8.15230        -0.000559      0.000524      0.001992
     -1.84780     -0.26812      8.20985         0.000154      0.000747      0.001912
     -1.84530     -0.32965     11.35908         0.001165      0.000107     -0.000332
     -0.64510      5.02799      6.36304         0.001455     -0.001213     -0.000144
     -0.59274      1.96849      6.47048         0.004756     -0.002961      0.002496
     -0.54840      1.97935      3.34308         0.004970     -0.001495     -0.002718
      0.73405     -1.94028      8.23333         0.000989     -0.001025      0.000419
      0.76776     -1.94488     11.44913         0.001424     -0.000918     -0.000241
      0.92803     -4.99118      8.31917         0.002278     -0.000800      0.001388
      2.13175      0.27568      3.35851         0.001415      0.001905     -0.002505
      4.97687      1.88087      6.45387         0.001783     -0.000923      0.000249
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28982019 eV

  ML energy  without entropy=     -320.28982019  ML energy(sigma->0) =     -320.28982019

      MLFF:  cpu time      0.0099: real time      0.0180
     LOOP+:  cpu time      0.0099: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.53361769 E(eV): -.32028982E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1458  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68793   -14.58457   -11.89101     0.15888    -0.34114     0.17086
  in kB     -27.25717   -29.04268   -23.67891     0.31639    -0.67933     0.34023
  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.   -27.257     -29.043     -23.679       0.316      -0.679       0.340
  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)
 -----------------------------------------------------------------------------------
      2.15770      0.27545      6.57660         0.002011     -0.000178      0.002078
     -4.29738      2.24920      9.08590        -0.002818     -0.010747     -0.006988
      0.96635     -1.66803      4.82529        -0.023068      0.018476     -0.001467
     -0.01620     -1.28973      5.14294        -0.004794      0.008830     -0.002159
      0.92475     -2.09183      3.81440        -0.005564      0.003675     -0.000076
      1.34697     -2.41557      5.53074        -0.009469      0.003809      0.000816
     -1.08201      5.12563      4.80890        -0.001418      0.001346      0.000611
     -4.19116     -3.36735      7.80001        -0.000542      0.000401      0.001362
     -3.33286     -0.84796      7.90426         0.000072     -0.000110      0.001949
     -1.67904      0.09545      9.79427         0.000426      0.002427      0.000464
     -1.71514      1.33424      2.43309         0.000096     -0.000121      0.001549
     -1.66138      1.08498      7.33544        -0.000021     -0.001305     -0.001574
     -1.01807      1.87425      4.89169         0.009356     -0.006963     -0.000132
     -0.79227      3.52488      6.94776         0.000395     -0.001284     -0.002409
     -0.74319     -1.38232      7.77619         0.000147     -0.000220      0.002760
     -0.51366     -1.06294     11.93566         0.000541     -0.000672     -0.000998
     -4.57459      1.46952      9.88046         0.004574     -0.007442      0.000637
      0.77957     -3.49385      7.71706        -0.000871     -0.000818      0.000447
      0.87888      5.52543      6.60572         0.001075     -0.000651     -0.001961
      0.80410      1.11999      3.08085         0.003120      0.002119     -0.010081
      0.86811     -1.86663      9.84294         0.002818     -0.000633      0.000040
      0.91742      1.47213      6.66835         0.002238      0.000307      0.009011
      1.55597     -4.91523      9.80961         0.002093     -0.000012      0.000554
      1.91844     -1.10259      7.56561         0.000514     -0.002192     -0.001786
      1.92379     -0.52909      4.84740        -0.007702      0.005337     -0.000322
     -2.11402      1.01559     12.22773         0.000821     -0.000789      0.000943
     -5.83056     -1.32059      7.22025         0.000357      0.000013      0.000290
     -1.67913      5.99772      7.16418         0.001911     -0.002652      0.003027
      3.41444      1.21663      3.52179         0.001892     -0.001438      0.002119
      3.74149      0.88885      6.56671         0.001856     -0.001906     -0.001031
      4.57436      3.38215      6.99629         0.000124     -0.000568     -0.000179
     -4.59796     -1.82745      8.15232        -0.000559      0.000529      0.001991
     -1.84780     -0.26811      8.20986         0.000157      0.000746      0.001906
     -1.84529     -0.32965     11.35908         0.001165      0.000108     -0.000335
     -0.64508      5.02798      6.36304         0.001454     -0.001210     -0.000143
     -0.59270      1.96847      6.47051         0.004761     -0.002956      0.002499
     -0.54835      1.97933      3.34306         0.004971     -0.001492     -0.002720
      0.73406     -1.94029      8.23333         0.000993     -0.001027      0.000416
      0.76777     -1.94489     11.44913         0.001424     -0.000917     -0.000243
      0.92805     -4.99119      8.31919         0.002279     -0.000805      0.001391
      2.13176      0.27569      3.35848         0.001407      0.001908     -0.002506
      4.97689      1.88086      6.45388         0.001780     -0.000925      0.000250
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28987697 eV

  ML energy  without entropy=     -320.28987697  ML energy(sigma->0) =     -320.28987697

      MLFF:  cpu time      0.0102: real time      0.0127
     LOOP+:  cpu time      0.0102: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.53525196 E(eV): -.32028988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1459  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68701   -14.58352   -11.88974     0.15801    -0.34088     0.17034
  in kB     -27.25533   -29.04057   -23.67638     0.31464    -0.67880     0.33919
  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.   -27.255     -29.040     -23.676       0.315      -0.679       0.339
  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)
 -----------------------------------------------------------------------------------
      2.15772      0.27545      6.57662         0.002004     -0.000177      0.002076
     -4.29744      2.24897      9.08574        -0.002839     -0.010721     -0.006950
      0.96584     -1.66762      4.82526        -0.023037      0.018452     -0.001470
     -0.01663     -1.28894      5.14275        -0.004788      0.008812     -0.002157
      0.92426     -2.09151      3.81440        -0.005556      0.003672     -0.000077
      1.34613     -2.41524      5.53081        -0.009452      0.003805      0.000812
     -1.08204      5.12565      4.80891        -0.001415      0.001351      0.000611
     -4.19117     -3.36734      7.80004        -0.000546      0.000404      0.001361
     -3.33286     -0.84796      7.90429         0.000075     -0.000112      0.001944
     -1.67903      0.09549      9.79428         0.000424      0.002425      0.000462
     -1.71514      1.33423      2.43312         0.000092     -0.000121      0.001554
     -1.66138      1.08495      7.33541        -0.000020     -0.001304     -0.001576
     -1.01792      1.87414      4.89169         0.009364     -0.006960     -0.000131
     -0.79227      3.52486      6.94772         0.000392     -0.001282     -0.002409
     -0.74318     -1.38232      7.77624         0.000150     -0.000219      0.002755
     -0.51365     -1.06295     11.93564         0.000541     -0.000672     -0.001000
     -4.57451      1.46940      9.88047         0.004552     -0.007460      0.000632
      0.77956     -3.49386      7.71707        -0.000870     -0.000820      0.000450
      0.87890      5.52541      6.60569         0.001074     -0.000649     -0.001958
      0.80415      1.12002      3.08068         0.003121      0.002127     -0.010092
      0.86816     -1.86664      9.84294         0.002820     -0.000630      0.000039
      0.91745      1.47214      6.66850         0.002240      0.000312      0.009018
      1.55600     -4.91523      9.80962         0.002095     -0.000016      0.000555
      1.91845     -1.10262      7.56558         0.000516     -0.002195     -0.001791
      1.92366     -0.52900      4.84739        -0.007721      0.005344     -0.000323
     -2.11401      1.01557     12.22774         0.000822     -0.000788      0.000942
     -5.83055     -1.32059      7.22026         0.000355      0.000015      0.000292
     -1.67910      5.99768      7.16423         0.001909     -0.002653      0.003030
      3.41447      1.21661      3.52182         0.001891     -0.001441      0.002121
      3.74152      0.88881      6.56669         0.001853     -0.001905     -0.001034
      4.57436      3.38214      6.99629         0.000122     -0.000568     -0.000182
     -4.59796     -1.82744      8.15233        -0.000559      0.000534      0.001990
     -1.84780     -0.26811      8.20988         0.000160      0.000745      0.001900
     -1.84528     -0.32965     11.35908         0.001164      0.000109     -0.000338
     -0.64507      5.02797      6.36304         0.001452     -0.001206     -0.000141
     -0.59265      1.96844      6.47053         0.004765     -0.002952      0.002502
     -0.54830      1.97932      3.34303         0.004971     -0.001488     -0.002723
      0.73407     -1.94030      8.23334         0.000997     -0.001029      0.000414
      0.76779     -1.94490     11.44913         0.001425     -0.000915     -0.000246
      0.92807     -4.99119      8.31920         0.002279     -0.000810      0.001394
      2.13178      0.27571      3.35846         0.001399      0.001912     -0.002508
      4.97690      1.88085      6.45388         0.001777     -0.000927      0.000250
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28993369 eV

  ML energy  without entropy=     -320.28993369  ML energy(sigma->0) =     -320.28993369

      MLFF:  cpu time      0.0111: real time      0.0119
     LOOP+:  cpu time      0.0111: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.53688602 E(eV): -.32028993E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1460  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68608   -14.58246   -11.88848     0.15713    -0.34062     0.16981
  in kB     -27.25349   -29.03847   -23.67386     0.31289    -0.67828     0.33816
  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.   -27.253     -29.038     -23.674       0.313      -0.678       0.338
  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)
 -----------------------------------------------------------------------------------
      2.15774      0.27545      6.57664         0.001997     -0.000177      0.002074
     -4.29750      2.24873      9.08558        -0.002859     -0.010694     -0.006911
      0.96533     -1.66722      4.82522        -0.023004      0.018427     -0.001473
     -0.01705     -1.28816      5.14256        -0.004781      0.008793     -0.002154
      0.92376     -2.09118      3.81439        -0.005548      0.003668     -0.000078
      1.34529     -2.41490      5.53088        -0.009436      0.003803      0.000808
     -1.08206      5.12567      4.80892        -0.001412      0.001356      0.000612
     -4.19118     -3.36734      7.80006        -0.000550      0.000406      0.001360
     -3.33286     -0.84796      7.90433         0.000077     -0.000113      0.001938
     -1.67902      0.09553      9.79429         0.000422      0.002424      0.000459
     -1.71514      1.33423      2.43314         0.000088     -0.000121      0.001559
     -1.66138      1.08493      7.33538        -0.000019     -0.001302     -0.001577
     -1.01777      1.87402      4.89169         0.009373     -0.006957     -0.000131
     -0.79226      3.52483      6.94768         0.000389     -0.001280     -0.002409
     -0.74318     -1.38232      7.77628         0.000154     -0.000217      0.002751
     -0.51364     -1.06296     11.93562         0.000540     -0.000671     -0.001002
     -4.57443      1.46927      9.88049         0.004530     -0.007478      0.000627
      0.77954     -3.49388      7.71707        -0.000869     -0.000822      0.000453
      0.87892      5.52540      6.60565         0.001073     -0.000647     -0.001956
      0.80420      1.12005      3.08052         0.003123      0.002135     -0.010102
      0.86820     -1.86665      9.84294         0.002822     -0.000627      0.000037
      0.91749      1.47214      6.66865         0.002242      0.000317      0.009026
      1.55604     -4.91523      9.80963         0.002096     -0.000020      0.000557
      1.91845     -1.10266      7.56555         0.000518     -0.002198     -0.001795
      1.92354     -0.52891      4.84739        -0.007741      0.005350     -0.000324
     -2.11400      1.01556     12.22776         0.000823     -0.000788      0.000941
     -5.83054     -1.32059      7.22026         0.000353      0.000017      0.000293
     -1.67906      5.99763      7.16428         0.001908     -0.002654      0.003033
      3.41450      1.21659      3.52186         0.001891     -0.001444      0.002123
      3.74155      0.88878      6.56667         0.001850     -0.001905     -0.001037
      4.57437      3.38213      6.99629         0.000121     -0.000567     -0.000186
     -4.59797     -1.82744      8.15235        -0.000559      0.000540      0.001989
     -1.84780     -0.26810      8.20990         0.000164      0.000744      0.001894
     -1.84527     -0.32964     11.35907         0.001164      0.000110     -0.000341
     -0.64506      5.02795      6.36304         0.001451     -0.001202     -0.000140
     -0.59261      1.96841      6.47055         0.004769     -0.002947      0.002505
     -0.54826      1.97930      3.34301         0.004971     -0.001484     -0.002725
      0.73408     -1.94031      8.23334         0.001001     -0.001031      0.000411
      0.76780     -1.94491     11.44913         0.001425     -0.000914     -0.000248
      0.92809     -4.99120      8.31921         0.002279     -0.000814      0.001397
      2.13179      0.27573      3.35844         0.001391      0.001915     -0.002509
      4.97692      1.88084      6.45388         0.001774     -0.000929      0.000251
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.28999036 eV

  ML energy  without entropy=     -320.28999036  ML energy(sigma->0) =     -320.28999036

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.53851988 E(eV): -.32028999E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1461  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68516   -14.58140   -11.88722     0.15624    -0.34035     0.16930
  in kB     -27.25166   -29.03636   -23.67136     0.31113    -0.67775     0.33712
  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.   -27.252     -29.036     -23.671       0.311      -0.678       0.337
  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)
 -----------------------------------------------------------------------------------
      2.15776      0.27545      6.57666         0.001989     -0.000176      0.002072
     -4.29756      2.24849      9.08543        -0.002880     -0.010667     -0.006872
      0.96483     -1.66681      4.82519        -0.022970      0.018401     -0.001476
     -0.01747     -1.28738      5.14238        -0.004775      0.008775     -0.002152
      0.92327     -2.09086      3.81438        -0.005539      0.003665     -0.000079
      1.34446     -2.41457      5.53095        -0.009420      0.003800      0.000803
     -1.08208      5.12570      4.80893        -0.001410      0.001361      0.000612
     -4.19119     -3.36733      7.80008        -0.000554      0.000409      0.001358
     -3.33285     -0.84797      7.90436         0.000079     -0.000114      0.001932
     -1.67901      0.09557      9.79430         0.000421      0.002422      0.000457
     -1.71514      1.33423      2.43317         0.000085     -0.000121      0.001564
     -1.66138      1.08491      7.33536        -0.000019     -0.001301     -0.001578
     -1.01761      1.87391      4.89168         0.009382     -0.006954     -0.000130
     -0.79225      3.52481      6.94764         0.000387     -0.001278     -0.002408
     -0.74318     -1.38233      7.77633         0.000157     -0.000216      0.002746
     -0.51363     -1.06297     11.93561         0.000539     -0.000671     -0.001004
     -4.57436      1.46915      9.88050         0.004508     -0.007495      0.000622
      0.77953     -3.49389      7.71708        -0.000867     -0.000825      0.000455
      0.87893      5.52539      6.60562         0.001071     -0.000646     -0.001953
      0.80425      1.12009      3.08035         0.003125      0.002143     -0.010113
      0.86825     -1.86666      9.84294         0.002823     -0.000624      0.000036
      0.91753      1.47215      6.66879         0.002243      0.000322      0.009034
      1.55607     -4.91523      9.80964         0.002098     -0.000024      0.000558
      1.91846     -1.10269      7.56552         0.000521     -0.002201     -0.001799
      1.92341     -0.52882      4.84738        -0.007761      0.005357     -0.000325
     -2.11398      1.01555     12.22777         0.000824     -0.000787      0.000941
     -5.83054     -1.32059      7.22027         0.000351      0.000019      0.000294
     -1.67903      5.99759      7.16433         0.001906     -0.002654      0.003036
      3.41453      1.21656      3.52189         0.001891     -0.001447      0.002126
      3.74158      0.88875      6.56666         0.001846     -0.001904     -0.001041
      4.57437      3.38213      6.99629         0.000120     -0.000567     -0.000189
     -4.59797     -1.82743      8.15237        -0.000559      0.000545      0.001988
     -1.84779     -0.26809      8.20992         0.000167      0.000743      0.001888
     -1.84526     -0.32964     11.35907         0.001163      0.000111     -0.000344
     -0.64504      5.02794      6.36304         0.001450     -0.001198     -0.000138
     -0.59256      1.96838      6.47058         0.004774     -0.002943      0.002508
     -0.54821      1.97929      3.34298         0.004971     -0.001480     -0.002728
      0.73409     -1.94032      8.23335         0.001005     -0.001033      0.000408
      0.76781     -1.94491     11.44912         0.001425     -0.000912     -0.000251
      0.92811     -4.99121      8.31922         0.002279     -0.000819      0.001401
      2.13180      0.27575      3.35841         0.001383      0.001919     -0.002511
      4.97694      1.88083      6.45388         0.001772     -0.000932      0.000252
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29004698 eV

  ML energy  without entropy=     -320.29004698  ML energy(sigma->0) =     -320.29004698

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.54015355 E(eV): -.32029005E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1462  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68425   -14.58034   -11.88596     0.15536    -0.34009     0.16878
  in kB     -27.24984   -29.03425   -23.66886     0.30937    -0.67723     0.33609
  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.   -27.250     -29.034     -23.669       0.309      -0.677       0.336
  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)
 -----------------------------------------------------------------------------------
      2.15778      0.27545      6.57668         0.001982     -0.000176      0.002070
     -4.29762      2.24826      9.08527        -0.002901     -0.010640     -0.006833
      0.96432     -1.66640      4.82516        -0.022935      0.018375     -0.001480
     -0.01789     -1.28660      5.14219        -0.004768      0.008757     -0.002149
      0.92278     -2.09054      3.81438        -0.005531      0.003661     -0.000080
      1.34362     -2.41423      5.53103        -0.009403      0.003798      0.000799
     -1.08211      5.12572      4.80894        -0.001407      0.001367      0.000613
     -4.19120     -3.36732      7.80010        -0.000559      0.000411      0.001357
     -3.33285     -0.84797      7.90439         0.000082     -0.000115      0.001927
     -1.67901      0.09561      9.79430         0.000419      0.002420      0.000454
     -1.71514      1.33423      2.43319         0.000081     -0.000121      0.001569
     -1.66138      1.08489      7.33533        -0.000018     -0.001300     -0.001580
     -1.01746      1.87379      4.89168         0.009390     -0.006951     -0.000129
     -0.79225      3.52479      6.94760         0.000384     -0.001276     -0.002408
     -0.74318     -1.38233      7.77637         0.000161     -0.000215      0.002741
     -0.51362     -1.06298     11.93559         0.000539     -0.000671     -0.001006
     -4.57428      1.46903      9.88051         0.004486     -0.007512      0.000616
      0.77951     -3.49390      7.71709        -0.000866     -0.000827      0.000458
      0.87895      5.52538      6.60559         0.001069     -0.000644     -0.001949
      0.80430      1.12012      3.08018         0.003126      0.002151     -0.010124
      0.86829     -1.86667      9.84294         0.002825     -0.000621      0.000034
      0.91756      1.47215      6.66894         0.002245      0.000327      0.009042
      1.55611     -4.91523      9.80965         0.002100     -0.000028      0.000559
      1.91847     -1.10273      7.56549         0.000523     -0.002205     -0.001804
      1.92328     -0.52874      4.84737        -0.007780      0.005363     -0.000326
     -2.11397      1.01554     12.22779         0.000825     -0.000786      0.000940
     -5.83053     -1.32059      7.22027         0.000348      0.000021      0.000296
     -1.67900      5.99755      7.16438         0.001905     -0.002655      0.003039
      3.41456      1.21654      3.52193         0.001890     -0.001450      0.002128
      3.74161      0.88872      6.56664         0.001842     -0.001904     -0.001044
      4.57437      3.38212      6.99628         0.000118     -0.000567     -0.000192
     -4.59798     -1.82743      8.15239        -0.000560      0.000550      0.001987
     -1.84779     -0.26809      8.20994         0.000170      0.000742      0.001882
     -1.84525     -0.32964     11.35907         0.001162      0.000112     -0.000348
     -0.64503      5.02793      6.36304         0.001448     -0.001195     -0.000137
     -0.59252      1.96835      6.47060         0.004778     -0.002938      0.002511
     -0.54816      1.97928      3.34296         0.004971     -0.001476     -0.002730
      0.73410     -1.94033      8.23335         0.001009     -0.001035      0.000405
      0.76783     -1.94492     11.44912         0.001425     -0.000911     -0.000254
      0.92813     -4.99122      8.31924         0.002279     -0.000824      0.001404
      2.13182      0.27576      3.35839         0.001375      0.001922     -0.002512
      4.97695      1.88082      6.45388         0.001769     -0.000934      0.000253
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29010353 eV

  ML energy  without entropy=     -320.29010353  ML energy(sigma->0) =     -320.29010353

      MLFF:  cpu time      0.0099: real time      0.0153
     LOOP+:  cpu time      0.0099: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.54178701 E(eV): -.32029010E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1463  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68333   -14.57928   -11.88471     0.15446    -0.33983     0.16827
  in kB     -27.24801   -29.03214   -23.66636     0.30758    -0.67671     0.33508
  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.   -27.248     -29.032     -23.666       0.307      -0.677       0.335
  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)
 -----------------------------------------------------------------------------------
      2.15780      0.27545      6.57670         0.001974     -0.000175      0.002068
     -4.29768      2.24802      9.08512        -0.002921     -0.010612     -0.006794
      0.96381     -1.66600      4.82513        -0.022900      0.018349     -0.001483
     -0.01832     -1.28582      5.14200        -0.004761      0.008738     -0.002146
      0.92229     -2.09021      3.81437        -0.005522      0.003657     -0.000082
      1.34279     -2.41390      5.53110        -0.009388      0.003795      0.000793
     -1.08213      5.12574      4.80895        -0.001405      0.001372      0.000613
     -4.19121     -3.36732      7.80013        -0.000563      0.000414      0.001356
     -3.33285     -0.84797      7.90442         0.000084     -0.000116      0.001921
     -1.67900      0.09565      9.79431         0.000417      0.002419      0.000452
     -1.71513      1.33423      2.43322         0.000077     -0.000120      0.001574
     -1.66138      1.08487      7.33531        -0.000017     -0.001298     -0.001581
     -1.01730      1.87368      4.89168         0.009399     -0.006948     -0.000129
     -0.79224      3.52477      6.94756         0.000381     -0.001274     -0.002407
     -0.74318     -1.38233      7.77642         0.000165     -0.000214      0.002737
     -0.51361     -1.06299     11.93558         0.000538     -0.000670     -0.001008
     -4.57420      1.46891      9.88052         0.004465     -0.007530      0.000612
      0.77950     -3.49392      7.71709        -0.000865     -0.000829      0.000460
      0.87897      5.52537      6.60556         0.001067     -0.000643     -0.001945
      0.80435      1.12016      3.08002         0.003128      0.002158     -0.010134
      0.86834     -1.86668      9.84294         0.002827     -0.000618      0.000032
      0.91760      1.47216      6.66909         0.002247      0.000332      0.009050
      1.55614     -4.91523      9.80966         0.002102     -0.000033      0.000561
      1.91848     -1.10277      7.56546         0.000525     -0.002208     -0.001808
      1.92316     -0.52865      4.84737        -0.007800      0.005370     -0.000327
     -2.11396      1.01552     12.22781         0.000826     -0.000786      0.000939
     -5.83053     -1.32059      7.22028         0.000346      0.000023      0.000297
     -1.67897      5.99750      7.16443         0.001904     -0.002655      0.003042
      3.41459      1.21652      3.52196         0.001890     -0.001454      0.002130
      3.74164      0.88869      6.56662         0.001839     -0.001903     -0.001047
      4.57437      3.38211      6.99628         0.000117     -0.000566     -0.000196
     -4.59799     -1.82742      8.15241        -0.000560      0.000556      0.001986
     -1.84779     -0.26808      8.20995         0.000173      0.000741      0.001875
     -1.84524     -0.32964     11.35907         0.001162      0.000113     -0.000351
     -0.64502      5.02792      6.36304         0.001447     -0.001191     -0.000135
     -0.59247      1.96833      6.47062         0.004782     -0.002933      0.002514
     -0.54812      1.97926      3.34293         0.004971     -0.001472     -0.002732
      0.73411     -1.94034      8.23335         0.001013     -0.001037      0.000403
      0.76784     -1.94493     11.44912         0.001425     -0.000909     -0.000257
      0.92815     -4.99122      8.31925         0.002279     -0.000829      0.001407
      2.13183      0.27578      3.35837         0.001367      0.001926     -0.002513
      4.97697      1.88082      6.45389         0.001766     -0.000936      0.000254
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29016003 eV

  ML energy  without entropy=     -320.29016003  ML energy(sigma->0) =     -320.29016003

      MLFF:  cpu time      0.0098: real time      0.0155
     LOOP+:  cpu time      0.0098: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.54342026 E(eV): -.32029016E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1464  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68243   -14.57822   -11.88347     0.15357    -0.33957     0.16776
  in kB     -27.24621   -29.03004   -23.66389     0.30580    -0.67619     0.33406
  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.   -27.246     -29.030     -23.664       0.306      -0.676       0.334
  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)
 -----------------------------------------------------------------------------------
      2.15782      0.27544      6.57672         0.001967     -0.000175      0.002066
     -4.29774      2.24778      9.08496        -0.002942     -0.010584     -0.006755
      0.96330     -1.66559      4.82510        -0.022865      0.018325     -0.001488
     -0.01874     -1.28505      5.14180        -0.004754      0.008718     -0.002144
      0.92180     -2.08989      3.81437        -0.005513      0.003653     -0.000084
      1.34195     -2.41356      5.53117        -0.009371      0.003791      0.000789
     -1.08215      5.12576      4.80896        -0.001402      0.001377      0.000613
     -4.19121     -3.36731      7.80015        -0.000567      0.000416      0.001355
     -3.33285     -0.84797      7.90445         0.000086     -0.000118      0.001915
     -1.67899      0.09569      9.79432         0.000416      0.002417      0.000449
     -1.71513      1.33422      2.43324         0.000073     -0.000120      0.001579
     -1.66138      1.08485      7.33528        -0.000017     -0.001297     -0.001582
     -1.01715      1.87356      4.89168         0.009407     -0.006945     -0.000128
     -0.79223      3.52475      6.94752         0.000378     -0.001272     -0.002406
     -0.74317     -1.38234      7.77646         0.000168     -0.000212      0.002732
     -0.51361     -1.06300     11.93556         0.000538     -0.000670     -0.001010
     -4.57413      1.46879      9.88053         0.004443     -0.007547      0.000607
      0.77949     -3.49393      7.71710        -0.000864     -0.000832      0.000463
      0.87899      5.52536      6.60552         0.001065     -0.000641     -0.001941
      0.80441      1.12019      3.07985         0.003130      0.002166     -0.010144
      0.86839     -1.86669      9.84294         0.002829     -0.000615      0.000030
      0.91764      1.47216      6.66924         0.002248      0.000337      0.009057
      1.55617     -4.91523      9.80967         0.002104     -0.000037      0.000562
      1.91849     -1.10280      7.56543         0.000527     -0.002211     -0.001813
      1.92303     -0.52856      4.84736        -0.007819      0.005377     -0.000328
     -2.11394      1.01551     12.22782         0.000827     -0.000785      0.000938
     -5.83052     -1.32058      7.22028         0.000344      0.000025      0.000298
     -1.67894      5.99746      7.16448         0.001902     -0.002656      0.003045
      3.41462      1.21649      3.52200         0.001889     -0.001457      0.002133
      3.74167      0.88866      6.56661         0.001835     -0.001903     -0.001051
      4.57438      3.38210      6.99628         0.000116     -0.000566     -0.000199
     -4.59799     -1.82742      8.15243        -0.000560      0.000561      0.001985
     -1.84779     -0.26807      8.20997         0.000176      0.000739      0.001869
     -1.84523     -0.32964     11.35906         0.001161      0.000113     -0.000354
     -0.64500      5.02791      6.36303         0.001445     -0.001188     -0.000134
     -0.59243      1.96830      6.47065         0.004786     -0.002928      0.002518
     -0.54807      1.97925      3.34290         0.004972     -0.001468     -0.002734
      0.73412     -1.94035      8.23336         0.001017     -0.001040      0.000400
      0.76785     -1.94494     11.44912         0.001425     -0.000908     -0.000259
      0.92818     -4.99123      8.31926         0.002279     -0.000833      0.001411
      2.13184      0.27580      3.35834         0.001359      0.001929     -0.002515
      4.97699      1.88081      6.45389         0.001763     -0.000938      0.000256
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29021646 eV

  ML energy  without entropy=     -320.29021646  ML energy(sigma->0) =     -320.29021646

      MLFF:  cpu time      0.0113: real time      0.0126
     LOOP+:  cpu time      0.0113: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.54505331 E(eV): -.32029022E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1465  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68153   -14.57717   -11.88223     0.15267    -0.33931     0.16725
  in kB     -27.24442   -29.02793   -23.66142     0.30401    -0.67567     0.33305
  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.   -27.244     -29.028     -23.661       0.304      -0.676       0.333
  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)
 -----------------------------------------------------------------------------------
      2.15784      0.27544      6.57674         0.001959     -0.000175      0.002064
     -4.29781      2.24755      9.08481        -0.002962     -0.010555     -0.006715
      0.96280     -1.66518      4.82506        -0.022831      0.018300     -0.001493
     -0.01916     -1.28427      5.14161        -0.004746      0.008699     -0.002141
      0.92131     -2.08957      3.81436        -0.005505      0.003649     -0.000086
      1.34112     -2.41323      5.53124        -0.009352      0.003786      0.000786
     -1.08218      5.12578      4.80897        -0.001399      0.001382      0.000613
     -4.19122     -3.36730      7.80017        -0.000572      0.000419      0.001353
     -3.33285     -0.84797      7.90449         0.000089     -0.000119      0.001910
     -1.67899      0.09573      9.79433         0.000414      0.002415      0.000447
     -1.71513      1.33422      2.43327         0.000069     -0.000120      0.001585
     -1.66138      1.08483      7.33525        -0.000016     -0.001296     -0.001583
     -1.01700      1.87345      4.89167         0.009416     -0.006941     -0.000128
     -0.79223      3.52473      6.94748         0.000375     -0.001270     -0.002406
     -0.74317     -1.38234      7.77651         0.000172     -0.000211      0.002727
     -0.51360     -1.06301     11.93554         0.000537     -0.000669     -0.001012
     -4.57405      1.46866      9.88054         0.004420     -0.007563      0.000601
      0.77947     -3.49395      7.71711        -0.000863     -0.000834      0.000466
      0.87901      5.52535      6.60549         0.001062     -0.000639     -0.001936
      0.80446      1.12023      3.07969         0.003131      0.002174     -0.010155
      0.86843     -1.86670      9.84294         0.002831     -0.000612      0.000029
      0.91767      1.47217      6.66939         0.002250      0.000342      0.009065
      1.55621     -4.91523      9.80968         0.002106     -0.000041      0.000563
      1.91850     -1.10284      7.56540         0.000529     -0.002215     -0.001817
      1.92290     -0.52847      4.84736        -0.007838      0.005383     -0.000329
     -2.11393      1.01550     12.22784         0.000828     -0.000785      0.000937
     -5.83051     -1.32058      7.22029         0.000342      0.000027      0.000300
     -1.67891      5.99741      7.16453         0.001901     -0.002656      0.003048
      3.41465      1.21647      3.52203         0.001889     -0.001460      0.002135
      3.74170      0.88863      6.56659         0.001831     -0.001903     -0.001054
      4.57438      3.38209      6.99627         0.000114     -0.000566     -0.000203
     -4.59800     -1.82741      8.15245        -0.000560      0.000567      0.001984
     -1.84779     -0.26807      8.20999         0.000180      0.000738      0.001863
     -1.84521     -0.32964     11.35906         0.001159      0.000114     -0.000357
     -0.64499      5.02790      6.36303         0.001443     -0.001184     -0.000133
     -0.59238      1.96827      6.47067         0.004791     -0.002923      0.002521
     -0.54802      1.97923      3.34288         0.004972     -0.001464     -0.002737
      0.73413     -1.94036      8.23336         0.001021     -0.001042      0.000397
      0.76787     -1.94495     11.44912         0.001425     -0.000907     -0.000262
      0.92820     -4.99124      8.31928         0.002278     -0.000838      0.001414
      2.13186      0.27582      3.35832         0.001351      0.001932     -0.002516
      4.97701      1.88080      6.45389         0.001759     -0.000940      0.000257
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29027284 eV

  ML energy  without entropy=     -320.29027284  ML energy(sigma->0) =     -320.29027284

      MLFF:  cpu time      0.0145: real time      0.0191
     LOOP+:  cpu time      0.0145: real time      0.0191

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.54668615 E(eV): -.32029027E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1466  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.68064   -14.57611   -11.88099     0.15176    -0.33905     0.16674
  in kB     -27.24264   -29.02582   -23.65896     0.30221    -0.67515     0.33204
  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.   -27.242     -29.026     -23.659       0.302      -0.675       0.332
  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)
 -----------------------------------------------------------------------------------
      2.15786      0.27544      6.57676         0.001952     -0.000174      0.002062
     -4.29787      2.24731      9.08465        -0.002983     -0.010526     -0.006675
      0.96229     -1.66478      4.82503        -0.022795      0.018275     -0.001497
     -0.01959     -1.28349      5.14142        -0.004739      0.008679     -0.002139
      0.92082     -2.08924      3.81435        -0.005496      0.003644     -0.000088
      1.34029     -2.41289      5.53131        -0.009334      0.003782      0.000783
     -1.08220      5.12581      4.80898        -0.001397      0.001387      0.000613
     -4.19123     -3.36730      7.80019        -0.000576      0.000421      0.001352
     -3.33285     -0.84797      7.90452         0.000091     -0.000120      0.001904
     -1.67898      0.09577      9.79434         0.000412      0.002414      0.000444
     -1.71513      1.33422      2.43329         0.000065     -0.000120      0.001590
     -1.66138      1.08480      7.33523        -0.000016     -0.001294     -0.001585
     -1.01684      1.87333      4.89167         0.009425     -0.006938     -0.000127
     -0.79222      3.52471      6.94744         0.000373     -0.001268     -0.002405
     -0.74317     -1.38234      7.77655         0.000175     -0.000210      0.002722
     -0.51359     -1.06303     11.93553         0.000536     -0.000669     -0.001015
     -4.57398      1.46854      9.88055         0.004398     -0.007580      0.000596
      0.77946     -3.49396      7.71712        -0.000862     -0.000836      0.000468
      0.87902      5.52534      6.60546         0.001059     -0.000637     -0.001931
      0.80451      1.12026      3.07952         0.003133      0.002182     -0.010165
      0.86848     -1.86671      9.84294         0.002833     -0.000609      0.000027
      0.91771      1.47217      6.66954         0.002251      0.000347      0.009073
      1.55624     -4.91523      9.80969         0.002107     -0.000045      0.000564
      1.91850     -1.10288      7.56538         0.000532     -0.002218     -0.001822
      1.92277     -0.52838      4.84735        -0.007857      0.005390     -0.000330
     -2.11392      1.01548     12.22785         0.000829     -0.000784      0.000936
     -5.83051     -1.32058      7.22029         0.000340      0.000029      0.000301
     -1.67887      5.99737      7.16458         0.001899     -0.002656      0.003051
      3.41469      1.21645      3.52207         0.001888     -0.001463      0.002138
      3.74173      0.88859      6.56657         0.001827     -0.001902     -0.001057
      4.57438      3.38208      6.99627         0.000113     -0.000565     -0.000206
     -4.59800     -1.82741      8.15247        -0.000560      0.000572      0.001982
     -1.84779     -0.26806      8.21001         0.000183      0.000737      0.001856
     -1.84520     -0.32964     11.35906         0.001158      0.000114     -0.000361
     -0.64498      5.02789      6.36303         0.001441     -0.001181     -0.000132
     -0.59234      1.96824      6.47069         0.004795     -0.002919      0.002524
     -0.54798      1.97922      3.34285         0.004972     -0.001460     -0.002739
      0.73414     -1.94037      8.23337         0.001025     -0.001044      0.000394
      0.76788     -1.94496     11.44911         0.001426     -0.000905     -0.000265
      0.92822     -4.99125      8.31929         0.002278     -0.000843      0.001418
      2.13187      0.27584      3.35830         0.001342      0.001936     -0.002518
      4.97702      1.88079      6.45389         0.001756     -0.000942      0.000258
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29032915 eV

  ML energy  without entropy=     -320.29032915  ML energy(sigma->0) =     -320.29032915

      MLFF:  cpu time      0.0177: real time      0.0179
     LOOP+:  cpu time      0.0177: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.54831877 E(eV): -.32029033E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1467  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67975   -14.57505   -11.87977     0.15086    -0.33879     0.16624
  in kB     -27.24087   -29.02372   -23.65652     0.30041    -0.67464     0.33103
  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.   -27.241     -29.024     -23.656       0.300      -0.675       0.331
  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)
 -----------------------------------------------------------------------------------
      2.15788      0.27544      6.57678         0.001944     -0.000174      0.002060
     -4.29793      2.24707      9.08450        -0.003003     -0.010497     -0.006635
      0.96178     -1.66437      4.82500        -0.022758      0.018248     -0.001502
     -0.02001     -1.28271      5.14123        -0.004731      0.008660     -0.002136
      0.92033     -2.08892      3.81434        -0.005487      0.003640     -0.000090
      1.33945     -2.41256      5.53139        -0.009316      0.003778      0.000778
     -1.08222      5.12583      4.80899        -0.001394      0.001392      0.000614
     -4.19124     -3.36729      7.80022        -0.000581      0.000424      0.001351
     -3.33285     -0.84798      7.90455         0.000093     -0.000121      0.001898
     -1.67897      0.09581      9.79434         0.000411      0.002412      0.000442
     -1.71513      1.33422      2.43332         0.000061     -0.000120      0.001595
     -1.66138      1.08478      7.33520        -0.000015     -0.001293     -0.001586
     -1.01668      1.87322      4.89167         0.009433     -0.006934     -0.000126
     -0.79221      3.52469      6.94740         0.000370     -0.001266     -0.002404
     -0.74317     -1.38235      7.77660         0.000179     -0.000209      0.002718
     -0.51358     -1.06304     11.93551         0.000536     -0.000668     -0.001017
     -4.57390      1.46842      9.88056         0.004375     -0.007596      0.000590
      0.77944     -3.49397      7.71712        -0.000861     -0.000839      0.000471
      0.87904      5.52533      6.60543         0.001056     -0.000635     -0.001926
      0.80456      1.12030      3.07935         0.003134      0.002190     -0.010176
      0.86853     -1.86672      9.84294         0.002835     -0.000606      0.000025
      0.91775      1.47218      6.66969         0.002253      0.000352      0.009081
      1.55628     -4.91523      9.80970         0.002109     -0.000050      0.000565
      1.91851     -1.10291      7.56535         0.000534     -0.002221     -0.001827
      1.92265     -0.52829      4.84735        -0.007876      0.005397     -0.000331
     -2.11390      1.01547     12.22787         0.000829     -0.000784      0.000935
     -5.83050     -1.32058      7.22030         0.000337      0.000031      0.000302
     -1.67884      5.99733      7.16463         0.001898     -0.002657      0.003054
      3.41472      1.21642      3.52210         0.001888     -0.001466      0.002140
      3.74176      0.88856      6.56656         0.001824     -0.001902     -0.001061
      4.57438      3.38207      6.99627         0.000112     -0.000565     -0.000210
     -4.59801     -1.82740      8.15248        -0.000561      0.000578      0.001981
     -1.84778     -0.26805      8.21003         0.000186      0.000736      0.001849
     -1.84519     -0.32964     11.35905         0.001156      0.000114     -0.000364
     -0.64496      5.02787      6.36303         0.001439     -0.001177     -0.000130
     -0.59229      1.96822      6.47072         0.004799     -0.002914      0.002527
     -0.54793      1.97921      3.34283         0.004972     -0.001456     -0.002741
      0.73415     -1.94038      8.23337         0.001029     -0.001047      0.000391
      0.76789     -1.94497     11.44911         0.001426     -0.000904     -0.000268
      0.92824     -4.99125      8.31930         0.002278     -0.000848      0.001421
      2.13188      0.27585      3.35827         0.001334      0.001939     -0.002519
      4.97704      1.88078      6.45390         0.001753     -0.000944      0.000259
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29038540 eV

  ML energy  without entropy=     -320.29038540  ML energy(sigma->0) =     -320.29038540

      MLFF:  cpu time      0.0158: real time      0.0215
     LOOP+:  cpu time      0.0158: real time      0.0215

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.54995116 E(eV): -.32029039E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1468  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67886   -14.57399   -11.87855     0.14995    -0.33853     0.16573
  in kB     -27.23911   -29.02161   -23.65409     0.29859    -0.67412     0.33003
  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.   -27.239     -29.021     -23.654       0.298      -0.674       0.330
  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)
 -----------------------------------------------------------------------------------
      2.15790      0.27544      6.57680         0.001936     -0.000173      0.002058
     -4.29800      2.24684      9.08435        -0.003023     -0.010467     -0.006595
      0.96127     -1.66396      4.82496        -0.022720      0.018220     -0.001505
     -0.02043     -1.28194      5.14104        -0.004724      0.008640     -0.002133
      0.91984     -2.08859      3.81434        -0.005477      0.003636     -0.000091
      1.33862     -2.41222      5.53146        -0.009298      0.003775      0.000773
     -1.08225      5.12585      4.80900        -0.001391      0.001397      0.000614
     -4.19125     -3.36728      7.80024        -0.000585      0.000426      0.001349
     -3.33285     -0.84798      7.90458         0.000095     -0.000122      0.001893
     -1.67896      0.09585      9.79435         0.000409      0.002410      0.000439
     -1.71513      1.33422      2.43335         0.000057     -0.000120      0.001600
     -1.66138      1.08476      7.33518        -0.000015     -0.001291     -0.001587
     -1.01653      1.87310      4.89167         0.009442     -0.006931     -0.000126
     -0.79221      3.52466      6.94736         0.000367     -0.001264     -0.002404
     -0.74316     -1.38235      7.77665         0.000183     -0.000207      0.002713
     -0.51357     -1.06305     11.93549         0.000535     -0.000668     -0.001019
     -4.57383      1.46829      9.88057         0.004352     -0.007612      0.000585
      0.77943     -3.49399      7.71713        -0.000860     -0.000841      0.000473
      0.87906      5.52532      6.60539         0.001054     -0.000632     -0.001920
      0.80461      1.12033      3.07918         0.003136      0.002197     -0.010186
      0.86857     -1.86673      9.84294         0.002837     -0.000602      0.000024
      0.91779      1.47218      6.66984         0.002254      0.000357      0.009088
      1.55631     -4.91523      9.80971         0.002111     -0.000054      0.000566
      1.91852     -1.10295      7.56532         0.000536     -0.002225     -0.001831
      1.92252     -0.52821      4.84734        -0.007894      0.005404     -0.000332
     -2.11389      1.01546     12.22788         0.000830     -0.000783      0.000935
     -5.83050     -1.32058      7.22030         0.000335      0.000034      0.000304
     -1.67881      5.99728      7.16468         0.001896     -0.002657      0.003057
      3.41475      1.21640      3.52214         0.001887     -0.001470      0.002143
      3.74179      0.88853      6.56654         0.001820     -0.001901     -0.001064
      4.57438      3.38206      6.99626         0.000110     -0.000564     -0.000213
     -4.59801     -1.82740      8.15250        -0.000561      0.000583      0.001980
     -1.84778     -0.26804      8.21004         0.000189      0.000735      0.001843
     -1.84518     -0.32964     11.35905         0.001155      0.000114     -0.000367
     -0.64495      5.02786      6.36303         0.001437     -0.001174     -0.000129
     -0.59225      1.96819      6.47074         0.004803     -0.002909      0.002530
     -0.54788      1.97919      3.34280         0.004972     -0.001451     -0.002743
      0.73416     -1.94039      8.23337         0.001033     -0.001049      0.000388
      0.76791     -1.94497     11.44911         0.001426     -0.000902     -0.000271
      0.92826     -4.99126      8.31932         0.002278     -0.000853      0.001425
      2.13190      0.27587      3.35825         0.001326      0.001943     -0.002521
      4.97706      1.88077      6.45390         0.001750     -0.000946      0.000260
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29044159 eV

  ML energy  without entropy=     -320.29044159  ML energy(sigma->0) =     -320.29044159

      MLFF:  cpu time      0.0147: real time      0.0176
     LOOP+:  cpu time      0.0147: real time      0.0176

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.55158333 E(eV): -.32029044E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1469  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67799   -14.57294   -11.87733     0.14903    -0.33827     0.16523
  in kB     -27.23736   -29.01951   -23.65167     0.29677    -0.67361     0.32903
  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.   -27.237     -29.019     -23.652       0.297      -0.674       0.329
  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)
 -----------------------------------------------------------------------------------
      2.15792      0.27543      6.57682         0.001928     -0.000173      0.002056
     -4.29806      2.24660      9.08420        -0.003043     -0.010437     -0.006555
      0.96076     -1.66356      4.82493        -0.022682      0.018191     -0.001509
     -0.02085     -1.28116      5.14085        -0.004716      0.008620     -0.002131
      0.91935     -2.08827      3.81433        -0.005468      0.003632     -0.000093
      1.33778     -2.41188      5.53153        -0.009280      0.003772      0.000768
     -1.08227      5.12587      4.80901        -0.001389      0.001401      0.000614
     -4.19126     -3.36728      7.80026        -0.000589      0.000428      0.001348
     -3.33284     -0.84798      7.90462         0.000098     -0.000123      0.001887
     -1.67896      0.09589      9.79436         0.000407      0.002408      0.000437
     -1.71512      1.33421      2.43337         0.000053     -0.000120      0.001605
     -1.66138      1.08474      7.33515        -0.000014     -0.001290     -0.001589
     -1.01637      1.87299      4.89167         0.009451     -0.006927     -0.000125
     -0.79220      3.52464      6.94732         0.000364     -0.001262     -0.002403
     -0.74316     -1.38236      7.77669         0.000186     -0.000206      0.002708
     -0.51356     -1.06306     11.93548         0.000534     -0.000668     -0.001021
     -4.57375      1.46817      9.88058         0.004329     -0.007628      0.000580
      0.77941     -3.49400      7.71714        -0.000859     -0.000844      0.000476
      0.87908      5.52531      6.60536         0.001051     -0.000630     -0.001914
      0.80466      1.12037      3.07901         0.003137      0.002205     -0.010196
      0.86862     -1.86674      9.84294         0.002838     -0.000599      0.000022
      0.91782      1.47219      6.66999         0.002256      0.000362      0.009096
      1.55635     -4.91523      9.80971         0.002112     -0.000058      0.000567
      1.91853     -1.10299      7.56529         0.000538     -0.002228     -0.001836
      1.92239     -0.52812      4.84734        -0.007912      0.005411     -0.000334
     -2.11388      1.01544     12.22790         0.000831     -0.000783      0.000934
     -5.83049     -1.32058      7.22031         0.000333      0.000036      0.000305
     -1.67878      5.99724      7.16473         0.001894     -0.002657      0.003059
      3.41478      1.21637      3.52217         0.001886     -0.001473      0.002146
      3.74182      0.88850      6.56652         0.001816     -0.001901     -0.001067
      4.57439      3.38205      6.99626         0.000109     -0.000564     -0.000217
     -4.59802     -1.82739      8.15252        -0.000561      0.000589      0.001979
     -1.84778     -0.26804      8.21006         0.000192      0.000733      0.001836
     -1.84517     -0.32964     11.35905         0.001152      0.000114     -0.000370
     -0.64493      5.02785      6.36303         0.001434     -0.001171     -0.000128
     -0.59220      1.96816      6.47077         0.004807     -0.002904      0.002533
     -0.54784      1.97918      3.34278         0.004972     -0.001447     -0.002746
      0.73417     -1.94040      8.23338         0.001037     -0.001051      0.000385
      0.76792     -1.94498     11.44911         0.001426     -0.000901     -0.000274
      0.92828     -4.99127      8.31933         0.002277     -0.000858      0.001428
      2.13191      0.27589      3.35822         0.001317      0.001947     -0.002522
      4.97707      1.88076      6.45390         0.001747     -0.000948      0.000262
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29049771 eV

  ML energy  without entropy=     -320.29049771  ML energy(sigma->0) =     -320.29049771

      MLFF:  cpu time      0.0166: real time      0.0168
     LOOP+:  cpu time      0.0166: real time      0.0168

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.55321528 E(eV): -.32029050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1470  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67711   -14.57188   -11.87612     0.14811    -0.33802     0.16473
  in kB     -27.23562   -29.01740   -23.64925     0.29494    -0.67310     0.32804
  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.   -27.235     -29.017     -23.649       0.295      -0.673       0.328
  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)
 -----------------------------------------------------------------------------------
      2.15794      0.27543      6.57684         0.001920     -0.000173      0.002054
     -4.29813      2.24637      9.08405        -0.003063     -0.010406     -0.006514
      0.96026     -1.66315      4.82490        -0.022643      0.018162     -0.001512
     -0.02128     -1.28039      5.14066        -0.004709      0.008600     -0.002128
      0.91886     -2.08794      3.81432        -0.005458      0.003628     -0.000095
      1.33695     -2.41155      5.53160        -0.009261      0.003768      0.000762
     -1.08229      5.12590      4.80902        -0.001386      0.001406      0.000614
     -4.19127     -3.36727      7.80028        -0.000594      0.000431      0.001346
     -3.33284     -0.84798      7.90465         0.000100     -0.000124      0.001881
     -1.67895      0.09593      9.79437         0.000405      0.002406      0.000434
     -1.71512      1.33421      2.43340         0.000049     -0.000120      0.001611
     -1.66138      1.08472      7.33512        -0.000013     -0.001288     -0.001590
     -1.01622      1.87287      4.89166         0.009459     -0.006923     -0.000124
     -0.79219      3.52462      6.94728         0.000361     -0.001260     -0.002402
     -0.74316     -1.38236      7.77674         0.000190     -0.000205      0.002703
     -0.51355     -1.06307     11.93546         0.000533     -0.000667     -0.001024
     -4.57368      1.46804      9.88059         0.004306     -0.007643      0.000574
      0.77940     -3.49401      7.71715        -0.000858     -0.000846      0.000479
      0.87909      5.52530      6.60533         0.001048     -0.000627     -0.001907
      0.80472      1.12041      3.07885         0.003139      0.002213     -0.010206
      0.86867     -1.86675      9.84295         0.002840     -0.000596      0.000020
      0.91786      1.47219      6.67014         0.002257      0.000367      0.009104
      1.55638     -4.91523      9.80972         0.002114     -0.000062      0.000568
      1.91854     -1.10302      7.56526         0.000540     -0.002232     -0.001841
      1.92226     -0.52803      4.84733        -0.007930      0.005418     -0.000335
     -2.11386      1.01543     12.22792         0.000832     -0.000783      0.000933
     -5.83048     -1.32058      7.22031         0.000331      0.000038      0.000306
     -1.67875      5.99719      7.16478         0.001893     -0.002657      0.003062
      3.41481      1.21635      3.52221         0.001886     -0.001476      0.002148
      3.74186      0.88847      6.56650         0.001812     -0.001900     -0.001071
      4.57439      3.38204      6.99626         0.000107     -0.000564     -0.000221
     -4.59802     -1.82739      8.15254        -0.000561      0.000594      0.001977
     -1.84778     -0.26803      8.21008         0.000195      0.000732      0.001829
     -1.84516     -0.32963     11.35904         0.001150      0.000114     -0.000373
     -0.64492      5.02784      6.36303         0.001432     -0.001167     -0.000126
     -0.59216      1.96813      6.47079         0.004811     -0.002899      0.002536
     -0.54779      1.97916      3.34275         0.004972     -0.001443     -0.002748
      0.73417     -1.94041      8.23338         0.001041     -0.001054      0.000382
      0.76793     -1.94499     11.44910         0.001426     -0.000899     -0.000277
      0.92830     -4.99128      8.31934         0.002277     -0.000864      0.001432
      2.13192      0.27591      3.35820         0.001309      0.001950     -0.002524
      4.97709      1.88075      6.45390         0.001743     -0.000950      0.000263
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29055377 eV

  ML energy  without entropy=     -320.29055377  ML energy(sigma->0) =     -320.29055377

      MLFF:  cpu time      0.0103: real time      0.0308
     LOOP+:  cpu time      0.0103: real time      0.0308

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.55484701 E(eV): -.32029055E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1471  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67624   -14.57082   -11.87491     0.14719    -0.33776     0.16424
  in kB     -27.23389   -29.01530   -23.64685     0.29310    -0.67259     0.32705
  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.   -27.234     -29.015     -23.647       0.293      -0.673       0.327
  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)
 -----------------------------------------------------------------------------------
      2.15796      0.27543      6.57686         0.001913     -0.000172      0.002052
     -4.29819      2.24613      9.08390        -0.003084     -0.010376     -0.006473
      0.95975     -1.66274      4.82487        -0.022604      0.018133     -0.001517
     -0.02170     -1.27961      5.14047        -0.004701      0.008579     -0.002125
      0.91837     -2.08762      3.81432        -0.005449      0.003624     -0.000097
      1.33612     -2.41121      5.53167        -0.009242      0.003764      0.000757
     -1.08232      5.12592      4.80903        -0.001383      0.001411      0.000614
     -4.19128     -3.36726      7.80031        -0.000598      0.000433      0.001345
     -3.33284     -0.84798      7.90468         0.000102     -0.000125      0.001875
     -1.67894      0.09597      9.79437         0.000403      0.002404      0.000432
     -1.71512      1.33421      2.43343         0.000045     -0.000120      0.001616
     -1.66138      1.08470      7.33510        -0.000013     -0.001287     -0.001591
     -1.01606      1.87276      4.89166         0.009468     -0.006919     -0.000123
     -0.79219      3.52460      6.94724         0.000358     -0.001258     -0.002401
     -0.74315     -1.38236      7.77678         0.000193     -0.000204      0.002698
     -0.51354     -1.06308     11.93544         0.000533     -0.000667     -0.001026
     -4.57361      1.46791      9.88060         0.004283     -0.007658      0.000569
      0.77938     -3.49403      7.71716        -0.000857     -0.000849      0.000482
      0.87911      5.52529      6.60530         0.001046     -0.000624     -0.001901
      0.80477      1.12044      3.07868         0.003140      0.002221     -0.010217
      0.86872     -1.86676      9.84295         0.002842     -0.000593      0.000018
      0.91790      1.47220      6.67029         0.002259      0.000372      0.009112
      1.55642     -4.91524      9.80973         0.002115     -0.000067      0.000569
      1.91855     -1.10306      7.56522         0.000542     -0.002235     -0.001845
      1.92213     -0.52794      4.84733        -0.007948      0.005425     -0.000337
     -2.11385      1.01542     12.22793         0.000832     -0.000782      0.000932
     -5.83048     -1.32058      7.22032         0.000328      0.000040      0.000308
     -1.67872      5.99715      7.16484         0.001891     -0.002657      0.003065
      3.41484      1.21632      3.52224         0.001885     -0.001479      0.002151
      3.74189      0.88844      6.56649         0.001808     -0.001900     -0.001074
      4.57439      3.38203      6.99625         0.000106     -0.000563     -0.000224
     -4.59803     -1.82738      8.15256        -0.000562      0.000600      0.001976
     -1.84778     -0.26802      8.21010         0.000198      0.000731      0.001823
     -1.84515     -0.32963     11.35904         0.001148      0.000114     -0.000376
     -0.64491      5.02783      6.36303         0.001429     -0.001164     -0.000125
     -0.59211      1.96810      6.47081         0.004815     -0.002894      0.002540
     -0.54774      1.97915      3.34272         0.004972     -0.001438     -0.002750
      0.73418     -1.94042      8.23338         0.001045     -0.001056      0.000378
      0.76795     -1.94500     11.44910         0.001426     -0.000898     -0.000280
      0.92833     -4.99129      8.31936         0.002276     -0.000869      0.001435
      2.13193      0.27593      3.35818         0.001301      0.001954     -0.002526
      4.97711      1.88074      6.45391         0.001740     -0.000953      0.000264
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29060976 eV

  ML energy  without entropy=     -320.29060976  ML energy(sigma->0) =     -320.29060976

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.55647850 E(eV): -.32029061E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1472  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67537   -14.56976   -11.87371     0.14626    -0.33751     0.16374
  in kB     -27.23217   -29.01319   -23.64446     0.29126    -0.67209     0.32607
  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.   -27.232     -29.013     -23.644       0.291      -0.672       0.326
  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)
 -----------------------------------------------------------------------------------
      2.15797      0.27543      6.57688         0.001905     -0.000172      0.002049
     -4.29826      2.24590      9.08375        -0.003104     -0.010344     -0.006432
      0.95924     -1.66233      4.82483        -0.022566      0.018104     -0.001521
     -0.02212     -1.27884      5.14028        -0.004692      0.008558     -0.002122
      0.91788     -2.08729      3.81431        -0.005439      0.003620     -0.000099
      1.33529     -2.41087      5.53174        -0.009223      0.003759      0.000753
     -1.08234      5.12594      4.80904        -0.001381      0.001416      0.000615
     -4.19129     -3.36726      7.80033        -0.000603      0.000436      0.001343
     -3.33284     -0.84799      7.90471         0.000104     -0.000126      0.001869
     -1.67894      0.09601      9.79438         0.000401      0.002402      0.000429
     -1.71512      1.33421      2.43345         0.000040     -0.000119      0.001621
     -1.66138      1.08467      7.33507        -0.000013     -0.001285     -0.001593
     -1.01590      1.87264      4.89166         0.009476     -0.006916     -0.000123
     -0.79218      3.52458      6.94720         0.000354     -0.001255     -0.002400
     -0.74315     -1.38237      7.77683         0.000197     -0.000202      0.002693
     -0.51353     -1.06309     11.93542         0.000532     -0.000666     -0.001028
     -4.57353      1.46779      9.88061         0.004260     -0.007673      0.000563
      0.77937     -3.49404      7.71716        -0.000856     -0.000851      0.000484
      0.87913      5.52527      6.60527         0.001043     -0.000621     -0.001894
      0.80482      1.12048      3.07851         0.003141      0.002229     -0.010227
      0.86876     -1.86677      9.84295         0.002844     -0.000589      0.000016
      0.91794      1.47221      6.67044         0.002260      0.000377      0.009119
      1.55645     -4.91524      9.80974         0.002117     -0.000071      0.000571
      1.91856     -1.10310      7.56519         0.000545     -0.002239     -0.001850
      1.92200     -0.52785      4.84732        -0.007966      0.005432     -0.000338
     -2.11383      1.01540     12.22795         0.000833     -0.000782      0.000931
     -5.83047     -1.32058      7.22032         0.000326      0.000042      0.000309
     -1.67868      5.99711      7.16489         0.001889     -0.002658      0.003067
      3.41487      1.21630      3.52228         0.001885     -0.001482      0.002154
      3.74192      0.88840      6.56647         0.001804     -0.001899     -0.001078
      4.57439      3.38202      6.99625         0.000105     -0.000563     -0.000228
     -4.59803     -1.82738      8.15258        -0.000562      0.000605      0.001974
     -1.84778     -0.26802      8.21011         0.000201      0.000730      0.001816
     -1.84514     -0.32963     11.35904         0.001145      0.000114     -0.000379
     -0.64489      5.02782      6.36302         0.001426     -0.001161     -0.000123
     -0.59207      1.96808      6.47084         0.004820     -0.002889      0.002543
     -0.54769      1.97914      3.34270         0.004972     -0.001434     -0.002752
      0.73419     -1.94043      8.23339         0.001049     -0.001059      0.000375
      0.76796     -1.94501     11.44910         0.001425     -0.000896     -0.000283
      0.92835     -4.99129      8.31937         0.002276     -0.000874      0.001438
      2.13195      0.27595      3.35815         0.001292      0.001958     -0.002528
      4.97712      1.88074      6.45391         0.001736     -0.000955      0.000265
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29066568 eV

  ML energy  without entropy=     -320.29066568  ML energy(sigma->0) =     -320.29066568

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.55810976 E(eV): -.32029067E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1473  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67444   -14.56871   -11.87247     0.14534    -0.33726     0.16319
  in kB     -27.23030   -29.01108   -23.64198     0.28941    -0.67160     0.32497
  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.   -27.230     -29.011     -23.642       0.289      -0.672       0.325
  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)
 -----------------------------------------------------------------------------------
      2.15799      0.27543      6.57690         0.001897     -0.000172      0.002047
     -4.29832      2.24566      9.08360        -0.003123     -0.010313     -0.006391
      0.95873     -1.66193      4.82480        -0.022546      0.018074     -0.001511
     -0.02254     -1.27806      5.14009        -0.004684      0.008537     -0.002120
      0.91739     -2.08697      3.81430        -0.005429      0.003616     -0.000101
      1.33445     -2.41053      5.53181        -0.009203      0.003754      0.000748
     -1.08237      5.12597      4.80905        -0.001378      0.001421      0.000615
     -4.19130     -3.36725      7.80035        -0.000607      0.000438      0.001342
     -3.33284     -0.84799      7.90474         0.000106     -0.000127      0.001864
     -1.67893      0.09605      9.79439         0.000399      0.002400      0.000427
     -1.71512      1.33421      2.43348         0.000036     -0.000119      0.001627
     -1.66138      1.08465      7.33504        -0.000012     -0.001284     -0.001594
     -1.01574      1.87252      4.89166         0.009485     -0.006912     -0.000122
     -0.79218      3.52456      6.94716         0.000351     -0.001253     -0.002400
     -0.74315     -1.38237      7.77687         0.000201     -0.000201      0.002687
     -0.51353     -1.06310     11.93541         0.000531     -0.000666     -0.001031
     -4.57346      1.46766      9.88062         0.004237     -0.007688      0.000558
      0.77936     -3.49406      7.71717        -0.000855     -0.000854      0.000487
      0.87915      5.52526      6.60523         0.001059     -0.000617     -0.001902
      0.80487      1.12051      3.07834         0.003143      0.002237     -0.010237
      0.86881     -1.86678      9.84295         0.002846     -0.000586      0.000014
      0.91797      1.47221      6.67059         0.002262      0.000382      0.009127
      1.55649     -4.91524      9.80975         0.002118     -0.000075      0.000572
      1.91857     -1.10313      7.56516         0.000547     -0.002242     -0.001855
      1.92186     -0.52776      4.84732        -0.007983      0.005439     -0.000340
     -2.11382      1.01539     12.22796         0.000834     -0.000781      0.000930
     -5.83047     -1.32058      7.22033         0.000324      0.000044      0.000310
     -1.67865      5.99706      7.16494         0.001887     -0.002658      0.003070
      3.41491      1.21628      3.52232         0.001884     -0.001485      0.002157
      3.74195      0.88837      6.56645         0.001800     -0.001898     -0.001081
      4.57439      3.38201      6.99625         0.000103     -0.000562     -0.000232
     -4.59804     -1.82737      8.15260        -0.000562      0.000611      0.001972
     -1.84777     -0.26801      8.21013         0.000204      0.000729      0.001809
     -1.84513     -0.32963     11.35903         0.001143      0.000113     -0.000382
     -0.64488      5.02781      6.36302         0.001423     -0.001157     -0.000122
     -0.59202      1.96805      6.47086         0.004824     -0.002884      0.002546
     -0.54765      1.97912      3.34267         0.004972     -0.001429     -0.002754
      0.73420     -1.94044      8.23339         0.001052     -0.001062      0.000372
      0.76797     -1.94502     11.44910         0.001425     -0.000894     -0.000286
      0.92837     -4.99130      8.31938         0.002275     -0.000880      0.001441
      2.13196      0.27596      3.35813         0.001284      0.001962     -0.002529
      4.97714      1.88073      6.45391         0.001733     -0.000957      0.000266
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29072154 eV

  ML energy  without entropy=     -320.29072154  ML energy(sigma->0) =     -320.29072154

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.55974078 E(eV): -.32029072E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1474  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67358   -14.56765   -11.87127     0.14440    -0.33701     0.16270
  in kB     -27.22859   -29.00897   -23.63961     0.28755    -0.67110     0.32399
  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.   -27.228     -29.009     -23.640       0.287      -0.671       0.324
  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)
 -----------------------------------------------------------------------------------
      2.15801      0.27543      6.57693         0.001889     -0.000171      0.002045
     -4.29839      2.24543      9.08346        -0.003143     -0.010281     -0.006350
      0.95823     -1.66152      4.82477        -0.022503      0.018044     -0.001518
     -0.02297     -1.27729      5.13990        -0.004678      0.008517     -0.002116
      0.91690     -2.08664      3.81429        -0.005419      0.003612     -0.000102
      1.33362     -2.41020      5.53188        -0.009183      0.003749      0.000744
     -1.08239      5.12599      4.80906        -0.001375      0.001425      0.000615
     -4.19131     -3.36724      7.80037        -0.000612      0.000441      0.001340
     -3.33284     -0.84799      7.90477         0.000109     -0.000128      0.001858
     -1.67892      0.09609      9.79440         0.000397      0.002397      0.000424
     -1.71512      1.33420      2.43351         0.000032     -0.000119      0.001632
     -1.66138      1.08463      7.33502        -0.000012     -0.001282     -0.001595
     -1.01559      1.87241      4.89166         0.009494     -0.006907     -0.000121
     -0.79217      3.52454      6.94712         0.000348     -0.001251     -0.002399
     -0.74315     -1.38237      7.77692         0.000204     -0.000200      0.002682
     -0.51352     -1.06312     11.93539         0.000530     -0.000666     -0.001033
     -4.57339      1.46753      9.88063         0.004213     -0.007702      0.000552
      0.77934     -3.49407      7.71718        -0.000854     -0.000856      0.000490
      0.87917      5.52525      6.60520         0.001054     -0.000615     -0.001895
      0.80493      1.12055      3.07817         0.003144      0.002245     -0.010247
      0.86886     -1.86679      9.84295         0.002847     -0.000583      0.000012
      0.91801      1.47222      6.67075         0.002263      0.000387      0.009135
      1.55652     -4.91524      9.80976         0.002120     -0.000079      0.000573
      1.91857     -1.10317      7.56513         0.000549     -0.002246     -0.001860
      1.92173     -0.52767      4.84731        -0.008001      0.005446     -0.000341
     -2.11381      1.01538     12.22798         0.000834     -0.000781      0.000929
     -5.83046     -1.32058      7.22033         0.000322      0.000047      0.000311
     -1.67862      5.99702      7.16499         0.001885     -0.002658      0.003072
      3.41494      1.21625      3.52235         0.001883     -0.001489      0.002159
      3.74198      0.88834      6.56643         0.001796     -0.001898     -0.001084
      4.57439      3.38200      6.99624         0.000102     -0.000562     -0.000235
     -4.59804     -1.82737      8.15262        -0.000562      0.000616      0.001970
     -1.84777     -0.26800      8.21015         0.000207      0.000727      0.001803
     -1.84512     -0.32963     11.35903         0.001141      0.000114     -0.000384
     -0.64487      5.02780      6.36302         0.001421     -0.001154     -0.000120
     -0.59197      1.96802      6.47089         0.004828     -0.002879      0.002549
     -0.54760      1.97911      3.34265         0.004972     -0.001425     -0.002757
      0.73421     -1.94045      8.23340         0.001056     -0.001064      0.000369
      0.76799     -1.94503     11.44909         0.001425     -0.000893     -0.000289
      0.92839     -4.99131      8.31940         0.002274     -0.000885      0.001444
      2.13197      0.27598      3.35810         0.001275      0.001966     -0.002531
      4.97716      1.88072      6.45391         0.001729     -0.000959      0.000267
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29077733 eV

  ML energy  without entropy=     -320.29077733  ML energy(sigma->0) =     -320.29077733

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.56137158 E(eV): -.32029078E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1475  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67272   -14.56659   -11.87009     0.14346    -0.33676     0.16221
  in kB     -27.22688   -29.00686   -23.63724     0.28567    -0.67060     0.32301
  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.   -27.227     -29.007     -23.637       0.286      -0.671       0.323
  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)
 -----------------------------------------------------------------------------------
      2.15803      0.27542      6.57695         0.001881     -0.000171      0.002043
     -4.29846      2.24520      9.08331        -0.003163     -0.010249     -0.006309
      0.95772     -1.66111      4.82473        -0.022459      0.018014     -0.001525
     -0.02339     -1.27652      5.13971        -0.004672      0.008497     -0.002112
      0.91641     -2.08632      3.81428        -0.005410      0.003608     -0.000102
      1.33279     -2.40986      5.53194        -0.009164      0.003743      0.000740
     -1.08241      5.12601      4.80907        -0.001373      0.001430      0.000616
     -4.19132     -3.36723      7.80040        -0.000616      0.000443      0.001338
     -3.33284     -0.84799      7.90481         0.000111     -0.000129      0.001852
     -1.67892      0.09613      9.79440         0.000395      0.002395      0.000422
     -1.71512      1.33420      2.43353         0.000027     -0.000119      0.001637
     -1.66138      1.08461      7.33499        -0.000011     -0.001281     -0.001597
     -1.01543      1.87229      4.89165         0.009502     -0.006903     -0.000121
     -0.79216      3.52452      6.94708         0.000345     -0.001249     -0.002398
     -0.74314     -1.38238      7.77696         0.000208     -0.000199      0.002677
     -0.51351     -1.06313     11.93537         0.000529     -0.000665     -0.001035
     -4.57331      1.46741      9.88064         0.004190     -0.007717      0.000547
      0.77933     -3.49408      7.71719        -0.000853     -0.000859      0.000492
      0.87918      5.52524      6.60517         0.001047     -0.000614     -0.001888
      0.80498      1.12059      3.07799         0.003145      0.002252     -0.010257
      0.86891     -1.86680      9.84295         0.002849     -0.000580      0.000010
      0.91805      1.47222      6.67090         0.002265      0.000392      0.009143
      1.55656     -4.91524      9.80977         0.002121     -0.000084      0.000575
      1.91858     -1.10321      7.56510         0.000551     -0.002250     -0.001865
      1.92160     -0.52758      4.84730        -0.008019      0.005452     -0.000342
     -2.11379      1.01537     12.22799         0.000835     -0.000780      0.000928
     -5.83046     -1.32058      7.22034         0.000319      0.000049      0.000313
     -1.67859      5.99697      7.16504         0.001883     -0.002658      0.003074
      3.41497      1.21623      3.52239         0.001883     -0.001492      0.002162
      3.74201      0.88831      6.56641         0.001792     -0.001897     -0.001087
      4.57440      3.38199      6.99624         0.000100     -0.000562     -0.000239
     -4.59805     -1.82736      8.15264        -0.000563      0.000622      0.001969
     -1.84777     -0.26800      8.21017         0.000210      0.000726      0.001796
     -1.84510     -0.32963     11.35903         0.001140      0.000115     -0.000387
     -0.64485      5.02778      6.36302         0.001419     -0.001150     -0.000118
     -0.59193      1.96799      6.47091         0.004832     -0.002874      0.002552
     -0.54755      1.97909      3.34262         0.004971     -0.001420     -0.002759
      0.73422     -1.94046      8.23340         0.001060     -0.001067      0.000366
      0.76800     -1.94503     11.44909         0.001425     -0.000891     -0.000292
      0.92841     -4.99132      8.31941         0.002274     -0.000891      0.001448
      2.13199      0.27600      3.35808         0.001267      0.001970     -0.002533
      4.97717      1.88071      6.45392         0.001726     -0.000962      0.000268
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29083305 eV

  ML energy  without entropy=     -320.29083305  ML energy(sigma->0) =     -320.29083305

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.56300213 E(eV): -.32029083E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1476  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67187   -14.56553   -11.86890     0.14252    -0.33651     0.16172
  in kB     -27.22519   -29.00475   -23.63489     0.28379    -0.67010     0.32204
  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.   -27.225     -29.005     -23.635       0.284      -0.670       0.322
  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)
 -----------------------------------------------------------------------------------
      2.15805      0.27542      6.57697         0.001872     -0.000170      0.002041
     -4.29853      2.24496      9.08316        -0.003183     -0.010216     -0.006267
      0.95721     -1.66071      4.82470        -0.022415      0.017983     -0.001532
     -0.02381     -1.27575      5.13952        -0.004665      0.008476     -0.002108
      0.91592     -2.08599      3.81427        -0.005400      0.003604     -0.000104
      1.33196     -2.40952      5.53201        -0.009144      0.003739      0.000735
     -1.08244      5.12604      4.80908        -0.001370      0.001435      0.000616
     -4.19133     -3.36723      7.80042        -0.000621      0.000446      0.001337
     -3.33283     -0.84799      7.90484         0.000113     -0.000130      0.001846
     -1.67891      0.09617      9.79441         0.000393      0.002393      0.000419
     -1.71512      1.33420      2.43356         0.000023     -0.000119      0.001643
     -1.66138      1.08459      7.33496        -0.000011     -0.001279     -0.001598
     -1.01527      1.87217      4.89165         0.009511     -0.006899     -0.000120
     -0.79216      3.52449      6.94704         0.000342     -0.001246     -0.002397
     -0.74314     -1.38238      7.77701         0.000211     -0.000197      0.002672
     -0.51350     -1.06314     11.93536         0.000529     -0.000665     -0.001038
     -4.57324      1.46728      9.88065         0.004166     -0.007731      0.000541
      0.77931     -3.49410      7.71719        -0.000852     -0.000861      0.000495
      0.87920      5.52523      6.60514         0.001040     -0.000613     -0.001881
      0.80503      1.12063      3.07782         0.003146      0.002260     -0.010267
      0.86895     -1.86681      9.84295         0.002851     -0.000576      0.000008
      0.91809      1.47223      6.67105         0.002266      0.000397      0.009151
      1.55660     -4.91524      9.80978         0.002123     -0.000088      0.000576
      1.91859     -1.10325      7.56507         0.000553     -0.002253     -0.001870
      1.92147     -0.52748      4.84730        -0.008037      0.005459     -0.000342
     -2.11378      1.01535     12.22801         0.000835     -0.000779      0.000927
     -5.83045     -1.32058      7.22034         0.000317      0.000051      0.000314
     -1.67856      5.99693      7.16509         0.001881     -0.002658      0.003077
      3.41500      1.21620      3.52242         0.001882     -0.001495      0.002165
      3.74204      0.88828      6.56640         0.001788     -0.001896     -0.001091
      4.57440      3.38198      6.99624         0.000099     -0.000561     -0.000243
     -4.59805     -1.82735      8.15265        -0.000563      0.000627      0.001967
     -1.84777     -0.26799      8.21019         0.000213      0.000725      0.001789
     -1.84509     -0.32963     11.35902         0.001139      0.000115     -0.000390
     -0.64484      5.02777      6.36302         0.001418     -0.001146     -0.000116
     -0.59188      1.96797      6.47093         0.004836     -0.002869      0.002555
     -0.54750      1.97908      3.34259         0.004971     -0.001416     -0.002761
      0.73423     -1.94047      8.23340         0.001064     -0.001069      0.000362
      0.76802     -1.94504     11.44909         0.001424     -0.000889     -0.000295
      0.92843     -4.99133      8.31942         0.002273     -0.000896      0.001451
      2.13200      0.27602      3.35806         0.001258      0.001974     -0.002535
      4.97719      1.88070      6.45392         0.001722     -0.000964      0.000269
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29088870 eV

  ML energy  without entropy=     -320.29088870  ML energy(sigma->0) =     -320.29088870

      MLFF:  cpu time      0.0106: real time      0.0126
     LOOP+:  cpu time      0.0106: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.56463245 E(eV): -.32029089E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1477  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67102   -14.56447   -11.86772     0.14157    -0.33626     0.16123
  in kB     -27.22350   -29.00265   -23.63254     0.28191    -0.66961     0.32107
  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.   -27.223     -29.003     -23.633       0.282      -0.670       0.321
  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)
 -----------------------------------------------------------------------------------
      2.15807      0.27542      6.57699         0.001864     -0.000170      0.002038
     -4.29860      2.24473      9.08302        -0.003202     -0.010183     -0.006226
      0.95670     -1.66030      4.82466        -0.022372      0.017953     -0.001536
     -0.02423     -1.27498      5.13933        -0.004657      0.008454     -0.002104
      0.91543     -2.08567      3.81427        -0.005391      0.003599     -0.000106
      1.33113     -2.40918      5.53208        -0.009125      0.003734      0.000729
     -1.08246      5.12606      4.80909        -0.001367      0.001439      0.000616
     -4.19134     -3.36722      7.80044        -0.000625      0.000448      0.001335
     -3.33283     -0.84800      7.90487         0.000115     -0.000131      0.001840
     -1.67890      0.09621      9.79442         0.000391      0.002390      0.000416
     -1.71512      1.33420      2.43359         0.000019     -0.000118      0.001648
     -1.66138      1.08457      7.33494        -0.000011     -0.001278     -0.001599
     -1.01511      1.87206      4.89165         0.009519     -0.006895     -0.000119
     -0.79215      3.52447      6.94700         0.000339     -0.001244     -0.002395
     -0.74314     -1.38238      7.77706         0.000215     -0.000196      0.002666
     -0.51349     -1.06315     11.93534         0.000528     -0.000665     -0.001040
     -4.57317      1.46715      9.88066         0.004143     -0.007744      0.000536
      0.77930     -3.49411      7.71720        -0.000851     -0.000864      0.000498
      0.87922      5.52522      6.60510         0.001034     -0.000612     -0.001874
      0.80508      1.12066      3.07765         0.003147      0.002268     -0.010277
      0.86900     -1.86682      9.84295         0.002853     -0.000573      0.000006
      0.91812      1.47224      6.67120         0.002267      0.000402      0.009159
      1.55663     -4.91524      9.80979         0.002124     -0.000092      0.000577
      1.91860     -1.10328      7.56504         0.000555     -0.002257     -0.001875
      1.92133     -0.52739      4.84729        -0.008055      0.005465     -0.000343
     -2.11376      1.01534     12.22802         0.000836     -0.000779      0.000926
     -5.83045     -1.32058      7.22035         0.000314      0.000053      0.000315
     -1.67853      5.99688      7.16514         0.001879     -0.002658      0.003079
      3.41503      1.21618      3.52246         0.001881     -0.001498      0.002167
      3.74207      0.88824      6.56638         0.001784     -0.001896     -0.001094
      4.57440      3.38197      6.99623         0.000097     -0.000561     -0.000247
     -4.59806     -1.82735      8.15267        -0.000563      0.000633      0.001965
     -1.84777     -0.26798      8.21020         0.000216      0.000724      0.001783
     -1.84508     -0.32963     11.35902         0.001138      0.000116     -0.000394
     -0.64482      5.02776      6.36302         0.001416     -0.001142     -0.000114
     -0.59184      1.96794      6.47096         0.004840     -0.002864      0.002558
     -0.54746      1.97907      3.34257         0.004971     -0.001411     -0.002763
      0.73424     -1.94048      8.23341         0.001068     -0.001072      0.000359
      0.76803     -1.94505     11.44909         0.001424     -0.000888     -0.000299
      0.92846     -4.99133      8.31944         0.002272     -0.000902      0.001454
      2.13201      0.27604      3.35803         0.001249      0.001978     -0.002536
      4.97721      1.88069      6.45392         0.001719     -0.000966      0.000270
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29094428 eV

  ML energy  without entropy=     -320.29094428  ML energy(sigma->0) =     -320.29094428

      MLFF:  cpu time      0.0100: real time      0.0140
     LOOP+:  cpu time      0.0100: real time      0.0140

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.56626252 E(eV): -.32029094E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1478  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.67018   -14.56341   -11.86655     0.14062    -0.33601     0.16074
  in kB     -27.22182   -29.00054   -23.63020     0.28002    -0.66911     0.32009
  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.   -27.222     -29.000     -23.630       0.280      -0.669       0.320
  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)
 -----------------------------------------------------------------------------------
      2.15809      0.27542      6.57701         0.001856     -0.000170      0.002036
     -4.29867      2.24450      9.08287        -0.003222     -0.010150     -0.006184
      0.95620     -1.65989      4.82463        -0.022330      0.017923     -0.001538
     -0.02466     -1.27420      5.13914        -0.004647      0.008431     -0.002101
      0.91494     -2.08534      3.81426        -0.005381      0.003594     -0.000109
      1.33030     -2.40885      5.53215        -0.009105      0.003730      0.000724
     -1.08248      5.12608      4.80910        -0.001364      0.001444      0.000617
     -4.19135     -3.36721      7.80046        -0.000630      0.000451      0.001333
     -3.33283     -0.84800      7.90490         0.000117     -0.000132      0.001834
     -1.67890      0.09625      9.79442         0.000389      0.002388      0.000414
     -1.71512      1.33420      2.43361         0.000014     -0.000118      0.001654
     -1.66138      1.08454      7.33491        -0.000010     -0.001276     -0.001601
     -1.01495      1.87194      4.89165         0.009528     -0.006890     -0.000118
     -0.79215      3.52445      6.94696         0.000336     -0.001242     -0.002394
     -0.74313     -1.38239      7.77710         0.000218     -0.000195      0.002661
     -0.51348     -1.06316     11.93532         0.000527     -0.000664     -0.001043
     -4.57310      1.46702      9.88067         0.004120     -0.007758      0.000530
      0.77928     -3.49413      7.71721        -0.000850     -0.000867      0.000500
      0.87924      5.52521      6.60507         0.001028     -0.000611     -0.001867
      0.80514      1.12070      3.07748         0.003149      0.002276     -0.010287
      0.86905     -1.86683      9.84295         0.002854     -0.000569      0.000005
      0.91816      1.47224      6.67136         0.002269      0.000407      0.009166
      1.55667     -4.91524      9.80980         0.002125     -0.000096      0.000578
      1.91861     -1.10332      7.56501         0.000557     -0.002261     -0.001880
      1.92120     -0.52730      4.84729        -0.008073      0.005471     -0.000344
     -2.11375      1.01533     12.22804         0.000836     -0.000778      0.000925
     -5.83044     -1.32058      7.22035         0.000312      0.000056      0.000317
     -1.67849      5.99684      7.16519         0.001877     -0.002658      0.003081
      3.41507      1.21615      3.52250         0.001880     -0.001501      0.002170
      3.74210      0.88821      6.56636         0.001780     -0.001895     -0.001097
      4.57440      3.38196      6.99623         0.000096     -0.000560     -0.000250
     -4.59807     -1.82734      8.15269        -0.000564      0.000639      0.001963
     -1.84777     -0.26797      8.21022         0.000219      0.000722      0.001776
     -1.84507     -0.32963     11.35901         0.001137      0.000117     -0.000397
     -0.64481      5.02775      6.36302         0.001415     -0.001138     -0.000113
     -0.59179      1.96791      6.47098         0.004844     -0.002859      0.002561
     -0.54741      1.97905      3.34254         0.004970     -0.001407     -0.002765
      0.73425     -1.94049      8.23341         0.001072     -0.001075      0.000356
      0.76804     -1.94506     11.44908         0.001424     -0.000886     -0.000302
      0.92848     -4.99134      8.31945         0.002272     -0.000907      0.001457
      2.13202      0.27606      3.35801         0.001240      0.001982     -0.002538
      4.97722      1.88068      6.45392         0.001715     -0.000968      0.000271
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29099979 eV

  ML energy  without entropy=     -320.29099979  ML energy(sigma->0) =     -320.29099979

      MLFF:  cpu time      0.0110: real time      0.0120
     LOOP+:  cpu time      0.0110: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.56789235 E(eV): -.32029100E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1479  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66934   -14.56236   -11.86538     0.13966    -0.33577     0.16026
  in kB     -27.22014   -28.99844   -23.62787     0.27811    -0.66862     0.31913
  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.   -27.220     -28.998     -23.628       0.278      -0.669       0.319
  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)
 -----------------------------------------------------------------------------------
      2.15811      0.27542      6.57703         0.001848     -0.000170      0.002034
     -4.29874      2.24426      9.08273        -0.003241     -0.010116     -0.006142
      0.95569     -1.65949      4.82460        -0.022289      0.017893     -0.001541
     -0.02508     -1.27343      5.13895        -0.004636      0.008408     -0.002098
      0.91445     -2.08502      3.81425        -0.005371      0.003589     -0.000112
      1.32947     -2.40851      5.53222        -0.009085      0.003725      0.000718
     -1.08250      5.12611      4.80911        -0.001361      0.001448      0.000617
     -4.19136     -3.36721      7.80049        -0.000634      0.000454      0.001331
     -3.33283     -0.84800      7.90493         0.000119     -0.000133      0.001828
     -1.67889      0.09629      9.79443         0.000387      0.002385      0.000411
     -1.71512      1.33419      2.43364         0.000010     -0.000118      0.001659
     -1.66138      1.08452      7.33488        -0.000010     -0.001274     -0.001602
     -1.01479      1.87182      4.89164         0.009537     -0.006886     -0.000118
     -0.79214      3.52443      6.94692         0.000332     -0.001240     -0.002393
     -0.74313     -1.38239      7.77715         0.000222     -0.000194      0.002656
     -0.51347     -1.06317     11.93530         0.000526     -0.000664     -0.001045
     -4.57302      1.46689      9.88068         0.004096     -0.007771      0.000525
      0.77927     -3.49414      7.71722        -0.000850     -0.000869      0.000503
      0.87925      5.52520      6.60504         0.001024     -0.000609     -0.001861
      0.80519      1.12074      3.07731         0.003150      0.002284     -0.010297
      0.86910     -1.86684      9.84295         0.002856     -0.000566      0.000003
      0.91820      1.47225      6.67151         0.002270      0.000412      0.009174
      1.55670     -4.91524      9.80981         0.002127     -0.000101      0.000580
      1.91862     -1.10336      7.56498         0.000559     -0.002265     -0.001885
      1.92106     -0.52721      4.84728        -0.008091      0.005477     -0.000345
     -2.11374      1.01531     12.22806         0.000837     -0.000778      0.000923
     -5.83043     -1.32058      7.22036         0.000309      0.000058      0.000318
     -1.67846      5.99679      7.16525         0.001875     -0.002658      0.003084
      3.41510      1.21613      3.52253         0.001879     -0.001504      0.002173
      3.74213      0.88818      6.56634         0.001775     -0.001894     -0.001100
      4.57440      3.38196      6.99623         0.000094     -0.000560     -0.000254
     -4.59807     -1.82734      8.15271        -0.000564      0.000644      0.001961
     -1.84776     -0.26797      8.21024         0.000222      0.000721      0.001769
     -1.84506     -0.32962     11.35901         0.001135      0.000117     -0.000400
     -0.64480      5.02774      6.36302         0.001412     -0.001134     -0.000111
     -0.59174      1.96788      6.47101         0.004848     -0.002854      0.002564
     -0.54736      1.97904      3.34251         0.004970     -0.001402     -0.002768
      0.73426     -1.94050      8.23341         0.001075     -0.001077      0.000352
      0.76806     -1.94507     11.44908         0.001423     -0.000884     -0.000305
      0.92850     -4.99135      8.31947         0.002271     -0.000912      0.001461
      2.13204      0.27608      3.35798         0.001232      0.001985     -0.002540
      4.97724      1.88067      6.45393         0.001711     -0.000970      0.000272
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29105522 eV

  ML energy  without entropy=     -320.29105522  ML energy(sigma->0) =     -320.29105522

      MLFF:  cpu time      0.0108: real time      0.0122
     LOOP+:  cpu time      0.0108: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.56952193 E(eV): -.32029106E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1480  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66850   -14.56130   -11.86421     0.13870    -0.33552     0.15977
  in kB     -27.21847   -28.99633   -23.62555     0.27620    -0.66813     0.31816
  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.   -27.218     -28.996     -23.626       0.276      -0.668       0.318
  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)
 -----------------------------------------------------------------------------------
      2.15813      0.27542      6.57705         0.001840     -0.000169      0.002031
     -4.29881      2.24403      9.08258        -0.003260     -0.010082     -0.006099
      0.95518     -1.65908      4.82456        -0.022248      0.017862     -0.001544
     -0.02550     -1.27267      5.13876        -0.004626      0.008385     -0.002095
      0.91396     -2.08469      3.81424        -0.005361      0.003585     -0.000114
      1.32864     -2.40817      5.53228        -0.009065      0.003720      0.000713
     -1.08253      5.12613      4.80913        -0.001358      0.001453      0.000617
     -4.19137     -3.36720      7.80051        -0.000639      0.000456      0.001329
     -3.33283     -0.84800      7.90496         0.000122     -0.000134      0.001822
     -1.67888      0.09633      9.79444         0.000385      0.002383      0.000409
     -1.71511      1.33419      2.43367         0.000006     -0.000118      0.001665
     -1.66138      1.08450      7.33486        -0.000010     -0.001273     -0.001603
     -1.01463      1.87171      4.89164         0.009545     -0.006881     -0.000117
     -0.79213      3.52441      6.94688         0.000329     -0.001238     -0.002392
     -0.74313     -1.38239      7.77719         0.000225     -0.000192      0.002650
     -0.51346     -1.06318     11.93529         0.000525     -0.000663     -0.001047
     -4.57295      1.46676      9.88069         0.004072     -0.007784      0.000519
      0.77925     -3.49416      7.71723        -0.000849     -0.000872      0.000506
      0.87927      5.52519      6.60501         0.001021     -0.000606     -0.001854
      0.80524      1.12078      3.07713         0.003151      0.002292     -0.010307
      0.86915     -1.86685      9.84295         0.002858     -0.000563      0.000001
      0.91824      1.47226      6.67167         0.002272      0.000417      0.009182
      1.55674     -4.91524      9.80982         0.002128     -0.000105      0.000581
      1.91863     -1.10340      7.56495         0.000561     -0.002268     -0.001890
      1.92093     -0.52712      4.84728        -0.008108      0.005483     -0.000346
     -2.11372      1.01530     12.22807         0.000837     -0.000777      0.000922
     -5.83043     -1.32058      7.22036         0.000307      0.000060      0.000319
     -1.67843      5.99675      7.16530         0.001872     -0.002657      0.003086
      3.41513      1.21610      3.52257         0.001878     -0.001507      0.002175
      3.74216      0.88815      6.56632         0.001771     -0.001894     -0.001104
      4.57441      3.38195      6.99622         0.000093     -0.000559     -0.000258
     -4.59808     -1.82733      8.15273        -0.000564      0.000650      0.001960
     -1.84776     -0.26796      8.21025         0.000225      0.000720      0.001762
     -1.84505     -0.32962     11.35901         0.001132      0.000117     -0.000402
     -0.64478      5.02773      6.36301         0.001409     -0.001131     -0.000109
     -0.59170      1.96785      6.47103         0.004852     -0.002849      0.002568
     -0.54731      1.97903      3.34249         0.004969     -0.001397     -0.002770
      0.73427     -1.94051      8.23342         0.001079     -0.001080      0.000349
      0.76807     -1.94508     11.44908         0.001423     -0.000883     -0.000309
      0.92852     -4.99136      8.31948         0.002270     -0.000917      0.001464
      2.13205      0.27610      3.35796         0.001223      0.001989     -0.002542
      4.97726      1.88066      6.45393         0.001707     -0.000973      0.000273
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29111059 eV

  ML energy  without entropy=     -320.29111059  ML energy(sigma->0) =     -320.29111059

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.57115125 E(eV): -.32029111E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1481  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66766   -14.56024   -11.86305     0.13774    -0.33528     0.15929
  in kB     -27.21680   -28.99423   -23.62324     0.27428    -0.66765     0.31719
  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.   -27.217     -28.994     -23.623       0.274      -0.668       0.317
  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)
 -----------------------------------------------------------------------------------
      2.15815      0.27541      6.57707         0.001831     -0.000169      0.002029
     -4.29888      2.24380      9.08244        -0.003280     -0.010048     -0.006057
      0.95467     -1.65867      4.82453        -0.022206      0.017830     -0.001548
     -0.02592     -1.27190      5.13856        -0.004617      0.008363     -0.002091
      0.91347     -2.08436      3.81423        -0.005350      0.003580     -0.000116
      1.32781     -2.40783      5.53235        -0.009044      0.003715      0.000708
     -1.08255      5.12616      4.80914        -0.001355      0.001457      0.000617
     -4.19138     -3.36719      7.80053        -0.000643      0.000459      0.001328
     -3.33282     -0.84801      7.90500         0.000124     -0.000135      0.001816
     -1.67888      0.09638      9.79445         0.000383      0.002380      0.000406
     -1.71511      1.33419      2.43370         0.000001     -0.000117      0.001670
     -1.66138      1.08448      7.33483        -0.000009     -0.001271     -0.001604
     -1.01447      1.87159      4.89164         0.009554     -0.006877     -0.000116
     -0.79213      3.52439      6.94684         0.000326     -0.001236     -0.002391
     -0.74312     -1.38240      7.77724         0.000229     -0.000191      0.002645
     -0.51345     -1.06319     11.93527         0.000524     -0.000663     -0.001050
     -4.57288      1.46663      9.88070         0.004049     -0.007796      0.000513
      0.77924     -3.49417      7.71724        -0.000848     -0.000875      0.000508
      0.87929      5.52518      6.60498         0.001019     -0.000603     -0.001848
      0.80530      1.12081      3.07696         0.003152      0.002299     -0.010317
      0.86919     -1.86686      9.84295         0.002859     -0.000559     -0.000001
      0.91828      1.47226      6.67182         0.002273      0.000422      0.009190
      1.55677     -4.91525      9.80983         0.002129     -0.000109      0.000582
      1.91864     -1.10343      7.56492         0.000563     -0.002272     -0.001895
      1.92079     -0.52703      4.84727        -0.008125      0.005490     -0.000347
     -2.11371      1.01529     12.22809         0.000838     -0.000777      0.000921
     -5.83042     -1.32058      7.22037         0.000304      0.000062      0.000320
     -1.67840      5.99670      7.16535         0.001870     -0.002657      0.003088
      3.41516      1.21608      3.52261         0.001877     -0.001510      0.002178
      3.74219      0.88812      6.56631         0.001767     -0.001893     -0.001107
      4.57441      3.38194      6.99622         0.000091     -0.000558     -0.000262
     -4.59808     -1.82732      8.15275        -0.000565      0.000656      0.001958
     -1.84776     -0.26795      8.21027         0.000228      0.000718      0.001755
     -1.84504     -0.32962     11.35900         0.001129      0.000117     -0.000405
     -0.64477      5.02772      6.36301         0.001406     -0.001127     -0.000107
     -0.59165      1.96783      6.47106         0.004855     -0.002844      0.002571
     -0.54726      1.97901      3.34246         0.004969     -0.001392     -0.002772
      0.73428     -1.94052      8.23342         0.001083     -0.001083      0.000345
      0.76808     -1.94509     11.44907         0.001423     -0.000881     -0.000312
      0.92854     -4.99137      8.31949         0.002269     -0.000923      0.001468
      2.13206      0.27611      3.35794         0.001214      0.001993     -0.002544
      4.97727      1.88065      6.45393         0.001704     -0.000975      0.000274
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29116587 eV

  ML energy  without entropy=     -320.29116587  ML energy(sigma->0) =     -320.29116587

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.57278032 E(eV): -.32029117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1482  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66682   -14.55918   -11.86190     0.13677    -0.33503     0.15880
  in kB     -27.21513   -28.99212   -23.62093     0.27235    -0.66716     0.31623
  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.   -27.215     -28.992     -23.621       0.272      -0.667       0.316
  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)
 -----------------------------------------------------------------------------------
      2.15817      0.27541      6.57709         0.001823     -0.000169      0.002027
     -4.29895      2.24357      9.08230        -0.003299     -0.010013     -0.006015
      0.95417     -1.65827      4.82449        -0.022163      0.017797     -0.001553
     -0.02635     -1.27113      5.13837        -0.004609      0.008341     -0.002087
      0.91298     -2.08404      3.81422        -0.005340      0.003576     -0.000117
      1.32698     -2.40749      5.53242        -0.009023      0.003709      0.000703
     -1.08257      5.12618      4.80915        -0.001352      0.001462      0.000617
     -4.19139     -3.36718      7.80055        -0.000648      0.000461      0.001326
     -3.33282     -0.84801      7.90503         0.000126     -0.000136      0.001810
     -1.67887      0.09642      9.79445         0.000380      0.002377      0.000404
     -1.71511      1.33419      2.43372        -0.000004     -0.000117      0.001676
     -1.66138      1.08446      7.33480        -0.000009     -0.001270     -0.001605
     -1.01431      1.87147      4.89164         0.009562     -0.006872     -0.000116
     -0.79212      3.52437      6.94680         0.000322     -0.001234     -0.002390
     -0.74312     -1.38240      7.77728         0.000233     -0.000190      0.002639
     -0.51344     -1.06321     11.93525         0.000523     -0.000662     -0.001052
     -4.57281      1.46650      9.88071         0.004025     -0.007809      0.000508
      0.77923     -3.49418      7.71724        -0.000847     -0.000877      0.000511
      0.87931      5.52517      6.60494         0.001019     -0.000599     -0.001841
      0.80535      1.12085      3.07679         0.003153      0.002307     -0.010326
      0.86924     -1.86687      9.84295         0.002861     -0.000556     -0.000003
      0.91832      1.47227      6.67198         0.002275      0.000427      0.009198
      1.55681     -4.91525      9.80984         0.002130     -0.000114      0.000583
      1.91865     -1.10347      7.56488         0.000565     -0.002276     -0.001900
      1.92066     -0.52693      4.84726        -0.008142      0.005497     -0.000349
     -2.11369      1.01527     12.22810         0.000838     -0.000776      0.000920
     -5.83042     -1.32058      7.22037         0.000301      0.000065      0.000321
     -1.67837      5.99666      7.16540         0.001867     -0.002656      0.003090
      3.41519      1.21605      3.52264         0.001876     -0.001513      0.002181
      3.74222      0.88808      6.56629         0.001763     -0.001892     -0.001110
      4.57441      3.38193      6.99621         0.000090     -0.000558     -0.000266
     -4.59809     -1.82732      8.15277        -0.000565      0.000661      0.001956
     -1.84776     -0.26795      8.21029         0.000231      0.000717      0.001747
     -1.84503     -0.32962     11.35900         0.001126      0.000116     -0.000408
     -0.64476      5.02771      6.36301         0.001402     -0.001124     -0.000106
     -0.59160      1.96780      6.47108         0.004859     -0.002838      0.002574
     -0.54722      1.97900      3.34243         0.004968     -0.001387     -0.002774
      0.73429     -1.94053      8.23342         0.001087     -0.001086      0.000342
      0.76810     -1.94509     11.44907         0.001423     -0.000880     -0.000315
      0.92857     -4.99138      8.31951         0.002268     -0.000928      0.001471
      2.13207      0.27613      3.35791         0.001205      0.001996     -0.002546
      4.97729      1.88064      6.45393         0.001700     -0.000977      0.000276
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29122108 eV

  ML energy  without entropy=     -320.29122108  ML energy(sigma->0) =     -320.29122108

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.57440912 E(eV): -.32029122E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1483  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66599   -14.55813   -11.86074     0.13580    -0.33479     0.15832
  in kB     -27.21347   -28.99001   -23.61864     0.27041    -0.66668     0.31527
  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.   -27.213     -28.990     -23.619       0.270      -0.667       0.315
  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)
 -----------------------------------------------------------------------------------
      2.15818      0.27541      6.57711         0.001815     -0.000168      0.002024
     -4.29902      2.24334      9.08216        -0.003318     -0.009978     -0.005972
      0.95366     -1.65786      4.82446        -0.022119      0.017763     -0.001558
     -0.02677     -1.27036      5.13818        -0.004602      0.008319     -0.002083
      0.91249     -2.08371      3.81421        -0.005329      0.003572     -0.000118
      1.32615     -2.40715      5.53248        -0.009001      0.003703      0.000698
     -1.08260      5.12621      4.80916        -0.001349      0.001466      0.000617
     -4.19140     -3.36718      7.80058        -0.000652      0.000464      0.001324
     -3.33282     -0.84801      7.90506         0.000128     -0.000137      0.001804
     -1.67886      0.09646      9.79446         0.000378      0.002374      0.000402
     -1.71511      1.33419      2.43375        -0.000008     -0.000117      0.001682
     -1.66138      1.08444      7.33478        -0.000009     -0.001268     -0.001607
     -1.01414      1.87136      4.89164         0.009571     -0.006867     -0.000115
     -0.79212      3.52435      6.94676         0.000319     -0.001232     -0.002388
     -0.74312     -1.38240      7.77733         0.000236     -0.000188      0.002634
     -0.51344     -1.06322     11.93523         0.000522     -0.000662     -0.001055
     -4.57274      1.46637      9.88071         0.004001     -0.007821      0.000502
      0.77921     -3.49420      7.71725        -0.000846     -0.000880      0.000513
      0.87932      5.52516      6.60491         0.001018     -0.000596     -0.001835
      0.80540      1.12089      3.07661         0.003154      0.002315     -0.010336
      0.86929     -1.86688      9.84295         0.002862     -0.000552     -0.000005
      0.91835      1.47228      6.67213         0.002276      0.000432      0.009206
      1.55685     -4.91525      9.80985         0.002132     -0.000118      0.000584
      1.91866     -1.10351      7.56485         0.000567     -0.002280     -0.001906
      1.92052     -0.52684      4.84726        -0.008159      0.005503     -0.000350
     -2.11368      1.01526     12.22812         0.000839     -0.000776      0.000919
     -5.83041     -1.32057      7.22038         0.000299      0.000067      0.000323
     -1.67833      5.99661      7.16545         0.001864     -0.002656      0.003092
      3.41522      1.21603      3.52268         0.001875     -0.001516      0.002184
      3.74225      0.88805      6.56627         0.001758     -0.001892     -0.001113
      4.57441      3.38192      6.99621         0.000088     -0.000557     -0.000270
     -4.59809     -1.82731      8.15279        -0.000566      0.000667      0.001954
     -1.84776     -0.26794      8.21031         0.000234      0.000715      0.001740
     -1.84502     -0.32962     11.35900         0.001123      0.000115     -0.000411
     -0.64474      5.02770      6.36301         0.001398     -0.001121     -0.000104
     -0.59156      1.96777      6.47111         0.004863     -0.002833      0.002577
     -0.54717      1.97898      3.34241         0.004967     -0.001382     -0.002776
      0.73430     -1.94054      8.23343         0.001090     -0.001088      0.000338
      0.76811     -1.94510     11.44907         0.001422     -0.000878     -0.000319
      0.92859     -4.99139      8.31952         0.002267     -0.000933      0.001475
      2.13208      0.27615      3.35789         0.001196      0.002000     -0.002547
      4.97731      1.88063      6.45394         0.001696     -0.000979      0.000277
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29127622 eV

  ML energy  without entropy=     -320.29127622  ML energy(sigma->0) =     -320.29127622

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.57603768 E(eV): -.32029128E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1484  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66515   -14.55707   -11.85959     0.13482    -0.33455     0.15784
  in kB     -27.21181   -28.98790   -23.61635     0.26847    -0.66620     0.31431
  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.   -27.212     -28.988     -23.616       0.268      -0.666       0.314
  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)
 -----------------------------------------------------------------------------------
      2.15820      0.27541      6.57713         0.001806     -0.000168      0.002022
     -4.29909      2.24311      9.08202        -0.003337     -0.009943     -0.005930
      0.95315     -1.65745      4.82442        -0.022076      0.017729     -0.001561
     -0.02719     -1.26959      5.13799        -0.004595      0.008297     -0.002079
      0.91200     -2.08338      3.81420        -0.005319      0.003567     -0.000120
      1.32533     -2.40681      5.53255        -0.008980      0.003697      0.000692
     -1.08262      5.12623      4.80917        -0.001346      0.001471      0.000617
     -4.19141     -3.36717      7.80060        -0.000657      0.000466      0.001322
     -3.33282     -0.84801      7.90509         0.000130     -0.000137      0.001797
     -1.67886      0.09650      9.79447         0.000375      0.002371      0.000399
     -1.71511      1.33418      2.43378        -0.000013     -0.000117      0.001687
     -1.66138      1.08441      7.33475        -0.000009     -0.001267     -0.001608
     -1.01398      1.87124      4.89163         0.009580     -0.006862     -0.000114
     -0.79211      3.52433      6.94671         0.000315     -0.001230     -0.002387
     -0.74311     -1.38241      7.77737         0.000240     -0.000187      0.002628
     -0.51343     -1.06323     11.93522         0.000520     -0.000662     -0.001057
     -4.57267      1.46624      9.88072         0.003977     -0.007833      0.000497
      0.77920     -3.49421      7.71726        -0.000846     -0.000883      0.000516
      0.87934      5.52515      6.60488         0.001018     -0.000592     -0.001829
      0.80546      1.12093      3.07644         0.003155      0.002323     -0.010346
      0.86934     -1.86689      9.84295         0.002864     -0.000549     -0.000007
      0.91839      1.47228      6.67229         0.002277      0.000438      0.009213
      1.55688     -4.91525      9.80986         0.002133     -0.000123      0.000585
      1.91867     -1.10355      7.56482         0.000569     -0.002284     -0.001911
      1.92038     -0.52675      4.84725        -0.008175      0.005510     -0.000351
     -2.11367      1.01525     12.22813         0.000839     -0.000776      0.000918
     -5.83041     -1.32057      7.22038         0.000296      0.000069      0.000324
     -1.67830      5.99657      7.16551         0.001862     -0.002655      0.003094
      3.41526      1.21600      3.52272         0.001874     -0.001519      0.002186
      3.74228      0.88802      6.56625         0.001754     -0.001891     -0.001116
      4.57441      3.38191      6.99620         0.000086     -0.000557     -0.000274
     -4.59810     -1.82731      8.15281        -0.000566      0.000673      0.001953
     -1.84775     -0.26793      8.21032         0.000237      0.000714      0.001733
     -1.84500     -0.32962     11.35899         0.001120      0.000115     -0.000414
     -0.64473      5.02768      6.36301         0.001394     -0.001118     -0.000102
     -0.59151      1.96774      6.47113         0.004867     -0.002828      0.002581
     -0.54712      1.97897      3.34238         0.004966     -0.001378     -0.002778
      0.73432     -1.94055      8.23343         0.001094     -0.001091      0.000335
      0.76813     -1.94511     11.44907         0.001422     -0.000876     -0.000322
      0.92861     -4.99139      8.31954         0.002266     -0.000939      0.001478
      2.13210      0.27617      3.35786         0.001187      0.002004     -0.002549
      4.97732      1.88063      6.45394         0.001692     -0.000981      0.000278
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29133128 eV

  ML energy  without entropy=     -320.29133128  ML energy(sigma->0) =     -320.29133128

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.57766597 E(eV): -.32029133E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1485  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66433   -14.55601   -11.85845     0.13384    -0.33431     0.15736
  in kB     -27.21016   -28.98579   -23.61407     0.26652    -0.66572     0.31335
  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.   -27.210     -28.986     -23.614       0.266      -0.666       0.313
  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)
 -----------------------------------------------------------------------------------
      2.15822      0.27541      6.57715         0.001798     -0.000168      0.002020
     -4.29917      2.24288      9.08187        -0.003356     -0.009907     -0.005887
      0.95265     -1.65704      4.82439        -0.022033      0.017695     -0.001564
     -0.02761     -1.26883      5.13780        -0.004586      0.008275     -0.002075
      0.91151     -2.08306      3.81419        -0.005308      0.003562     -0.000122
      1.32450     -2.40647      5.53262        -0.008958      0.003692      0.000687
     -1.08264      5.12625      4.80918        -0.001343      0.001475      0.000617
     -4.19142     -3.36716      7.80062        -0.000661      0.000469      0.001319
     -3.33282     -0.84801      7.90512         0.000132     -0.000138      0.001791
     -1.67885      0.09654      9.79447         0.000373      0.002368      0.000397
     -1.71511      1.33418      2.43381        -0.000017     -0.000116      0.001693
     -1.66138      1.08439      7.33472        -0.000008     -0.001265     -0.001609
     -1.01382      1.87112      4.89163         0.009588     -0.006857     -0.000113
     -0.79210      3.52430      6.94667         0.000312     -0.001227     -0.002386
     -0.74311     -1.38241      7.77742         0.000243     -0.000186      0.002623
     -0.51342     -1.06324     11.93520         0.000519     -0.000661     -0.001060
     -4.57260      1.46610      9.88073         0.003953     -0.007844      0.000491
      0.77918     -3.49423      7.71727        -0.000845     -0.000885      0.000519
      0.87936      5.52514      6.60485         0.001017     -0.000589     -0.001823
      0.80551      1.12097      3.07626         0.003156      0.002331     -0.010355
      0.86939     -1.86690      9.84295         0.002866     -0.000545     -0.000010
      0.91843      1.47229      6.67245         0.002278      0.000443      0.009221
      1.55692     -4.91525      9.80987         0.002134     -0.000127      0.000587
      1.91868     -1.10359      7.56479         0.000572     -0.002288     -0.001916
      1.92025     -0.52665      4.84725        -0.008191      0.005517     -0.000353
     -2.11365      1.01523     12.22815         0.000840     -0.000775      0.000917
     -5.83040     -1.32057      7.22039         0.000294      0.000072      0.000325
     -1.67827      5.99652      7.16556         0.001859     -0.002655      0.003096
      3.41529      1.21597      3.52275         0.001873     -0.001523      0.002189
      3.74231      0.88799      6.56623         0.001749     -0.001890     -0.001120
      4.57441      3.38190      6.99620         0.000085     -0.000556     -0.000278
     -4.59810     -1.82730      8.15283        -0.000567      0.000679      0.001951
     -1.84775     -0.26792      8.21034         0.000240      0.000713      0.001726
     -1.84499     -0.32962     11.35899         0.001117      0.000114     -0.000416
     -0.64471      5.02767      6.36301         0.001390     -0.001114     -0.000100
     -0.59146      1.96772      6.47116         0.004870     -0.002822      0.002584
     -0.54707      1.97896      3.34235         0.004966     -0.001373     -0.002781
      0.73433     -1.94056      8.23343         0.001098     -0.001094      0.000331
      0.76814     -1.94512     11.44906         0.001421     -0.000874     -0.000326
      0.92863     -4.99140      8.31955         0.002266     -0.000945      0.001482
      2.13211      0.27619      3.35784         0.001178      0.002007     -0.002551
      4.97734      1.88062      6.45394         0.001688     -0.000983      0.000279
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29138626 eV

  ML energy  without entropy=     -320.29138626  ML energy(sigma->0) =     -320.29138626

      MLFF:  cpu time      0.0099: real time      0.0152
     LOOP+:  cpu time      0.0099: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.57929400 E(eV): -.32029139E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1486  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66350   -14.55498   -11.85733     0.13286    -0.33410     0.15688
  in kB     -27.20852   -28.98375   -23.61184     0.26457    -0.66530     0.31240
  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.   -27.208     -28.984     -23.612       0.264      -0.665       0.312
  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)
 -----------------------------------------------------------------------------------
      2.15824      0.27541      6.57717         0.001789     -0.000168      0.002018
     -4.29924      2.24265      9.08174        -0.003374     -0.009872     -0.005844
      0.95214     -1.65664      4.82435        -0.021991      0.017661     -0.001565
     -0.02803     -1.26806      5.13761        -0.004577      0.008252     -0.002071
      0.91103     -2.08273      3.81418        -0.005297      0.003557     -0.000125
      1.32367     -2.40613      5.53268        -0.008936      0.003686      0.000681
     -1.08267      5.12628      4.80919        -0.001339      0.001479      0.000618
     -4.19143     -3.36715      7.80065        -0.000666      0.000471      0.001317
     -3.33282     -0.84802      7.90515         0.000134     -0.000139      0.001785
     -1.67884      0.09658      9.79448         0.000370      0.002365      0.000394
     -1.71511      1.33418      2.43384        -0.000022     -0.000116      0.001698
     -1.66138      1.08437      7.33469        -0.000008     -0.001263     -0.001610
     -1.01366      1.87100      4.89163         0.009597     -0.006852     -0.000112
     -0.79210      3.52428      6.94663         0.000308     -0.001225     -0.002384
     -0.74310     -1.38241      7.77746         0.000247     -0.000184      0.002617
     -0.51341     -1.06325     11.93518         0.000518     -0.000661     -0.001062
     -4.57253      1.46597      9.88074         0.003929     -0.007856      0.000486
      0.77917     -3.49424      7.71728        -0.000844     -0.000888      0.000521
      0.87938      5.52513      6.60482         0.001015     -0.000586     -0.001818
      0.80557      1.12101      3.07608         0.003157      0.002339     -0.010365
      0.86944     -1.86691      9.84295         0.002867     -0.000542     -0.000012
      0.91847      1.47230      6.67260         0.002279      0.000453      0.009233
      1.55696     -4.91525      9.80988         0.002136     -0.000132      0.000588
      1.91869     -1.10363      7.56476         0.000574     -0.002292     -0.001921
      1.92011     -0.52656      4.84724        -0.008208      0.005523     -0.000355
     -2.11364      1.01522     12.22817         0.000840     -0.000775      0.000916
     -5.83040     -1.32057      7.22039         0.000291      0.000074      0.000327
     -1.67824      5.99648      7.16561         0.001856     -0.002655      0.003098
      3.41532      1.21595      3.52279         0.001872     -0.001526      0.002192
      3.74234      0.88795      6.56621         0.001746     -0.001895     -0.001127
      4.57442      3.38189      6.99620         0.000083     -0.000556     -0.000282
     -4.59811     -1.82729      8.15284        -0.000567      0.000685      0.001948
     -1.84775     -0.26792      8.21036         0.000242      0.000711      0.001719
     -1.84498     -0.32962     11.35898         0.001114      0.000114     -0.000419
     -0.64470      5.02766      6.36301         0.001387     -0.001111     -0.000098
     -0.59142      1.96769      6.47118         0.004874     -0.002817      0.002587
     -0.54702      1.97894      3.34233         0.004965     -0.001368     -0.002783
      0.73434     -1.94057      8.23344         0.001101     -0.001097      0.000327
      0.76815     -1.94513     11.44906         0.001421     -0.000873     -0.000329
      0.92865     -4.99141      8.31956         0.002265     -0.000950      0.001485
      2.13212      0.27621      3.35781         0.001169      0.002011     -0.002552
      4.97736      1.88061      6.45394         0.001684     -0.000986      0.000280
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29144117 eV

  ML energy  without entropy=     -320.29144117  ML energy(sigma->0) =     -320.29144117

      MLFF:  cpu time      0.0099: real time      0.0222
     LOOP+:  cpu time      0.0099: real time      0.0222

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.58092178 E(eV): -.32029144E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1487  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66272   -14.55392   -11.85620     0.13188    -0.33386     0.15638
  in kB     -27.20697   -28.98164   -23.60959     0.26261    -0.66482     0.31141
  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.   -27.207     -28.982     -23.610       0.263      -0.665       0.311
  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)
 -----------------------------------------------------------------------------------
      2.15826      0.27540      6.57719         0.001780     -0.000167      0.002015
     -4.29932      2.24242      9.08160        -0.003393     -0.009835     -0.005801
      0.95163     -1.65623      4.82432        -0.021949      0.017627     -0.001567
     -0.02846     -1.26730      5.13742        -0.004567      0.008228     -0.002067
      0.91054     -2.08240      3.81417        -0.005287      0.003552     -0.000127
      1.32284     -2.40580      5.53275        -0.008920      0.003681      0.000673
     -1.08269      5.12630      4.80920        -0.001336      0.001484      0.000618
     -4.19144     -3.36714      7.80067        -0.000670      0.000474      0.001315
     -3.33281     -0.84802      7.90518         0.000136     -0.000140      0.001779
     -1.67884      0.09662      9.79449         0.000368      0.002362      0.000391
     -1.71511      1.33418      2.43387        -0.000027     -0.000116      0.001704
     -1.66139      1.08435      7.33467        -0.000008     -0.001261     -0.001612
     -1.01349      1.87089      4.89163         0.009605     -0.006847     -0.000111
     -0.79209      3.52426      6.94659         0.000305     -0.001223     -0.002383
     -0.74310     -1.38242      7.77751         0.000250     -0.000183      0.002611
     -0.51340     -1.06326     11.93516         0.000517     -0.000661     -0.001065
     -4.57246      1.46584      9.88075         0.003905     -0.007867      0.000480
      0.77915     -3.49426      7.71729        -0.000844     -0.000891      0.000524
      0.87939      5.52512      6.60479         0.001013     -0.000584     -0.001812
      0.80562      1.12105      3.07591         0.003158      0.002347     -0.010374
      0.86949     -1.86692      9.84295         0.002869     -0.000538     -0.000014
      0.91851      1.47230      6.67276         0.002280      0.000458      0.009241
      1.55699     -4.91526      9.80989         0.002137     -0.000136      0.000589
      1.91870     -1.10367      7.56472         0.000581     -0.002296     -0.001925
      1.91997     -0.52647      4.84723        -0.008224      0.005530     -0.000356
     -2.11362      1.01521     12.22818         0.000840     -0.000774      0.000915
     -5.83039     -1.32057      7.22040         0.000288      0.000076      0.000328
     -1.67821      5.99643      7.16567         0.001854     -0.002654      0.003099
      3.41535      1.21592      3.52283         0.001871     -0.001529      0.002194
      3.74237      0.88792      6.56619         0.001742     -0.001894     -0.001130
      4.57442      3.38188      6.99619         0.000081     -0.000555     -0.000286
     -4.59811     -1.82729      8.15286        -0.000568      0.000690      0.001946
     -1.84775     -0.26791      8.21038         0.000245      0.000709      0.001712
     -1.84497     -0.32962     11.35898         0.001112      0.000114     -0.000422
     -0.64469      5.02765      6.36301         0.001384     -0.001107     -0.000096
     -0.59137      1.96766      6.47121         0.004878     -0.002812      0.002590
     -0.54698      1.97893      3.34230         0.004964     -0.001363     -0.002785
      0.73435     -1.94058      8.23344         0.001105     -0.001100      0.000323
      0.76817     -1.94514     11.44906         0.001420     -0.000871     -0.000333
      0.92868     -4.99142      8.31958         0.002264     -0.000956      0.001489
      2.13213      0.27623      3.35779         0.001160      0.002015     -0.002554
      4.97737      1.88060      6.45395         0.001680     -0.000988      0.000281
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29149600 eV

  ML energy  without entropy=     -320.29149600  ML energy(sigma->0) =     -320.29149600

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.58254928 E(eV): -.32029150E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1488  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66191   -14.55286   -11.85507     0.13089    -0.33362     0.15591
  in kB     -27.20534   -28.97953   -23.60734     0.26064    -0.66435     0.31046
  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.   -27.205     -28.979     -23.607       0.261      -0.664       0.310
  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)
 -----------------------------------------------------------------------------------
      2.15828      0.27540      6.57721         0.001771     -0.000167      0.002013
     -4.29939      2.24219      9.08146        -0.003412     -0.009799     -0.005757
      0.95112     -1.65582      4.82428        -0.021906      0.017593     -0.001570
     -0.02888     -1.26653      5.13723        -0.004558      0.008205     -0.002063
      0.91005     -2.08208      3.81416        -0.005276      0.003547     -0.000129
      1.32202     -2.40546      5.53281        -0.008897      0.003674      0.000669
     -1.08271      5.12633      4.80921        -0.001333      0.001488      0.000618
     -4.19145     -3.36714      7.80069        -0.000675      0.000477      0.001313
     -3.33281     -0.84802      7.90521         0.000138     -0.000141      0.001772
     -1.67883      0.09666      9.79450         0.000365      0.002359      0.000388
     -1.71511      1.33418      2.43389        -0.000031     -0.000115      0.001709
     -1.66139      1.08433      7.33464        -0.000008     -0.001260     -0.001613
     -1.01333      1.87077      4.89163         0.009614     -0.006842     -0.000111
     -0.79209      3.52424      6.94655         0.000301     -0.001220     -0.002381
     -0.74310     -1.38242      7.77755         0.000254     -0.000182      0.002605
     -0.51339     -1.06327     11.93514         0.000517     -0.000661     -0.001067
     -4.57239      1.46570      9.88076         0.003881     -0.007877      0.000474
      0.77914     -3.49427      7.71730        -0.000843     -0.000893      0.000526
      0.87941      5.52511      6.60475         0.001010     -0.000582     -0.001807
      0.80567      1.12109      3.07573         0.003159      0.002355     -0.010383
      0.86953     -1.86693      9.84295         0.002870     -0.000534     -0.000016
      0.91855      1.47231      6.67292         0.002282      0.000463      0.009249
      1.55703     -4.91526      9.80990         0.002138     -0.000141      0.000591
      1.91871     -1.10370      7.56469         0.000583     -0.002300     -0.001930
      1.91983     -0.52637      4.84723        -0.008240      0.005536     -0.000357
     -2.11361      1.01519     12.22820         0.000841     -0.000774      0.000914
     -5.83039     -1.32057      7.22040         0.000286      0.000079      0.000329
     -1.67817      5.99639      7.16572         0.001851     -0.002654      0.003101
      3.41539      1.21590      3.52286         0.001870     -0.001532      0.002197
      3.74240      0.88789      6.56617         0.001738     -0.001892     -0.001133
      4.57442      3.38187      6.99619         0.000080     -0.000555     -0.000290
     -4.59812     -1.82728      8.15288        -0.000568      0.000696      0.001944
     -1.84774     -0.26790      8.21039         0.000248      0.000708      0.001705
     -1.84496     -0.32961     11.35898         0.001109      0.000114     -0.000425
     -0.64467      5.02764      6.36301         0.001381     -0.001103     -0.000094
     -0.59132      1.96763      6.47123         0.004881     -0.002807      0.002593
     -0.54693      1.97892      3.34227         0.004963     -0.001358     -0.002787
      0.73436     -1.94059      8.23345         0.001109     -0.001102      0.000319
      0.76818     -1.94515     11.44905         0.001419     -0.000869     -0.000337
      0.92870     -4.99143      8.31959         0.002263     -0.000961      0.001492
      2.13214      0.27625      3.35776         0.001150      0.002019     -0.002556
      4.97739      1.88059      6.45395         0.001675     -0.000990      0.000283
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29155076 eV

  ML energy  without entropy=     -320.29155076  ML energy(sigma->0) =     -320.29155076

      MLFF:  cpu time      0.0112: real time      0.0118
     LOOP+:  cpu time      0.0112: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.58417654 E(eV): -.32029155E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1489  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66110   -14.55180   -11.85395     0.12989    -0.33339     0.15543
  in kB     -27.20373   -28.97742   -23.60510     0.25865    -0.66389     0.30950
  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.   -27.204     -28.977     -23.605       0.259      -0.664       0.310
  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)
 -----------------------------------------------------------------------------------
      2.15830      0.27540      6.57723         0.001763     -0.000166      0.002011
     -4.29947      2.24196      9.08132        -0.003430     -0.009762     -0.005714
      0.95062     -1.65542      4.82425        -0.021864      0.017560     -0.001574
     -0.02930     -1.26577      5.13704        -0.004549      0.008181     -0.002058
      0.90956     -2.08175      3.81415        -0.005265      0.003543     -0.000131
      1.32119     -2.40512      5.53287        -0.008874      0.003667      0.000664
     -1.08274      5.12635      4.80922        -0.001330      0.001492      0.000619
     -4.19147     -3.36713      7.80071        -0.000680      0.000479      0.001311
     -3.33281     -0.84802      7.90525         0.000139     -0.000142      0.001766
     -1.67882      0.09670      9.79450         0.000362      0.002355      0.000385
     -1.71511      1.33417      2.43392        -0.000036     -0.000115      0.001715
     -1.66139      1.08430      7.33461        -0.000007     -0.001258     -0.001614
     -1.01316      1.87065      4.89162         0.009622     -0.006837     -0.000110
     -0.79208      3.52422      6.94651         0.000297     -0.001217     -0.002380
     -0.74309     -1.38242      7.77760         0.000257     -0.000181      0.002600
     -0.51338     -1.06328     11.93513         0.000516     -0.000661     -0.001070
     -4.57232      1.46557      9.88077         0.003857     -0.007888      0.000469
      0.77912     -3.49429      7.71730        -0.000843     -0.000896      0.000529
      0.87943      5.52510      6.60472         0.001007     -0.000581     -0.001802
      0.80573      1.12113      3.07555         0.003160      0.002362     -0.010393
      0.86958     -1.86694      9.84295         0.002872     -0.000531     -0.000019
      0.91859      1.47232      6.67307         0.002284      0.000467      0.009256
      1.55706     -4.91526      9.80991         0.002139     -0.000145      0.000592
      1.91872     -1.10374      7.56466         0.000585     -0.002305     -0.001935
      1.91969     -0.52628      4.84722        -0.008256      0.005542     -0.000358
     -2.11359      1.01518     12.22821         0.000841     -0.000773      0.000913
     -5.83038     -1.32057      7.22041         0.000283      0.000081      0.000331
     -1.67814      5.99634      7.16577         0.001848     -0.002654      0.003102
      3.41542      1.21587      3.52290         0.001869     -0.001535      0.002200
      3.74243      0.88786      6.56616         0.001734     -0.001891     -0.001136
      4.57442      3.38186      6.99618         0.000078     -0.000554     -0.000294
     -4.59813     -1.82727      8.15290        -0.000569      0.000702      0.001942
     -1.84774     -0.26790      8.21041         0.000251      0.000706      0.001698
     -1.84495     -0.32961     11.35897         0.001107      0.000115     -0.000427
     -0.64466      5.02763      6.36300         0.001379     -0.001099     -0.000092
     -0.59127      1.96760      6.47126         0.004885     -0.002802      0.002597
     -0.54688      1.97890      3.34224         0.004963     -0.001353     -0.002789
      0.73437     -1.94060      8.23345         0.001113     -0.001105      0.000315
      0.76820     -1.94516     11.44905         0.001418     -0.000867     -0.000340
      0.92872     -4.99144      8.31961         0.002261     -0.000967      0.001494
      2.13216      0.27627      3.35774         0.001141      0.002023     -0.002557
      4.97741      1.88058      6.45395         0.001671     -0.000993      0.000284
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29160544 eV

  ML energy  without entropy=     -320.29160544  ML energy(sigma->0) =     -320.29160544

      MLFF:  cpu time      0.0114: real time      0.0115
     LOOP+:  cpu time      0.0114: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.58580352 E(eV): -.32029161E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1490  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.66029   -14.55075   -11.85283     0.12889    -0.33315     0.15495
  in kB     -27.20212   -28.97532   -23.60288     0.25666    -0.66342     0.30855
  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.   -27.202     -28.975     -23.603       0.257      -0.663       0.309
  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)
 -----------------------------------------------------------------------------------
      2.15832      0.27540      6.57725         0.001754     -0.000166      0.002008
     -4.29954      2.24173      9.08118        -0.003448     -0.009725     -0.005671
      0.95011     -1.65501      4.82421        -0.021819      0.017525     -0.001579
     -0.02972     -1.26500      5.13685        -0.004540      0.008157     -0.002053
      0.90907     -2.08142      3.81414        -0.005255      0.003538     -0.000132
      1.32037     -2.40478      5.53294        -0.008851      0.003660      0.000660
     -1.08276      5.12638      4.80923        -0.001326      0.001496      0.000619
     -4.19148     -3.36712      7.80074        -0.000684      0.000482      0.001309
     -3.33281     -0.84803      7.90528         0.000141     -0.000143      0.001760
     -1.67882      0.09674      9.79451         0.000360      0.002352      0.000382
     -1.71511      1.33417      2.43395        -0.000041     -0.000115      0.001721
     -1.66139      1.08428      7.33458        -0.000007     -0.001256     -0.001615
     -1.01300      1.87053      4.89162         0.009631     -0.006832     -0.000109
     -0.79208      3.52420      6.94647         0.000294     -0.001215     -0.002378
     -0.74309     -1.38243      7.77765         0.000261     -0.000179      0.002594
     -0.51337     -1.06330     11.93511         0.000515     -0.000660     -0.001072
     -4.57225      1.46543      9.88078         0.003833     -0.007898      0.000463
      0.77911     -3.49430      7.71731        -0.000842     -0.000899      0.000532
      0.87945      5.52509      6.60469         0.001003     -0.000580     -0.001797
      0.80578      1.12117      3.07537         0.003160      0.002370     -0.010402
      0.86963     -1.86695      9.84295         0.002873     -0.000527     -0.000021
      0.91863      1.47233      6.67323         0.002286      0.000472      0.009264
      1.55710     -4.91526      9.80992         0.002141     -0.000150      0.000594
      1.91872     -1.10378      7.56462         0.000587     -0.002309     -0.001940
      1.91955     -0.52618      4.84722        -0.008272      0.005547     -0.000360
     -2.11358      1.01517     12.22823         0.000842     -0.000773      0.000913
     -5.83038     -1.32057      7.22042         0.000280      0.000083      0.000332
     -1.67811      5.99629      7.16582         0.001845     -0.002653      0.003103
      3.41545      1.21585      3.52294         0.001867     -0.001538      0.002202
      3.74246      0.88782      6.56614         0.001729     -0.001890     -0.001139
      4.57442      3.38185      6.99618         0.000076     -0.000554     -0.000298
     -4.59813     -1.82727      8.15292        -0.000569      0.000708      0.001939
     -1.84774     -0.26789      8.21043         0.000253      0.000705      0.001690
     -1.84494     -0.32961     11.35897         0.001105      0.000115     -0.000430
     -0.64465      5.02762      6.36300         0.001377     -0.001095     -0.000089
     -0.59123      1.96758      6.47128         0.004888     -0.002796      0.002600
     -0.54683      1.97889      3.34222         0.004962     -0.001347     -0.002791
      0.73438     -1.94061      8.23345         0.001117     -0.001108      0.000311
      0.76821     -1.94516     11.44905         0.001418     -0.000865     -0.000344
      0.92874     -4.99145      8.31962         0.002260     -0.000971      0.001497
      2.13217      0.27629      3.35771         0.001132      0.002027     -0.002559
      4.97742      1.88057      6.45396         0.001667     -0.000995      0.000285
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29166004 eV

  ML energy  without entropy=     -320.29166004  ML energy(sigma->0) =     -320.29166004

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.58743022 E(eV): -.32029166E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1491  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65949   -14.54969   -11.85172     0.12788    -0.33292     0.15446
  in kB     -27.20053   -28.97322   -23.60067     0.25466    -0.66295     0.30759
  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.   -27.200     -28.973     -23.601       0.255      -0.663       0.308
  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)
 -----------------------------------------------------------------------------------
      2.15833      0.27540      6.57727         0.001745     -0.000166      0.002006
     -4.29962      2.24150      9.08105        -0.003467     -0.009687     -0.005627
      0.94960     -1.65460      4.82418        -0.021774      0.017489     -0.001582
     -0.03015     -1.26424      5.13665        -0.004532      0.008133     -0.002047
      0.90858     -2.08109      3.81413        -0.005244      0.003533     -0.000134
      1.31954     -2.40444      5.53300        -0.008829      0.003654      0.000654
     -1.08278      5.12641      4.80924        -0.001323      0.001500      0.000619
     -4.19149     -3.36711      7.80076        -0.000689      0.000485      0.001306
     -3.33280     -0.84803      7.90531         0.000143     -0.000143      0.001753
     -1.67881      0.09678      9.79452         0.000357      0.002349      0.000380
     -1.71511      1.33417      2.43398        -0.000046     -0.000114      0.001727
     -1.66139      1.08426      7.33456        -0.000007     -0.001255     -0.001616
     -1.01283      1.87041      4.89162         0.009639     -0.006826     -0.000108
     -0.79207      3.52418      6.94643         0.000290     -0.001212     -0.002376
     -0.74308     -1.38243      7.77769         0.000265     -0.000178      0.002588
     -0.51336     -1.06331     11.93509         0.000514     -0.000660     -0.001074
     -4.57218      1.46530      9.88079         0.003808     -0.007908      0.000458
      0.77909     -3.49432      7.71732        -0.000841     -0.000901      0.000534
      0.87946      5.52508      6.60466         0.001000     -0.000578     -0.001792
      0.80584      1.12121      3.07520         0.003161      0.002378     -0.010411
      0.86968     -1.86696      9.84295         0.002875     -0.000524     -0.000023
      0.91867      1.47233      6.67339         0.002287      0.000477      0.009271
      1.55714     -4.91526      9.80993         0.002142     -0.000154      0.000595
      1.91873     -1.10382      7.56459         0.000589     -0.002313     -0.001946
      1.91941     -0.52609      4.84721        -0.008288      0.005553     -0.000360
     -2.11356      1.01515     12.22825         0.000842     -0.000773      0.000912
     -5.83037     -1.32057      7.22042         0.000278      0.000086      0.000333
     -1.67808      5.99625      7.16588         0.001842     -0.002652      0.003105
      3.41548      1.21582      3.52298         0.001866     -0.001540      0.002205
      3.74249      0.88779      6.56612         0.001725     -0.001888     -0.001142
      4.57442      3.38184      6.99617         0.000075     -0.000553     -0.000302
     -4.59814     -1.82726      8.15294        -0.000570      0.000714      0.001937
     -1.84774     -0.26788      8.21044         0.000256      0.000703      0.001683
     -1.84493     -0.32961     11.35896         0.001104      0.000115     -0.000433
     -0.64463      5.02761      6.36300         0.001374     -0.001091     -0.000087
     -0.59118      1.96755      6.47131         0.004892     -0.002791      0.002603
     -0.54678      1.97888      3.34219         0.004961     -0.001342     -0.002793
      0.73439     -1.94062      8.23345         0.001121     -0.001111      0.000307
      0.76822     -1.94517     11.44904         0.001417     -0.000863     -0.000347
      0.92877     -4.99146      8.31964         0.002259     -0.000976      0.001500
      2.13218      0.27631      3.35769         0.001122      0.002031     -0.002561
      4.97744      1.88056      6.45396         0.001662     -0.000997      0.000286
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29171456 eV

  ML energy  without entropy=     -320.29171456  ML energy(sigma->0) =     -320.29171456

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.58905665 E(eV): -.32029171E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1492  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65869   -14.54864   -11.85061     0.12688    -0.33268     0.15398
  in kB     -27.19894   -28.97112   -23.59847     0.25265    -0.66248     0.30663
  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.   -27.199     -28.971     -23.598       0.253      -0.662       0.307
  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)
 -----------------------------------------------------------------------------------
      2.15835      0.27540      6.57730         0.001736     -0.000165      0.002004
     -4.29970      2.24128      9.08091        -0.003485     -0.009649     -0.005583
      0.94910     -1.65419      4.82414        -0.021728      0.017453     -0.001584
     -0.03057     -1.26348      5.13646        -0.004524      0.008109     -0.002042
      0.90809     -2.08076      3.81412        -0.005233      0.003528     -0.000136
      1.31871     -2.40410      5.53307        -0.008807      0.003648      0.000648
     -1.08281      5.12643      4.80925        -0.001320      0.001504      0.000619
     -4.19150     -3.36710      7.80078        -0.000694      0.000487      0.001304
     -3.33280     -0.84803      7.90534         0.000145     -0.000144      0.001747
     -1.67880      0.09682      9.79452         0.000354      0.002345      0.000377
     -1.71511      1.33417      2.43401        -0.000050     -0.000114      0.001732
     -1.66139      1.08424      7.33453        -0.000007     -0.001253     -0.001618
     -1.01267      1.87029      4.89162         0.009648     -0.006821     -0.000107
     -0.79207      3.52416      6.94639         0.000286     -0.001210     -0.002375
     -0.74308     -1.38243      7.77774         0.000268     -0.000177      0.002582
     -0.51335     -1.06332     11.93507         0.000512     -0.000660     -0.001077
     -4.57211      1.46516      9.88079         0.003784     -0.007917      0.000452
      0.77908     -3.49433      7.71733        -0.000841     -0.000904      0.000537
      0.87948      5.52507      6.60463         0.000997     -0.000577     -0.001787
      0.80589      1.12125      3.07502         0.003162      0.002386     -0.010420
      0.86973     -1.86697      9.84295         0.002876     -0.000520     -0.000025
      0.91871      1.47234      6.67355         0.002289      0.000481      0.009279
      1.55718     -4.91527      9.80994         0.002143     -0.000159      0.000596
      1.91874     -1.10386      7.56456         0.000592     -0.002317     -0.001951
      1.91927     -0.52599      4.84720        -0.008305      0.005558     -0.000361
     -2.11355      1.01514     12.22826         0.000842     -0.000772      0.000911
     -5.83037     -1.32056      7.22043         0.000275      0.000088      0.000335
     -1.67805      5.99620      7.16593         0.001839     -0.002651      0.003106
      3.41551      1.21579      3.52302         0.001865     -0.001543      0.002207
      3.74252      0.88776      6.56610         0.001720     -0.001887     -0.001145
      4.57442      3.38183      6.99617         0.000073     -0.000553     -0.000306
     -4.59814     -1.82725      8.15296        -0.000570      0.000719      0.001935
     -1.84774     -0.26788      8.21046         0.000259      0.000702      0.001676
     -1.84492     -0.32961     11.35896         0.001102      0.000116     -0.000436
     -0.64462      5.02760      6.36300         0.001372     -0.001087     -0.000085
     -0.59113      1.96752      6.47133         0.004895     -0.002786      0.002607
     -0.54673      1.97886      3.34216         0.004960     -0.001337     -0.002796
      0.73440     -1.94063      8.23346         0.001125     -0.001113      0.000303
      0.76824     -1.94518     11.44904         0.001416     -0.000861     -0.000351
      0.92879     -4.99147      8.31965         0.002257     -0.000981      0.001503
      2.13219      0.27633      3.35766         0.001113      0.002034     -0.002562
      4.97746      1.88055      6.45396         0.001658     -0.001000      0.000287
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29176900 eV

  ML energy  without entropy=     -320.29176900  ML energy(sigma->0) =     -320.29176900

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.59068281 E(eV): -.32029177E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1493  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65790   -14.54759   -11.84951     0.12587    -0.33245     0.15350
  in kB     -27.19737   -28.96902   -23.59628     0.25064    -0.66201     0.30567
  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.   -27.197     -28.969     -23.596       0.251      -0.662       0.306
  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)
 -----------------------------------------------------------------------------------
      2.15837      0.27539      6.57732         0.001727     -0.000165      0.002002
     -4.29977      2.24105      9.08078        -0.003503     -0.009611     -0.005539
      0.94859     -1.65379      4.82410        -0.021681      0.017415     -0.001585
     -0.03099     -1.26272      5.13627        -0.004515      0.008085     -0.002037
      0.90760     -2.08044      3.81410        -0.005223      0.003523     -0.000138
      1.31789     -2.40376      5.53313        -0.008785      0.003642      0.000642
     -1.08283      5.12646      4.80926        -0.001316      0.001508      0.000620
     -4.19151     -3.36710      7.80081        -0.000698      0.000490      0.001302
     -3.33280     -0.84803      7.90537         0.000147     -0.000145      0.001740
     -1.67880      0.09686      9.79453         0.000351      0.002342      0.000374
     -1.71511      1.33417      2.43404        -0.000055     -0.000113      0.001738
     -1.66139      1.08422      7.33450        -0.000007     -0.001251     -0.001619
     -1.01250      1.87018      4.89162         0.009656     -0.006816     -0.000106
     -0.79206      3.52413      6.94635         0.000283     -0.001208     -0.002373
     -0.74308     -1.38244      7.77778         0.000272     -0.000175      0.002576
     -0.51335     -1.06333     11.93505         0.000511     -0.000659     -0.001079
     -4.57205      1.46503      9.88080         0.003760     -0.007927      0.000447
      0.77907     -3.49435      7.71734        -0.000840     -0.000907      0.000539
      0.87950      5.52506      6.60460         0.000994     -0.000575     -0.001782
      0.80595      1.12129      3.07484         0.003162      0.002394     -0.010429
      0.86978     -1.86698      9.84295         0.002878     -0.000516     -0.000028
      0.91875      1.47235      6.67371         0.002290      0.000486      0.009286
      1.55721     -4.91527      9.80995         0.002144     -0.000164      0.000597
      1.91875     -1.10390      7.56453         0.000595     -0.002321     -0.001956
      1.91912     -0.52590      4.84720        -0.008321      0.005563     -0.000362
     -2.11354      1.01513     12.22828         0.000843     -0.000771      0.000909
     -5.83036     -1.32056      7.22043         0.000272      0.000090      0.000336
     -1.67801      5.99616      7.16599         0.001836     -0.002651      0.003108
      3.41555      1.21577      3.52305         0.001864     -0.001546      0.002210
      3.74255      0.88773      6.56608         0.001715     -0.001886     -0.001147
      4.57443      3.38182      6.99616         0.000071     -0.000552     -0.000310
     -4.59815     -1.82725      8.15298        -0.000571      0.000725      0.001933
     -1.84773     -0.26787      8.21048         0.000261      0.000700      0.001668
     -1.84491     -0.32961     11.35896         0.001099      0.000116     -0.000439
     -0.64461      5.02759      6.36300         0.001370     -0.001083     -0.000083
     -0.59108      1.96749      6.47136         0.004899     -0.002780      0.002610
     -0.54668      1.97885      3.34214         0.004959     -0.001332     -0.002798
      0.73441     -1.94065      8.23346         0.001129     -0.001116      0.000299
      0.76825     -1.94519     11.44904         0.001416     -0.000859     -0.000355
      0.92881     -4.99148      8.31967         0.002256     -0.000986      0.001506
      2.13220      0.27635      3.35764         0.001104      0.002038     -0.002564
      4.97747      1.88054      6.45396         0.001653     -0.001002      0.000288
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29182335 eV

  ML energy  without entropy=     -320.29182335  ML energy(sigma->0) =     -320.29182335

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.59230869 E(eV): -.32029182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1494  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65711   -14.54653   -11.84842     0.12485    -0.33222     0.15302
  in kB     -27.19580   -28.96693   -23.59409     0.24862    -0.66155     0.30472
  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.   -27.196     -28.967     -23.594       0.249      -0.662       0.305
  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)
 -----------------------------------------------------------------------------------
      2.15839      0.27539      6.57734         0.001719     -0.000165      0.001999
     -4.29985      2.24082      9.08064        -0.003520     -0.009573     -0.005495
      0.94808     -1.65338      4.82407        -0.021636      0.017378     -0.001585
     -0.03141     -1.26196      5.13608        -0.004506      0.008061     -0.002032
      0.90711     -2.08011      3.81409        -0.005212      0.003518     -0.000141
      1.31707     -2.40342      5.53319        -0.008762      0.003636      0.000636
     -1.08285      5.12648      4.80927        -0.001313      0.001512      0.000620
     -4.19152     -3.36709      7.80083        -0.000703      0.000493      0.001299
     -3.33280     -0.84804      7.90540         0.000149     -0.000145      0.001733
     -1.67879      0.09691      9.79454         0.000349      0.002339      0.000372
     -1.71511      1.33416      2.43407        -0.000060     -0.000113      0.001744
     -1.66139      1.08420      7.33447        -0.000007     -0.001250     -0.001620
     -1.01234      1.87006      4.89162         0.009665     -0.006810     -0.000105
     -0.79206      3.52411      6.94630         0.000279     -0.001206     -0.002371
     -0.74307     -1.38244      7.77783         0.000275     -0.000174      0.002570
     -0.51334     -1.06334     11.93504         0.000510     -0.000659     -0.001082
     -4.57198      1.46489      9.88081         0.003735     -0.007936      0.000441
      0.77905     -3.49437      7.71735        -0.000840     -0.000909      0.000541
      0.87952      5.52505      6.60456         0.000992     -0.000574     -0.001778
      0.80600      1.12133      3.07466         0.003163      0.002401     -0.010438
      0.86983     -1.86699      9.84295         0.002879     -0.000513     -0.000030
      0.91878      1.47236      6.67387         0.002291      0.000491      0.009294
      1.55725     -4.91527      9.80996         0.002145     -0.000168      0.000598
      1.91876     -1.10394      7.56449         0.000597     -0.002326     -0.001961
      1.91898     -0.52580      4.84719        -0.008338      0.005569     -0.000363
     -2.11352      1.01511     12.22829         0.000843     -0.000770      0.000908
     -5.83036     -1.32056      7.22044         0.000269      0.000093      0.000337
     -1.67798      5.99611      7.16604         0.001833     -0.002650      0.003109
      3.41558      1.21574      3.52309         0.001862     -0.001549      0.002212
      3.74258      0.88769      6.56606         0.001710     -0.001885     -0.001150
      4.57443      3.38181      6.99616         0.000069     -0.000551     -0.000314
     -4.59815     -1.82724      8.15300        -0.000572      0.000731      0.001931
     -1.84773     -0.26786      8.21049         0.000264      0.000698      0.001661
     -1.84489     -0.32961     11.35895         0.001097      0.000116     -0.000442
     -0.64459      5.02757      6.36300         0.001367     -0.001079     -0.000081
     -0.59103      1.96747      6.47138         0.004903     -0.002775      0.002614
     -0.54663      1.97884      3.34211         0.004957     -0.001327     -0.002800
      0.73442     -1.94066      8.23346         0.001132     -0.001119      0.000294
      0.76827     -1.94520     11.44903         0.001415     -0.000858     -0.000359
      0.92883     -4.99149      8.31968         0.002254     -0.000992      0.001510
      2.13221      0.27637      3.35761         0.001094      0.002041     -0.002566
      4.97749      1.88053      6.45397         0.001649     -0.001004      0.000289
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29187763 eV

  ML energy  without entropy=     -320.29187763  ML energy(sigma->0) =     -320.29187763

      MLFF:  cpu time      0.0098: real time      0.0166
     LOOP+:  cpu time      0.0098: real time      0.0166

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.59393429 E(eV): -.32029188E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1495  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65633   -14.54548   -11.84733     0.12383    -0.33199     0.15255
  in kB     -27.19425   -28.96482   -23.59192     0.24658    -0.66110     0.30377
  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.   -27.194     -28.965     -23.592       0.246      -0.661       0.304
  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)
 -----------------------------------------------------------------------------------
      2.15841      0.27539      6.57736         0.001710     -0.000165      0.001997
     -4.29993      2.24059      9.08051        -0.003538     -0.009534     -0.005451
      0.94758     -1.65297      4.82403        -0.021591      0.017341     -0.001587
     -0.03184     -1.26120      5.13589        -0.004496      0.008038     -0.002029
      0.90663     -2.07978      3.81408        -0.005202      0.003513     -0.000143
      1.31624     -2.40308      5.53325        -0.008740      0.003630      0.000630
     -1.08288      5.12651      4.80928        -0.001310      0.001516      0.000620
     -4.19154     -3.36708      7.80085        -0.000707      0.000495      0.001297
     -3.33279     -0.84804      7.90543         0.000151     -0.000146      0.001727
     -1.67878      0.09695      9.79454         0.000346      0.002335      0.000369
     -1.71511      1.33416      2.43410        -0.000065     -0.000113      0.001750
     -1.66139      1.08417      7.33444        -0.000007     -0.001248     -0.001621
     -1.01217      1.86994      4.89161         0.009673     -0.006804     -0.000104
     -0.79205      3.52409      6.94626         0.000275     -0.001203     -0.002369
     -0.74307     -1.38244      7.77787         0.000279     -0.000172      0.002564
     -0.51333     -1.06335     11.93502         0.000509     -0.000658     -0.001084
     -4.57191      1.46476      9.88082         0.003711     -0.007944      0.000436
      0.77904     -3.49438      7.71736        -0.000839     -0.000912      0.000544
      0.87954      5.52504      6.60453         0.000990     -0.000572     -0.001773
      0.80605      1.12137      3.07448         0.003164      0.002409     -0.010447
      0.86988     -1.86700      9.84295         0.002881     -0.000509     -0.000032
      0.91882      1.47236      6.67403         0.002292      0.000495      0.009301
      1.55729     -4.91527      9.80997         0.002146     -0.000173      0.000599
      1.91877     -1.10398      7.56446         0.000601     -0.002330     -0.001966
      1.91884     -0.52570      4.84719        -0.008354      0.005574     -0.000364
     -2.11351      1.01510     12.22831         0.000843     -0.000769      0.000906
     -5.83035     -1.32056      7.22044         0.000266      0.000095      0.000338
     -1.67795      5.99606      7.16609         0.001830     -0.002649      0.003111
      3.41561      1.21571      3.52313         0.001861     -0.001552      0.002214
      3.74261      0.88766      6.56604         0.001705     -0.001884     -0.001153
      4.57443      3.38180      6.99615         0.000067     -0.000551     -0.000318
     -4.59816     -1.82723      8.15302        -0.000572      0.000737      0.001929
     -1.84773     -0.26785      8.21051         0.000266      0.000696      0.001653
     -1.84488     -0.32961     11.35895         0.001095      0.000116     -0.000445
     -0.64458      5.02756      6.36300         0.001364     -0.001076     -0.000079
     -0.59099      1.96744      6.47141         0.004907     -0.002769      0.002617
     -0.54658      1.97882      3.34208         0.004956     -0.001321     -0.002802
      0.73443     -1.94067      8.23347         0.001136     -0.001122      0.000290
      0.76828     -1.94521     11.44903         0.001415     -0.000856     -0.000363
      0.92885     -4.99150      8.31969         0.002253     -0.000999      0.001515
      2.13223      0.27639      3.35759         0.001084      0.002045     -0.002567
      4.97751      1.88052      6.45397         0.001645     -0.001006      0.000290
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29193183 eV

  ML energy  without entropy=     -320.29193183  ML energy(sigma->0) =     -320.29193183

      MLFF:  cpu time      0.0098: real time      0.0156
     LOOP+:  cpu time      0.0098: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.59555963 E(eV): -.32029193E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1496  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65556   -14.54442   -11.84624     0.12280    -0.33177     0.15207
  in kB     -27.19271   -28.96272   -23.58975     0.24454    -0.66065     0.30282
  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.   -27.193     -28.963     -23.590       0.244      -0.661       0.303
  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)
 -----------------------------------------------------------------------------------
      2.15843      0.27539      6.57738         0.001701     -0.000165      0.001995
     -4.30001      2.24037      9.08038        -0.003556     -0.009495     -0.005406
      0.94707     -1.65257      4.82399        -0.021546      0.017304     -0.001589
     -0.03226     -1.26044      5.13570        -0.004486      0.008016     -0.002026
      0.90614     -2.07945      3.81407        -0.005191      0.003508     -0.000144
      1.31542     -2.40274      5.53331        -0.008717      0.003622      0.000625
     -1.08290      5.12653      4.80929        -0.001306      0.001520      0.000620
     -4.19155     -3.36707      7.80087        -0.000712      0.000498      0.001294
     -3.33279     -0.84804      7.90546         0.000153     -0.000147      0.001720
     -1.67878      0.09699      9.79455         0.000343      0.002332      0.000366
     -1.71512      1.33416      2.43413        -0.000070     -0.000112      0.001755
     -1.66139      1.08415      7.33442        -0.000007     -0.001246     -0.001622
     -1.01200      1.86982      4.89161         0.009682     -0.006799     -0.000103
     -0.79204      3.52407      6.94622         0.000271     -0.001201     -0.002367
     -0.74306     -1.38245      7.77792         0.000283     -0.000171      0.002558
     -0.51332     -1.06336     11.93500         0.000507     -0.000658     -0.001087
     -4.57184      1.46462      9.88083         0.003686     -0.007953      0.000430
      0.77902     -3.49440      7.71737        -0.000839     -0.000915      0.000546
      0.87955      5.52503      6.60450         0.000988     -0.000570     -0.001768
      0.80611      1.12141      3.07430         0.003164      0.002417     -0.010456
      0.86993     -1.86701      9.84295         0.002882     -0.000505     -0.000035
      0.91886      1.47237      6.67419         0.002293      0.000500      0.009309
      1.55732     -4.91528      9.80998         0.002147     -0.000177      0.000600
      1.91879     -1.10402      7.56442         0.000604     -0.002334     -0.001971
      1.91869     -0.52561      4.84718        -0.008370      0.005579     -0.000365
     -2.11349      1.01509     12.22832         0.000843     -0.000768      0.000905
     -5.83035     -1.32056      7.22045         0.000263      0.000097      0.000340
     -1.67792      5.99602      7.16615         0.001827     -0.002648      0.003112
      3.41564      1.21569      3.52317         0.001860     -0.001555      0.002217
      3.74264      0.88763      6.56602         0.001700     -0.001883     -0.001156
      4.57443      3.38179      6.99615         0.000066     -0.000550     -0.000322
     -4.59816     -1.82723      8.15304        -0.000573      0.000743      0.001927
     -1.84773     -0.26785      8.21053         0.000269      0.000695      0.001645
     -1.84487     -0.32961     11.35894         0.001092      0.000116     -0.000447
     -0.64456      5.02755      6.36300         0.001361     -0.001072     -0.000077
     -0.59094      1.96741      6.47144         0.004910     -0.002763      0.002621
     -0.54654      1.97881      3.34205         0.004955     -0.001316     -0.002804
      0.73444     -1.94068      8.23347         0.001140     -0.001125      0.000286
      0.76829     -1.94522     11.44903         0.001414     -0.000854     -0.000367
      0.92888     -4.99151      8.31971         0.002253     -0.001006      0.001521
      2.13224      0.27641      3.35756         0.001075      0.002048     -0.002568
      4.97752      1.88051      6.45397         0.001641     -0.001008      0.000292
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29198595 eV

  ML energy  without entropy=     -320.29198595  ML energy(sigma->0) =     -320.29198595

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.59718468 E(eV): -.32029199E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1497  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65479   -14.54336   -11.84515     0.12177    -0.33154     0.15159
  in kB     -27.19117   -28.96061   -23.58759     0.24249    -0.66021     0.30187
  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.   -27.191     -28.960     -23.588       0.242      -0.660       0.302
  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)
 -----------------------------------------------------------------------------------
      2.15844      0.27539      6.57740         0.001693     -0.000166      0.001993
     -4.30009      2.24014      9.08025        -0.003573     -0.009455     -0.005362
      0.94656     -1.65216      4.82396        -0.021501      0.017268     -0.001592
     -0.03268     -1.25968      5.13551        -0.004477      0.007994     -0.002024
      0.90565     -2.07912      3.81406        -0.005181      0.003503     -0.000146
      1.31460     -2.40240      5.53338        -0.008694      0.003614      0.000620
     -1.08292      5.12656      4.80931        -0.001303      0.001524      0.000620
     -4.19156     -3.36706      7.80090        -0.000717      0.000501      0.001292
     -3.33279     -0.84804      7.90549         0.000155     -0.000147      0.001713
     -1.67877      0.09703      9.79456         0.000340      0.002329      0.000364
     -1.71512      1.33416      2.43416        -0.000075     -0.000112      0.001761
     -1.66139      1.08413      7.33439        -0.000007     -0.001244     -0.001623
     -1.01183      1.86970      4.89161         0.009690     -0.006793     -0.000102
     -0.79204      3.52405      6.94618         0.000268     -0.001199     -0.002365
     -0.74306     -1.38245      7.77796         0.000286     -0.000170      0.002551
     -0.51331     -1.06338     11.93498         0.000506     -0.000657     -0.001089
     -4.57178      1.46448      9.88083         0.003661     -0.007961      0.000425
      0.77901     -3.49441      7.71738        -0.000838     -0.000917      0.000548
      0.87957      5.52502      6.60447         0.000987     -0.000568     -0.001764
      0.80616      1.12145      3.07412         0.003165      0.002424     -0.010464
      0.86998     -1.86701      9.84295         0.002883     -0.000501     -0.000037
      0.91890      1.47238      6.67436         0.002294      0.000505      0.009316
      1.55736     -4.91528      9.80999         0.002148     -0.000182      0.000601
      1.91880     -1.10406      7.56439         0.000607     -0.002338     -0.001976
      1.91855     -0.52551      4.84717        -0.008386      0.005584     -0.000366
     -2.11348      1.01507     12.22834         0.000843     -0.000766      0.000903
     -5.83034     -1.32056      7.22046         0.000260      0.000100      0.000341
     -1.67788      5.99597      7.16620         0.001824     -0.002647      0.003113
      3.41568      1.21566      3.52321         0.001858     -0.001558      0.002219
      3.74267      0.88759      6.56600         0.001695     -0.001882     -0.001159
      4.57443      3.38178      6.99614         0.000064     -0.000549     -0.000327
     -4.59817     -1.82722      8.15306        -0.000574      0.000749      0.001924
     -1.84772     -0.26784      8.21055         0.000271      0.000693      0.001638
     -1.84486     -0.32960     11.35894         0.001089      0.000116     -0.000450
     -0.64455      5.02754      6.36300         0.001357     -0.001068     -0.000076
     -0.59089      1.96738      6.47146         0.004914     -0.002758      0.002624
     -0.54649      1.97880      3.34202         0.004954     -0.001310     -0.002806
      0.73446     -1.94069      8.23347         0.001144     -0.001128      0.000281
      0.76831     -1.94522     11.44902         0.001413     -0.000853     -0.000371
      0.92890     -4.99151      8.31972         0.002252     -0.001014      0.001527
      2.13225      0.27643      3.35754         0.001065      0.002051     -0.002570
      4.97754      1.88050      6.45397         0.001636     -0.001010      0.000293
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29203998 eV

  ML energy  without entropy=     -320.29203998  ML energy(sigma->0) =     -320.29203998

      MLFF:  cpu time      0.0111: real time      0.0118
     LOOP+:  cpu time      0.0111: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.59880947 E(eV): -.32029204E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1498  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65402   -14.54230   -11.84407     0.12074    -0.33133     0.15112
  in kB     -27.18965   -28.95850   -23.58544     0.24043    -0.65978     0.30092
  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.   -27.189     -28.958     -23.585       0.240      -0.660       0.301
  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)
 -----------------------------------------------------------------------------------
      2.15846      0.27538      6.57742         0.001684     -0.000166      0.001990
     -4.30017      2.23992      9.08012        -0.003590     -0.009415     -0.005317
      0.94606     -1.65175      4.82392        -0.021455      0.017231     -0.001595
     -0.03310     -1.25892      5.13532        -0.004468      0.007973     -0.002022
      0.90516     -2.07879      3.81404        -0.005170      0.003497     -0.000147
      1.31377     -2.40206      5.53344        -0.008671      0.003607      0.000615
     -1.08295      5.12659      4.80932        -0.001299      0.001528      0.000620
     -4.19157     -3.36705      7.80092        -0.000722      0.000503      0.001289
     -3.33279     -0.84805      7.90552         0.000156     -0.000148      0.001707
     -1.67877      0.09707      9.79456         0.000338      0.002325      0.000361
     -1.71512      1.33416      2.43419        -0.000080     -0.000111      0.001767
     -1.66139      1.08411      7.33436        -0.000006     -0.001243     -0.001624
     -1.01166      1.86958      4.89161         0.009698     -0.006787     -0.000102
     -0.79203      3.52403      6.94614         0.000264     -0.001196     -0.002363
     -0.74305     -1.38245      7.77801         0.000290     -0.000168      0.002545
     -0.51330     -1.06339     11.93496         0.000505     -0.000657     -0.001091
     -4.57171      1.46434      9.88084         0.003637     -0.007969      0.000420
      0.77899     -3.49443      7.71739        -0.000838     -0.000921      0.000551
      0.87959      5.52501      6.60444         0.000986     -0.000566     -0.001759
      0.80622      1.12149      3.07393         0.003166      0.002432     -0.010473
      0.87003     -1.86702      9.84295         0.002885     -0.000498     -0.000039
      0.91894      1.47239      6.67452         0.002294      0.000510      0.009323
      1.55740     -4.91528      9.81000         0.002149     -0.000187      0.000603
      1.91881     -1.10410      7.56436         0.000610     -0.002343     -0.001981
      1.91841     -0.52541      4.84717        -0.008402      0.005589     -0.000367
     -2.11346      1.01506     12.22836         0.000844     -0.000765      0.000901
     -5.83034     -1.32056      7.22046         0.000257      0.000102      0.000342
     -1.67785      5.99593      7.16626         0.001822     -0.002646      0.003114
      3.41571      1.21563      3.52325         0.001857     -0.001561      0.002222
      3.74270      0.88756      6.56598         0.001690     -0.001881     -0.001161
      4.57443      3.38177      6.99614         0.000062     -0.000549     -0.000331
     -4.59818     -1.82721      8.15308        -0.000574      0.000755      0.001922
     -1.84772     -0.26783      8.21056         0.000274      0.000691      0.001630
     -1.84485     -0.32960     11.35894         0.001087      0.000116     -0.000453
     -0.64454      5.02753      6.36300         0.001354     -0.001065     -0.000074
     -0.59084      1.96735      6.47149         0.004918     -0.002752      0.002628
     -0.54644      1.97878      3.34200         0.004952     -0.001305     -0.002807
      0.73447     -1.94070      8.23348         0.001148     -0.001131      0.000277
      0.76832     -1.94523     11.44902         0.001413     -0.000851     -0.000375
      0.92892     -4.99152      8.31974         0.002251     -0.001023      0.001533
      2.13226      0.27645      3.35751         0.001055      0.002054     -0.002571
      4.97756      1.88049      6.45398         0.001632     -0.001012      0.000294
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29209394 eV

  ML energy  without entropy=     -320.29209394  ML energy(sigma->0) =     -320.29209394

      MLFF:  cpu time      0.0099: real time      0.0165
     LOOP+:  cpu time      0.0099: real time      0.0165

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.60043398 E(eV): -.32029209E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1499  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65326   -14.54127   -11.84302     0.11971    -0.33109     0.15064
  in kB     -27.18813   -28.95645   -23.58334     0.23838    -0.65930     0.29997
  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.   -27.188     -28.956     -23.583       0.238      -0.659       0.300
  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)
 -----------------------------------------------------------------------------------
      2.15848      0.27538      6.57744         0.001675     -0.000166      0.001988
     -4.30025      2.23969      9.07999        -0.003607     -0.009375     -0.005272
      0.94555     -1.65135      4.82388        -0.021409      0.017193     -0.001598
     -0.03352     -1.25817      5.13513        -0.004456      0.007944     -0.002013
      0.90467     -2.07846      3.81403        -0.005159      0.003492     -0.000149
      1.31295     -2.40171      5.53350        -0.008649      0.003600      0.000610
     -1.08297      5.12661      4.80933        -0.001296      0.001532      0.000620
     -4.19158     -3.36705      7.80094        -0.000726      0.000506      0.001287
     -3.33279     -0.84805      7.90555         0.000158     -0.000149      0.001700
     -1.67876      0.09711      9.79457         0.000335      0.002322      0.000358
     -1.71512      1.33415      2.43422        -0.000085     -0.000111      0.001773
     -1.66139      1.08409      7.33433        -0.000006     -0.001241     -0.001625
     -1.01150      1.86946      4.89161         0.009707     -0.006781     -0.000101
     -0.79203      3.52401      6.94610         0.000260     -0.001194     -0.002361
     -0.74305     -1.38245      7.77805         0.000294     -0.000166      0.002539
     -0.51329     -1.06340     11.93494         0.000504     -0.000656     -0.001094
     -4.57165      1.46420      9.88085         0.003612     -0.007976      0.000414
      0.77898     -3.49444      7.71740        -0.000837     -0.000924      0.000554
      0.87960      5.52500      6.60441         0.000984     -0.000564     -0.001754
      0.80628      1.12153      3.07375         0.003166      0.002440     -0.010482
      0.87008     -1.86703      9.84295         0.002886     -0.000494     -0.000042
      0.91898      1.47240      6.67468         0.002295      0.000515      0.009331
      1.55744     -4.91528      9.81001         0.002151     -0.000191      0.000604
      1.91882     -1.10414      7.56432         0.000614     -0.002347     -0.001986
      1.91826     -0.52532      4.84716        -0.008417      0.005594     -0.000368
     -2.11345      1.01505     12.22837         0.000844     -0.000763      0.000898
     -5.83033     -1.32055      7.22047         0.000254      0.000105      0.000344
     -1.67782      5.99588      7.16631         0.001819     -0.002645      0.003115
      3.41574      1.21561      3.52328         0.001855     -0.001565      0.002224
      3.74274      0.88753      6.56596         0.001685     -0.001879     -0.001164
      4.57443      3.38176      6.99613         0.000060     -0.000548     -0.000335
     -4.59818     -1.82721      8.15309        -0.000575      0.000761      0.001920
     -1.84772     -0.26783      8.21058         0.000276      0.000689      0.001622
     -1.84484     -0.32960     11.35893         0.001084      0.000116     -0.000456
     -0.64452      5.02752      6.36300         0.001351     -0.001061     -0.000072
     -0.59079      1.96733      6.47151         0.004921     -0.002747      0.002631
     -0.54639      1.97877      3.34197         0.004951     -0.001299     -0.002809
      0.73448     -1.94071      8.23348         0.001152     -0.001134      0.000272
      0.76834     -1.94524     11.44902         0.001412     -0.000849     -0.000379
      0.92894     -4.99153      8.31975         0.002248     -0.001024      0.001533
      2.13227      0.27647      3.35748         0.001045      0.002057     -0.002572
      4.97757      1.88048      6.45398         0.001628     -0.001014      0.000295
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29214781 eV

  ML energy  without entropy=     -320.29214781  ML energy(sigma->0) =     -320.29214781

      MLFF:  cpu time      0.0101: real time      0.0158
     LOOP+:  cpu time      0.0101: real time      0.0158

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.60205822 E(eV): -.32029215E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1500  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65250   -14.54022   -11.84195     0.11866    -0.33087     0.15016
  in kB     -27.18661   -28.95435   -23.58121     0.23630    -0.65887     0.29902
  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.   -27.186     -28.954     -23.581       0.236      -0.659       0.299
  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)
 -----------------------------------------------------------------------------------
      2.15850      0.27538      6.57746         0.001666     -0.000167      0.001986
     -4.30034      2.23947      9.07986        -0.003624     -0.009335     -0.005228
      0.94504     -1.65094      4.82385        -0.021361      0.017155     -0.001600
     -0.03395     -1.25741      5.13494        -0.004448      0.007922     -0.002010
      0.90418     -2.07813      3.81402        -0.005148      0.003486     -0.000151
      1.31213     -2.40137      5.53356        -0.008626      0.003593      0.000604
     -1.08299      5.12664      4.80934        -0.001293      0.001536      0.000620
     -4.19160     -3.36704      7.80096        -0.000731      0.000509      0.001284
     -3.33278     -0.84805      7.90558         0.000160     -0.000150      0.001693
     -1.67875      0.09715      9.79458         0.000332      0.002319      0.000355
     -1.71512      1.33415      2.43425        -0.000090     -0.000111      0.001778
     -1.66139      1.08406      7.33430        -0.000006     -0.001239     -0.001626
     -1.01133      1.86934      4.89160         0.009715     -0.006775     -0.000100
     -0.79202      3.52399      6.94606         0.000256     -0.001191     -0.002359
     -0.74304     -1.38246      7.77810         0.000297     -0.000165      0.002533
     -0.51328     -1.06341     11.93492         0.000503     -0.000656     -0.001096
     -4.57158      1.46406      9.88086         0.003587     -0.007984      0.000409
      0.77896     -3.49446      7.71741        -0.000837     -0.000928      0.000556
      0.87962      5.52499      6.60438         0.000982     -0.000562     -0.001750
      0.80633      1.12158      3.07357         0.003166      0.002447     -0.010490
      0.87013     -1.86704      9.84295         0.002887     -0.000490     -0.000044
      0.91902      1.47241      6.67484         0.002296      0.000520      0.009338
      1.55747     -4.91529      9.81002         0.002152     -0.000196      0.000606
      1.91883     -1.10418      7.56429         0.000616     -0.002351     -0.001991
      1.91811     -0.52522      4.84715        -0.008432      0.005599     -0.000369
     -2.11343      1.01503     12.22839         0.000844     -0.000762      0.000896
     -5.83033     -1.32055      7.22047         0.000251      0.000107      0.000345
     -1.67779      5.99583      7.16636         0.001816     -0.002644      0.003116
      3.41577      1.21558      3.52332         0.001853     -0.001568      0.002227
      3.74277      0.88750      6.56594         0.001680     -0.001878     -0.001167
      4.57443      3.38175      6.99613         0.000058     -0.000547     -0.000339
     -4.59819     -1.82720      8.15311        -0.000576      0.000767      0.001917
     -1.84772     -0.26782      8.21060         0.000279      0.000688      0.001614
     -1.84483     -0.32960     11.35893         0.001081      0.000116     -0.000459
     -0.64451      5.02751      6.36299         0.001347     -0.001057     -0.000070
     -0.59074      1.96730      6.47154         0.004925     -0.002741      0.002634
     -0.54634      1.97876      3.34194         0.004950     -0.001294     -0.002811
      0.73449     -1.94072      8.23348         0.001156     -0.001137      0.000267
      0.76835     -1.94525     11.44901         0.001411     -0.000847     -0.000383
      0.92897     -4.99154      8.31977         0.002247     -0.001033      0.001539
      2.13228      0.27649      3.35746         0.001035      0.002060     -0.002572
      4.97759      1.88047      6.45398         0.001623     -0.001016      0.000297
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29220160 eV

  ML energy  without entropy=     -320.29220160  ML energy(sigma->0) =     -320.29220160

      MLFF:  cpu time      0.0124: real time      0.0279
     LOOP+:  cpu time      0.0124: real time      0.0279

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.60368215 E(eV): -.32029220E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1501  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65174   -14.53916   -11.84088     0.11762    -0.33066     0.14969
  in kB     -27.18510   -28.95225   -23.57908     0.23422    -0.65845     0.29808
  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.   -27.185     -28.952     -23.579       0.234      -0.658       0.298
  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)
 -----------------------------------------------------------------------------------
      2.15852      0.27538      6.57748         0.001657     -0.000167      0.001983
     -4.30042      2.23924      9.07973        -0.003641     -0.009295     -0.005183
      0.94454     -1.65053      4.82381        -0.021313      0.017116     -0.001602
     -0.03437     -1.25665      5.13475        -0.004440      0.007901     -0.002007
      0.90369     -2.07780      3.81400        -0.005137      0.003480     -0.000153
      1.31131     -2.40103      5.53362        -0.008604      0.003587      0.000599
     -1.08302      5.12667      4.80935        -0.001289      0.001539      0.000620
     -4.19161     -3.36703      7.80099        -0.000736      0.000511      0.001281
     -3.33278     -0.84805      7.90561         0.000161     -0.000150      0.001686
     -1.67875      0.09719      9.79458         0.000329      0.002315      0.000352
     -1.71512      1.33415      2.43428        -0.000095     -0.000110      0.001784
     -1.66139      1.08404      7.33427        -0.000006     -0.001237     -0.001627
     -1.01116      1.86922      4.89160         0.009723     -0.006769     -0.000099
     -0.79202      3.52396      6.94601         0.000253     -0.001189     -0.002357
     -0.74304     -1.38246      7.77814         0.000301     -0.000163      0.002526
     -0.51327     -1.06342     11.93490         0.000502     -0.000656     -0.001099
     -4.57151      1.46392      9.88087         0.003562     -0.007990      0.000404
      0.77895     -3.49448      7.71741        -0.000837     -0.000931      0.000559
      0.87964      5.52498      6.60435         0.000980     -0.000561     -0.001745
      0.80639      1.12162      3.07338         0.003167      0.002455     -0.010498
      0.87018     -1.86705      9.84295         0.002889     -0.000486     -0.000047
      0.91906      1.47241      6.67501         0.002297      0.000525      0.009346
      1.55751     -4.91529      9.81003         0.002153     -0.000201      0.000608
      1.91884     -1.10422      7.56425         0.000619     -0.002356     -0.001997
      1.91797     -0.52512      4.84715        -0.008447      0.005604     -0.000371
     -2.11342      1.01502     12.22840         0.000844     -0.000760      0.000894
     -5.83032     -1.32055      7.22048         0.000248      0.000109      0.000347
     -1.67776      5.99579      7.16642         0.001813     -0.002643      0.003117
      3.41581      1.21555      3.52336         0.001852     -0.001571      0.002229
      3.74280      0.88746      6.56592         0.001675     -0.001877     -0.001170
      4.57444      3.38174      6.99612         0.000056     -0.000547     -0.000344
     -4.59819     -1.82719      8.15313        -0.000577      0.000772      0.001915
     -1.84771     -0.26781      8.21061         0.000281      0.000686      0.001607
     -1.84482     -0.32960     11.35892         0.001079      0.000116     -0.000462
     -0.64450      5.02750      6.36299         0.001344     -0.001054     -0.000068
     -0.59069      1.96727      6.47157         0.004928     -0.002736      0.002638
     -0.54629      1.97874      3.34191         0.004948     -0.001288     -0.002813
      0.73450     -1.94073      8.23349         0.001159     -0.001140      0.000263
      0.76836     -1.94526     11.44901         0.001410     -0.000845     -0.000387
      0.92899     -4.99155      8.31978         0.002246     -0.001041      0.001545
      2.13229      0.27651      3.35743         0.001025      0.002063     -0.002573
      4.97760      1.88046      6.45399         0.001618     -0.001018      0.000298
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29225530 eV

  ML energy  without entropy=     -320.29225530  ML energy(sigma->0) =     -320.29225530

      MLFF:  cpu time      0.0100: real time      0.0164
     LOOP+:  cpu time      0.0100: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.60530582 E(eV): -.32029226E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1502  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65099   -14.53811   -11.83982     0.11657    -0.33044     0.14922
  in kB     -27.18360   -28.95015   -23.57697     0.23212    -0.65802     0.29714
  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.   -27.183     -28.950     -23.577       0.232      -0.658       0.297
  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)
 -----------------------------------------------------------------------------------
      2.15853      0.27538      6.57750         0.001648     -0.000168      0.001981
     -4.30050      2.23902      9.07960        -0.003658     -0.009254     -0.005138
      0.94403     -1.65013      4.82377        -0.021266      0.017078     -0.001604
     -0.03479     -1.25590      5.13455        -0.004431      0.007878     -0.002004
      0.90320     -2.07747      3.81399        -0.005125      0.003475     -0.000155
      1.31049     -2.40069      5.53368        -0.008581      0.003580      0.000593
     -1.08304      5.12669      4.80936        -0.001286      0.001543      0.000621
     -4.19162     -3.36702      7.80101        -0.000740      0.000514      0.001279
     -3.33278     -0.84806      7.90564         0.000163     -0.000151      0.001679
     -1.67874      0.09723      9.79459         0.000327      0.002312      0.000349
     -1.71512      1.33415      2.43431        -0.000100     -0.000110      0.001790
     -1.66139      1.08402      7.33425        -0.000006     -0.001235     -0.001629
     -1.01099      1.86910      4.89160         0.009732     -0.006763     -0.000098
     -0.79202      3.52394      6.94597         0.000249     -0.001186     -0.002355
     -0.74303     -1.38246      7.77819         0.000305     -0.000162      0.002520
     -0.51327     -1.06343     11.93488         0.000501     -0.000655     -0.001101
     -4.57145      1.46378      9.88087         0.003537     -0.007997      0.000398
      0.77893     -3.49449      7.71742        -0.000836     -0.000935      0.000562
      0.87966      5.52497      6.60431         0.000978     -0.000559     -0.001741
      0.80644      1.12166      3.07320         0.003167      0.002462     -0.010507
      0.87023     -1.86706      9.84294         0.002890     -0.000483     -0.000049
      0.91910      1.47242      6.67517         0.002298      0.000530      0.009353
      1.55755     -4.91529      9.81004         0.002154     -0.000206      0.000610
      1.91885     -1.10427      7.56422         0.000622     -0.002360     -0.002002
      1.91782     -0.52502      4.84714        -0.008461      0.005609     -0.000372
     -2.11340      1.01500     12.22842         0.000844     -0.000759      0.000891
     -5.83032     -1.32055      7.22049         0.000245      0.000112      0.000348
     -1.67772      5.99574      7.16647         0.001810     -0.002642      0.003118
      3.41584      1.21552      3.52340         0.001850     -0.001574      0.002232
      3.74283      0.88743      6.56590         0.001671     -0.001875     -0.001173
      4.57444      3.38173      6.99612         0.000054     -0.000546     -0.000348
     -4.59820     -1.82718      8.15315        -0.000577      0.000778      0.001912
     -1.84771     -0.26781      8.21063         0.000284      0.000684      0.001599
     -1.84481     -0.32960     11.35892         0.001076      0.000117     -0.000466
     -0.64448      5.02749      6.36299         0.001341     -0.001050     -0.000066
     -0.59064      1.96724      6.47159         0.004931     -0.002730      0.002641
     -0.54624      1.97873      3.34189         0.004947     -0.001283     -0.002814
      0.73451     -1.94075      8.23349         0.001163     -0.001143      0.000258
      0.76838     -1.94527     11.44901         0.001409     -0.000843     -0.000391
      0.92901     -4.99156      8.31980         0.002245     -0.001049      0.001550
      2.13230      0.27653      3.35741         0.001015      0.002066     -0.002574
      4.97762      1.88045      6.45399         0.001614     -0.001020      0.000300
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29230893 eV

  ML energy  without entropy=     -320.29230893  ML energy(sigma->0) =     -320.29230893

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.60692921 E(eV): -.32029231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1503  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.65023   -14.53706   -11.83876     0.11551    -0.33023     0.14875
  in kB     -27.18210   -28.94805   -23.57487     0.23002    -0.65760     0.29620
  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.   -27.182     -28.948     -23.575       0.230      -0.658       0.296
  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)
 -----------------------------------------------------------------------------------
      2.15855      0.27538      6.57752         0.001639     -0.000168      0.001978
     -4.30058      2.23880      9.07947        -0.003674     -0.009213     -0.005092
      0.94352     -1.64972      4.82374        -0.021219      0.017042     -0.001607
     -0.03521     -1.25514      5.13436        -0.004422      0.007855     -0.002000
      0.90272     -2.07714      3.81398        -0.005114      0.003469     -0.000157
      1.30967     -2.40035      5.53373        -0.008558      0.003574      0.000588
     -1.08306      5.12672      4.80937        -0.001283      0.001547      0.000621
     -4.19163     -3.36701      7.80103        -0.000745      0.000517      0.001276
     -3.33277     -0.84806      7.90567         0.000165     -0.000151      0.001672
     -1.67874      0.09728      9.79460         0.000324      0.002308      0.000346
     -1.71512      1.33415      2.43434        -0.000105     -0.000109      0.001796
     -1.66139      1.08400      7.33422        -0.000006     -0.001233     -0.001630
     -1.01082      1.86898      4.89160         0.009740     -0.006757     -0.000097
     -0.79201      3.52392      6.94593         0.000245     -0.001183     -0.002353
     -0.74303     -1.38247      7.77823         0.000308     -0.000160      0.002514
     -0.51326     -1.06345     11.93487         0.000500     -0.000655     -0.001103
     -4.57138      1.46364      9.88088         0.003512     -0.008003      0.000393
      0.77892     -3.49451      7.71743        -0.000836     -0.000938      0.000565
      0.87967      5.52496      6.60428         0.000976     -0.000558     -0.001736
      0.80650      1.12170      3.07302         0.003168      0.002470     -0.010515
      0.87028     -1.86707      9.84294         0.002891     -0.000479     -0.000052
      0.91915      1.47243      6.67533         0.002299      0.000534      0.009360
      1.55759     -4.91530      9.81005         0.002155     -0.000211      0.000612
      1.91886     -1.10431      7.56418         0.000624     -0.002365     -0.002007
      1.91767     -0.52492      4.84714        -0.008475      0.005613     -0.000373
     -2.11339      1.01499     12.22844         0.000844     -0.000759      0.000890
     -5.83031     -1.32055      7.22049         0.000242      0.000114      0.000350
     -1.67769      5.99569      7.16653         0.001808     -0.002641      0.003119
      3.41587      1.21550      3.52344         0.001848     -0.001578      0.002235
      3.74286      0.88740      6.56588         0.001666     -0.001874     -0.001175
      4.57444      3.38172      6.99611         0.000052     -0.000545     -0.000352
     -4.59820     -1.82718      8.15317        -0.000578      0.000784      0.001910
     -1.84771     -0.26780      8.21065         0.000286      0.000683      0.001591
     -1.84480     -0.32960     11.35891         0.001074      0.000117     -0.000469
     -0.64447      5.02748      6.36299         0.001338     -0.001046     -0.000064
     -0.59059      1.96722      6.47162         0.004934     -0.002724      0.002645
     -0.54619      1.97872      3.34186         0.004946     -0.001277     -0.002816
      0.73452     -1.94076      8.23349         0.001167     -0.001147      0.000253
      0.76839     -1.94528     11.44900         0.001408     -0.000841     -0.000395
      0.92903     -4.99157      8.31982         0.002243     -0.001057      0.001555
      2.13231      0.27655      3.35738         0.001005      0.002068     -0.002574
      4.97764      1.88044      6.45399         0.001609     -0.001023      0.000301
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29236247 eV

  ML energy  without entropy=     -320.29236247  ML energy(sigma->0) =     -320.29236247

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.60855233 E(eV): -.32029236E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1504  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64949   -14.53600   -11.83771     0.11445    -0.33003     0.14828
  in kB     -27.18061   -28.94595   -23.57277     0.22791    -0.65719     0.29527
  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.   -27.180     -28.946     -23.573       0.228      -0.657       0.295
  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)
 -----------------------------------------------------------------------------------
      2.15857      0.27537      6.57755         0.001630     -0.000168      0.001976
     -4.30067      2.23857      9.07935        -0.003691     -0.009171     -0.005047
      0.94302     -1.64931      4.82370        -0.021174      0.017008     -0.001611
     -0.03564     -1.25439      5.13417        -0.004411      0.007831     -0.001996
      0.90223     -2.07681      3.81396        -0.005102      0.003463     -0.000159
      1.30885     -2.40001      5.53379        -0.008535      0.003567      0.000583
     -1.08308      5.12675      4.80938        -0.001279      0.001550      0.000621
     -4.19165     -3.36700      7.80106        -0.000750      0.000519      0.001273
     -3.33277     -0.84806      7.90571         0.000166     -0.000152      0.001665
     -1.67873      0.09732      9.79460         0.000321      0.002305      0.000343
     -1.71512      1.33414      2.43437        -0.000110     -0.000109      0.001802
     -1.66139      1.08398      7.33419        -0.000006     -0.001232     -0.001631
     -1.01064      1.86886      4.89160         0.009748     -0.006751     -0.000096
     -0.79201      3.52390      6.94589         0.000242     -0.001181     -0.002351
     -0.74302     -1.38247      7.77828         0.000312     -0.000159      0.002507
     -0.51325     -1.06346     11.93485         0.000499     -0.000654     -0.001106
     -4.57132      1.46350      9.88089         0.003487     -0.008009      0.000388
      0.77890     -3.49452      7.71744        -0.000835     -0.000942      0.000568
      0.87969      5.52495      6.60425         0.000973     -0.000556     -0.001731
      0.80655      1.12175      3.07283         0.003168      0.002477     -0.010523
      0.87034     -1.86708      9.84294         0.002892     -0.000475     -0.000055
      0.91919      1.47244      6.67550         0.002300      0.000539      0.009368
      1.55763     -4.91530      9.81006         0.002157     -0.000216      0.000613
      1.91887     -1.10435      7.56415         0.000626     -0.002369     -0.002013
      1.91752     -0.52483      4.84713        -0.008489      0.005618     -0.000374
     -2.11337      1.01498     12.22845         0.000844     -0.000760      0.000889
     -5.83031     -1.32055      7.22050         0.000238      0.000117      0.000351
     -1.67766      5.99565      7.16658         0.001805     -0.002639      0.003120
      3.41591      1.21547      3.52348         0.001847     -0.001581      0.002237
      3.74289      0.88736      6.56586         0.001661     -0.001873     -0.001178
      4.57444      3.38171      6.99610         0.000051     -0.000545     -0.000357
     -4.59821     -1.82717      8.15319        -0.000579      0.000790      0.001907
     -1.84770     -0.26779      8.21066         0.000289      0.000681      0.001583
     -1.84479     -0.32960     11.35891         0.001071      0.000117     -0.000472
     -0.64445      5.02747      6.36299         0.001336     -0.001043     -0.000062
     -0.59054      1.96719      6.47164         0.004937     -0.002719      0.002648
     -0.54614      1.97870      3.34183         0.004944     -0.001272     -0.002818
      0.73453     -1.94077      8.23349         0.001171     -0.001150      0.000248
      0.76841     -1.94528     11.44900         0.001407     -0.000839     -0.000399
      0.92906     -4.99158      8.31983         0.002242     -0.001064      0.001559
      2.13232      0.27657      3.35736         0.000995      0.002071     -0.002575
      4.97765      1.88043      6.45400         0.001604     -0.001025      0.000303
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29241593 eV

  ML energy  without entropy=     -320.29241593  ML energy(sigma->0) =     -320.29241593

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.61017517 E(eV): -.32029242E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1505  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64874   -14.53494   -11.83666     0.11339    -0.32982     0.14781
  in kB     -27.17913   -28.94384   -23.57069     0.22580    -0.65679     0.29434
  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.   -27.179     -28.944     -23.571       0.226      -0.657       0.294
  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)
 -----------------------------------------------------------------------------------
      2.15859      0.27537      6.57757         0.001621     -0.000169      0.001973
     -4.30075      2.23835      9.07922        -0.003707     -0.009130     -0.005002
      0.94251     -1.64890      4.82366        -0.021128      0.016973     -0.001616
     -0.03606     -1.25364      5.13398        -0.004401      0.007806     -0.001992
      0.90174     -2.07648      3.81395        -0.005090      0.003457     -0.000160
      1.30803     -2.39967      5.53385        -0.008513      0.003560      0.000578
     -1.08311      5.12677      4.80939        -0.001276      0.001554      0.000621
     -4.19166     -3.36699      7.80108        -0.000755      0.000522      0.001270
     -3.33277     -0.84806      7.90574         0.000168     -0.000153      0.001659
     -1.67872      0.09736      9.79461         0.000318      0.002301      0.000340
     -1.71513      1.33414      2.43440        -0.000115     -0.000108      0.001808
     -1.66139      1.08395      7.33416        -0.000006     -0.001230     -0.001632
     -1.01047      1.86874      4.89159         0.009756     -0.006745     -0.000095
     -0.79200      3.52388      6.94585         0.000238     -0.001178     -0.002348
     -0.74302     -1.38247      7.77832         0.000316     -0.000157      0.002501
     -0.51324     -1.06347     11.93483         0.000497     -0.000653     -0.001108
     -4.57125      1.46336      9.88090         0.003462     -0.008015      0.000383
      0.77889     -3.49454      7.71745        -0.000835     -0.000946      0.000572
      0.87971      5.52494      6.60422         0.000971     -0.000555     -0.001727
      0.80661      1.12179      3.07264         0.003168      0.002485     -0.010530
      0.87039     -1.86709      9.84294         0.002893     -0.000471     -0.000057
      0.91923      1.47245      6.67566         0.002301      0.000543      0.009375
      1.55766     -4.91530      9.81007         0.002158     -0.000221      0.000615
      1.91888     -1.10439      7.56411         0.000628     -0.002373     -0.002018
      1.91737     -0.52473      4.84712        -0.008502      0.005623     -0.000376
     -2.11336      1.01496     12.22847         0.000845     -0.000762      0.000888
     -5.83030     -1.32054      7.22050         0.000235      0.000119      0.000352
     -1.67763      5.99560      7.16664         0.001802     -0.002638      0.003121
      3.41594      1.21544      3.52352         0.001845     -0.001584      0.002240
      3.74292      0.88733      6.56584         0.001656     -0.001871     -0.001181
      4.57444      3.38171      6.99610         0.000049     -0.000544     -0.000361
     -4.59822     -1.82716      8.15321        -0.000580      0.000796      0.001904
     -1.84770     -0.26778      8.21068         0.000291      0.000679      0.001575
     -1.84477     -0.32959     11.35890         0.001069      0.000118     -0.000475
     -0.64444      5.02746      6.36299         0.001333     -0.001039     -0.000061
     -0.59050      1.96716      6.47167         0.004940     -0.002713      0.002652
     -0.54609      1.97869      3.34180         0.004943     -0.001266     -0.002820
      0.73455     -1.94078      8.23350         0.001174     -0.001154      0.000243
      0.76842     -1.94529     11.44899         0.001406     -0.000837     -0.000403
      0.92908     -4.99160      8.31985         0.002240     -0.001071      0.001564
      2.13233      0.27659      3.35733         0.000985      0.002074     -0.002576
      4.97767      1.88042      6.45400         0.001599     -0.001027      0.000305
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29246931 eV

  ML energy  without entropy=     -320.29246931  ML energy(sigma->0) =     -320.29246931

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.61179772 E(eV): -.32029247E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1506  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64799   -14.53386   -11.83562     0.11233    -0.32963     0.14734
  in kB     -27.17764   -28.94169   -23.56861     0.22369    -0.65639     0.29340
  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.   -27.177     -28.942     -23.569       0.224      -0.656       0.293
  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)
 -----------------------------------------------------------------------------------
      2.15860      0.27537      6.57759         0.001611     -0.000169      0.001971
     -4.30084      2.23813      9.07910        -0.003723     -0.009088     -0.004956
      0.94200     -1.64850      4.82362        -0.021081      0.016939     -0.001621
     -0.03648     -1.25288      5.13379        -0.004391      0.007781     -0.001987
      0.90125     -2.07615      3.81394        -0.005080      0.003448     -0.000162
      1.30721     -2.39933      5.53391        -0.008490      0.003554      0.000573
     -1.08313      5.12680      4.80940        -0.001273      0.001558      0.000621
     -4.19167     -3.36698      7.80110        -0.000759      0.000525      0.001268
     -3.33277     -0.84807      7.90577         0.000170     -0.000153      0.001652
     -1.67872      0.09740      9.79462         0.000315      0.002298      0.000336
     -1.71513      1.33414      2.43444        -0.000120     -0.000108      0.001814
     -1.66139      1.08393      7.33413        -0.000006     -0.001228     -0.001633
     -1.01030      1.86862      4.89159         0.009764     -0.006738     -0.000094
     -0.79200      3.52386      6.94580         0.000234     -0.001176     -0.002346
     -0.74301     -1.38248      7.77837         0.000320     -0.000156      0.002494
     -0.51323     -1.06348     11.93481         0.000496     -0.000653     -0.001110
     -4.57119      1.46322      9.88090         0.003437     -0.008021      0.000378
      0.77887     -3.49456      7.71746        -0.000834     -0.000950      0.000575
      0.87973      5.52493      6.60419         0.000968     -0.000554     -0.001722
      0.80667      1.12183      3.07246         0.003169      0.002492     -0.010538
      0.87044     -1.86710      9.84294         0.002895     -0.000467     -0.000060
      0.91927      1.47246      6.67583         0.002302      0.000548      0.009382
      1.55770     -4.91531      9.81009         0.002159     -0.000226      0.000617
      1.91889     -1.10443      7.56408         0.000630     -0.002378     -0.002024
      1.91723     -0.52463      4.84712        -0.008515      0.005627     -0.000377
     -2.11334      1.01495     12.22848         0.000845     -0.000764      0.000889
     -5.83030     -1.32054      7.22051         0.000232      0.000121      0.000354
     -1.67759      5.99555      7.16669         0.001799     -0.002637      0.003122
      3.41597      1.21541      3.52356         0.001843     -0.001588      0.002243
      3.74294      0.88730      6.56582         0.001650     -0.001870     -0.001184
      4.57444      3.38170      6.99609         0.000047     -0.000543     -0.000366
     -4.59822     -1.82715      8.15323        -0.000581      0.000802      0.001902
     -1.84770     -0.26778      8.21069         0.000294      0.000677      0.001567
     -1.84476     -0.32959     11.35890         0.001067      0.000118     -0.000479
     -0.64443      5.02744      6.36299         0.001330     -0.001035     -0.000059
     -0.59045      1.96713      6.47170         0.004943     -0.002707      0.002655
     -0.54604      1.97868      3.34177         0.004941     -0.001261     -0.002821
      0.73456     -1.94079      8.23350         0.001180     -0.001155      0.000238
      0.76843     -1.94530     11.44899         0.001405     -0.000835     -0.000408
      0.92910     -4.99161      8.31986         0.002238     -0.001077      0.001567
      2.13235      0.27661      3.35730         0.000974      0.002076     -0.002577
      4.97769      1.88041      6.45400         0.001594     -0.001029      0.000307
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29252260 eV

  ML energy  without entropy=     -320.29252260  ML energy(sigma->0) =     -320.29252260

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.61341999 E(eV): -.32029252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1507  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64725   -14.53280   -11.83458     0.11126    -0.32943     0.14687
  in kB     -27.17617   -28.93957   -23.56654     0.22156    -0.65600     0.29248
  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.   -27.176     -28.939     -23.567       0.221      -0.656       0.292
  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)
 -----------------------------------------------------------------------------------
      2.15862      0.27537      6.57761         0.001602     -0.000169      0.001968
     -4.30092      2.23791      9.07897        -0.003739     -0.009046     -0.004911
      0.94150     -1.64809      4.82358        -0.021034      0.016903     -0.001625
     -0.03690     -1.25213      5.13360        -0.004382      0.007756     -0.001982
      0.90076     -2.07582      3.81392        -0.005068      0.003443     -0.000163
      1.30639     -2.39899      5.53397        -0.008467      0.003549      0.000567
     -1.08315      5.12683      4.80941        -0.001269      0.001561      0.000621
     -4.19168     -3.36698      7.80112        -0.000764      0.000527      0.001265
     -3.33276     -0.84807      7.90580         0.000171     -0.000153      0.001645
     -1.67871      0.09744      9.79462         0.000313      0.002294      0.000333
     -1.71513      1.33414      2.43447        -0.000125     -0.000107      0.001820
     -1.66139      1.08391      7.33410        -0.000006     -0.001226     -0.001634
     -1.01013      1.86850      4.89159         0.009772     -0.006732     -0.000093
     -0.79199      3.52384      6.94576         0.000231     -0.001173     -0.002344
     -0.74301     -1.38248      7.77841         0.000323     -0.000154      0.002488
     -0.51322     -1.06349     11.93479         0.000495     -0.000652     -0.001113
     -4.57113      1.46308      9.88091         0.003412     -0.008026      0.000373
      0.77886     -3.49457      7.71747        -0.000834     -0.000953      0.000578
      0.87974      5.52492      6.60416         0.000966     -0.000553     -0.001718
      0.80672      1.12188      3.07227         0.003169      0.002499     -0.010546
      0.87049     -1.86710      9.84294         0.002896     -0.000463     -0.000063
      0.91931      1.47247      6.67600         0.002303      0.000552      0.009389
      1.55774     -4.91531      9.81010         0.002161     -0.000231      0.000619
      1.91890     -1.10447      7.56404         0.000632     -0.002382     -0.002029
      1.91708     -0.52453      4.84711        -0.008528      0.005632     -0.000379
     -2.11333      1.01494     12.22850         0.000846     -0.000767      0.000890
     -5.83029     -1.32054      7.22052         0.000229      0.000124      0.000355
     -1.67756      5.99550      7.16675         0.001797     -0.002636      0.003123
      3.41600      1.21539      3.52360         0.001842     -0.001591      0.002245
      3.74297      0.88726      6.56580         0.001645     -0.001869     -0.001186
      4.57444      3.38169      6.99609         0.000045     -0.000542     -0.000370
     -4.59823     -1.82715      8.15325        -0.000582      0.000808      0.001899
     -1.84770     -0.26777      8.21071         0.000296      0.000675      0.001559
     -1.84475     -0.32959     11.35889         0.001064      0.000117     -0.000483
     -0.64441      5.02743      6.36299         0.001327     -0.001032     -0.000057
     -0.59040      1.96710      6.47172         0.004946     -0.002701      0.002658
     -0.54599      1.97866      3.34174         0.004940     -0.001255     -0.002823
      0.73457     -1.94080      8.23350         0.001183     -0.001159      0.000233
      0.76845     -1.94531     11.44899         0.001404     -0.000832     -0.000412
      0.92913     -4.99162      8.31988         0.002237     -0.001084      0.001571
      2.13236      0.27663      3.35728         0.000964      0.002079     -0.002578
      4.97770      1.88040      6.45400         0.001589     -0.001031      0.000309
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29257581 eV

  ML energy  without entropy=     -320.29257581  ML energy(sigma->0) =     -320.29257581

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.61504197 E(eV): -.32029258E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1508  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64652   -14.53173   -11.83355     0.11018    -0.32923     0.14641
  in kB     -27.17470   -28.93745   -23.56448     0.21941    -0.65561     0.29155
  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.   -27.175     -28.937     -23.564       0.219      -0.656       0.292
  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)
 -----------------------------------------------------------------------------------
      2.15864      0.27537      6.57763         0.001593     -0.000170      0.001966
     -4.30101      2.23769      9.07885        -0.003755     -0.009004     -0.004865
      0.94099     -1.64768      4.82355        -0.020986      0.016868     -0.001630
     -0.03733     -1.25138      5.13341        -0.004374      0.007731     -0.001977
      0.90027     -2.07549      3.81391        -0.005056      0.003438     -0.000165
      1.30557     -2.39865      5.53402        -0.008445      0.003543      0.000561
     -1.08318      5.12686      4.80943        -0.001266      0.001565      0.000621
     -4.19170     -3.36697      7.80115        -0.000769      0.000530      0.001262
     -3.33276     -0.84807      7.90583         0.000173     -0.000154      0.001638
     -1.67871      0.09748      9.79463         0.000310      0.002291      0.000330
     -1.71513      1.33414      2.43450        -0.000130     -0.000106      0.001826
     -1.66139      1.08389      7.33407        -0.000006     -0.001225     -0.001636
     -1.00995      1.86838      4.89159         0.009780     -0.006725     -0.000092
     -0.79199      3.52382      6.94572         0.000227     -0.001171     -0.002341
     -0.74300     -1.38248      7.77846         0.000327     -0.000153      0.002481
     -0.51321     -1.06350     11.93477         0.000494     -0.000652     -0.001115
     -4.57106      1.46294      9.88092         0.003387     -0.008030      0.000368
      0.77884     -3.49459      7.71748        -0.000834     -0.000957      0.000582
      0.87976      5.52491      6.60413         0.000964     -0.000551     -0.001713
      0.80678      1.12192      3.07208         0.003169      0.002506     -0.010553
      0.87054     -1.86711      9.84294         0.002897     -0.000459     -0.000065
      0.91935      1.47248      6.67616         0.002304      0.000557      0.009396
      1.55778     -4.91531      9.81011         0.002162     -0.000237      0.000620
      1.91891     -1.10452      7.56401         0.000634     -0.002386     -0.002035
      1.91692     -0.52443      4.84710        -0.008541      0.005637     -0.000380
     -2.11331      1.01492     12.22852         0.000846     -0.000770      0.000892
     -5.83029     -1.32054      7.22052         0.000226      0.000126      0.000356
     -1.67753      5.99546      7.16680         0.001794     -0.002634      0.003123
      3.41604      1.21536      3.52364         0.001840     -0.001595      0.002248
      3.74300      0.88723      6.56577         0.001640     -0.001868     -0.001189
      4.57444      3.38168      6.99608         0.000043     -0.000541     -0.000374
     -4.59823     -1.82714      8.15327        -0.000582      0.000814      0.001896
     -1.84769     -0.26776      8.21073         0.000298      0.000674      0.001551
     -1.84474     -0.32959     11.35889         0.001062      0.000117     -0.000487
     -0.64440      5.02742      6.36299         0.001324     -0.001028     -0.000055
     -0.59035      1.96708      6.47175         0.004949     -0.002696      0.002662
     -0.54594      1.97865      3.34171         0.004938     -0.001249     -0.002825
      0.73458     -1.94081      8.23351         0.001186     -0.001164      0.000228
      0.76846     -1.94532     11.44898         0.001403     -0.000830     -0.000416
      0.92915     -4.99163      8.31989         0.002235     -0.001090      0.001575
      2.13237      0.27665      3.35725         0.000954      0.002082     -0.002579
      4.97772      1.88039      6.45401         0.001584     -0.001033      0.000312
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29262894 eV

  ML energy  without entropy=     -320.29262894  ML energy(sigma->0) =     -320.29262894

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.61666366 E(eV): -.32029263E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1509  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64579   -14.53066   -11.83252     0.10910    -0.32904     0.14594
  in kB     -27.17324   -28.93532   -23.56243     0.21726    -0.65524     0.29062
  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.   -27.173     -28.935     -23.562       0.217      -0.655       0.291
  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)
 -----------------------------------------------------------------------------------
      2.15866      0.27537      6.57765         0.001584     -0.000170      0.001963
     -4.30110      2.23747      9.07873        -0.003771     -0.008961     -0.004820
      0.94048     -1.64728      4.82351        -0.020937      0.016832     -0.001634
     -0.03775     -1.25063      5.13322        -0.004365      0.007707     -0.001971
      0.89978     -2.07516      3.81389        -0.005043      0.003432     -0.000167
      1.30475     -2.39831      5.53408        -0.008422      0.003537      0.000555
     -1.08320      5.12688      4.80944        -0.001263      0.001568      0.000621
     -4.19171     -3.36696      7.80117        -0.000773      0.000533      0.001259
     -3.33276     -0.84807      7.90586         0.000174     -0.000154      0.001630
     -1.67870      0.09752      9.79463         0.000307      0.002288      0.000327
     -1.71513      1.33413      2.43453        -0.000134     -0.000106      0.001833
     -1.66139      1.08387      7.33404        -0.000006     -0.001223     -0.001637
     -1.00978      1.86826      4.89159         0.009788     -0.006719     -0.000091
     -0.79198      3.52380      6.94568         0.000223     -0.001168     -0.002339
     -0.74300     -1.38248      7.77850         0.000331     -0.000151      0.002475
     -0.51320     -1.06352     11.93475         0.000493     -0.000651     -0.001118
     -4.57100      1.46279      9.88093         0.003362     -0.008035      0.000363
      0.77883     -3.49461      7.71749        -0.000833     -0.000961      0.000585
      0.87978      5.52490      6.60410         0.000962     -0.000550     -0.001709
      0.80684      1.12196      3.07190         0.003169      0.002513     -0.010561
      0.87059     -1.86712      9.84294         0.002898     -0.000456     -0.000068
      0.91939      1.47249      6.67633         0.002304      0.000561      0.009403
      1.55782     -4.91532      9.81012         0.002163     -0.000242      0.000622
      1.91892     -1.10456      7.56397         0.000637     -0.002391     -0.002041
      1.91677     -0.52433      4.84710        -0.008553      0.005642     -0.000382
     -2.11330      1.01491     12.22853         0.000846     -0.000774      0.000894
     -5.83029     -1.32054      7.22053         0.000222      0.000129      0.000358
     -1.67750      5.99541      7.16686         0.001791     -0.002633      0.003124
      3.41607      1.21533      3.52368         0.001838     -0.001598      0.002251
      3.74303      0.88720      6.56575         0.001634     -0.001866     -0.001192
      4.57444      3.38167      6.99607         0.000041     -0.000540     -0.000379
     -4.59824     -1.82713      8.15329        -0.000583      0.000820      0.001894
     -1.84769     -0.26776      8.21074         0.000301      0.000672      0.001542
     -1.84473     -0.32959     11.35889         0.001059      0.000116     -0.000490
     -0.64439      5.02741      6.36299         0.001321     -0.001024     -0.000053
     -0.59030      1.96705      6.47178         0.004952     -0.002690      0.002665
     -0.54589      1.97864      3.34169         0.004936     -0.001243     -0.002826
      0.73459     -1.94083      8.23351         0.001189     -0.001168      0.000224
      0.76848     -1.94533     11.44898         0.001402     -0.000828     -0.000421
      0.92917     -4.99164      8.31991         0.002233     -0.001096      0.001578
      2.13238      0.27668      3.35723         0.000945      0.002084     -0.002580
      4.97774      1.88038      6.45401         0.001579     -0.001035      0.000314
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29268199 eV

  ML energy  without entropy=     -320.29268199  ML energy(sigma->0) =     -320.29268199

      MLFF:  cpu time      0.0099: real time      0.0165
     LOOP+:  cpu time      0.0099: real time      0.0165

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.61828508 E(eV): -.32029268E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1510  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64506   -14.52959   -11.83149     0.10802    -0.32886     0.14548
  in kB     -27.17179   -28.93319   -23.56039     0.21510    -0.65486     0.28969
  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.   -27.172     -28.933     -23.560       0.215      -0.655       0.290
  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)
 -----------------------------------------------------------------------------------
      2.15867      0.27536      6.57767         0.001575     -0.000170      0.001961
     -4.30119      2.23725      9.07861        -0.003786     -0.008919     -0.004774
      0.93998     -1.64687      4.82347        -0.020890      0.016797     -0.001638
     -0.03817     -1.24988      5.13303        -0.004356      0.007682     -0.001966
      0.89930     -2.07483      3.81388        -0.005031      0.003427     -0.000169
      1.30394     -2.39796      5.53414        -0.008400      0.003531      0.000550
     -1.08322      5.12691      4.80945        -0.001259      0.001571      0.000621
     -4.19172     -3.36695      7.80119        -0.000778      0.000535      0.001256
     -3.33275     -0.84808      7.90589         0.000176     -0.000155      0.001623
     -1.67869      0.09756      9.79464         0.000304      0.002284      0.000324
     -1.71513      1.33413      2.43456        -0.000139     -0.000105      0.001839
     -1.66139      1.08384      7.33401        -0.000006     -0.001221     -0.001638
     -1.00960      1.86814      4.89159         0.009796     -0.006712     -0.000090
     -0.79198      3.52377      6.94564         0.000219     -0.001166     -0.002337
     -0.74299     -1.38249      7.77855         0.000334     -0.000150      0.002468
     -0.51319     -1.06353     11.93473         0.000492     -0.000650     -0.001121
     -4.57094      1.46265      9.88093         0.003336     -0.008039      0.000358
      0.77881     -3.49462      7.71750        -0.000833     -0.000964      0.000588
      0.87980      5.52489      6.60406         0.000960     -0.000548     -0.001704
      0.80689      1.12201      3.07171         0.003169      0.002520     -0.010568
      0.87064     -1.86713      9.84294         0.002899     -0.000452     -0.000071
      0.91943      1.47250      6.67650         0.002305      0.000566      0.009410
      1.55786     -4.91532      9.81013         0.002164     -0.000248      0.000623
      1.91894     -1.10460      7.56394         0.000639     -0.002395     -0.002047
      1.91662     -0.52423      4.84709        -0.008565      0.005648     -0.000384
     -2.11328      1.01490     12.22855         0.000847     -0.000778      0.000897
     -5.83028     -1.32053      7.22053         0.000219      0.000131      0.000359
     -1.67747      5.99536      7.16692         0.001788     -0.002632      0.003125
      3.41610      1.21530      3.52372         0.001837     -0.001602      0.002254
      3.74306      0.88716      6.56573         0.001629     -0.001865     -0.001194
      4.57445      3.38166      6.99607         0.000039     -0.000539     -0.000383
     -4.59825     -1.82712      8.15331        -0.000584      0.000826      0.001891
     -1.84769     -0.26775      8.21076         0.000303      0.000670      0.001534
     -1.84472     -0.32959     11.35888         0.001057      0.000114     -0.000495
     -0.64437      5.02740      6.36299         0.001318     -0.001021     -0.000052
     -0.59024      1.96702      6.47180         0.004955     -0.002684      0.002669
     -0.54584      1.97862      3.34166         0.004935     -0.001238     -0.002828
      0.73461     -1.94084      8.23351         0.001192     -0.001173      0.000219
      0.76849     -1.94534     11.44898         0.001401     -0.000826     -0.000425
      0.92919     -4.99165      8.31992         0.002231     -0.001102      0.001581
      2.13239      0.27670      3.35720         0.000935      0.002087     -0.002582
      4.97775      1.88037      6.45401         0.001574     -0.001037      0.000316
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29273495 eV

  ML energy  without entropy=     -320.29273495  ML energy(sigma->0) =     -320.29273495

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.61990621 E(eV): -.32029273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1511  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64433   -14.52851   -11.83047     0.10693    -0.32868     0.14501
  in kB     -27.17035   -28.93105   -23.55835     0.21293    -0.65450     0.28877
  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.   -27.170     -28.931     -23.558       0.213      -0.655       0.289
  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)
 -----------------------------------------------------------------------------------
      2.15869      0.27536      6.57769         0.001566     -0.000170      0.001959
     -4.30127      2.23703      9.07849        -0.003801     -0.008876     -0.004729
      0.93947     -1.64646      4.82343        -0.020842      0.016761     -0.001642
     -0.03859     -1.24913      5.13284        -0.004347      0.007657     -0.001960
      0.89881     -2.07450      3.81386        -0.005019      0.003422     -0.000172
      1.30312     -2.39762      5.53419        -0.008376      0.003525      0.000544
     -1.08325      5.12694      4.80946        -0.001256      0.001575      0.000620
     -4.19174     -3.36694      7.80122        -0.000783      0.000538      0.001253
     -3.33275     -0.84808      7.90592         0.000178     -0.000155      0.001616
     -1.67869      0.09761      9.79465         0.000301      0.002281      0.000321
     -1.71514      1.33413      2.43460        -0.000144     -0.000105      0.001845
     -1.66139      1.08382      7.33399        -0.000006     -0.001220     -0.001640
     -1.00943      1.86802      4.89158         0.009804     -0.006705     -0.000088
     -0.79197      3.52375      6.94559         0.000216     -0.001164     -0.002334
     -0.74299     -1.38249      7.77859         0.000338     -0.000148      0.002461
     -0.51318     -1.06354     11.93471         0.000491     -0.000650     -0.001123
     -4.57087      1.46251      9.88094         0.003311     -0.008043      0.000354
      0.77880     -3.49464      7.71751        -0.000832     -0.000967      0.000591
      0.87981      5.52488      6.60403         0.000958     -0.000547     -0.001700
      0.80695      1.12205      3.07152         0.003169      0.002527     -0.010575
      0.87070     -1.86714      9.84294         0.002900     -0.000448     -0.000073
      0.91947      1.47251      6.67667         0.002305      0.000570      0.009417
      1.55789     -4.91532      9.81014         0.002165     -0.000253      0.000625
      1.91895     -1.10464      7.56390         0.000641     -0.002400     -0.002053
      1.91647     -0.52413      4.84708        -0.008578      0.005653     -0.000386
     -2.11327      1.01488     12.22856         0.000847     -0.000782      0.000901
     -5.83028     -1.32053      7.22054         0.000216      0.000134      0.000360
     -1.67743      5.99532      7.16697         0.001785     -0.002630      0.003125
      3.41614      1.21527      3.52376         0.001835     -0.001605      0.002257
      3.74309      0.88713      6.56571         0.001624     -0.001864     -0.001197
      4.57445      3.38165      6.99606         0.000037     -0.000538     -0.000388
     -4.59825     -1.82711      8.15333        -0.000585      0.000832      0.001888
     -1.84768     -0.26774      8.21078         0.000306      0.000668      0.001526
     -1.84471     -0.32959     11.35888         0.001054      0.000113     -0.000499
     -0.64436      5.02739      6.36299         0.001315     -0.001017     -0.000050
     -0.59019      1.96699      6.47183         0.004958     -0.002678      0.002672
     -0.54579      1.97861      3.34163         0.004933     -0.001232     -0.002829
      0.73462     -1.94085      8.23351         0.001195     -0.001177      0.000214
      0.76851     -1.94534     11.44897         0.001400     -0.000823     -0.000430
      0.92922     -4.99166      8.31994         0.002229     -0.001109      0.001585
      2.13240      0.27672      3.35717         0.000925      0.002090     -0.002583
      4.97777      1.88036      6.45402         0.001569     -0.001039      0.000318
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29278783 eV

  ML energy  without entropy=     -320.29278783  ML energy(sigma->0) =     -320.29278783

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.62152706 E(eV): -.32029279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1512  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64361   -14.52744   -11.82945     0.10584    -0.32849     0.14455
  in kB     -27.16891   -28.92891   -23.55633     0.21076    -0.65414     0.28785
  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.   -27.169     -28.929     -23.556       0.211      -0.654       0.288
  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)
 -----------------------------------------------------------------------------------
      2.15871      0.27536      6.57771         0.001557     -0.000170      0.001956
     -4.30136      2.23681      9.07837        -0.003817     -0.008833     -0.004683
      0.93897     -1.64606      4.82339        -0.020795      0.016725     -0.001645
     -0.03901     -1.24838      5.13265        -0.004337      0.007632     -0.001955
      0.89832     -2.07416      3.81385        -0.005007      0.003418     -0.000175
      1.30230     -2.39728      5.53425        -0.008353      0.003518      0.000539
     -1.08327      5.12697      4.80947        -0.001253      0.001578      0.000620
     -4.19175     -3.36693      7.80124        -0.000788      0.000541      0.001250
     -3.33275     -0.84808      7.90595         0.000179     -0.000156      0.001609
     -1.67868      0.09765      9.79465         0.000298      0.002277      0.000318
     -1.71514      1.33413      2.43463        -0.000149     -0.000104      0.001852
     -1.66139      1.08380      7.33396        -0.000006     -0.001218     -0.001641
     -1.00925      1.86790      4.89158         0.009812     -0.006698     -0.000087
     -0.79197      3.52373      6.94555         0.000212     -0.001161     -0.002332
     -0.74298     -1.38249      7.77864         0.000342     -0.000147      0.002455
     -0.51318     -1.06355     11.93469         0.000490     -0.000649     -0.001126
     -4.57081      1.46236      9.88095         0.003286     -0.008046      0.000349
      0.77878     -3.49466      7.71752        -0.000832     -0.000971      0.000594
      0.87983      5.52487      6.60400         0.000955     -0.000546     -0.001696
      0.80701      1.12210      3.07133         0.003169      0.002534     -0.010582
      0.87075     -1.86715      9.84294         0.002901     -0.000444     -0.000076
      0.91951      1.47252      6.67683         0.002306      0.000575      0.009423
      1.55793     -4.91533      9.81015         0.002166     -0.000258      0.000626
      1.91896     -1.10469      7.56386         0.000643     -0.002404     -0.002059
      1.91632     -0.52403      4.84708        -0.008590      0.005659     -0.000388
     -2.11325      1.01487     12.22858         0.000847     -0.000786      0.000905
     -5.83027     -1.32053      7.22055         0.000213      0.000136      0.000362
     -1.67740      5.99527      7.16703         0.001783     -0.002629      0.003126
      3.41617      1.21524      3.52380         0.001833     -0.001609      0.002259
      3.74312      0.88710      6.56569         0.001618     -0.001863     -0.001200
      4.57445      3.38164      6.99605         0.000035     -0.000537     -0.000392
     -4.59826     -1.82711      8.15335        -0.000586      0.000838      0.001885
     -1.84768     -0.26774      8.21079         0.000308      0.000666      0.001517
     -1.84470     -0.32959     11.35887         0.001052      0.000111     -0.000503
     -0.64435      5.02738      6.36299         0.001312     -0.001014     -0.000049
     -0.59014      1.96697      6.47186         0.004961     -0.002673      0.002675
     -0.54574      1.97860      3.34160         0.004931     -0.001226     -0.002831
      0.73463     -1.94086      8.23352         0.001198     -0.001182      0.000210
      0.76852     -1.94535     11.44897         0.001399     -0.000821     -0.000434
      0.92924     -4.99167      8.31996         0.002228     -0.001115      0.001588
      2.13241      0.27674      3.35715         0.000916      0.002094     -0.002585
      4.97779      1.88035      6.45402         0.001564     -0.001041      0.000319
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29284063 eV

  ML energy  without entropy=     -320.29284063  ML energy(sigma->0) =     -320.29284063

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.62314761 E(eV): -.32029284E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1513  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64289   -14.52638   -11.82845     0.10474    -0.32830     0.14409
  in kB     -27.16749   -28.92679   -23.55432     0.20858    -0.65376     0.28693
  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.   -27.167     -28.927     -23.554       0.208      -0.654       0.287
  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)
 -----------------------------------------------------------------------------------
      2.15873      0.27536      6.57773         0.001548     -0.000170      0.001954
     -4.30145      2.23659      9.07825        -0.003832     -0.008790     -0.004638
      0.93846     -1.64565      4.82335        -0.020747      0.016684     -0.001646
     -0.03944     -1.24763      5.13246        -0.004327      0.007607     -0.001950
      0.89783     -2.07383      3.81383        -0.004995      0.003413     -0.000177
      1.30149     -2.39694      5.53430        -0.008329      0.003511      0.000533
     -1.08329      5.12699      4.80948        -0.001250      0.001581      0.000620
     -4.19176     -3.36692      7.80126        -0.000792      0.000543      0.001247
     -3.33275     -0.84808      7.90598         0.000181     -0.000156      0.001602
     -1.67868      0.09769      9.79466         0.000296      0.002274      0.000315
     -1.71514      1.33413      2.43466        -0.000155     -0.000104      0.001858
     -1.66139      1.08378      7.33393        -0.000007     -0.001215     -0.001642
     -1.00908      1.86777      4.89158         0.009820     -0.006691     -0.000086
     -0.79197      3.52371      6.94551         0.000208     -0.001159     -0.002329
     -0.74297     -1.38250      7.77868         0.000345     -0.000146      0.002448
     -0.51317     -1.06356     11.93467         0.000489     -0.000649     -0.001129
     -4.57075      1.46222      9.88095         0.003260     -0.008050      0.000344
      0.77877     -3.49468      7.71753        -0.000832     -0.000974      0.000597
      0.87985      5.52486      6.60397         0.000953     -0.000545     -0.001692
      0.80706      1.12214      3.07114         0.003169      0.002541     -0.010589
      0.87080     -1.86716      9.84294         0.002902     -0.000440     -0.000079
      0.91956      1.47253      6.67700         0.002306      0.000579      0.009430
      1.55797     -4.91533      9.81016         0.002167     -0.000264      0.000627
      1.91897     -1.10473      7.56383         0.000644     -0.002409     -0.002065
      1.91616     -0.52392      4.84707        -0.008602      0.005665     -0.000390
     -2.11324      1.01485     12.22860         0.000846     -0.000786      0.000907
     -5.83027     -1.32053      7.22055         0.000210      0.000139      0.000363
     -1.67737      5.99522      7.16708         0.001780     -0.002627      0.003126
      3.41620      1.21522      3.52384         0.001832     -0.001612      0.002262
      3.74315      0.88706      6.56567         0.001613     -0.001861     -0.001202
      4.57445      3.38163      6.99605         0.000033     -0.000536     -0.000396
     -4.59826     -1.82710      8.15337        -0.000587      0.000843      0.001882
     -1.84768     -0.26773      8.21081         0.000310      0.000664      0.001509
     -1.84469     -0.32959     11.35887         0.001049      0.000109     -0.000507
     -0.64433      5.02737      6.36299         0.001309     -0.001010     -0.000047
     -0.59009      1.96694      6.47189         0.004964     -0.002667      0.002679
     -0.54568      1.97858      3.34157         0.004930     -0.001220     -0.002832
      0.73464     -1.94087      8.23352         0.001201     -0.001186      0.000206
      0.76854     -1.94536     11.44896         0.001398     -0.000819     -0.000439
      0.92926     -4.99168      8.31997         0.002226     -0.001122      0.001592
      2.13242      0.27676      3.35712         0.000906      0.002097     -0.002587
      4.97780      1.88034      6.45402         0.001559     -0.001043      0.000321
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29289334 eV

  ML energy  without entropy=     -320.29289334  ML energy(sigma->0) =     -320.29289334

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.62476788 E(eV): -.32029289E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1514  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64218   -14.52533   -11.82745     0.10365    -0.32811     0.14363
  in kB     -27.16607   -28.92471   -23.55234     0.20640    -0.65337     0.28601
  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.   -27.166     -28.925     -23.552       0.206      -0.653       0.286
  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)
 -----------------------------------------------------------------------------------
      2.15874      0.27536      6.57776         0.001538     -0.000170      0.001951
     -4.30154      2.23638      9.07813        -0.003846     -0.008747     -0.004593
      0.93795     -1.64524      4.82331        -0.020698      0.016639     -0.001645
     -0.03986     -1.24689      5.13226        -0.004317      0.007583     -0.001946
      0.89734     -2.07350      3.81382        -0.004983      0.003408     -0.000179
      1.30067     -2.39660      5.53436        -0.008306      0.003503      0.000528
     -1.08331      5.12702      4.80949        -0.001246      0.001585      0.000620
     -4.19178     -3.36691      7.80128        -0.000797      0.000546      0.001244
     -3.33274     -0.84809      7.90600         0.000182     -0.000157      0.001595
     -1.67867      0.09773      9.79466         0.000293      0.002271      0.000312
     -1.71514      1.33412      2.43469        -0.000160     -0.000103      0.001865
     -1.66139      1.08375      7.33390        -0.000007     -0.001213     -0.001643
     -1.00890      1.86765      4.89158         0.009828     -0.006684     -0.000085
     -0.79196      3.52369      6.94547         0.000205     -0.001156     -0.002327
     -0.74297     -1.38250      7.77873         0.000349     -0.000144      0.002441
     -0.51316     -1.06357     11.93465         0.000488     -0.000649     -0.001131
     -4.57069      1.46207      9.88096         0.003235     -0.008052      0.000340
      0.77875     -3.49469      7.71754        -0.000831     -0.000977      0.000600
      0.87987      5.52485      6.60394         0.000951     -0.000544     -0.001688
      0.80712      1.12219      3.07095         0.003169      0.002548     -0.010595
      0.87085     -1.86716      9.84293         0.002903     -0.000436     -0.000082
      0.91960      1.47254      6.67717         0.002306      0.000584      0.009436
      1.55801     -4.91534      9.81017         0.002167     -0.000269      0.000629
      1.91898     -1.10477      7.56379         0.000646     -0.002414     -0.002071
      1.91601     -0.52382      4.84706        -0.008615      0.005671     -0.000392
     -2.11322      1.01484     12.22861         0.000845     -0.000783      0.000906
     -5.83026     -1.32053      7.22056         0.000206      0.000141      0.000364
     -1.67734      5.99517      7.16714         0.001777     -0.002626      0.003126
      3.41624      1.21519      3.52388         0.001830     -0.001615      0.002265
      3.74318      0.88703      6.56565         0.001608     -0.001860     -0.001204
      4.57445      3.38162      6.99604         0.000030     -0.000536     -0.000401
     -4.59827     -1.82709      8.15339        -0.000588      0.000849      0.001879
     -1.84768     -0.26772      8.21082         0.000313      0.000662      0.001500
     -1.84468     -0.32958     11.35886         0.001047      0.000107     -0.000511
     -0.64432      5.02736      6.36298         0.001306     -0.001007     -0.000045
     -0.59004      1.96691      6.47191         0.004967     -0.002661      0.002682
     -0.54563      1.97857      3.34154         0.004928     -0.001215     -0.002833
      0.73465     -1.94088      8.23352         0.001204     -0.001189      0.000202
      0.76855     -1.94537     11.44896         0.001397     -0.000817     -0.000443
      0.92929     -4.99169      8.31999         0.002224     -0.001129      0.001596
      2.13243      0.27678      3.35709         0.000897      0.002101     -0.002589
      4.97782      1.88033      6.45403         0.001554     -0.001045      0.000323
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29294596 eV

  ML energy  without entropy=     -320.29294596  ML energy(sigma->0) =     -320.29294596

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.62638786 E(eV): -.32029295E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1515  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64147   -14.52430   -11.82647     0.10256    -0.32791     0.14316
  in kB     -27.16466   -28.92265   -23.55038     0.20423    -0.65297     0.28508
  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.   -27.165     -28.923     -23.550       0.204      -0.653       0.285
  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)
 -----------------------------------------------------------------------------------
      2.15876      0.27535      6.57778         0.001529     -0.000170      0.001949
     -4.30163      2.23616      9.07801        -0.003861     -0.008703     -0.004547
      0.93745     -1.64484      4.82327        -0.020647      0.016591     -0.001643
     -0.04028     -1.24614      5.13207        -0.004307      0.007558     -0.001941
      0.89686     -2.07317      3.81380        -0.004972      0.003403     -0.000181
      1.29985     -2.39626      5.53441        -0.008281      0.003495      0.000523
     -1.08334      5.12705      4.80950        -0.001243      0.001588      0.000620
     -4.19179     -3.36690      7.80131        -0.000801      0.000549      0.001241
     -3.33274     -0.84809      7.90603         0.000184     -0.000157      0.001588
     -1.67867      0.09777      9.79467         0.000290      0.002268      0.000308
     -1.71514      1.33412      2.43473        -0.000165     -0.000103      0.001871
     -1.66139      1.08373      7.33387        -0.000008     -0.001211     -0.001644
     -1.00872      1.86753      4.89158         0.009835     -0.006677     -0.000084
     -0.79196      3.52367      6.94542         0.000201     -0.001153     -0.002324
     -0.74296     -1.38250      7.77877         0.000352     -0.000143      0.002434
     -0.51315     -1.06359     11.93463         0.000487     -0.000648     -0.001134
     -4.57063      1.46193      9.88097         0.003209     -0.008055      0.000335
      0.77874     -3.49471      7.71756        -0.000831     -0.000981      0.000602
      0.87988      5.52484      6.60391         0.000949     -0.000543     -0.001684
      0.80718      1.12223      3.07076         0.003169      0.002555     -0.010602
      0.87091     -1.86717      9.84293         0.002904     -0.000432     -0.000084
      0.91964      1.47255      6.67734         0.002306      0.000588      0.009443
      1.55805     -4.91534      9.81018         0.002168     -0.000275      0.000631
      1.91899     -1.10481      7.56375         0.000648     -0.002419     -0.002077
      1.91586     -0.52372      4.84706        -0.008627      0.005677     -0.000393
     -2.11321      1.01483     12.22863         0.000843     -0.000777      0.000904
     -5.83026     -1.32052      7.22057         0.000203      0.000144      0.000365
     -1.67730      5.99513      7.16720         0.001775     -0.002625      0.003126
      3.41627      1.21516      3.52392         0.001829     -0.001618      0.002267
      3.74321      0.88699      6.56563         0.001603     -0.001858     -0.001207
      4.57445      3.38161      6.99603         0.000028     -0.000535     -0.000405
     -4.59828     -1.82708      8.15341        -0.000589      0.000855      0.001876
     -1.84767     -0.26772      8.21084         0.000315      0.000660      0.001491
     -1.84466     -0.32958     11.35886         0.001044      0.000105     -0.000514
     -0.64430      5.02735      6.36298         0.001303     -0.001004     -0.000044
     -0.58999      1.96688      6.47194         0.004969     -0.002655      0.002685
     -0.54558      1.97856      3.34151         0.004927     -0.001209     -0.002834
      0.73467     -1.94090      8.23352         0.001207     -0.001193      0.000197
      0.76856     -1.94538     11.44895         0.001396     -0.000814     -0.000448
      0.92931     -4.99170      8.32000         0.002222     -0.001135      0.001600
      2.13244      0.27680      3.35707         0.000888      0.002104     -0.002591
      4.97783      1.88031      6.45403         0.001549     -0.001047      0.000324
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29299850 eV

  ML energy  without entropy=     -320.29299850  ML energy(sigma->0) =     -320.29299850

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.62800754 E(eV): -.32029300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1516  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64077   -14.52328   -11.82549     0.10146    -0.32770     0.14270
  in kB     -27.16325   -28.92062   -23.54844     0.20204    -0.65256     0.28415
  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.   -27.163     -28.921     -23.548       0.202      -0.653       0.284
  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)
 -----------------------------------------------------------------------------------
      2.15878      0.27535      6.57780         0.001520     -0.000170      0.001946
     -4.30172      2.23594      9.07790        -0.003876     -0.008660     -0.004502
      0.93694     -1.64443      4.82324        -0.020596      0.016542     -0.001641
     -0.04070     -1.24540      5.13188        -0.004297      0.007533     -0.001936
      0.89637     -2.07284      3.81378        -0.004960      0.003398     -0.000182
      1.29904     -2.39591      5.53446        -0.008256      0.003486      0.000518
     -1.08336      5.12708      4.80952        -0.001240      0.001591      0.000620
     -4.19181     -3.36689      7.80133        -0.000806      0.000551      0.001237
     -3.33274     -0.84809      7.90606         0.000185     -0.000158      0.001581
     -1.67866      0.09781      9.79468         0.000287      0.002264      0.000305
     -1.71515      1.33412      2.43476        -0.000170     -0.000102      0.001878
     -1.66139      1.08371      7.33384        -0.000008     -0.001208     -0.001644
     -1.00855      1.86741      4.89158         0.009843     -0.006670     -0.000083
     -0.79195      3.52365      6.94538         0.000197     -0.001151     -0.002322
     -0.74296     -1.38250      7.77882         0.000355     -0.000142      0.002427
     -0.51314     -1.06360     11.93461         0.000486     -0.000648     -0.001137
     -4.57057      1.46178      9.88097         0.003184     -0.008057      0.000331
      0.77872     -3.49473      7.71757        -0.000831     -0.000984      0.000604
      0.87990      5.52483      6.60388         0.000947     -0.000542     -0.001679
      0.80724      1.12228      3.07057         0.003169      0.002562     -0.010609
      0.87096     -1.86718      9.84293         0.002906     -0.000428     -0.000087
      0.91968      1.47256      6.67751         0.002307      0.000592      0.009449
      1.55809     -4.91534      9.81020         0.002168     -0.000280      0.000632
      1.91900     -1.10486      7.56372         0.000650     -0.002424     -0.002083
      1.91570     -0.52362      4.84705        -0.008640      0.005682     -0.000394
     -2.11319      1.01481     12.22865         0.000841     -0.000769      0.000898
     -5.83026     -1.32052      7.22057         0.000200      0.000146      0.000366
     -1.67727      5.99508      7.16725         0.001772     -0.002623      0.003126
      3.41630      1.21513      3.52396         0.001827     -0.001621      0.002270
      3.74324      0.88696      6.56560         0.001598     -0.001857     -0.001209
      4.57445      3.38160      6.99603         0.000026     -0.000534     -0.000410
     -4.59828     -1.82707      8.15342        -0.000590      0.000861      0.001873
     -1.84767     -0.26771      8.21086         0.000317      0.000658      0.001482
     -1.84465     -0.32958     11.35885         0.001041      0.000104     -0.000518
     -0.64429      5.02734      6.36298         0.001299     -0.001000     -0.000042
     -0.58994      1.96685      6.47197         0.004972     -0.002649      0.002689
     -0.54553      1.97855      3.34148         0.004925     -0.001203     -0.002835
      0.73468     -1.94091      8.23353         0.001210     -0.001196      0.000193
      0.76858     -1.94539     11.44895         0.001395     -0.000812     -0.000453
      0.92933     -4.99171      8.32002         0.002220     -0.001142      0.001605
      2.13245      0.27682      3.35704         0.000879      0.002108     -0.002593
      4.97785      1.88030      6.45403         0.001544     -0.001049      0.000326
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29305094 eV

  ML energy  without entropy=     -320.29305094  ML energy(sigma->0) =     -320.29305094

      MLFF:  cpu time      0.0098: real time      0.0147
     LOOP+:  cpu time      0.0098: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.62962692 E(eV): -.32029305E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1517  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.64007   -14.52227   -11.82453     0.10037    -0.32749     0.14223
  in kB     -27.16186   -28.91862   -23.54651     0.19986    -0.65214     0.28323
  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.   -27.162     -28.919     -23.546       0.200      -0.652       0.283
  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)
 -----------------------------------------------------------------------------------
      2.15879      0.27535      6.57782         0.001510     -0.000170      0.001943
     -4.30181      2.23573      9.07778        -0.003891     -0.008617     -0.004458
      0.93644     -1.64402      4.82320        -0.020545      0.016491     -0.001637
     -0.04113     -1.24465      5.13169        -0.004286      0.007508     -0.001930
      0.89588     -2.07250      3.81377        -0.004949      0.003392     -0.000184
      1.29823     -2.39557      5.53452        -0.008231      0.003476      0.000515
     -1.08338      5.12711      4.80953        -0.001236      0.001594      0.000620
     -4.19182     -3.36688      7.80135        -0.000811      0.000554      0.001234
     -3.33273     -0.84810      7.90609         0.000187     -0.000158      0.001574
     -1.67865      0.09785      9.79468         0.000284      0.002261      0.000302
     -1.71515      1.33412      2.43479        -0.000176     -0.000101      0.001885
     -1.66139      1.08369      7.33381        -0.000009     -0.001205     -0.001645
     -1.00837      1.86729      4.89157         0.009851     -0.006663     -0.000082
     -0.79195      3.52363      6.94534         0.000194     -0.001148     -0.002319
     -0.74295     -1.38251      7.77886         0.000359     -0.000141      0.002421
     -0.51313     -1.06361     11.93459         0.000485     -0.000647     -0.001140
     -4.57051      1.46164      9.88098         0.003158     -0.008059      0.000326
      0.77871     -3.49474      7.71758        -0.000831     -0.000987      0.000607
      0.87992      5.52482      6.60385         0.000945     -0.000541     -0.001675
      0.80729      1.12232      3.07038         0.003168      0.002569     -0.010615
      0.87101     -1.86719      9.84293         0.002907     -0.000424     -0.000090
      0.91972      1.47257      6.67769         0.002307      0.000596      0.009455
      1.55813     -4.91535      9.81021         0.002169     -0.000285      0.000634
      1.91901     -1.10490      7.56368         0.000651     -0.002429     -0.002089
      1.91554     -0.52351      4.84704        -0.008653      0.005687     -0.000395
     -2.11318      1.01480     12.22866         0.000839     -0.000758      0.000890
     -5.83025     -1.32052      7.22058         0.000197      0.000149      0.000368
     -1.67724      5.99503      7.16731         0.001769     -0.002622      0.003126
      3.41634      1.21510      3.52400         0.001825     -0.001624      0.002272
      3.74327      0.88693      6.56558         0.001593     -0.001855     -0.001211
      4.57445      3.38159      6.99602         0.000024     -0.000533     -0.000414
     -4.59829     -1.82706      8.15344        -0.000591      0.000867      0.001870
     -1.84767     -0.26770      8.21087         0.000320      0.000656      0.001474
     -1.84464     -0.32958     11.35885         0.001039      0.000103     -0.000521
     -0.64428      5.02733      6.36298         0.001296     -0.000997     -0.000041
     -0.58989      1.96683      6.47200         0.004975     -0.002644      0.002692
     -0.54548      1.97853      3.34145         0.004923     -0.001197     -0.002836
      0.73469     -1.94092      8.23353         0.001214     -0.001200      0.000189
      0.76859     -1.94540     11.44895         0.001394     -0.000810     -0.000457
      0.92936     -4.99173      8.32004         0.002217     -0.001148      0.001609
      2.13246      0.27685      3.35701         0.000869      0.002111     -0.002595
      4.97787      1.88029      6.45404         0.001539     -0.001052      0.000327
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29310328 eV

  ML energy  without entropy=     -320.29310328  ML energy(sigma->0) =     -320.29310328

      MLFF:  cpu time      0.0099: real time      0.0147
     LOOP+:  cpu time      0.0099: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.63124599 E(eV): -.32029310E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1518  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63937   -14.52129   -11.82357     0.09927    -0.32727     0.14176
  in kB     -27.16047   -28.91665   -23.54461     0.19768    -0.65170     0.28230
  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.   -27.160     -28.917     -23.545       0.198      -0.652       0.282
  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)
 -----------------------------------------------------------------------------------
      2.15881      0.27535      6.57784         0.001501     -0.000171      0.001940
     -4.30191      2.23551      9.07767        -0.003905     -0.008573     -0.004413
      0.93593     -1.64362      4.82316        -0.020492      0.016440     -0.001633
     -0.04155     -1.24391      5.13150        -0.004275      0.007482     -0.001925
      0.89539     -2.07217      3.81375        -0.004937      0.003386     -0.000185
      1.29741     -2.39523      5.53457        -0.008205      0.003465      0.000511
     -1.08341      5.12714      4.80954        -0.001233      0.001597      0.000620
     -4.19183     -3.36687      7.80138        -0.000815      0.000557      0.001231
     -3.33273     -0.84810      7.90612         0.000188     -0.000159      0.001567
     -1.67865      0.09790      9.79469         0.000281      0.002258      0.000299
     -1.71515      1.33412      2.43483        -0.000181     -0.000101      0.001891
     -1.66139      1.08367      7.33378        -0.000010     -0.001202     -0.001645
     -1.00819      1.86717      4.89157         0.009858     -0.006656     -0.000081
     -0.79195      3.52360      6.94530         0.000190     -0.001146     -0.002316
     -0.74294     -1.38251      7.77891         0.000362     -0.000139      0.002414
     -0.51312     -1.06362     11.93457         0.000484     -0.000646     -0.001143
     -4.57045      1.46149      9.88099         0.003133     -0.008060      0.000322
      0.77869     -3.49476      7.71759        -0.000830     -0.000990      0.000609
      0.87994      5.52481      6.60382         0.000943     -0.000540     -0.001671
      0.80735      1.12237      3.07018         0.003168      0.002576     -0.010622
      0.87106     -1.86720      9.84293         0.002908     -0.000420     -0.000092
      0.91976      1.47258      6.67786         0.002307      0.000601      0.009461
      1.55817     -4.91535      9.81022         0.002169     -0.000290      0.000636
      1.91903     -1.10494      7.56364         0.000653     -0.002434     -0.002095
      1.91539     -0.52341      4.84703        -0.008666      0.005690     -0.000395
     -2.11316      1.01478     12.22868         0.000837     -0.000747      0.000879
     -5.83025     -1.32052      7.22059         0.000193      0.000152      0.000369
     -1.67721      5.99498      7.16737         0.001766     -0.002620      0.003126
      3.41637      1.21507      3.52404         0.001824     -0.001626      0.002275
      3.74330      0.88689      6.56556         0.001588     -0.001854     -0.001213
      4.57445      3.38158      6.99601         0.000022     -0.000532     -0.000418
     -4.59829     -1.82706      8.15346        -0.000592      0.000873      0.001867
     -1.84766     -0.26769      8.21089         0.000322      0.000654      0.001465
     -1.84463     -0.32958     11.35884         0.001035      0.000104     -0.000523
     -0.64426      5.02732      6.36298         0.001293     -0.000994     -0.000040
     -0.58984      1.96680      6.47202         0.004977     -0.002638      0.002695
     -0.54543      1.97852      3.34142         0.004922     -0.001191     -0.002837
      0.73470     -1.94093      8.23353         0.001217     -0.001203      0.000185
      0.76861     -1.94540     11.44894         0.001394     -0.000808     -0.000462
      0.92938     -4.99174      8.32005         0.002214     -0.001153      0.001614
      2.13247      0.27687      3.35699         0.000860      0.002115     -0.002596
      4.97788      1.88028      6.45404         0.001535     -0.001054      0.000329
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29315553 eV

  ML energy  without entropy=     -320.29315553  ML energy(sigma->0) =     -320.29315553

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.63286475 E(eV): -.32029316E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1519  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63868   -14.52032   -11.82263     0.09817    -0.32704     0.14130
  in kB     -27.15909   -28.91472   -23.54273     0.19549    -0.65125     0.28137
  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.   -27.159     -28.915     -23.543       0.195      -0.651       0.281
  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)
 -----------------------------------------------------------------------------------
      2.15883      0.27535      6.57786         0.001492     -0.000171      0.001937
     -4.30200      2.23530      9.07755        -0.003919     -0.008530     -0.004368
      0.93542     -1.64321      4.82312        -0.020438      0.016388     -0.001628
     -0.04197     -1.24316      5.13131        -0.004263      0.007455     -0.001919
      0.89490     -2.07184      3.81373        -0.004926      0.003379     -0.000186
      1.29660     -2.39489      5.53462        -0.008179      0.003454      0.000508
     -1.08343      5.12717      4.80955        -0.001230      0.001600      0.000619
     -4.19185     -3.36686      7.80140        -0.000820      0.000559      0.001228
     -3.33273     -0.84810      7.90615         0.000189     -0.000159      0.001560
     -1.67864      0.09794      9.79469         0.000278      0.002254      0.000296
     -1.71515      1.33412      2.43486        -0.000187     -0.000100      0.001898
     -1.66139      1.08364      7.33375        -0.000010     -0.001199     -0.001646
     -1.00801      1.86704      4.89157         0.009865     -0.006648     -0.000080
     -0.79194      3.52358      6.94525         0.000187     -0.001143     -0.002314
     -0.74294     -1.38251      7.77895         0.000365     -0.000138      0.002407
     -0.51311     -1.06363     11.93455         0.000483     -0.000645     -0.001145
     -4.57039      1.46134      9.88099         0.003107     -0.008061      0.000317
      0.77868     -3.49478      7.71760        -0.000830     -0.000993      0.000612
      0.87995      5.52480      6.60379         0.000941     -0.000539     -0.001667
      0.80741      1.12242      3.06999         0.003168      0.002583     -0.010629
      0.87112     -1.86720      9.84293         0.002909     -0.000416     -0.000094
      0.91981      1.47259      6.67803         0.002307      0.000605      0.009467
      1.55821     -4.91536      9.81023         0.002170     -0.000296      0.000638
      1.91904     -1.10499      7.56360         0.000655     -0.002438     -0.002101
      1.91523     -0.52331      4.84703        -0.008679      0.005693     -0.000394
     -2.11315      1.01477     12.22869         0.000834     -0.000734      0.000865
     -5.83024     -1.32051      7.22059         0.000190      0.000154      0.000370
     -1.67717      5.99493      7.16743         0.001764     -0.002618      0.003126
      3.41640      1.21504      3.52408         0.001822     -0.001629      0.002277
      3.74333      0.88686      6.56554         0.001582     -0.001852     -0.001215
      4.57445      3.38157      6.99601         0.000020     -0.000531     -0.000423
     -4.59830     -1.82705      8.15348        -0.000593      0.000878      0.001864
     -1.84766     -0.26769      8.21090         0.000324      0.000653      0.001456
     -1.84462     -0.32958     11.35884         0.001032      0.000105     -0.000525
     -0.64425      5.02731      6.36298         0.001289     -0.000991     -0.000038
     -0.58979      1.96677      6.47205         0.004979     -0.002632      0.002698
     -0.54538      1.97851      3.34140         0.004920     -0.001186     -0.002838
      0.73471     -1.94095      8.23353         0.001220     -0.001206      0.000181
      0.76862     -1.94541     11.44894         0.001393     -0.000806     -0.000466
      0.92940     -4.99175      8.32007         0.002210     -0.001158      0.001619
      2.13248      0.27689      3.35696         0.000850      0.002117     -0.002598
      4.97790      1.88027      6.45404         0.001530     -0.001056      0.000331
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29320768 eV

  ML energy  without entropy=     -320.29320768  ML energy(sigma->0) =     -320.29320768

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.63448319 E(eV): -.32029321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1520  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63799   -14.51936   -11.82169     0.09707    -0.32681     0.14083
  in kB     -27.15773   -28.91282   -23.54087     0.19330    -0.65079     0.28043
  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.   -27.158     -28.913     -23.541       0.193      -0.651       0.280
  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)
 -----------------------------------------------------------------------------------
      2.15884      0.27535      6.57788         0.001482     -0.000171      0.001934
     -4.30209      2.23508      9.07744        -0.003934     -0.008486     -0.004324
      0.93492     -1.64281      4.82308        -0.020383      0.016335     -0.001622
     -0.04239     -1.24242      5.13112        -0.004252      0.007427     -0.001912
      0.89442     -2.07151      3.81372        -0.004914      0.003371     -0.000187
      1.29579     -2.39454      5.53468        -0.008153      0.003443      0.000504
     -1.08345      5.12719      4.80956        -0.001227      0.001603      0.000619
     -4.19186     -3.36685      7.80142        -0.000824      0.000562      0.001224
     -3.33272     -0.84810      7.90618         0.000191     -0.000159      0.001552
     -1.67864      0.09798      9.79470         0.000275      0.002251      0.000293
     -1.71516      1.33411      2.43490        -0.000192     -0.000099      0.001905
     -1.66139      1.08362      7.33372        -0.000011     -0.001196     -0.001646
     -1.00783      1.86692      4.89157         0.009873     -0.006641     -0.000078
     -0.79194      3.52356      6.94521         0.000183     -0.001140     -0.002311
     -0.74293     -1.38252      7.77900         0.000368     -0.000137      0.002400
     -0.51310     -1.06365     11.93453         0.000481     -0.000644     -0.001148
     -4.57033      1.46120      9.88100         0.003082     -0.008062      0.000313
      0.77866     -3.49480      7.71761        -0.000831     -0.000995      0.000615
      0.87997      5.52479      6.60375         0.000940     -0.000538     -0.001663
      0.80747      1.12246      3.06980         0.003167      0.002589     -0.010635
      0.87117     -1.86721      9.84293         0.002910     -0.000412     -0.000097
      0.91985      1.47260      6.67820         0.002308      0.000609      0.009473
      1.55825     -4.91536      9.81024         0.002170     -0.000301      0.000639
      1.91905     -1.10503      7.56357         0.000656     -0.002443     -0.002107
      1.91507     -0.52320      4.84702        -0.008693      0.005694     -0.000394
     -2.11313      1.01476     12.22871         0.000832     -0.000719      0.000849
     -5.83024     -1.32051      7.22060         0.000187      0.000157      0.000371
     -1.67714      5.99489      7.16748         0.001761     -0.002617      0.003126
      3.41644      1.21501      3.52412         0.001820     -0.001632      0.002280
      3.74336      0.88682      6.56552         0.001577     -0.001851     -0.001217
      4.57445      3.38156      6.99600         0.000018     -0.000530     -0.000428
     -4.59831     -1.82704      8.15350        -0.000594      0.000884      0.001861
     -1.84766     -0.26768      8.21092         0.000326      0.000651      0.001448
     -1.84461     -0.32958     11.35883         0.001028      0.000108     -0.000527
     -0.64424      5.02730      6.36298         0.001286     -0.000988     -0.000037
     -0.58973      1.96674      6.47208         0.004982     -0.002626      0.002701
     -0.54533      1.97850      3.34137         0.004919     -0.001180     -0.002839
      0.73473     -1.94096      8.23353         0.001223     -0.001209      0.000177
      0.76864     -1.94542     11.44893         0.001393     -0.000805     -0.000471
      0.92942     -4.99176      8.32009         0.002207     -0.001163      0.001624
      2.13248      0.27691      3.35693         0.000840      0.002120     -0.002598
      4.97792      1.88026      6.45405         0.001525     -0.001058      0.000333
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29325972 eV

  ML energy  without entropy=     -320.29325972  ML energy(sigma->0) =     -320.29325972

      MLFF:  cpu time      0.0113: real time      0.0118
     LOOP+:  cpu time      0.0113: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.63610129 E(eV): -.32029326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1521  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63731   -14.51843   -11.82077     0.09597    -0.32657     0.14036
  in kB     -27.15637   -28.91096   -23.53904     0.19111    -0.65031     0.27950
  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.   -27.156     -28.911     -23.539       0.191      -0.650       0.280
  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)
 -----------------------------------------------------------------------------------
      2.15886      0.27534      6.57790         0.001473     -0.000172      0.001930
     -4.30219      2.23487      9.07733        -0.003948     -0.008443     -0.004280
      0.93441     -1.64240      4.82304        -0.020327      0.016281     -0.001616
     -0.04281     -1.24168      5.13093        -0.004240      0.007399     -0.001905
      0.89393     -2.07117      3.81370        -0.004902      0.003362     -0.000187
      1.29497     -2.39420      5.53473        -0.008126      0.003432      0.000500
     -1.08347      5.12722      4.80957        -0.001223      0.001606      0.000619
     -4.19188     -3.36684      7.80144        -0.000829      0.000565      0.001221
     -3.33272     -0.84811      7.90621         0.000192     -0.000160      0.001545
     -1.67863      0.09802      9.79471         0.000272      0.002247      0.000290
     -1.71516      1.33411      2.43493        -0.000198     -0.000099      0.001911
     -1.66139      1.08360      7.33369        -0.000012     -0.001193     -0.001646
     -1.00765      1.86680      4.89157         0.009880     -0.006633     -0.000077
     -0.79193      3.52354      6.94517         0.000179     -0.001138     -0.002308
     -0.74293     -1.38252      7.77904         0.000371     -0.000135      0.002394
     -0.51310     -1.06366     11.93451         0.000479     -0.000643     -0.001150
     -4.57027      1.46105      9.88101         0.003056     -0.008062      0.000309
      0.77865     -3.49482      7.71762        -0.000831     -0.000997      0.000618
      0.87999      5.52478      6.60372         0.000938     -0.000537     -0.001658
      0.80752      1.12251      3.06960         0.003167      0.002596     -0.010642
      0.87122     -1.86722      9.84293         0.002910     -0.000408     -0.000099
      0.91989      1.47261      6.67837         0.002308      0.000613      0.009479
      1.55829     -4.91537      9.81025         0.002171     -0.000307      0.000641
      1.91906     -1.10508      7.56353         0.000658     -0.002448     -0.002113
      1.91492     -0.52310      4.84701        -0.008707      0.005694     -0.000393
     -2.11312      1.01474     12.22873         0.000829     -0.000704      0.000830
     -5.83024     -1.32051      7.22061         0.000183      0.000159      0.000372
     -1.67711      5.99484      7.16754         0.001758     -0.002615      0.003126
      3.41647      1.21498      3.52417         0.001818     -0.001635      0.002282
      3.74339      0.88679      6.56549         0.001572     -0.001849     -0.001219
      4.57445      3.38155      6.99599         0.000016     -0.000529     -0.000432
     -4.59831     -1.82703      8.15352        -0.000595      0.000890      0.001858
     -1.84765     -0.26767      8.21093         0.000328      0.000650      0.001439
     -1.84460     -0.32958     11.35882         0.001024      0.000112     -0.000529
     -0.64422      5.02729      6.36298         0.001282     -0.000985     -0.000036
     -0.58968      1.96671      6.47211         0.004984     -0.002620      0.002704
     -0.54528      1.97848      3.34134         0.004917     -0.001174     -0.002840
      0.73474     -1.94097      8.23354         0.001226     -0.001212      0.000173
      0.76865     -1.94543     11.44893         0.001392     -0.000803     -0.000475
      0.92945     -4.99177      8.32010         0.002203     -0.001167      0.001629
      2.13249      0.27693      3.35691         0.000830      0.002122     -0.002598
      4.97793      1.88025      6.45405         0.001520     -0.001060      0.000335
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29331166 eV

  ML energy  without entropy=     -320.29331166  ML energy(sigma->0) =     -320.29331166

      MLFF:  cpu time      0.0099: real time      0.0169
     LOOP+:  cpu time      0.0099: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.63771906 E(eV): -.32029331E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1522  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63662   -14.51718   -11.81975     0.09479    -0.32651     0.13993
  in kB     -27.15498   -28.90848   -23.53700     0.18876    -0.65019     0.27864
  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.   -27.155     -28.908     -23.537       0.189      -0.650       0.279
  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)
 -----------------------------------------------------------------------------------
      2.15888      0.27534      6.57792         0.001463     -0.000173      0.001926
     -4.30228      2.23465      9.07721        -0.003962     -0.008399     -0.004235
      0.93391     -1.64199      4.82300        -0.020286      0.016304     -0.001654
     -0.04324     -1.24094      5.13074        -0.004229      0.007370     -0.001897
      0.89344     -2.07084      3.81368        -0.004890      0.003353     -0.000187
      1.29416     -2.39386      5.53478        -0.008099      0.003422      0.000496
     -1.08350      5.12725      4.80958        -0.001220      0.001609      0.000618
     -4.19189     -3.36683      7.80147        -0.000833      0.000568      0.001218
     -3.33272     -0.84811      7.90624         0.000193     -0.000160      0.001538
     -1.67863      0.09806      9.79471         0.000269      0.002243      0.000286
     -1.71516      1.33411      2.43496        -0.000203     -0.000098      0.001918
     -1.66139      1.08358      7.33366        -0.000013     -0.001191     -0.001647
     -1.00747      1.86668      4.89157         0.009887     -0.006626     -0.000076
     -0.79193      3.52352      6.94513         0.000176     -0.001135     -0.002305
     -0.74292     -1.38252      7.77909         0.000374     -0.000134      0.002387
     -0.51309     -1.06367     11.93448         0.000477     -0.000642     -0.001153
     -4.57021      1.46090      9.88101         0.003031     -0.008062      0.000305
      0.77863     -3.49483      7.71763        -0.000831     -0.000999      0.000621
      0.88001      5.52477      6.60369         0.000937     -0.000536     -0.001654
      0.80758      1.12256      3.06941         0.003167      0.002603     -0.010648
      0.87128     -1.86723      9.84292         0.002911     -0.000404     -0.000101
      0.91993      1.47262      6.67855         0.002308      0.000617      0.009485
      1.55833     -4.91537      9.81026         0.002171     -0.000312      0.000642
      1.91907     -1.10512      7.56349         0.000660     -0.002452     -0.002119
      1.91476     -0.52300      4.84701        -0.008721      0.005693     -0.000392
     -2.11310      1.01473     12.22874         0.000843     -0.000763      0.000855
     -5.83023     -1.32051      7.22061         0.000180      0.000162      0.000373
     -1.67708      5.99479      7.16760         0.001755     -0.002613      0.003126
      3.41650      1.21495      3.52421         0.001816     -0.001638      0.002285
      3.74342      0.88676      6.56547         0.001567     -0.001848     -0.001221
      4.57445      3.38154      6.99598         0.000014     -0.000528     -0.000437
     -4.59832     -1.82702      8.15354        -0.000596      0.000896      0.001855
     -1.84765     -0.26767      8.21095         0.000331      0.000648      0.001431
     -1.84459     -0.32958     11.35882         0.001020      0.000117     -0.000531
     -0.64421      5.02727      6.36298         0.001278     -0.000982     -0.000034
     -0.58963      1.96669      6.47214         0.004986     -0.002614      0.002708
     -0.54522      1.97847      3.34131         0.004915     -0.001168     -0.002841
      0.73475     -1.94098      8.23354         0.001229     -0.001215      0.000168
      0.76867     -1.94544     11.44892         0.001391     -0.000801     -0.000480
      0.92947     -4.99178      8.32012         0.002199     -0.001171      0.001633
      2.13250      0.27696      3.35688         0.000819      0.002123     -0.002598
      4.97795      1.88024      6.45405         0.001515     -0.001062      0.000337
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29336351 eV

  ML energy  without entropy=     -320.29336351  ML energy(sigma->0) =     -320.29336351

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.63933649 E(eV): -.32029336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1523  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63594   -14.51626   -11.81884     0.09369    -0.32625     0.13946
  in kB     -27.15364   -28.90665   -23.53520     0.18656    -0.64968     0.27770
  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.   -27.153     -28.907     -23.535       0.186      -0.650       0.278
  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)
 -----------------------------------------------------------------------------------
      2.15889      0.27534      6.57795         0.001454     -0.000173      0.001923
     -4.30238      2.23444      9.07710        -0.003976     -0.008356     -0.004191
      0.93340     -1.64159      4.82296        -0.020223      0.016241     -0.001640
     -0.04366     -1.24020      5.13055        -0.004220      0.007342     -0.001889
      0.89295     -2.07050      3.81366        -0.004877      0.003345     -0.000188
      1.29335     -2.39352      5.53483        -0.008075      0.003417      0.000486
     -1.08352      5.12728      4.80959        -0.001217      0.001612      0.000618
     -4.19191     -3.36682      7.80149        -0.000838      0.000570      0.001214
     -3.33271     -0.84811      7.90627         0.000195     -0.000161      0.001531
     -1.67862      0.09810      9.79472         0.000267      0.002239      0.000282
     -1.71517      1.33411      2.43500        -0.000209     -0.000097      0.001925
     -1.66139      1.08356      7.33363        -0.000013     -0.001190     -0.001648
     -1.00729      1.86655      4.89156         0.009894     -0.006618     -0.000075
     -0.79193      3.52350      6.94508         0.000172     -0.001132     -0.002302
     -0.74291     -1.38252      7.77913         0.000377     -0.000133      0.002380
     -0.51308     -1.06368     11.93446         0.000476     -0.000640     -0.001155
     -4.57015      1.46075      9.88102         0.003005     -0.008062      0.000300
      0.77862     -3.49485      7.71764        -0.000831     -0.001002      0.000624
      0.88002      5.52476      6.60366         0.000935     -0.000535     -0.001649
      0.80764      1.12260      3.06921         0.003167      0.002609     -0.010654
      0.87133     -1.86724      9.84292         0.002912     -0.000400     -0.000104
      0.91998      1.47263      6.67872         0.002308      0.000621      0.009491
      1.55837     -4.91538      9.81028         0.002172     -0.000318      0.000643
      1.91909     -1.10517      7.56345         0.000662     -0.002457     -0.002125
      1.91460     -0.52289      4.84700        -0.008734      0.005693     -0.000392
     -2.11308      1.01471     12.22876         0.000838     -0.000743      0.000837
     -5.83023     -1.32050      7.22062         0.000177      0.000165      0.000375
     -1.67704      5.99474      7.16765         0.001752     -0.002611      0.003126
      3.41654      1.21492      3.52425         0.001814     -0.001641      0.002288
      3.74345      0.88672      6.56545         0.001561     -0.001846     -0.001223
      4.57445      3.38153      6.99598         0.000012     -0.000527     -0.000441
     -4.59832     -1.82701      8.15356        -0.000597      0.000901      0.001851
     -1.84765     -0.26766      8.21097         0.000333      0.000647      0.001423
     -1.84458     -0.32957     11.35881         0.001017      0.000120     -0.000534
     -0.64420      5.02726      6.36298         0.001275     -0.000978     -0.000033
     -0.58958      1.96666      6.47216         0.004988     -0.002608      0.002711
     -0.54517      1.97846      3.34128         0.004913     -0.001162     -0.002842
      0.73477     -1.94100      8.23354         0.001231     -0.001218      0.000164
      0.76868     -1.94545     11.44892         0.001390     -0.000799     -0.000484
      0.92949     -4.99180      8.32014         0.002196     -0.001176      0.001636
      2.13251      0.27698      3.35685         0.000808      0.002124     -0.002598
      4.97796      1.88023      6.45406         0.001509     -0.001065      0.000340
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29341528 eV

  ML energy  without entropy=     -320.29341528  ML energy(sigma->0) =     -320.29341528

      MLFF:  cpu time      0.0106: real time      0.0122
     LOOP+:  cpu time      0.0106: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.64095362 E(eV): -.32029342E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1524  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63527   -14.51534   -11.81795     0.09258    -0.32599     0.13898
  in kB     -27.15231   -28.90482   -23.53341     0.18435    -0.64916     0.27676
  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.   -27.152     -28.905     -23.533       0.184      -0.649       0.277
  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)
 -----------------------------------------------------------------------------------
      2.15891      0.27534      6.57797         0.001444     -0.000174      0.001920
     -4.30247      2.23423      9.07699        -0.003990     -0.008312     -0.004147
      0.93290     -1.64118      4.82292        -0.020160      0.016175     -0.001623
     -0.04408     -1.23946      5.13036        -0.004211      0.007315     -0.001880
      0.89247     -2.07017      3.81365        -0.004865      0.003336     -0.000189
      1.29254     -2.39318      5.53488        -0.008051      0.003414      0.000475
     -1.08354      5.12731      4.80961        -0.001214      0.001614      0.000618
     -4.19192     -3.36681      7.80151        -0.000842      0.000573      0.001211
     -3.33271     -0.84812      7.90630         0.000196     -0.000161      0.001524
     -1.67862      0.09815      9.79472         0.000264      0.002235      0.000279
     -1.71517      1.33411      2.43503        -0.000214     -0.000096      0.001931
     -1.66139      1.08353      7.33360        -0.000013     -0.001189     -0.001650
     -1.00711      1.86643      4.89156         0.009902     -0.006610     -0.000074
     -0.79192      3.52348      6.94504         0.000168     -0.001130     -0.002299
     -0.74291     -1.38253      7.77918         0.000380     -0.000131      0.002373
     -0.51307     -1.06369     11.93444         0.000474     -0.000639     -0.001158
     -4.57009      1.46060      9.88102         0.002979     -0.008061      0.000296
      0.77860     -3.49487      7.71765        -0.000832     -0.001004      0.000627
      0.88004      5.52475      6.60363         0.000933     -0.000534     -0.001645
      0.80770      1.12265      3.06902         0.003167      0.002616     -0.010660
      0.87138     -1.86724      9.84292         0.002913     -0.000396     -0.000107
      0.92002      1.47264      6.67890         0.002308      0.000625      0.009496
      1.55841     -4.91538      9.81029         0.002173     -0.000323      0.000644
      1.91910     -1.10521      7.56341         0.000664     -0.002461     -0.002131
      1.91444     -0.52279      4.84699        -0.008746      0.005695     -0.000392
     -2.11307      1.01470     12.22878         0.000833     -0.000722      0.000820
     -5.83023     -1.32050      7.22063         0.000173      0.000167      0.000376
     -1.67701      5.99469      7.16771         0.001749     -0.002608      0.003127
      3.41657      1.21489      3.52429         0.001811     -0.001644      0.002290
      3.74348      0.88669      6.56543         0.001555     -0.001845     -0.001225
      4.57446      3.38152      6.99597         0.000010     -0.000526     -0.000446
     -4.59833     -1.82700      8.15358        -0.000598      0.000907      0.001848
     -1.84764     -0.26765      8.21098         0.000335      0.000646      0.001415
     -1.84457     -0.32957     11.35881         0.001013      0.000122     -0.000538
     -0.64418      5.02725      6.36298         0.001272     -0.000975     -0.000032
     -0.58953      1.96663      6.47219         0.004990     -0.002602      0.002714
     -0.54512      1.97844      3.34125         0.004911     -0.001156     -0.002843
      0.73478     -1.94101      8.23354         0.001234     -0.001220      0.000160
      0.76870     -1.94546     11.44891         0.001389     -0.000796     -0.000488
      0.92952     -4.99181      8.32015         0.002194     -0.001181      0.001638
      2.13252      0.27700      3.35682         0.000798      0.002125     -0.002597
      4.97798      1.88022      6.45406         0.001504     -0.001067      0.000342
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29346695 eV

  ML energy  without entropy=     -320.29346695  ML energy(sigma->0) =     -320.29346695

      MLFF:  cpu time      0.0104: real time      0.0131
     LOOP+:  cpu time      0.0104: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.64257042 E(eV): -.32029347E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1525  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63461   -14.51445   -11.81705     0.09146    -0.32574     0.13851
  in kB     -27.15098   -28.90304   -23.53164     0.18213    -0.64866     0.27583
  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.   -27.151     -28.903     -23.532       0.182      -0.649       0.276
  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)
 -----------------------------------------------------------------------------------
      2.15893      0.27534      6.57799         0.001434     -0.000175      0.001917
     -4.30257      2.23402      9.07688        -0.004003     -0.008269     -0.004104
      0.93239     -1.64078      4.82288        -0.020100      0.016113     -0.001609
     -0.04450     -1.23872      5.13017        -0.004201      0.007287     -0.001872
      0.89198     -2.06984      3.81363        -0.004852      0.003329     -0.000190
      1.29173     -2.39283      5.53493        -0.008026      0.003412      0.000468
     -1.08357      5.12734      4.80962        -0.001211      0.001617      0.000618
     -4.19194     -3.36680      7.80154        -0.000847      0.000575      0.001207
     -3.33271     -0.84812      7.90633         0.000197     -0.000161      0.001516
     -1.67861      0.09819      9.79473         0.000261      0.002230      0.000275
     -1.71517      1.33410      2.43507        -0.000220     -0.000095      0.001938
     -1.66139      1.08351      7.33357        -0.000013     -0.001189     -0.001652
     -1.00693      1.86631      4.89156         0.009909     -0.006602     -0.000073
     -0.79192      3.52346      6.94500         0.000165     -0.001127     -0.002297
     -0.74290     -1.38253      7.77922         0.000383     -0.000130      0.002367
     -0.51306     -1.06371     11.93442         0.000473     -0.000638     -0.001160
     -4.57003      1.46045      9.88103         0.002953     -0.008060      0.000293
      0.77859     -3.49489      7.71766        -0.000832     -0.001007      0.000630
      0.88006      5.52474      6.60360         0.000931     -0.000536     -0.001641
      0.80776      1.12270      3.06882         0.003167      0.002622     -0.010666
      0.87144     -1.86725      9.84292         0.002915     -0.000392     -0.000109
      0.92006      1.47265      6.67907         0.002309      0.000629      0.009502
      1.55845     -4.91539      9.81030         0.002173     -0.000329      0.000645
      1.91911     -1.10526      7.56337         0.000666     -0.002465     -0.002137
      1.91428     -0.52268      4.84698        -0.008758      0.005696     -0.000393
     -2.11305      1.01469     12.22879         0.000826     -0.000700      0.000805
     -5.83022     -1.32050      7.22063         0.000170      0.000170      0.000377
     -1.67698      5.99464      7.16777         0.001746     -0.002606      0.003127
      3.41661      1.21486      3.52433         0.001809     -0.001647      0.002293
      3.74351      0.88665      6.56541         0.001550     -0.001843     -0.001227
      4.57446      3.38151      6.99596         0.000008     -0.000526     -0.000451
     -4.59834     -1.82699      8.15360        -0.000599      0.000913      0.001845
     -1.84764     -0.26765      8.21100         0.000336      0.000644      0.001407
     -1.84456     -0.32957     11.35880         0.001010      0.000124     -0.000543
     -0.64417      5.02724      6.36298         0.001269     -0.000971     -0.000030
     -0.58947      1.96660      6.47222         0.004992     -0.002597      0.002718
     -0.54507      1.97843      3.34122         0.004909     -0.001150     -0.002844
      0.73479     -1.94102      8.23354         0.001237     -0.001222      0.000156
      0.76871     -1.94546     11.44891         0.001387     -0.000793     -0.000492
      0.92954     -4.99182      8.32017         0.002193     -0.001186      0.001639
      2.13253      0.27702      3.35680         0.000786      0.002125     -0.002596
      4.97800      1.88021      6.45406         0.001499     -0.001069      0.000345
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29351850 eV

  ML energy  without entropy=     -320.29351850  ML energy(sigma->0) =     -320.29351850

      MLFF:  cpu time      0.0111: real time      0.0117
     LOOP+:  cpu time      0.0111: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.64418690 E(eV): -.32029352E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1526  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63395   -14.51352   -11.81616     0.09034    -0.32549     0.13805
  in kB     -27.14967   -28.90120   -23.52987     0.17990    -0.64815     0.27490
  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.   -27.150     -28.901     -23.530       0.180      -0.648       0.275
  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)
 -----------------------------------------------------------------------------------
      2.15894      0.27533      6.57801         0.001425     -0.000176      0.001914
     -4.30266      2.23381      9.07678        -0.004017     -0.008225     -0.004060
      0.93189     -1.64037      4.82284        -0.020046      0.016059     -0.001603
     -0.04493     -1.23798      5.12998        -0.004189      0.007258     -0.001864
      0.89149     -2.06950      3.81361        -0.004840      0.003321     -0.000189
      1.29092     -2.39249      5.53498        -0.007997      0.003401      0.000466
     -1.08359      5.12737      4.80963        -0.001207      0.001619      0.000617
     -4.19195     -3.36679      7.80156        -0.000851      0.000577      0.001204
     -3.33270     -0.84812      7.90636         0.000199     -0.000162      0.001509
     -1.67861      0.09823      9.79473         0.000258      0.002226      0.000271
     -1.71518      1.33410      2.43510        -0.000225     -0.000095      0.001945
     -1.66139      1.08349      7.33354        -0.000012     -0.001189     -0.001655
     -1.00674      1.86618      4.89156         0.009916     -0.006594     -0.000071
     -0.79192      3.52343      6.94496         0.000161     -0.001125     -0.002294
     -0.74289     -1.38253      7.77927         0.000386     -0.000129      0.002360
     -0.51305     -1.06372     11.93440         0.000471     -0.000637     -0.001162
     -4.56997      1.46031      9.88104         0.002927     -0.008059      0.000289
      0.77857     -3.49491      7.71768        -0.000833     -0.001010      0.000634
      0.88008      5.52473      6.60357         0.000929     -0.000535     -0.001636
      0.80782      1.12275      3.06862         0.003167      0.002628     -0.010672
      0.87149     -1.86726      9.84292         0.002916     -0.000388     -0.000112
      0.92010      1.47266      6.67925         0.002309      0.000633      0.009507
      1.55849     -4.91539      9.81031         0.002174     -0.000335      0.000645
      1.91912     -1.10530      7.56334         0.000667     -0.002470     -0.002142
      1.91412     -0.52258      4.84698        -0.008769      0.005698     -0.000395
     -2.11304      1.01467     12.22881         0.000820     -0.000679      0.000790
     -5.83022     -1.32050      7.22064         0.000167      0.000173      0.000378
     -1.67694      5.99460      7.16783         0.001743     -0.002604      0.003127
      3.41664      1.21483      3.52438         0.001806     -0.001651      0.002296
      3.74354      0.88662      6.56538         0.001544     -0.001842     -0.001229
      4.57446      3.38150      6.99595         0.000006     -0.000525     -0.000455
     -4.59834     -1.82698      8.15362        -0.000600      0.000919      0.001841
     -1.84764     -0.26764      8.21101         0.000338      0.000642      0.001399
     -1.84454     -0.32957     11.35880         0.001007      0.000125     -0.000547
     -0.64415      5.02723      6.36298         0.001266     -0.000968     -0.000029
     -0.58942      1.96658      6.47225         0.004993     -0.002591      0.002721
     -0.54502      1.97842      3.34119         0.004907     -0.001144     -0.002844
      0.73480     -1.94103      8.23355         0.001239     -0.001224      0.000152
      0.76873     -1.94547     11.44890         0.001385     -0.000790     -0.000496
      0.92956     -4.99183      8.32019         0.002191     -0.001191      0.001640
      2.13254      0.27704      3.35677         0.000775      0.002125     -0.002594
      4.97801      1.88019      6.45407         0.001494     -0.001071      0.000348
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29356996 eV

  ML energy  without entropy=     -320.29356996  ML energy(sigma->0) =     -320.29356996

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.64580305 E(eV): -.32029357E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1527  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63330   -14.51259   -11.81528     0.08921    -0.32523     0.13758
  in kB     -27.14837   -28.89934   -23.52810     0.17765    -0.64765     0.27398
  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.   -27.148     -28.899     -23.528       0.178      -0.648       0.274
  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)
 -----------------------------------------------------------------------------------
      2.15896      0.27533      6.57803         0.001415     -0.000176      0.001911
     -4.30276      2.23360      9.07667        -0.004030     -0.008181     -0.004017
      0.93138     -1.63996      4.82280        -0.019996      0.016011     -0.001601
     -0.04535     -1.23724      5.12979        -0.004175      0.007228     -0.001856
      0.89100     -2.06917      3.81359        -0.004827      0.003313     -0.000188
      1.29011     -2.39215      5.53503        -0.007965      0.003384      0.000468
     -1.08361      5.12740      4.80964        -0.001204      0.001622      0.000617
     -4.19197     -3.36678      7.80158        -0.000856      0.000580      0.001200
     -3.33270     -0.84812      7.90639         0.000200     -0.000162      0.001502
     -1.67860      0.09827      9.79474         0.000255      0.002222      0.000267
     -1.71518      1.33410      2.43514        -0.000230     -0.000094      0.001952
     -1.66139      1.08347      7.33351        -0.000012     -0.001189     -0.001658
     -1.00656      1.86606      4.89156         0.009922     -0.006586     -0.000070
     -0.79191      3.52341      6.94491         0.000158     -0.001122     -0.002291
     -0.74289     -1.38253      7.77931         0.000389     -0.000127      0.002353
     -0.51304     -1.06373     11.93438         0.000470     -0.000635     -0.001165
     -4.56992      1.46016      9.88104         0.002902     -0.008057      0.000285
      0.77856     -3.49492      7.71769        -0.000834     -0.001012      0.000637
      0.88009      5.52472      6.60354         0.000927     -0.000533     -0.001631
      0.80788      1.12279      3.06842         0.003167      0.002635     -0.010677
      0.87155     -1.86727      9.84292         0.002917     -0.000384     -0.000114
      0.92015      1.47268      6.67942         0.002309      0.000637      0.009512
      1.55853     -4.91540      9.81032         0.002175     -0.000341      0.000646
      1.91913     -1.10535      7.56330         0.000669     -0.002474     -0.002148
      1.91396     -0.52247      4.84697        -0.008780      0.005699     -0.000395
     -2.11302      1.01466     12.22882         0.000814     -0.000660      0.000774
     -5.83022     -1.32049      7.22065         0.000164      0.000175      0.000379
     -1.67691      5.99455      7.16789         0.001740     -0.002602      0.003127
      3.41667      1.21480      3.52442         0.001804     -0.001655      0.002299
      3.74357      0.88658      6.56536         0.001538     -0.001840     -0.001230
      4.57446      3.38149      6.99595         0.000004     -0.000524     -0.000460
     -4.59835     -1.82697      8.15364        -0.000600      0.000925      0.001838
     -1.84763     -0.26763      8.21103         0.000340      0.000641      0.001391
     -1.84453     -0.32957     11.35879         0.001003      0.000128     -0.000552
     -0.64414      5.02722      6.36298         0.001263     -0.000964     -0.000027
     -0.58937      1.96655      6.47228         0.004995     -0.002585      0.002724
     -0.54496      1.97841      3.34116         0.004905     -0.001138     -0.002845
      0.73482     -1.94105      8.23355         0.001241     -0.001226      0.000147
      0.76874     -1.94548     11.44890         0.001383     -0.000788     -0.000500
      0.92959     -4.99184      8.32021         0.002188     -0.001196      0.001641
      2.13255      0.27707      3.35674         0.000764      0.002125     -0.002593
      4.97803      1.88018      6.45407         0.001488     -0.001073      0.000350
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29362130 eV

  ML energy  without entropy=     -320.29362130  ML energy(sigma->0) =     -320.29362130

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.64741884 E(eV): -.32029362E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1528  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63265   -14.51167   -11.81439     0.08808    -0.32498     0.13712
  in kB     -27.14708   -28.89750   -23.52634     0.17539    -0.64714     0.27306
  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.   -27.147     -28.897     -23.526       0.175      -0.647       0.273
  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)
 -----------------------------------------------------------------------------------
      2.15898      0.27533      6.57805         0.001406     -0.000177      0.001907
     -4.30286      2.23339      9.07656        -0.004043     -0.008137     -0.003973
      0.93087     -1.63956      4.82276        -0.019945      0.015966     -0.001601
     -0.04577     -1.23651      5.12960        -0.004162      0.007198     -0.001847
      0.89051     -2.06883      3.81357        -0.004814      0.003305     -0.000187
      1.28930     -2.39181      5.53508        -0.007933      0.003367      0.000471
     -1.08363      5.12743      4.80965        -0.001201      0.001624      0.000617
     -4.19198     -3.36677      7.80160        -0.000860      0.000582      0.001197
     -3.33270     -0.84813      7.90641         0.000201     -0.000162      0.001494
     -1.67860      0.09831      9.79474         0.000252      0.002217      0.000263
     -1.71518      1.33410      2.43518        -0.000236     -0.000093      0.001959
     -1.66139      1.08344      7.33347        -0.000011     -0.001190     -0.001661
     -1.00637      1.86594      4.89156         0.009929     -0.006578     -0.000069
     -0.79191      3.52339      6.94487         0.000154     -0.001120     -0.002288
     -0.74288     -1.38254      7.77936         0.000392     -0.000126      0.002347
     -0.51303     -1.06374     11.93436         0.000468     -0.000633     -0.001167
     -4.56986      1.46001      9.88105         0.002876     -0.008055      0.000281
      0.77854     -3.49494      7.71770        -0.000835     -0.001014      0.000641
      0.88011      5.52471      6.60351         0.000926     -0.000531     -0.001626
      0.80794      1.12284      3.06823         0.003167      0.002641     -0.010682
      0.87160     -1.86728      9.84291         0.002917     -0.000379     -0.000117
      0.92019      1.47269      6.67960         0.002309      0.000641      0.009517
      1.55857     -4.91541      9.81033         0.002175     -0.000347      0.000646
      1.91915     -1.10539      7.56326         0.000671     -0.002478     -0.002154
      1.91379     -0.52236      4.84696        -0.008790      0.005700     -0.000396
     -2.11301      1.01465     12.22884         0.000810     -0.000644      0.000759
     -5.83021     -1.32049      7.22065         0.000160      0.000178      0.000380
     -1.67688      5.99450      7.16794         0.001737     -0.002601      0.003127
      3.41671      1.21477      3.52446         0.001801     -0.001659      0.002302
      3.74360      0.88655      6.56534         0.001533     -0.001839     -0.001232
      4.57446      3.38148      6.99594         0.000002     -0.000523     -0.000465
     -4.59836     -1.82696      8.15366        -0.000601      0.000930      0.001834
     -1.84763     -0.26763      8.21104         0.000341      0.000638      0.001383
     -1.84452     -0.32957     11.35879         0.000999      0.000131     -0.000556
     -0.64413      5.02721      6.36298         0.001260     -0.000961     -0.000026
     -0.58931      1.96652      6.47231         0.004997     -0.002579      0.002727
     -0.54491      1.97839      3.34113         0.004903     -0.001132     -0.002846
      0.73483     -1.94106      8.23355         0.001244     -0.001228      0.000143
      0.76875     -1.94549     11.44889         0.001381     -0.000785     -0.000504
      0.92961     -4.99186      8.32022         0.002185     -0.001200      0.001642
      2.13256      0.27709      3.35671         0.000752      0.002124     -0.002590
      4.97805      1.88017      6.45407         0.001483     -0.001075      0.000352
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29367254 eV

  ML energy  without entropy=     -320.29367254  ML energy(sigma->0) =     -320.29367254

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.64903426 E(eV): -.32029367E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1529  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63201   -14.51074   -11.81352     0.08693    -0.32473     0.13666
  in kB     -27.14581   -28.89565   -23.52460     0.17311    -0.64663     0.27214
  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.   -27.146     -28.896     -23.525       0.173      -0.647       0.272
  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)
 -----------------------------------------------------------------------------------
      2.15899      0.27533      6.57807         0.001396     -0.000178      0.001904
     -4.30296      2.23318      9.07646        -0.004056     -0.008094     -0.003930
      0.93037     -1.63915      4.82272        -0.019891      0.015919     -0.001597
     -0.04619     -1.23577      5.12941        -0.004149      0.007168     -0.001839
      0.89003     -2.06850      3.81355        -0.004801      0.003297     -0.000187
      1.28849     -2.39147      5.53513        -0.007902      0.003353      0.000470
     -1.08366      5.12746      4.80966        -0.001198      0.001627      0.000617
     -4.19200     -3.36676      7.80163        -0.000865      0.000585      0.001193
     -3.33269     -0.84813      7.90644         0.000202     -0.000162      0.001487
     -1.67859      0.09836      9.79475         0.000250      0.002213      0.000259
     -1.71519      1.33410      2.43521        -0.000241     -0.000092      0.001965
     -1.66139      1.08342      7.33344        -0.000010     -0.001192     -0.001665
     -1.00619      1.86581      4.89156         0.009936     -0.006570     -0.000068
     -0.79191      3.52337      6.94483         0.000150     -0.001117     -0.002284
     -0.74287     -1.38254      7.77940         0.000395     -0.000124      0.002340
     -0.51302     -1.06375     11.93434         0.000465     -0.000630     -0.001169
     -4.56980      1.45985      9.88105         0.002850     -0.008053      0.000277
      0.77852     -3.49496      7.71771        -0.000836     -0.001015      0.000644
      0.88013      5.52470      6.60348         0.000925     -0.000528     -0.001621
      0.80799      1.12289      3.06803         0.003166      0.002648     -0.010687
      0.87165     -1.86728      9.84291         0.002918     -0.000375     -0.000119
      0.92023      1.47270      6.67978         0.002309      0.000645      0.009522
      1.55861     -4.91541      9.81035         0.002176     -0.000353      0.000647
      1.91916     -1.10544      7.56322         0.000673     -0.002482     -0.002159
      1.91363     -0.52226      4.84695        -0.008801      0.005701     -0.000397
     -2.11299      1.01463     12.22885         0.000806     -0.000630      0.000742
     -5.83021     -1.32049      7.22066         0.000157      0.000180      0.000382
     -1.67685      5.99445      7.16800         0.001735     -0.002599      0.003126
      3.41674      1.21474      3.52450         0.001799     -0.001663      0.002305
      3.74363      0.88652      6.56532         0.001527     -0.001837     -0.001234
      4.57446      3.38147      6.99593        -0.000001     -0.000521     -0.000470
     -4.59836     -1.82695      8.15368        -0.000602      0.000936      0.001831
     -1.84763     -0.26762      8.21106         0.000343      0.000636      0.001374
     -1.84451     -0.32957     11.35878         0.000995      0.000135     -0.000561
     -0.64411      5.02720      6.36298         0.001257     -0.000957     -0.000024
     -0.58926      1.96649      6.47234         0.004999     -0.002574      0.002730
     -0.54486      1.97838      3.34110         0.004901     -0.001126     -0.002847
      0.73484     -1.94107      8.23355         0.001246     -0.001230      0.000139
      0.76877     -1.94550     11.44889         0.001379     -0.000782     -0.000508
      0.92963     -4.99187      8.32024         0.002181     -0.001203      0.001643
      2.13257      0.27711      3.35669         0.000741      0.002123     -0.002588
      4.97806      1.88016      6.45408         0.001478     -0.001077      0.000354
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29372367 eV

  ML energy  without entropy=     -320.29372367  ML energy(sigma->0) =     -320.29372367

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.65064930 E(eV): -.32029372E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1530  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63137   -14.50982   -11.81265     0.08579    -0.32446     0.13620
  in kB     -27.14454   -28.89382   -23.52287     0.17083    -0.64612     0.27121
  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.   -27.144     -28.894     -23.523       0.171      -0.646       0.271
  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)
 -----------------------------------------------------------------------------------
      2.15901      0.27533      6.57810         0.001386     -0.000178      0.001901
     -4.30306      2.23297      9.07635        -0.004069     -0.008050     -0.003887
      0.92986     -1.63875      4.82268        -0.019832      0.015868     -0.001588
     -0.04661     -1.23504      5.12923        -0.004139      0.007138     -0.001829
      0.88954     -2.06817      3.81354        -0.004788      0.003288     -0.000187
      1.28768     -2.39112      5.53518        -0.007874      0.003344      0.000465
     -1.08368      5.12749      4.80968        -0.001195      0.001629      0.000616
     -4.19201     -3.36675      7.80165        -0.000869      0.000587      0.001189
     -3.33269     -0.84813      7.90647         0.000203     -0.000163      0.001480
     -1.67859      0.09840      9.79475         0.000247      0.002208      0.000255
     -1.71519      1.33409      2.43525        -0.000247     -0.000091      0.001972
     -1.66139      1.08340      7.33341        -0.000009     -0.001194     -0.001669
     -1.00600      1.86569      4.89155         0.009943     -0.006562     -0.000067
     -0.79190      3.52335      6.94478         0.000147     -0.001115     -0.002281
     -0.74287     -1.38254      7.77944         0.000397     -0.000123      0.002333
     -0.51301     -1.06377     11.93431         0.000463     -0.000628     -0.001171
     -4.56975      1.45970      9.88106         0.002824     -0.008050      0.000274
      0.77851     -3.49498      7.71772        -0.000837     -0.001016      0.000648
      0.88015      5.52469      6.60344         0.000924     -0.000526     -0.001616
      0.80805      1.12294      3.06783         0.003166      0.002654     -0.010692
      0.87171     -1.86729      9.84291         0.002919     -0.000370     -0.000121
      0.92028      1.47271      6.67996         0.002309      0.000649      0.009527
      1.55865     -4.91542      9.81036         0.002176     -0.000360      0.000648
      1.91917     -1.10548      7.56318         0.000675     -0.002486     -0.002165
      1.91347     -0.52215      4.84695        -0.008812      0.005701     -0.000397
     -2.11298      1.01462     12.22887         0.000803     -0.000620      0.000725
     -5.83021     -1.32048      7.22067         0.000153      0.000183      0.000383
     -1.67681      5.99440      7.16806         0.001732     -0.002598      0.003126
      3.41677      1.21471      3.52455         0.001796     -0.001667      0.002308
      3.74366      0.88648      6.56529         0.001522     -0.001836     -0.001236
      4.57446      3.38146      6.99592        -0.000003     -0.000520     -0.000475
     -4.59837     -1.82695      8.15370        -0.000603      0.000942      0.001827
     -1.84762     -0.26761      8.21107         0.000345      0.000633      0.001366
     -1.84450     -0.32957     11.35877         0.000990      0.000141     -0.000564
     -0.64410      5.02719      6.36298         0.001253     -0.000953     -0.000023
     -0.58921      1.96646      6.47236         0.005001     -0.002568      0.002733
     -0.54481      1.97837      3.34107         0.004899     -0.001120     -0.002847
      0.73486     -1.94108      8.23355         0.001248     -0.001232      0.000135
      0.76878     -1.94551     11.44888         0.001377     -0.000779     -0.000512
      0.92966     -4.99188      8.32026         0.002177     -0.001206      0.001645
      2.13258      0.27713      3.35666         0.000730      0.002123     -0.002585
      4.97808      1.88015      6.45408         0.001472     -0.001080      0.000356
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29377469 eV

  ML energy  without entropy=     -320.29377469  ML energy(sigma->0) =     -320.29377469

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.65226398 E(eV): -.32029377E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1531  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63074   -14.50890   -11.81179     0.08464    -0.32420     0.13573
  in kB     -27.14328   -28.89199   -23.52115     0.16854    -0.64559     0.27028
  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.   -27.143     -28.892     -23.521       0.168      -0.646       0.270
  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)
 -----------------------------------------------------------------------------------
      2.15903      0.27532      6.57812         0.001377     -0.000179      0.001897
     -4.30316      2.23276      9.07625        -0.004082     -0.008006     -0.003844
      0.92936     -1.63834      4.82263        -0.019768      0.015813     -0.001577
     -0.04704     -1.23430      5.12904        -0.004129      0.007109     -0.001818
      0.88905     -2.06783      3.81352        -0.004775      0.003279     -0.000188
      1.28688     -2.39078      5.53523        -0.007847      0.003339      0.000456
     -1.08370      5.12752      4.80969        -0.001191      0.001631      0.000616
     -4.19203     -3.36674      7.80167        -0.000873      0.000590      0.001186
     -3.33268     -0.84814      7.90650         0.000204     -0.000163      0.001472
     -1.67858      0.09844      9.79476         0.000244      0.002204      0.000251
     -1.71520      1.33409      2.43528        -0.000252     -0.000090      0.001979
     -1.66139      1.08338      7.33338        -0.000008     -0.001195     -0.001674
     -1.00582      1.86556      4.89155         0.009949     -0.006554     -0.000066
     -0.79190      3.52333      6.94474         0.000143     -0.001112     -0.002278
     -0.74286     -1.38254      7.77949         0.000400     -0.000122      0.002327
     -0.51301     -1.06378     11.93429         0.000460     -0.000625     -0.001173
     -4.56969      1.45955      9.88106         0.002798     -0.008047      0.000270
      0.77849     -3.49500      7.71773        -0.000838     -0.001016      0.000652
      0.88016      5.52467      6.60341         0.000923     -0.000523     -0.001610
      0.80811      1.12299      3.06763         0.003165      0.002660     -0.010697
      0.87176     -1.86730      9.84291         0.002920     -0.000366     -0.000123
      0.92032      1.47272      6.68013         0.002309      0.000653      0.009532
      1.55869     -4.91542      9.81037         0.002177     -0.000366      0.000648
      1.91918     -1.10553      7.56314         0.000677     -0.002490     -0.002170
      1.91330     -0.52204      4.84694        -0.008823      0.005701     -0.000397
     -2.11296      1.01461     12.22888         0.000800     -0.000611      0.000708
     -5.83020     -1.32048      7.22067         0.000150      0.000186      0.000384
     -1.67678      5.99435      7.16812         0.001729     -0.002596      0.003126
      3.41681      1.21468      3.52459         0.001794     -0.001671      0.002312
      3.74368      0.88645      6.56527         0.001516     -0.001834     -0.001237
      4.57446      3.38145      6.99591        -0.000005     -0.000519     -0.000479
     -4.59837     -1.82694      8.15372        -0.000604      0.000947      0.001824
     -1.84762     -0.26760      8.21109         0.000346      0.000630      0.001357
     -1.84449     -0.32956     11.35877         0.000986      0.000147     -0.000568
     -0.64409      5.02718      6.36298         0.001250     -0.000949     -0.000021
     -0.58915      1.96644      6.47239         0.005003     -0.002563      0.002736
     -0.54475      1.97836      3.34104         0.004897     -0.001114     -0.002848
      0.73487     -1.94110      8.23356         0.001250     -0.001234      0.000131
      0.76880     -1.94551     11.44888         0.001375     -0.000775     -0.000516
      0.92968     -4.99189      8.32028         0.002171     -0.001209      0.001647
      2.13258      0.27716      3.35663         0.000718      0.002122     -0.002583
      4.97809      1.88014      6.45408         0.001467     -0.001082      0.000357
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29382561 eV

  ML energy  without entropy=     -320.29382561  ML energy(sigma->0) =     -320.29382561

      MLFF:  cpu time      0.0099: real time      0.0182
     LOOP+:  cpu time      0.0099: real time      0.0182

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.65387830 E(eV): -.32029383E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1532  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.63012   -14.50800   -11.81094     0.08349    -0.32394     0.13527
  in kB     -27.14204   -28.89020   -23.51945     0.16625    -0.64508     0.26936
  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.   -27.142     -28.890     -23.519       0.166      -0.645       0.269
  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)
 -----------------------------------------------------------------------------------
      2.15904      0.27532      6.57814         0.001367     -0.000180      0.001894
     -4.30326      2.23255      9.07614        -0.004095     -0.007962     -0.003801
      0.92885     -1.63794      4.82259        -0.019704      0.015755     -0.001568
     -0.04746     -1.23357      5.12885        -0.004120      0.007080     -0.001808
      0.88856     -2.06750      3.81350        -0.004762      0.003270     -0.000188
      1.28607     -2.39044      5.53528        -0.007820      0.003334      0.000447
     -1.08373      5.12755      4.80970        -0.001188      0.001634      0.000616
     -4.19205     -3.36673      7.80169        -0.000878      0.000593      0.001182
     -3.33268     -0.84814      7.90653         0.000205     -0.000163      0.001465
     -1.67858      0.09848      9.79477         0.000242      0.002199      0.000247
     -1.71520      1.33409      2.43532        -0.000258     -0.000090      0.001985
     -1.66139      1.08335      7.33335        -0.000008     -0.001194     -0.001676
     -1.00563      1.86544      4.89155         0.009956     -0.006545     -0.000064
     -0.79190      3.52331      6.94470         0.000139     -0.001109     -0.002275
     -0.74285     -1.38255      7.77953         0.000403     -0.000120      0.002320
     -0.51300     -1.06379     11.93427         0.000457     -0.000622     -0.001175
     -4.56963      1.45940      9.88107         0.002771     -0.008044      0.000267
      0.77848     -3.49502      7.71775        -0.000840     -0.001017      0.000656
      0.88018      5.52466      6.60338         0.000921     -0.000520     -0.001604
      0.80817      1.12304      3.06743         0.003164      0.002666     -0.010701
      0.87182     -1.86731      9.84291         0.002921     -0.000361     -0.000125
      0.92036      1.47273      6.68031         0.002309      0.000657      0.009536
      1.55873     -4.91543      9.81038         0.002177     -0.000373      0.000648
      1.91920     -1.10558      7.56310         0.000678     -0.002494     -0.002175
      1.91314     -0.52194      4.84693        -0.008834      0.005701     -0.000397
     -2.11294      1.01459     12.22890         0.000798     -0.000604      0.000691
     -5.83020     -1.32048      7.22068         0.000146      0.000188      0.000385
     -1.67675      5.99430      7.16818         0.001726     -0.002595      0.003126
      3.41684      1.21465      3.52463         0.001792     -0.001675      0.002315
      3.74371      0.88641      6.56525         0.001510     -0.001832     -0.001239
      4.57446      3.38144      6.99590        -0.000007     -0.000517     -0.000484
     -4.59838     -1.82693      8.15374        -0.000604      0.000953      0.001820
     -1.84762     -0.26760      8.21110         0.000347      0.000627      0.001348
     -1.84448     -0.32956     11.35876         0.000981      0.000153     -0.000572
     -0.64407      5.02717      6.36298         0.001247     -0.000945     -0.000019
     -0.58910      1.96641      6.47242         0.005005     -0.002557      0.002738
     -0.54470      1.97834      3.34101         0.004895     -0.001108     -0.002848
      0.73488     -1.94111      8.23356         0.001252     -0.001235      0.000127
      0.76881     -1.94552     11.44887         0.001372     -0.000772     -0.000520
      0.92971     -4.99191      8.32029         0.002166     -0.001212      0.001648
      2.13259      0.27718      3.35660         0.000707      0.002120     -0.002580
      4.97811      1.88013      6.45409         0.001461     -0.001084      0.000358
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29387643 eV

  ML energy  without entropy=     -320.29387643  ML energy(sigma->0) =     -320.29387643

      MLFF:  cpu time      0.0099: real time      0.0223
     LOOP+:  cpu time      0.0099: real time      0.0223

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.65549228 E(eV): -.32029388E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1533  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62949   -14.50709   -11.81009     0.08234    -0.32370     0.13481
  in kB     -27.14080   -28.88839   -23.51778     0.16397    -0.64459     0.26845
  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.   -27.141     -28.888     -23.518       0.164      -0.645       0.268
  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)
 -----------------------------------------------------------------------------------
      2.15906      0.27532      6.57816         0.001357     -0.000180      0.001891
     -4.30336      2.23234      9.07604        -0.004107     -0.007919     -0.003758
      0.92835     -1.63753      4.82255        -0.019641      0.015699     -0.001564
     -0.04788     -1.23284      5.12866        -0.004110      0.007048     -0.001797
      0.88807     -2.06716      3.81348        -0.004750      0.003261     -0.000188
      1.28526     -2.39010      5.53533        -0.007792      0.003327      0.000440
     -1.08375      5.12758      4.80971        -0.001185      0.001636      0.000616
     -4.19206     -3.36672      7.80172        -0.000882      0.000595      0.001178
     -3.33268     -0.84814      7.90656         0.000206     -0.000163      0.001458
     -1.67857      0.09852      9.79477         0.000239      0.002194      0.000243
     -1.71520      1.33409      2.43536        -0.000263     -0.000089      0.001992
     -1.66139      1.08333      7.33332        -0.000009     -0.001190     -0.001678
     -1.00544      1.86531      4.89155         0.009962     -0.006537     -0.000063
     -0.79189      3.52329      6.94465         0.000136     -0.001107     -0.002272
     -0.74284     -1.38255      7.77958         0.000406     -0.000119      0.002314
     -0.51299     -1.06380     11.93425         0.000455     -0.000618     -0.001177
     -4.56958      1.45925      9.88108         0.002745     -0.008040      0.000263
      0.77846     -3.49504      7.71776        -0.000842     -0.001017      0.000660
      0.88020      5.52465      6.60335         0.000919     -0.000517     -0.001599
      0.80823      1.12309      3.06722         0.003164      0.002672     -0.010705
      0.87187     -1.86731      9.84290         0.002922     -0.000356     -0.000127
      0.92041      1.47275      6.68049         0.002309      0.000661      0.009541
      1.55877     -4.91544      9.81040         0.002177     -0.000380      0.000649
      1.91921     -1.10562      7.56306         0.000680     -0.002498     -0.002180
      1.91297     -0.52183      4.84693        -0.008845      0.005701     -0.000396
     -2.11293      1.01458     12.22891         0.000796     -0.000598      0.000676
     -5.83020     -1.32047      7.22069         0.000142      0.000191      0.000386
     -1.67671      5.99425      7.16824         0.001723     -0.002593      0.003126
      3.41688      1.21462      3.52468         0.001789     -0.001680      0.002318
      3.74374      0.88638      6.56522         0.001505     -0.001830     -0.001241
      4.57446      3.38143      6.99590        -0.000009     -0.000516     -0.000489
     -4.59839     -1.82692      8.15376        -0.000605      0.000958      0.001816
     -1.84761     -0.26759      8.21112         0.000349      0.000624      0.001340
     -1.84447     -0.32956     11.35876         0.000976      0.000160     -0.000576
     -0.64406      5.02716      6.36298         0.001244     -0.000941     -0.000017
     -0.58905      1.96638      6.47245         0.005007     -0.002551      0.002740
     -0.54465      1.97833      3.34097         0.004894     -0.001103     -0.002848
      0.73490     -1.94112      8.23356         0.001255     -0.001234      0.000123
      0.76883     -1.94553     11.44887         0.001370     -0.000768     -0.000524
      0.92973     -4.99192      8.32031         0.002160     -0.001215      0.001649
      2.13260      0.27720      3.35658         0.000695      0.002119     -0.002578
      4.97813      1.88012      6.45409         0.001456     -0.001087      0.000360
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29392713 eV

  ML energy  without entropy=     -320.29392713  ML energy(sigma->0) =     -320.29392713

      MLFF:  cpu time      0.0110: real time      0.0120
     LOOP+:  cpu time      0.0110: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.65710592 E(eV): -.32029393E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1534  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62889   -14.50621   -11.80926     0.08119    -0.32346     0.13436
  in kB     -27.13960   -28.88664   -23.51612     0.16167    -0.64411     0.26755
  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.   -27.139     -28.887     -23.516       0.162      -0.644       0.268
  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)
 -----------------------------------------------------------------------------------
      2.15907      0.27532      6.57818         0.001347     -0.000180      0.001887
     -4.30346      2.23214      9.07594        -0.004120     -0.007874     -0.003715
      0.92784     -1.63713      4.82251        -0.019581      0.015645     -0.001564
     -0.04830     -1.23211      5.12847        -0.004095      0.007017     -0.001788
      0.88759     -2.06683      3.81346        -0.004737      0.003252     -0.000187
      1.28446     -2.38976      5.53537        -0.007762      0.003317      0.000436
     -1.08377      5.12761      4.80972        -0.001181      0.001638      0.000616
     -4.19208     -3.36670      7.80174        -0.000886      0.000598      0.001175
     -3.33267     -0.84815      7.90659         0.000207     -0.000164      0.001451
     -1.67857      0.09857      9.79478         0.000237      0.002190      0.000238
     -1.71521      1.33409      2.43539        -0.000269     -0.000088      0.001998
     -1.66139      1.08331      7.33329        -0.000011     -0.001184     -0.001678
     -1.00526      1.86519      4.89155         0.009969     -0.006528     -0.000062
     -0.79189      3.52326      6.94461         0.000132     -0.001104     -0.002268
     -0.74284     -1.38255      7.77962         0.000408     -0.000118      0.002307
     -0.51298     -1.06381     11.93423         0.000452     -0.000615     -0.001179
     -4.56952      1.45910      9.88108         0.002719     -0.008036      0.000260
      0.77845     -3.49506      7.71777        -0.000844     -0.001018      0.000664
      0.88022      5.52464      6.60332         0.000917     -0.000515     -0.001593
      0.80829      1.12314      3.06702         0.003164      0.002678     -0.010709
      0.87193     -1.86732      9.84290         0.002922     -0.000351     -0.000129
      0.92045      1.47276      6.68067         0.002309      0.000665      0.009545
      1.55881     -4.91544      9.81041         0.002178     -0.000387      0.000648
      1.91922     -1.10567      7.56302         0.000682     -0.002502     -0.002185
      1.91281     -0.52172      4.84692        -0.008856      0.005701     -0.000396
     -2.11291      1.01457     12.22893         0.000793     -0.000592      0.000662
     -5.83019     -1.32047      7.22070         0.000139      0.000193      0.000388
     -1.67668      5.99420      7.16830         0.001720     -0.002592      0.003126
      3.41691      1.21459      3.52472         0.001787     -0.001685      0.002322
      3.74377      0.88634      6.56520         0.001499     -0.001829     -0.001243
      4.57446      3.38142      6.99589        -0.000012     -0.000515     -0.000494
     -4.59839     -1.82691      8.15378        -0.000606      0.000964      0.001813
     -1.84761     -0.26758      8.21113         0.000350      0.000621      0.001331
     -1.84446     -0.32956     11.35875         0.000972      0.000166     -0.000581
     -0.64405      5.02715      6.36298         0.001242     -0.000937     -0.000015
     -0.58899      1.96635      6.47248         0.005009     -0.002546      0.002742
     -0.54460      1.97832      3.34094         0.004892     -0.001097     -0.002849
      0.73491     -1.94114      8.23356         0.001257     -0.001236      0.000119
      0.76884     -1.94554     11.44886         0.001367     -0.000764     -0.000528
      0.92975     -4.99193      8.32033         0.002155     -0.001218      0.001650
      2.13261      0.27723      3.35655         0.000683      0.002118     -0.002575
      4.97814      1.88010      6.45410         0.001451     -0.001089      0.000361
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29397773 eV

  ML energy  without entropy=     -320.29397773  ML energy(sigma->0) =     -320.29397773

      MLFF:  cpu time      0.0100: real time      0.0180
     LOOP+:  cpu time      0.0100: real time      0.0180

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.65871919 E(eV): -.32029398E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1535  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62830   -14.50535   -11.80844     0.08003    -0.32323     0.13391
  in kB     -27.13842   -28.88491   -23.51448     0.15937    -0.64366     0.26666
  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.   -27.138     -28.885     -23.514       0.159      -0.644       0.267
  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)
 -----------------------------------------------------------------------------------
      2.15909      0.27532      6.57820         0.001338     -0.000181      0.001884
     -4.30356      2.23193      9.07584        -0.004132     -0.007829     -0.003672
      0.92734     -1.63673      4.82247        -0.019523      0.015593     -0.001568
     -0.04873     -1.23138      5.12829        -0.004079      0.006985     -0.001779
      0.88710     -2.06649      3.81344        -0.004724      0.003243     -0.000187
      1.28365     -2.38941      5.53542        -0.007730      0.003304      0.000435
     -1.08379      5.12764      4.80973        -0.001178      0.001640      0.000615
     -4.19210     -3.36669      7.80176        -0.000890      0.000600      0.001171
     -3.33267     -0.84815      7.90661         0.000208     -0.000164      0.001443
     -1.67856      0.09861      9.79478         0.000235      0.002185      0.000233
     -1.71521      1.33409      2.43543        -0.000274     -0.000087      0.002004
     -1.66139      1.08329      7.33326        -0.000014     -0.001175     -0.001676
     -1.00507      1.86506      4.89155         0.009975     -0.006519     -0.000061
     -0.79189      3.52324      6.94457         0.000129     -0.001101     -0.002265
     -0.74283     -1.38255      7.77967         0.000411     -0.000117      0.002300
     -0.51297     -1.06382     11.93420         0.000450     -0.000612     -0.001181
     -4.56947      1.45894      9.88109         0.002693     -0.008032      0.000257
      0.77843     -3.49508      7.71778        -0.000846     -0.001019      0.000668
      0.88023      5.52463      6.60329         0.000914     -0.000512     -0.001587
      0.80835      1.12319      3.06682         0.003163      0.002683     -0.010713
      0.87198     -1.86733      9.84290         0.002923     -0.000346     -0.000131
      0.92049      1.47277      6.68085         0.002310      0.000668      0.009549
      1.55885     -4.91545      9.81042         0.002178     -0.000394      0.000648
      1.91923     -1.10572      7.56298         0.000684     -0.002505     -0.002189
      1.91264     -0.52161      4.84691        -0.008867      0.005701     -0.000395
     -2.11290      1.01456     12.22894         0.000790     -0.000586      0.000650
     -5.83019     -1.32047      7.22070         0.000135      0.000196      0.000389
     -1.67665      5.99415      7.16836         0.001717     -0.002590      0.003126
      3.41695      1.21455      3.52476         0.001785     -0.001689      0.002325
      3.74380      0.88631      6.56518         0.001494     -0.001827     -0.001244
      4.57446      3.38141      6.99588        -0.000014     -0.000513     -0.000499
     -4.59840     -1.82690      8.15380        -0.000608      0.000969      0.001809
     -1.84760     -0.26758      8.21115         0.000352      0.000618      0.001321
     -1.84445     -0.32956     11.35875         0.000968      0.000171     -0.000586
     -0.64403      5.02714      6.36298         0.001240     -0.000934     -0.000013
     -0.58894      1.96632      6.47251         0.005011     -0.002540      0.002745
     -0.54454      1.97831      3.34091         0.004890     -0.001091     -0.002849
      0.73492     -1.94115      8.23356         0.001258     -0.001237      0.000116
      0.76886     -1.94555     11.44886         0.001363     -0.000760     -0.000531
      0.92978     -4.99195      8.32035         0.002149     -0.001221      0.001650
      2.13262      0.27725      3.35652         0.000672      0.002116     -0.002573
      4.97816      1.88009      6.45410         0.001445     -0.001091      0.000361
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29402821 eV

  ML energy  without entropy=     -320.29402821  ML energy(sigma->0) =     -320.29402821

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.66033209 E(eV): -.32029403E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1536  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62771   -14.50449   -11.80763     0.07887    -0.32301     0.13347
  in kB     -27.13725   -28.88321   -23.51286     0.15706    -0.64321     0.26577
  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.   -27.137     -28.883     -23.513       0.157      -0.643       0.266
  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)
 -----------------------------------------------------------------------------------
      2.15911      0.27531      6.57822         0.001328     -0.000181      0.001881
     -4.30367      2.23172      9.07574        -0.004143     -0.007784     -0.003628
      0.92683     -1.63632      4.82243        -0.019463      0.015540     -0.001572
     -0.04915     -1.23065      5.12810        -0.004064      0.006953     -0.001770
      0.88661     -2.06616      3.81342        -0.004711      0.003233     -0.000188
      1.28285     -2.38907      5.53547        -0.007698      0.003290      0.000434
     -1.08382      5.12767      4.80975        -0.001174      0.001642      0.000615
     -4.19211     -3.36668      7.80179        -0.000895      0.000603      0.001167
     -3.33267     -0.84815      7.90664         0.000209     -0.000164      0.001436
     -1.67856      0.09865      9.79479         0.000232      0.002181      0.000228
     -1.71522      1.33408      2.43547        -0.000280     -0.000086      0.002011
     -1.66139      1.08326      7.33322        -0.000018     -0.001165     -0.001672
     -1.00488      1.86494      4.89155         0.009982     -0.006510     -0.000061
     -0.79188      3.52322      6.94452         0.000126     -0.001099     -0.002262
     -0.74282     -1.38256      7.77971         0.000414     -0.000116      0.002293
     -0.51296     -1.06384     11.93418         0.000448     -0.000608     -0.001183
     -4.56941      1.45879      9.88109         0.002666     -0.008027      0.000254
      0.77841     -3.49510      7.71779        -0.000848     -0.001020      0.000672
      0.88025      5.52462      6.60326         0.000912     -0.000509     -0.001582
      0.80841      1.12324      3.06661         0.003163      0.002689     -0.010716
      0.87204     -1.86733      9.84290         0.002924     -0.000341     -0.000133
      0.92054      1.47278      6.68104         0.002310      0.000672      0.009553
      1.55890     -4.91546      9.81043         0.002178     -0.000401      0.000647
      1.91925     -1.10576      7.56293         0.000686     -0.002509     -0.002194
      1.91247     -0.52150      4.84690        -0.008877      0.005700     -0.000394
     -2.11288      1.01454     12.22896         0.000786     -0.000579      0.000640
     -5.83019     -1.32046      7.22071         0.000131      0.000198      0.000390
     -1.67662      5.99410      7.16842         0.001713     -0.002589      0.003127
      3.41698      1.21452      3.52481         0.001783     -0.001694      0.002329
      3.74383      0.88627      6.56515         0.001488     -0.001825     -0.001246
      4.57446      3.38140      6.99587        -0.000016     -0.000512     -0.000504
     -4.59841     -1.82689      8.15382        -0.000609      0.000974      0.001806
     -1.84760     -0.26757      8.21116         0.000353      0.000615      0.001312
     -1.84444     -0.32956     11.35874         0.000964      0.000176     -0.000592
     -0.64402      5.02713      6.36298         0.001238     -0.000930     -0.000011
     -0.58889      1.96630      6.47254         0.005013     -0.002534      0.002747
     -0.54449      1.97830      3.34088         0.004888     -0.001085     -0.002849
      0.73494     -1.94116      8.23356         0.001259     -0.001239      0.000112
      0.76887     -1.94556     11.44885         0.001359     -0.000755     -0.000535
      0.92980     -4.99196      8.32036         0.002144     -0.001225      0.001650
      2.13263      0.27727      3.35649         0.000660      0.002114     -0.002570
      4.97817      1.88008      6.45410         0.001440     -0.001093      0.000362
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29407858 eV

  ML energy  without entropy=     -320.29407858  ML energy(sigma->0) =     -320.29407858

      MLFF:  cpu time      0.0100: real time      0.0147
     LOOP+:  cpu time      0.0100: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.66194460 E(eV): -.32029408E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1537  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62713   -14.50365   -11.80683     0.07771    -0.32279     0.13302
  in kB     -27.13610   -28.88154   -23.51127     0.15475    -0.64278     0.26489
  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.   -27.136     -28.881     -23.511       0.155      -0.643       0.265
  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)
 -----------------------------------------------------------------------------------
      2.15912      0.27531      6.57825         0.001319     -0.000182      0.001878
     -4.30377      2.23152      9.07564        -0.004154     -0.007739     -0.003584
      0.92633     -1.63592      4.82239        -0.019401      0.015484     -0.001574
     -0.04957     -1.22992      5.12791        -0.004049      0.006922     -0.001761
      0.88612     -2.06582      3.81340        -0.004697      0.003223     -0.000191
      1.28204     -2.38873      5.53551        -0.007666      0.003277      0.000431
     -1.08384      5.12770      4.80976        -0.001170      0.001644      0.000615
     -4.19213     -3.36667      7.80181        -0.000899      0.000605      0.001163
     -3.33266     -0.84816      7.90667         0.000209     -0.000164      0.001428
     -1.67855      0.09869      9.79479         0.000230      0.002176      0.000222
     -1.71522      1.33408      2.43551        -0.000285     -0.000085      0.002017
     -1.66139      1.08324      7.33319        -0.000023     -0.001153     -0.001667
     -1.00469      1.86481      4.89155         0.009988     -0.006501     -0.000060
     -0.79188      3.52320      6.94448         0.000122     -0.001096     -0.002259
     -0.74281     -1.38256      7.77976         0.000417     -0.000114      0.002286
     -0.51295     -1.06385     11.93416         0.000446     -0.000605     -0.001185
     -4.56936      1.45864      9.88110         0.002640     -0.008022      0.000251
      0.77840     -3.49511      7.71781        -0.000850     -0.001022      0.000675
      0.88027      5.52461      6.60323         0.000909     -0.000506     -0.001576
      0.80847      1.12329      3.06641         0.003162      0.002694     -0.010720
      0.87210     -1.86734      9.84289         0.002924     -0.000336     -0.000136
      0.92058      1.47279      6.68122         0.002310      0.000676      0.009557
      1.55894     -4.91546      9.81044         0.002178     -0.000408      0.000647
      1.91926     -1.10581      7.56289         0.000688     -0.002512     -0.002199
      1.91230     -0.52140      4.84690        -0.008887      0.005700     -0.000394
     -2.11287      1.01453     12.22897         0.000781     -0.000572      0.000631
     -5.83018     -1.32046      7.22072         0.000128      0.000201      0.000392
     -1.67658      5.99406      7.16848         0.001710     -0.002587      0.003127
      3.41701      1.21449      3.52485         0.001780     -0.001699      0.002332
      3.74386      0.88624      6.56513         0.001482     -0.001823     -0.001247
      4.57446      3.38139      6.99586        -0.000019     -0.000511     -0.000510
     -4.59841     -1.82688      8.15384        -0.000611      0.000980      0.001802
     -1.84760     -0.26756      8.21118         0.000354      0.000613      0.001302
     -1.84442     -0.32956     11.35873         0.000960      0.000180     -0.000599
     -0.64400      5.02712      6.36298         0.001236     -0.000926     -0.000009
     -0.58883      1.96627      6.47257         0.005015     -0.002528      0.002749
     -0.54444      1.97828      3.34085         0.004885     -0.001079     -0.002850
      0.73495     -1.94118      8.23356         0.001260     -0.001240      0.000107
      0.76889     -1.94557     11.44885         0.001355     -0.000751     -0.000538
      0.92982     -4.99197      8.32038         0.002139     -0.001229      0.001649
      2.13263      0.27730      3.35646         0.000648      0.002112     -0.002568
      4.97819      1.88007      6.45411         0.001434     -0.001095      0.000363
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29412883 eV

  ML energy  without entropy=     -320.29412883  ML energy(sigma->0) =     -320.29412883

      MLFF:  cpu time      0.0161: real time      0.0165
     LOOP+:  cpu time      0.0161: real time      0.0165

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.66355671 E(eV): -.32029413E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1538  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62656   -14.50283   -11.80604     0.07655    -0.32258     0.13258
  in kB     -27.13496   -28.87989   -23.50970     0.15243    -0.64236     0.26402
  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.   -27.135     -28.880     -23.510       0.152      -0.642       0.264
  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)
 -----------------------------------------------------------------------------------
      2.15914      0.27531      6.57827         0.001309     -0.000182      0.001875
     -4.30387      2.23131      9.07554        -0.004166     -0.007693     -0.003539
      0.92582     -1.63551      4.82235        -0.019334      0.015423     -0.001574
     -0.04999     -1.22919      5.12773        -0.004037      0.006891     -0.001751
      0.88563     -2.06549      3.81339        -0.004684      0.003213     -0.000194
      1.28124     -2.38839      5.53556        -0.007635      0.003267      0.000425
     -1.08386      5.12774      4.80977        -0.001167      0.001646      0.000615
     -4.19214     -3.36666      7.80183        -0.000903      0.000608      0.001160
     -3.33266     -0.84816      7.90670         0.000210     -0.000164      0.001420
     -1.67855      0.09873      9.79480         0.000228      0.002171      0.000217
     -1.71523      1.33408      2.43554        -0.000291     -0.000083      0.002023
     -1.66139      1.08322      7.33316        -0.000028     -0.001140     -0.001660
     -1.00450      1.86469      4.89154         0.009994     -0.006492     -0.000059
     -0.79188      3.52318      6.94444         0.000119     -0.001093     -0.002255
     -0.74281     -1.38256      7.77980         0.000419     -0.000113      0.002279
     -0.51294     -1.06386     11.93414         0.000444     -0.000602     -0.001187
     -4.56931      1.45848      9.88110         0.002613     -0.008017      0.000248
      0.77838     -3.49513      7.71782        -0.000853     -0.001024      0.000679
      0.88029      5.52460      6.60320         0.000906     -0.000503     -0.001570
      0.80854      1.12334      3.06621         0.003162      0.002699     -0.010723
      0.87215     -1.86735      9.84289         0.002925     -0.000331     -0.000138
      0.92063      1.47281      6.68140         0.002310      0.000680      0.009561
      1.55898     -4.91547      9.81046         0.002178     -0.000416      0.000646
      1.91927     -1.10586      7.56285         0.000689     -0.002516     -0.002203
      1.91213     -0.52129      4.84689        -0.008897      0.005700     -0.000395
     -2.11285      1.01452     12.22898         0.000776     -0.000565      0.000624
     -5.83018     -1.32046      7.22072         0.000124      0.000204      0.000393
     -1.67655      5.99401      7.16854         0.001706     -0.002585      0.003127
      3.41705      1.21446      3.52490         0.001778     -0.001704      0.002335
      3.74389      0.88620      6.56511         0.001477     -0.001821     -0.001249
      4.57446      3.38138      6.99585        -0.000021     -0.000510     -0.000515
     -4.59842     -1.82687      8.15386        -0.000612      0.000985      0.001798
     -1.84759     -0.26756      8.21119         0.000355      0.000613      0.001291
     -1.84441     -0.32955     11.35873         0.000956      0.000183     -0.000606
     -0.64399      5.02711      6.36298         0.001233     -0.000923     -0.000007
     -0.58878      1.96624      6.47260         0.005017     -0.002522      0.002751
     -0.54438      1.97827      3.34082         0.004883     -0.001073     -0.002850
      0.73496     -1.94119      8.23357         0.001262     -0.001242      0.000103
      0.76890     -1.94557     11.44884         0.001351     -0.000746     -0.000541
      0.92985     -4.99199      8.32040         0.002134     -0.001234      0.001649
      2.13264      0.27732      3.35644         0.000637      0.002110     -0.002565
      4.97821      1.88006      6.45411         0.001429     -0.001097      0.000363
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29417897 eV

  ML energy  without entropy=     -320.29417897  ML energy(sigma->0) =     -320.29417897

      MLFF:  cpu time      0.0152: real time      0.0205
     LOOP+:  cpu time      0.0152: real time      0.0205

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.66516844 E(eV): -.32029418E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1539  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62599   -14.50202   -11.80527     0.07538    -0.32237     0.13214
  in kB     -27.13383   -28.87828   -23.50816     0.15011    -0.64195     0.26314
  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.   -27.134     -28.878     -23.508       0.150      -0.642       0.263
  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)
 -----------------------------------------------------------------------------------
      2.15915      0.27531      6.57829         0.001300     -0.000183      0.001872
     -4.30398      2.23111      9.07544        -0.004176     -0.007646     -0.003494
      0.92532     -1.63511      4.82231        -0.019265      0.015358     -0.001573
     -0.05042     -1.22846      5.12754        -0.004025      0.006860     -0.001742
      0.88514     -2.06515      3.81337        -0.004670      0.003202     -0.000198
      1.28044     -2.38805      5.53561        -0.007605      0.003257      0.000417
     -1.08389      5.12777      4.80978        -0.001163      0.001648      0.000615
     -4.19216     -3.36665      7.80185        -0.000907      0.000610      0.001156
     -3.33265     -0.84816      7.90673         0.000211     -0.000164      0.001413
     -1.67854      0.09878      9.79480         0.000225      0.002166      0.000212
     -1.71523      1.33408      2.43558        -0.000296     -0.000082      0.002029
     -1.66139      1.08320      7.33313        -0.000035     -0.001125     -0.001651
     -1.00431      1.86456      4.89154         0.010000     -0.006483     -0.000058
     -0.79188      3.52316      6.94439         0.000117     -0.001090     -0.002252
     -0.74280     -1.38256      7.77985         0.000421     -0.000111      0.002272
     -0.51293     -1.06387     11.93412         0.000443     -0.000598     -0.001189
     -4.56925      1.45833      9.88111         0.002587     -0.008012      0.000246
      0.77837     -3.49515      7.71783        -0.000855     -0.001026      0.000682
      0.88031      5.52459      6.60317         0.000904     -0.000500     -0.001564
      0.80860      1.12339      3.06600         0.003162      0.002705     -0.010726
      0.87221     -1.86736      9.84289         0.002925     -0.000325     -0.000140
      0.92067      1.47282      6.68158         0.002310      0.000683      0.009564
      1.55902     -4.91548      9.81047         0.002178     -0.000423      0.000645
      1.91929     -1.10591      7.56281         0.000691     -0.002519     -0.002208
      1.91196     -0.52118      4.84688        -0.008907      0.005699     -0.000396
     -2.11284      1.01451     12.22900         0.000771     -0.000559      0.000618
     -5.83018     -1.32045      7.22073         0.000120      0.000206      0.000395
     -1.67652      5.99396      7.16860         0.001703     -0.002584      0.003128
      3.41708      1.21443      3.52494         0.001776     -0.001710      0.002339
      3.74392      0.88617      6.56508         0.001471     -0.001820     -0.001251
      4.57446      3.38137      6.99584        -0.000023     -0.000508     -0.000520
     -4.59843     -1.82685      8.15388        -0.000614      0.000990      0.001795
     -1.84759     -0.26755      8.21121         0.000357      0.000613      0.001279
     -1.84440     -0.32955     11.35872         0.000952      0.000186     -0.000613
     -0.64398      5.02710      6.36297         0.001231     -0.000919     -0.000005
     -0.58872      1.96621      6.47263         0.005019     -0.002515      0.002753
     -0.54433      1.97826      3.34079         0.004881     -0.001067     -0.002851
      0.73498     -1.94120      8.23357         0.001263     -0.001243      0.000099
      0.76892     -1.94558     11.44883         0.001347     -0.000741     -0.000545
      0.92987     -4.99200      8.32042         0.002129     -0.001239      0.001648
      2.13265      0.27734      3.35641         0.000626      0.002108     -0.002562
      4.97822      1.88004      6.45411         0.001424     -0.001099      0.000363
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29422899 eV

  ML energy  without entropy=     -320.29422899  ML energy(sigma->0) =     -320.29422899

      MLFF:  cpu time      0.0167: real time      0.0202
     LOOP+:  cpu time      0.0167: real time      0.0202

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.66677978 E(eV): -.32029423E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1540  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62544   -14.50122   -11.80451     0.07421    -0.32217     0.13171
  in kB     -27.13272   -28.87670   -23.50665     0.14779    -0.64155     0.26228
  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.   -27.133     -28.877     -23.507       0.148      -0.642       0.262
  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)
 -----------------------------------------------------------------------------------
      2.15917      0.27531      6.57831         0.001290     -0.000183      0.001868
     -4.30408      2.23091      9.07534        -0.004187     -0.007599     -0.003449
      0.92481     -1.63471      4.82227        -0.019195      0.015292     -0.001572
     -0.05084     -1.22774      5.12736        -0.004012      0.006829     -0.001733
      0.88465     -2.06481      3.81335        -0.004656      0.003192     -0.000200
      1.27964     -2.38770      5.53565        -0.007574      0.003248      0.000408
     -1.08391      5.12780      4.80979        -0.001159      0.001650      0.000615
     -4.19218     -3.36664      7.80188        -0.000911      0.000612      0.001152
     -3.33265     -0.84816      7.90676         0.000212     -0.000164      0.001405
     -1.67854      0.09882      9.79480         0.000223      0.002161      0.000207
     -1.71524      1.33408      2.43562        -0.000301     -0.000081      0.002036
     -1.66139      1.08317      7.33310        -0.000042     -0.001109     -0.001641
     -1.00411      1.86444      4.89154         0.010006     -0.006474     -0.000056
     -0.79187      3.52314      6.94435         0.000114     -0.001086     -0.002249
     -0.74279     -1.38256      7.77989         0.000423     -0.000109      0.002264
     -0.51293     -1.06388     11.93409         0.000441     -0.000594     -0.001192
     -4.56920      1.45817      9.88111         0.002560     -0.008006      0.000243
      0.77835     -3.49517      7.71784        -0.000858     -0.001028      0.000686
      0.88032      5.52458      6.60314         0.000901     -0.000497     -0.001559
      0.80866      1.12344      3.06579         0.003161      0.002710     -0.010728
      0.87226     -1.86736      9.84289         0.002925     -0.000320     -0.000143
      0.92072      1.47283      6.68177         0.002310      0.000687      0.009568
      1.55906     -4.91548      9.81048         0.002178     -0.000431      0.000644
      1.91930     -1.10596      7.56277         0.000692     -0.002523     -0.002212
      1.91179     -0.52107      4.84687        -0.008916      0.005698     -0.000398
     -2.11282      1.01450     12.22901         0.000767     -0.000552      0.000612
     -5.83018     -1.32045      7.22074         0.000116      0.000209      0.000397
     -1.67648      5.99391      7.16866         0.001699     -0.002583      0.003128
      3.41712      1.21439      3.52499         0.001773     -0.001715      0.002342
      3.74395      0.88613      6.56506         0.001465     -0.001818     -0.001252
      4.57446      3.38136      6.99583        -0.000026     -0.000507     -0.000526
     -4.59843     -1.82684      8.15390        -0.000616      0.000995      0.001791
     -1.84759     -0.26754      8.21122         0.000358      0.000614      0.001267
     -1.84439     -0.32955     11.35871         0.000948      0.000188     -0.000620
     -0.64396      5.02709      6.36297         0.001229     -0.000916     -0.000002
     -0.58867      1.96618      6.47266         0.005020     -0.002508      0.002756
     -0.54428      1.97825      3.34076         0.004879     -0.001061     -0.002852
      0.73499     -1.94122      8.23357         0.001264     -0.001245      0.000094
      0.76893     -1.94559     11.44883         0.001343     -0.000736     -0.000548
      0.92989     -4.99201      8.32044         0.002124     -0.001244      0.001647
      2.13266      0.27736      3.35638         0.000615      0.002107     -0.002559
      4.97824      1.88003      6.45412         0.001418     -0.001100      0.000363
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29427889 eV

  ML energy  without entropy=     -320.29427889  ML energy(sigma->0) =     -320.29427889

      MLFF:  cpu time      0.0150: real time      0.0152
     LOOP+:  cpu time      0.0150: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.66839074 E(eV): -.32029428E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1541  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62486   -14.50020   -11.80368     0.07297    -0.32184     0.13123
  in kB     -27.13158   -28.87467   -23.50501     0.14530    -0.64089     0.26133
  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.   -27.131     -28.875     -23.505       0.145      -0.641       0.261
  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)
 -----------------------------------------------------------------------------------
      2.15918      0.27530      6.57833         0.001281     -0.000184      0.001865
     -4.30419      2.23070      9.07525        -0.004197     -0.007552     -0.003404
      0.92431     -1.63430      4.82223        -0.019146      0.015285     -0.001541
     -0.05126     -1.22701      5.12717        -0.003998      0.006796     -0.001725
      0.88416     -2.06448      3.81333        -0.004642      0.003183     -0.000202
      1.27884     -2.38736      5.53570        -0.007543      0.003236      0.000401
     -1.08393      5.12783      4.80980        -0.001155      0.001652      0.000615
     -4.19220     -3.36663      7.80190        -0.000915      0.000614      0.001148
     -3.33265     -0.84817      7.90678         0.000213     -0.000164      0.001397
     -1.67853      0.09886      9.79481         0.000221      0.002157      0.000203
     -1.71524      1.33408      2.43566        -0.000307     -0.000079      0.002042
     -1.66139      1.08315      7.33306        -0.000030     -0.001150     -0.001662
     -1.00392      1.86431      4.89154         0.010011     -0.006466     -0.000055
     -0.79187      3.52312      6.94430         0.000111     -0.001083     -0.002247
     -0.74278     -1.38257      7.77994         0.000425     -0.000107      0.002256
     -0.51292     -1.06390     11.93407         0.000439     -0.000591     -0.001194
     -4.56915      1.45802      9.88112         0.002534     -0.008000      0.000241
      0.77833     -3.49519      7.71786        -0.000861     -0.001030      0.000689
      0.88034      5.52457      6.60310         0.000899     -0.000494     -0.001553
      0.80872      1.12350      3.06559         0.003160      0.002715     -0.010730
      0.87232     -1.86737      9.84289         0.002925     -0.000314     -0.000145
      0.92076      1.47284      6.68195         0.002309      0.000690      0.009571
      1.55911     -4.91549      9.81049         0.002177     -0.000438      0.000644
      1.91931     -1.10600      7.56273         0.000694     -0.002526     -0.002217
      1.91162     -0.52096      4.84686        -0.008925      0.005696     -0.000400
     -2.11281      1.01448     12.22902         0.000762     -0.000547      0.000607
     -5.83017     -1.32045      7.22075         0.000112      0.000211      0.000398
     -1.67645      5.99386      7.16872         0.001695     -0.002582      0.003127
      3.41715      1.21436      3.52503         0.001770     -0.001720      0.002345
      3.74398      0.88610      6.56503         0.001459     -0.001816     -0.001254
      4.57446      3.38135      6.99582        -0.000028     -0.000505     -0.000532
     -4.59844     -1.82683      8.15392        -0.000618      0.001000      0.001788
     -1.84758     -0.26754      8.21124         0.000358      0.000616      0.001255
     -1.84438     -0.32955     11.35871         0.000943      0.000191     -0.000627
     -0.64395      5.02708      6.36297         0.001226     -0.000912      0.000000
     -0.58861      1.96616      6.47269         0.005021     -0.002502      0.002759
     -0.54422      1.97823      3.34073         0.004876     -0.001055     -0.002852
      0.73500     -1.94123      8.23357         0.001266     -0.001247      0.000089
      0.76895     -1.94560     11.44882         0.001339     -0.000732     -0.000552
      0.92992     -4.99203      8.32045         0.002118     -0.001249      0.001647
      2.13266      0.27739      3.35635         0.000604      0.002105     -0.002556
      4.97825      1.88002      6.45412         0.001413     -0.001102      0.000362
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29432868 eV

  ML energy  without entropy=     -320.29432868  ML energy(sigma->0) =     -320.29432868

      MLFF:  cpu time      0.0150: real time      0.0228
     LOOP+:  cpu time      0.0150: real time      0.0228

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.67000131 E(eV): -.32029433E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1542  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62429   -14.49943   -11.80287     0.07179    -0.32165     0.13085
  in kB     -27.13043   -28.87312   -23.50339     0.14296    -0.64052     0.26057
  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.   -27.130     -28.873     -23.503       0.143      -0.641       0.261
  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)
 -----------------------------------------------------------------------------------
      2.15920      0.27530      6.57835         0.001272     -0.000185      0.001862
     -4.30430      2.23050      9.07515        -0.004207     -0.007505     -0.003358
      0.92380     -1.63390      4.82219        -0.019075      0.015215     -0.001549
     -0.05168     -1.22629      5.12699        -0.003987      0.006765     -0.001716
      0.88367     -2.06414      3.81331        -0.004627      0.003176     -0.000199
      1.27803     -2.38702      5.53574        -0.007511      0.003225      0.000393
     -1.08395      5.12786      4.80982        -0.001151      0.001653      0.000615
     -4.19221     -3.36661      7.80192        -0.000919      0.000617      0.001144
     -3.33264     -0.84817      7.90681         0.000214     -0.000164      0.001389
     -1.67853      0.09890      9.79481         0.000219      0.002152      0.000198
     -1.71525      1.33407      2.43570        -0.000324     -0.000079      0.002029
     -1.66139      1.08313      7.33303        -0.000036     -0.001132     -0.001652
     -1.00373      1.86418      4.89154         0.010017     -0.006457     -0.000054
     -0.79187      3.52309      6.94426         0.000109     -0.001080     -0.002244
     -0.74277     -1.38257      7.77998         0.000426     -0.000105      0.002247
     -0.51291     -1.06391     11.93405         0.000437     -0.000587     -0.001196
     -4.56909      1.45786      9.88112         0.002507     -0.007993      0.000238
      0.77832     -3.49521      7.71787        -0.000863     -0.001032      0.000692
      0.88036      5.52456      6.60307         0.000896     -0.000491     -0.001547
      0.80878      1.12355      3.06538         0.003159      0.002720     -0.010733
      0.87238     -1.86738      9.84288         0.002925     -0.000309     -0.000147
      0.92081      1.47286      6.68214         0.002321      0.000694      0.009593
      1.55915     -4.91550      9.81051         0.002177     -0.000446      0.000643
      1.91933     -1.10605      7.56268         0.000695     -0.002530     -0.002221
      1.91145     -0.52085      4.84686        -0.008934      0.005696     -0.000402
     -2.11279      1.01447     12.22904         0.000758     -0.000543      0.000601
     -5.83017     -1.32044      7.22075         0.000108      0.000214      0.000400
     -1.67642      5.99381      7.16878         0.001692     -0.002581      0.003127
      3.41719      1.21433      3.52508         0.001767     -0.001726      0.002348
      3.74400      0.88606      6.56501         0.001454     -0.001814     -0.001255
      4.57446      3.38134      6.99581        -0.000030     -0.000504     -0.000537
     -4.59845     -1.82682      8.15394        -0.000619      0.001005      0.001784
     -1.84758     -0.26753      8.21125         0.000359      0.000617      0.001242
     -1.84437     -0.32955     11.35870         0.000939      0.000193     -0.000634
     -0.64394      5.02707      6.36297         0.001224     -0.000909      0.000002
     -0.58856      1.96613      6.47272         0.005021     -0.002495      0.002762
     -0.54417      1.97822      3.34069         0.004874     -0.001049     -0.002853
      0.73502     -1.94124      8.23357         0.001267     -0.001248      0.000085
      0.76896     -1.94561     11.44882         0.001335     -0.000727     -0.000555
      0.92994     -4.99204      8.32047         0.002112     -0.001254      0.001647
      2.13267      0.27741      3.35632         0.000593      0.002103     -0.002554
      4.97827      1.88001      6.45413         0.001408     -0.001103      0.000362
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29437836 eV

  ML energy  without entropy=     -320.29437836  ML energy(sigma->0) =     -320.29437836

      MLFF:  cpu time      0.0132: real time      0.0174
     LOOP+:  cpu time      0.0132: real time      0.0174

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.67161151 E(eV): -.32029438E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1543  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62375   -14.49865   -11.80214     0.07061    -0.32147     0.13042
  in kB     -27.12936   -28.87158   -23.50195     0.14061    -0.64015     0.25971
  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.   -27.129     -28.871     -23.502       0.141      -0.640       0.260
  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)
 -----------------------------------------------------------------------------------
      2.15921      0.27530      6.57838         0.001263     -0.000186      0.001860
     -4.30440      2.23030      9.07506        -0.004217     -0.007457     -0.003312
      0.92330     -1.63350      4.82215        -0.019005      0.015145     -0.001561
     -0.05210     -1.22557      5.12680        -0.003976      0.006734     -0.001706
      0.88319     -2.06381      3.81329        -0.004612      0.003169     -0.000194
      1.27723     -2.38668      5.53579        -0.007479      0.003213      0.000387
     -1.08398      5.12789      4.80983        -0.001147      0.001655      0.000615
     -4.19223     -3.36660      7.80195        -0.000922      0.000619      0.001141
     -3.33264     -0.84817      7.90684         0.000214     -0.000164      0.001381
     -1.67852      0.09895      9.79482         0.000217      0.002147      0.000194
     -1.71525      1.33407      2.43574        -0.000327     -0.000077      0.002036
     -1.66139      1.08311      7.33300        -0.000042     -0.001113     -0.001642
     -1.00353      1.86406      4.89154         0.010022     -0.006448     -0.000052
     -0.79187      3.52307      6.94422         0.000107     -0.001077     -0.002241
     -0.74277     -1.38257      7.78003         0.000428     -0.000103      0.002239
     -0.51290     -1.06392     11.93402         0.000435     -0.000583     -0.001198
     -4.56904      1.45770      9.88113         0.002480     -0.007986      0.000236
      0.77830     -3.49523      7.71788        -0.000866     -0.001034      0.000695
      0.88038      5.52456      6.60304         0.000894     -0.000488     -0.001542
      0.80884      1.12360      3.06517         0.003158      0.002726     -0.010734
      0.87243     -1.86738      9.84288         0.002925     -0.000303     -0.000150
      0.92085      1.47287      6.68232         0.002318      0.000698      0.009596
      1.55919     -4.91551      9.81052         0.002176     -0.000453      0.000643
      1.91934     -1.10610      7.56264         0.000697     -0.002533     -0.002226
      1.91128     -0.52074      4.84685        -0.008941      0.005696     -0.000403
     -2.11278      1.01446     12.22905         0.000754     -0.000540      0.000596
     -5.83017     -1.32044      7.22076         0.000103      0.000216      0.000401
     -1.67638      5.99375      7.16884         0.001688     -0.002580      0.003127
      3.41722      1.21430      3.52512         0.001764     -0.001731      0.002352
      3.74403      0.88602      6.56499         0.001448     -0.001812     -0.001257
      4.57446      3.38133      6.99580        -0.000033     -0.000502     -0.000543
     -4.59845     -1.82681      8.15396        -0.000621      0.001011      0.001780
     -1.84757     -0.26752      8.21127         0.000359      0.000618      0.001230
     -1.84436     -0.32954     11.35869         0.000935      0.000196     -0.000641
     -0.64392      5.02706      6.36297         0.001221     -0.000905      0.000004
     -0.58850      1.96610      6.47275         0.005022     -0.002489      0.002766
     -0.54411      1.97821      3.34066         0.004871     -0.001044     -0.002855
      0.73503     -1.94126      8.23357         0.001268     -0.001250      0.000080
      0.76898     -1.94562     11.44881         0.001331     -0.000722     -0.000559
      0.92997     -4.99205      8.32049         0.002106     -0.001259      0.001648
      2.13268      0.27743      3.35629         0.000582      0.002101     -0.002552
      4.97829      1.88000      6.45413         0.001402     -0.001105      0.000360
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29442793 eV

  ML energy  without entropy=     -320.29442793  ML energy(sigma->0) =     -320.29442793

      MLFF:  cpu time      0.0113: real time      0.0119
     LOOP+:  cpu time      0.0113: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.67322133 E(eV): -.32029443E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1544  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62322   -14.49788   -11.80142     0.06942    -0.32129     0.12999
  in kB     -27.12831   -28.87004   -23.50051     0.13825    -0.63979     0.25885
  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.   -27.128     -28.870     -23.500       0.138      -0.640       0.259
  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)
 -----------------------------------------------------------------------------------
      2.15923      0.27530      6.57840         0.001254     -0.000187      0.001857
     -4.30451      2.23010      9.07496        -0.004226     -0.007409     -0.003265
      0.92279     -1.63309      4.82211        -0.018936      0.015078     -0.001569
     -0.05253     -1.22484      5.12662        -0.003964      0.006701     -0.001697
      0.88270     -2.06347      3.81327        -0.004598      0.003162     -0.000193
      1.27644     -2.38634      5.53583        -0.007446      0.003199      0.000382
     -1.08400      5.12793      4.80984        -0.001143      0.001657      0.000615
     -4.19225     -3.36659      7.80197        -0.000926      0.000621      0.001137
     -3.33263     -0.84818      7.90687         0.000215     -0.000164      0.001373
     -1.67852      0.09899      9.79482         0.000214      0.002142      0.000189
     -1.71526      1.33407      2.43578        -0.000328     -0.000075      0.002045
     -1.66140      1.08308      7.33297        -0.000048     -0.001094     -0.001633
     -1.00334      1.86393      4.89154         0.010028     -0.006439     -0.000051
     -0.79186      3.52305      6.94417         0.000105     -0.001074     -0.002237
     -0.74276     -1.38257      7.78007         0.000430     -0.000100      0.002230
     -0.51289     -1.06393     11.93400         0.000433     -0.000579     -0.001200
     -4.56899      1.45755      9.88113         0.002453     -0.007979      0.000234
      0.77828     -3.49525      7.71790        -0.000869     -0.001036      0.000698
      0.88039      5.52455      6.60301         0.000892     -0.000485     -0.001536
      0.80890      1.12365      3.06496         0.003156      0.002731     -0.010736
      0.87249     -1.86739      9.84288         0.002924     -0.000297     -0.000152
      0.92090      1.47288      6.68251         0.002315      0.000702      0.009598
      1.55923     -4.91552      9.81053         0.002175     -0.000460      0.000642
      1.91935     -1.10615      7.56260         0.000698     -0.002537     -0.002230
      1.91110     -0.52062      4.84684        -0.008948      0.005696     -0.000404
     -2.11276      1.01445     12.22906         0.000751     -0.000538      0.000590
     -5.83016     -1.32043      7.22077         0.000099      0.000219      0.000403
     -1.67635      5.99370      7.16890         0.001685     -0.002579      0.003126
      3.41726      1.21426      3.52517         0.001761     -0.001737      0.002355
      3.74406      0.88599      6.56496         0.001442     -0.001810     -0.001259
      4.57446      3.38132      6.99579        -0.000035     -0.000500     -0.000549
     -4.59846     -1.82680      8.15398        -0.000623      0.001016      0.001776
     -1.84757     -0.26752      8.21128         0.000359      0.000618      0.001218
     -1.84435     -0.32954     11.35869         0.000930      0.000198     -0.000647
     -0.64391      5.02705      6.36297         0.001218     -0.000900      0.000006
     -0.58844      1.96607      6.47278         0.005024     -0.002482      0.002770
     -0.54406      1.97820      3.34063         0.004867     -0.001039     -0.002857
      0.73505     -1.94127      8.23357         0.001268     -0.001252      0.000074
      0.76899     -1.94562     11.44881         0.001327     -0.000718     -0.000563
      0.92999     -4.99207      8.32051         0.002099     -0.001264      0.001650
      2.13269      0.27746      3.35626         0.000571      0.002099     -0.002550
      4.97830      1.87998      6.45413         0.001395     -0.001105      0.000357
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29447737 eV

  ML energy  without entropy=     -320.29447737  ML energy(sigma->0) =     -320.29447737

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.67483075 E(eV): -.32029448E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1545  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62270   -14.49711   -11.80071     0.06823    -0.32111     0.12956
  in kB     -27.12727   -28.86850   -23.49909     0.13587    -0.63943     0.25800
  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.   -27.127     -28.868     -23.499       0.136      -0.639       0.258
  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)
 -----------------------------------------------------------------------------------
      2.15924      0.27530      6.57842         0.001246     -0.000188      0.001854
     -4.30462      2.22989      9.07487        -0.004235     -0.007360     -0.003219
      0.92229     -1.63269      4.82207        -0.018869      0.015015     -0.001571
     -0.05295     -1.22412      5.12644        -0.003949      0.006668     -0.001689
      0.88221     -2.06314      3.81325        -0.004583      0.003152     -0.000197
      1.27564     -2.38599      5.53588        -0.007414      0.003186      0.000376
     -1.08402      5.12796      4.80985        -0.001139      0.001658      0.000615
     -4.19227     -3.36658      7.80199        -0.000930      0.000623      0.001133
     -3.33263     -0.84818      7.90690         0.000215     -0.000164      0.001365
     -1.67852      0.09903      9.79483         0.000212      0.002137      0.000185
     -1.71526      1.33407      2.43582        -0.000329     -0.000073      0.002055
     -1.66140      1.08306      7.33293        -0.000053     -0.001076     -0.001625
     -1.00314      1.86380      4.89154         0.010033     -0.006430     -0.000049
     -0.79186      3.52303      6.94413         0.000102     -0.001072     -0.002234
     -0.74275     -1.38258      7.78011         0.000432     -0.000097      0.002222
     -0.51288     -1.06394     11.93398         0.000431     -0.000575     -0.001202
     -4.56894      1.45739      9.88114         0.002427     -0.007972      0.000232
      0.77827     -3.49527      7.71791        -0.000873     -0.001038      0.000701
      0.88041      5.52454      6.60298         0.000889     -0.000482     -0.001531
      0.80896      1.12370      3.06475         0.003155      0.002736     -0.010738
      0.87255     -1.86740      9.84287         0.002924     -0.000291     -0.000155
      0.92094      1.47290      6.68270         0.002311      0.000707      0.009601
      1.55927     -4.91552      9.81054         0.002175     -0.000468      0.000641
      1.91937     -1.10620      7.56256         0.000699     -0.002540     -0.002235
      1.91093     -0.52051      4.84683        -0.008955      0.005696     -0.000406
     -2.11275      1.01444     12.22907         0.000748     -0.000536      0.000585
     -5.83016     -1.32043      7.22078         0.000095      0.000222      0.000405
     -1.67632      5.99365      7.16896         0.001681     -0.002578      0.003126
      3.41729      1.21423      3.52521         0.001758     -0.001742      0.002358
      3.74409      0.88595      6.56494         0.001436     -0.001808     -0.001260
      4.57446      3.38131      6.99578        -0.000038     -0.000498     -0.000555
     -4.59847     -1.82679      8.15400        -0.000624      0.001021      0.001773
     -1.84757     -0.26751      8.21130         0.000359      0.000619      0.001207
     -1.84434     -0.32954     11.35868         0.000926      0.000201     -0.000653
     -0.64389      5.02704      6.36297         0.001215     -0.000896      0.000008
     -0.58839      1.96604      6.47281         0.005025     -0.002476      0.002774
     -0.54400      1.97819      3.34060         0.004863     -0.001034     -0.002860
      0.73506     -1.94129      8.23358         0.001269     -0.001254      0.000069
      0.76901     -1.94563     11.44880         0.001323     -0.000713     -0.000567
      0.93001     -4.99208      8.32053         0.002092     -0.001270      0.001651
      2.13269      0.27748      3.35624         0.000561      0.002097     -0.002548
      4.97832      1.87997      6.45414         0.001388     -0.001106      0.000355
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29452669 eV

  ML energy  without entropy=     -320.29452669  ML energy(sigma->0) =     -320.29452669

      MLFF:  cpu time      0.0100: real time      0.0182
     LOOP+:  cpu time      0.0100: real time      0.0182

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.67643977 E(eV): -.32029453E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1546  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62219   -14.49634   -11.80000     0.06704    -0.32093     0.12913
  in kB     -27.12625   -28.86697   -23.49768     0.13350    -0.63907     0.25715
  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.   -27.126     -28.867     -23.498       0.133      -0.639       0.257
  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)
 -----------------------------------------------------------------------------------
      2.15926      0.27529      6.57844         0.001237     -0.000189      0.001851
     -4.30473      2.22969      9.07478        -0.004244     -0.007311     -0.003172
      0.92178     -1.63229      4.82203        -0.018804      0.014956     -0.001567
     -0.05337     -1.22340      5.12625        -0.003932      0.006633     -0.001681
      0.88172     -2.06280      3.81323        -0.004568      0.003141     -0.000204
      1.27484     -2.38565      5.53592        -0.007381      0.003172      0.000371
     -1.08405      5.12799      4.80986        -0.001134      0.001660      0.000615
     -4.19228     -3.36657      7.80201        -0.000934      0.000625      0.001130
     -3.33263     -0.84818      7.90692         0.000216     -0.000164      0.001357
     -1.67851      0.09907      9.79483         0.000210      0.002132      0.000180
     -1.71527      1.33407      2.43585        -0.000330     -0.000071      0.002064
     -1.66140      1.08304      7.33290        -0.000057     -0.001059     -0.001616
     -1.00295      1.86367      4.89153         0.010038     -0.006421     -0.000048
     -0.79186      3.52301      6.94408         0.000101     -0.001068     -0.002231
     -0.74274     -1.38258      7.78016         0.000434     -0.000094      0.002213
     -0.51287     -1.06396     11.93395         0.000429     -0.000571     -0.001204
     -4.56889      1.45723      9.88114         0.002400     -0.007964      0.000231
      0.77825     -3.49529      7.71792        -0.000876     -0.001040      0.000704
      0.88043      5.52453      6.60295         0.000887     -0.000479     -0.001525
      0.80903      1.12376      3.06454         0.003154      0.002740     -0.010739
      0.87261     -1.86740      9.84287         0.002923     -0.000285     -0.000157
      0.92099      1.47291      6.68288         0.002307      0.000711      0.009603
      1.55932     -4.91553      9.81056         0.002174     -0.000475      0.000641
      1.91938     -1.10625      7.56251         0.000700     -0.002544     -0.002239
      1.91076     -0.52040      4.84683        -0.008962      0.005695     -0.000407
     -2.11273      1.01443     12.22909         0.000746     -0.000535      0.000580
     -5.83016     -1.32043      7.22079         0.000090      0.000224      0.000407
     -1.67628      5.99360      7.16902         0.001677     -0.002577      0.003125
      3.41733      1.21420      3.52526         0.001755     -0.001747      0.002361
      3.74412      0.88592      6.56491         0.001430     -0.001805     -0.001262
      4.57446      3.38130      6.99577        -0.000040     -0.000497     -0.000562
     -4.59847     -1.82678      8.15402        -0.000626      0.001026      0.001769
     -1.84756     -0.26750      8.21131         0.000359      0.000620      0.001195
     -1.84433     -0.32954     11.35867         0.000922      0.000203     -0.000659
     -0.64388      5.02702      6.36297         0.001212     -0.000892      0.000010
     -0.58833      1.96602      6.47284         0.005027     -0.002470      0.002779
     -0.54395      1.97817      3.34057         0.004859     -0.001029     -0.002862
      0.73507     -1.94130      8.23358         0.001269     -0.001256      0.000064
      0.76902     -1.94564     11.44879         0.001320     -0.000709     -0.000571
      0.93004     -4.99209      8.32054         0.002085     -0.001275      0.001653
      2.13270      0.27751      3.35621         0.000550      0.002095     -0.002547
      4.97833      1.87996      6.45414         0.001381     -0.001107      0.000352
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29457589 eV

  ML energy  without entropy=     -320.29457589  ML energy(sigma->0) =     -320.29457589

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.67804838 E(eV): -.32029458E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1547  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62168   -14.49558   -11.79930     0.06584    -0.32075     0.12871
  in kB     -27.12524   -28.86545   -23.49628     0.13111    -0.63872     0.25630
  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.   -27.125     -28.865     -23.496       0.131      -0.639       0.256
  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)
 -----------------------------------------------------------------------------------
      2.15928      0.27529      6.57846         0.001227     -0.000191      0.001848
     -4.30484      2.22949      9.07469        -0.004253     -0.007261     -0.003125
      0.92128     -1.63188      4.82198        -0.018739      0.014898     -0.001562
     -0.05379     -1.22268      5.12607        -0.003915      0.006598     -0.001673
      0.88123     -2.06246      3.81321        -0.004553      0.003130     -0.000213
      1.27404     -2.38531      5.53596        -0.007348      0.003158      0.000365
     -1.08407      5.12802      4.80988        -0.001130      0.001662      0.000614
     -4.19230     -3.36655      7.80204        -0.000938      0.000628      0.001126
     -3.33262     -0.84819      7.90695         0.000216     -0.000164      0.001348
     -1.67851      0.09912      9.79484         0.000208      0.002128      0.000176
     -1.71528      1.33407      2.43589        -0.000332     -0.000069      0.002072
     -1.66140      1.08302      7.33287        -0.000062     -0.001044     -0.001608
     -1.00275      1.86355      4.89153         0.010043     -0.006412     -0.000046
     -0.79186      3.52299      6.94404         0.000099     -0.001065     -0.002228
     -0.74273     -1.38258      7.78020         0.000435     -0.000091      0.002203
     -0.51286     -1.06397     11.93393         0.000428     -0.000567     -0.001206
     -4.56884      1.45708      9.88115         0.002373     -0.007956      0.000229
      0.77823     -3.49531      7.71794        -0.000879     -0.001042      0.000706
      0.88045      5.52452      6.60292         0.000884     -0.000476     -0.001520
      0.80909      1.12381      3.06433         0.003152      0.002745     -0.010740
      0.87266     -1.86741      9.84287         0.002922     -0.000279     -0.000160
      0.92103      1.47292      6.68307         0.002303      0.000714      0.009604
      1.55936     -4.91554      9.81057         0.002173     -0.000482      0.000640
      1.91939     -1.10630      7.56247         0.000702     -0.002548     -0.002244
      1.91058     -0.52029      4.84682        -0.008968      0.005693     -0.000408
     -2.11271      1.01442     12.22910         0.000743     -0.000535      0.000575
     -5.83016     -1.32042      7.22079         0.000086      0.000227      0.000409
     -1.67625      5.99355      7.16908         0.001673     -0.002576      0.003125
      3.41736      1.21416      3.52530         0.001752     -0.001751      0.002364
      3.74415      0.88588      6.56489         0.001424     -0.001803     -0.001263
      4.57445      3.38129      6.99576        -0.000043     -0.000495     -0.000568
     -4.59848     -1.82677      8.15404        -0.000627      0.001032      0.001765
     -1.84756     -0.26749      8.21132         0.000359      0.000622      0.001183
     -1.84432     -0.32954     11.35867         0.000917      0.000206     -0.000665
     -0.64387      5.02701      6.36297         0.001209     -0.000889      0.000012
     -0.58828      1.96599      6.47287         0.005027     -0.002463      0.002783
     -0.54390      1.97816      3.34054         0.004855     -0.001024     -0.002863
      0.73509     -1.94131      8.23358         0.001269     -0.001258      0.000058
      0.76904     -1.94565     11.44879         0.001316     -0.000704     -0.000575
      0.93006     -4.99211      8.32056         0.002078     -0.001281      0.001655
      2.13271      0.27753      3.35618         0.000538      0.002093     -0.002545
      4.97835      1.87995      6.45415         0.001375     -0.001108      0.000350
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29462495 eV

  ML energy  without entropy=     -320.29462495  ML energy(sigma->0) =     -320.29462495

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.67965658 E(eV): -.32029462E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1548  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62118   -14.49482   -11.79861     0.06464    -0.32057     0.12828
  in kB     -27.12424   -28.86394   -23.49491     0.12871    -0.63836     0.25545
  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.   -27.124     -28.864     -23.495       0.129      -0.638       0.255
  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)
 -----------------------------------------------------------------------------------
      2.15929      0.27529      6.57848         0.001217     -0.000192      0.001845
     -4.30495      2.22929      9.07460        -0.004261     -0.007212     -0.003078
      0.92077     -1.63148      4.82194        -0.018670      0.014838     -0.001559
     -0.05422     -1.22197      5.12589        -0.003901      0.006564     -0.001664
      0.88074     -2.06213      3.81318        -0.004538      0.003119     -0.000219
      1.27325     -2.38497      5.53601        -0.007315      0.003145      0.000358
     -1.08409      5.12806      4.80989        -0.001126      0.001664      0.000614
     -4.19232     -3.36654      7.80206        -0.000942      0.000630      0.001123
     -3.33262     -0.84819      7.90698         0.000217     -0.000164      0.001340
     -1.67850      0.09916      9.79484         0.000205      0.002123      0.000171
     -1.71528      1.33406      2.43593        -0.000335     -0.000067      0.002079
     -1.66140      1.08299      7.33284        -0.000066     -0.001030     -0.001600
     -1.00255      1.86342      4.89153         0.010048     -0.006404     -0.000044
     -0.79185      3.52297      6.94399         0.000097     -0.001061     -0.002225
     -0.74273     -1.38258      7.78025         0.000437     -0.000087      0.002194
     -0.51286     -1.06398     11.93391         0.000426     -0.000563     -0.001209
     -4.56879      1.45692      9.88115         0.002346     -0.007948      0.000227
      0.77822     -3.49533      7.71795        -0.000883     -0.001045      0.000709
      0.88047      5.52451      6.60289         0.000881     -0.000473     -0.001515
      0.80915      1.12386      3.06412         0.003151      0.002750     -0.010741
      0.87272     -1.86741      9.84287         0.002921     -0.000273     -0.000163
      0.92108      1.47294      6.68326         0.002300      0.000716      0.009606
      1.55940     -4.91555      9.81058         0.002172     -0.000488      0.000640
      1.91941     -1.10635      7.56242         0.000703     -0.002552     -0.002249
      1.91040     -0.52018      4.84681        -0.008974      0.005691     -0.000409
     -2.11270      1.01441     12.22911         0.000740     -0.000534      0.000570
     -5.83016     -1.32042      7.22080         0.000081      0.000229      0.000411
     -1.67622      5.99350      7.16915         0.001669     -0.002574      0.003124
      3.41740      1.21413      3.52535         0.001749     -0.001756      0.002367
      3.74418      0.88585      6.56486         0.001419     -0.001801     -0.001265
      4.57445      3.38128      6.99575        -0.000045     -0.000494     -0.000574
     -4.59849     -1.82676      8.15406        -0.000629      0.001037      0.001761
     -1.84755     -0.26749      8.21134         0.000359      0.000625      0.001171
     -1.84431     -0.32953     11.35866         0.000913      0.000208     -0.000670
     -0.64385      5.02700      6.36297         0.001206     -0.000885      0.000014
     -0.58822      1.96596      6.47291         0.005027     -0.002456      0.002787
     -0.54384      1.97815      3.34050         0.004852     -0.001018     -0.002863
      0.73510     -1.94133      8.23358         0.001269     -0.001259      0.000053
      0.76905     -1.94566     11.44878         0.001312     -0.000699     -0.000579
      0.93009     -4.99212      8.32058         0.002070     -0.001287      0.001657
      2.13271      0.27755      3.35615         0.000527      0.002091     -0.002544
      4.97837      1.87994      6.45415         0.001369     -0.001109      0.000349
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29467390 eV

  ML energy  without entropy=     -320.29467390  ML energy(sigma->0) =     -320.29467390

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.68126435 E(eV): -.32029467E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1549  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62068   -14.49406   -11.79793     0.06343    -0.32039     0.12785
  in kB     -27.12324   -28.86244   -23.49356     0.12631    -0.63801     0.25459
  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.   -27.123     -28.862     -23.494       0.126      -0.638       0.255
  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)
 -----------------------------------------------------------------------------------
      2.15931      0.27529      6.57851         0.001207     -0.000192      0.001841
     -4.30506      2.22910      9.07451        -0.004269     -0.007162     -0.003030
      0.92027     -1.63108      4.82190        -0.018599      0.014777     -0.001560
     -0.05464     -1.22125      5.12571        -0.003888      0.006530     -0.001655
      0.88025     -2.06179      3.81316        -0.004522      0.003110     -0.000220
      1.27245     -2.38463      5.53605        -0.007282      0.003132      0.000350
     -1.08411      5.12809      4.80990        -0.001122      0.001665      0.000613
     -4.19234     -3.36653      7.80208        -0.000946      0.000633      0.001119
     -3.33261     -0.84819      7.90701         0.000218     -0.000163      0.001331
     -1.67850      0.09920      9.79484         0.000203      0.002118      0.000166
     -1.71529      1.33406      2.43598        -0.000341     -0.000065      0.002085
     -1.66140      1.08297      7.33281        -0.000070     -0.001019     -0.001592
     -1.00235      1.86329      4.89153         0.010053     -0.006395     -0.000042
     -0.79185      3.52294      6.94395         0.000096     -0.001057     -0.002222
     -0.74272     -1.38258      7.78029         0.000439     -0.000083      0.002184
     -0.51285     -1.06399     11.93388         0.000425     -0.000560     -0.001211
     -4.56874      1.45676      9.88116         0.002319     -0.007939      0.000226
      0.77820     -3.49535      7.71796        -0.000886     -0.001047      0.000712
      0.88048      5.52450      6.60286         0.000879     -0.000470     -0.001509
      0.80921      1.12392      3.06391         0.003150      0.002754     -0.010742
      0.87278     -1.86742      9.84286         0.002920     -0.000267     -0.000166
      0.92112      1.47295      6.68345         0.002298      0.000718      0.009608
      1.55945     -4.91556      9.81060         0.002171     -0.000495      0.000640
      1.91942     -1.10640      7.56238         0.000704     -0.002555     -0.002254
      1.91023     -0.52006      4.84680        -0.008980      0.005689     -0.000410
     -2.11268      1.01439     12.22912         0.000738     -0.000533      0.000566
     -5.83015     -1.32041      7.22081         0.000077      0.000232      0.000413
     -1.67618      5.99345      7.16921         0.001665     -0.002573      0.003123
      3.41743      1.21409      3.52540         0.001746     -0.001760      0.002370
      3.74421      0.88581      6.56484         0.001413     -0.001798     -0.001266
      4.57445      3.38127      6.99574        -0.000048     -0.000492     -0.000581
     -4.59849     -1.82675      8.15408        -0.000631      0.001041      0.001758
     -1.84755     -0.26748      8.21135         0.000358      0.000629      0.001159
     -1.84430     -0.32953     11.35865         0.000908      0.000210     -0.000676
     -0.64384      5.02699      6.36297         0.001203     -0.000881      0.000016
     -0.58816      1.96593      6.47294         0.005027     -0.002448      0.002791
     -0.54379      1.97814      3.34047         0.004849     -0.001012     -0.002863
      0.73512     -1.94134      8.23358         0.001269     -0.001261      0.000047
      0.76907     -1.94567     11.44877         0.001308     -0.000695     -0.000584
      0.93011     -4.99214      8.32060         0.002063     -0.001293      0.001658
      2.13272      0.27758      3.35612         0.000515      0.002089     -0.002543
      4.97838      1.87992      6.45415         0.001364     -0.001110      0.000348
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29472272 eV

  ML energy  without entropy=     -320.29472272  ML energy(sigma->0) =     -320.29472272

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.68287170 E(eV): -.32029472E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1550  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.62018   -14.49331   -11.79727     0.06222    -0.32022     0.12742
  in kB     -27.12226   -28.86095   -23.49224     0.12390    -0.63766     0.25374
  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.   -27.122     -28.861     -23.492       0.124      -0.638       0.254
  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)
 -----------------------------------------------------------------------------------
      2.15932      0.27529      6.57853         0.001197     -0.000193      0.001838
     -4.30517      2.22890      9.07442        -0.004277     -0.007112     -0.002982
      0.91976     -1.63068      4.82186        -0.018527      0.014715     -0.001564
     -0.05506     -1.22053      5.12552        -0.003876      0.006497     -0.001645
      0.87976     -2.06145      3.81314        -0.004506      0.003102     -0.000218
      1.27165     -2.38429      5.53609        -0.007250      0.003119      0.000342
     -1.08414      5.12812      4.80991        -0.001118      0.001667      0.000613
     -4.19236     -3.36652      7.80210        -0.000950      0.000636      0.001115
     -3.33261     -0.84820      7.90703         0.000218     -0.000163      0.001322
     -1.67849      0.09924      9.79485         0.000200      0.002113      0.000161
     -1.71529      1.33406      2.43602        -0.000347     -0.000064      0.002090
     -1.66140      1.08295      7.33277        -0.000074     -0.001008     -0.001584
     -1.00215      1.86316      4.89153         0.010058     -0.006386     -0.000041
     -0.79185      3.52292      6.94391         0.000094     -0.001053     -0.002219
     -0.74271     -1.38259      7.78034         0.000441     -0.000079      0.002174
     -0.51284     -1.06400     11.93386         0.000423     -0.000556     -0.001213
     -4.56869      1.45660      9.88116         0.002292     -0.007929      0.000224
      0.77818     -3.49537      7.71798        -0.000890     -0.001050      0.000714
      0.88050      5.52449      6.60283         0.000876     -0.000468     -0.001504
      0.80928      1.12397      3.06369         0.003149      0.002758     -0.010742
      0.87284     -1.86743      9.84286         0.002919     -0.000261     -0.000170
      0.92117      1.47297      6.68364         0.002297      0.000719      0.009610
      1.55949     -4.91557      9.81061         0.002171     -0.000502      0.000640
      1.91943     -1.10645      7.56234         0.000705     -0.002559     -0.002258
      1.91005     -0.51995      4.84679        -0.008986      0.005686     -0.000410
     -2.11267      1.01438     12.22914         0.000735     -0.000531      0.000563
     -5.83015     -1.32041      7.22082         0.000072      0.000234      0.000415
     -1.67615      5.99340      7.16927         0.001661     -0.002571      0.003122
      3.41747      1.21406      3.52544         0.001743     -0.001765      0.002373
      3.74424      0.88577      6.56481         0.001407     -0.001795     -0.001267
      4.57445      3.38126      6.99573        -0.000051     -0.000491     -0.000587
     -4.59850     -1.82673      8.15410        -0.000632      0.001046      0.001754
     -1.84755     -0.26747      8.21137         0.000358      0.000633      0.001147
     -1.84429     -0.32953     11.35865         0.000904      0.000212     -0.000681
     -0.64383      5.02698      6.36297         0.001200     -0.000878      0.000018
     -0.58811      1.96590      6.47297         0.005026     -0.002440      0.002795
     -0.54373      1.97813      3.34044         0.004847     -0.001006     -0.002861
      0.73513     -1.94136      8.23358         0.001268     -0.001263      0.000042
      0.76908     -1.94567     11.44877         0.001304     -0.000690     -0.000589
      0.93013     -4.99215      8.32062         0.002056     -0.001299      0.001659
      2.13273      0.27760      3.35609         0.000503      0.002087     -0.002542
      4.97840      1.87991      6.45416         0.001359     -0.001111      0.000348
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29477142 eV

  ML energy  without entropy=     -320.29477142  ML energy(sigma->0) =     -320.29477142

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.68447865 E(eV): -.32029477E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1551  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61971   -14.49257   -11.79662     0.06100    -0.32004     0.12700
  in kB     -27.12132   -28.85946   -23.49094     0.12148    -0.63731     0.25290
  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.   -27.121     -28.859     -23.491       0.121      -0.637       0.253
  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)
 -----------------------------------------------------------------------------------
      2.15934      0.27528      6.57855         0.001186     -0.000194      0.001834
     -4.30528      2.22870      9.07433        -0.004284     -0.007061     -0.002934
      0.91926     -1.63028      4.82182        -0.018457      0.014653     -0.001569
     -0.05548     -1.21982      5.12534        -0.003865      0.006463     -0.001635
      0.87927     -2.06112      3.81312        -0.004491      0.003095     -0.000216
      1.27086     -2.38395      5.53613        -0.007216      0.003106      0.000334
     -1.08416      5.12815      4.80993        -0.001113      0.001669      0.000613
     -4.19237     -3.36651      7.80213        -0.000953      0.000638      0.001112
     -3.33260     -0.84820      7.90706         0.000219     -0.000162      0.001314
     -1.67849      0.09929      9.79485         0.000198      0.002108      0.000157
     -1.71530      1.33406      2.43606        -0.000355     -0.000062      0.002093
     -1.66140      1.08293      7.33274        -0.000078     -0.000999     -0.001576
     -1.00195      1.86303      4.89153         0.010063     -0.006377     -0.000039
     -0.79185      3.52290      6.94386         0.000093     -0.001049     -0.002215
     -0.74270     -1.38259      7.78038         0.000443     -0.000074      0.002163
     -0.51283     -1.06401     11.93384         0.000422     -0.000553     -0.001215
     -4.56864      1.45644      9.88117         0.002265     -0.007920      0.000223
      0.77816     -3.49539      7.71799        -0.000894     -0.001053      0.000717
      0.88052      5.52448      6.60280         0.000873     -0.000465     -0.001499
      0.80934      1.12403      3.06348         0.003148      0.002762     -0.010743
      0.87290     -1.86743      9.84286         0.002920     -0.000255     -0.000173
      0.92121      1.47298      6.68383         0.002296      0.000720      0.009612
      1.55953     -4.91558      9.81062         0.002170     -0.000508      0.000640
      1.91945     -1.10650      7.56229         0.000706     -0.002563     -0.002263
      1.90987     -0.51984      4.84679        -0.008992      0.005683     -0.000411
     -2.11265      1.01437     12.22915         0.000732     -0.000530      0.000560
     -5.83015     -1.32041      7.22083         0.000068      0.000237      0.000417
     -1.67611      5.99335      7.16933         0.001656     -0.002570      0.003121
      3.41750      1.21402      3.52549         0.001739     -0.001769      0.002376
      3.74427      0.88574      6.56479         0.001402     -0.001793     -0.001268
      4.57445      3.38125      6.99572        -0.000053     -0.000490     -0.000594
     -4.59851     -1.82672      8.15412        -0.000633      0.001051      0.001750
     -1.84754     -0.26747      8.21138         0.000357      0.000637      0.001135
     -1.84428     -0.32953     11.35864         0.000900      0.000213     -0.000687
     -0.64381      5.02697      6.36297         0.001197     -0.000874      0.000019
     -0.58805      1.96587      6.47300         0.005024     -0.002431      0.002798
     -0.54367      1.97811      3.34041         0.004845     -0.001000     -0.002859
      0.73515     -1.94137      8.23358         0.001267     -0.001265      0.000036
      0.76910     -1.94568     11.44876         0.001301     -0.000685     -0.000594
      0.93016     -4.99216      8.32064         0.002048     -0.001306      0.001660
      2.13273      0.27762      3.35606         0.000491      0.002085     -0.002541
      4.97841      1.87990      6.45416         0.001355     -0.001113      0.000349
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29481999 eV

  ML energy  without entropy=     -320.29481999  ML energy(sigma->0) =     -320.29481999

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.68608518 E(eV): -.32029482E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1552  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61923   -14.49182   -11.79597     0.05978    -0.31987     0.12657
  in kB     -27.12036   -28.85798   -23.48966     0.11905    -0.63697     0.25205
  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.   -27.120     -28.858     -23.490       0.119      -0.637       0.252
  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)
 -----------------------------------------------------------------------------------
      2.15935      0.27528      6.57857         0.001175     -0.000195      0.001831
     -4.30539      2.22850      9.07425        -0.004291     -0.007010     -0.002886
      0.91876     -1.62987      4.82178        -0.018386      0.014594     -0.001571
     -0.05591     -1.21910      5.12516        -0.003852      0.006429     -0.001626
      0.87878     -2.06078      3.81310        -0.004475      0.003087     -0.000215
      1.27007     -2.38361      5.53617        -0.007183      0.003092      0.000326
     -1.08418      5.12819      4.80994        -0.001109      0.001670      0.000612
     -4.19239     -3.36649      7.80215        -0.000957      0.000641      0.001108
     -3.33260     -0.84820      7.90709         0.000219     -0.000162      0.001305
     -1.67848      0.09933      9.79485         0.000195      0.002102      0.000152
     -1.71531      1.33406      2.43610        -0.000363     -0.000060      0.002097
     -1.66140      1.08291      7.33271        -0.000081     -0.000991     -0.001569
     -1.00175      1.86290      4.89153         0.010067     -0.006369     -0.000037
     -0.79184      3.52288      6.94382         0.000091     -0.001045     -0.002212
     -0.74269     -1.38259      7.78043         0.000445     -0.000069      0.002153
     -0.51282     -1.06403     11.93381         0.000421     -0.000550     -0.001217
     -4.56859      1.45628      9.88117         0.002239     -0.007910      0.000222
      0.77815     -3.49542      7.71801        -0.000897     -0.001056      0.000719
      0.88054      5.52447      6.60277         0.000870     -0.000463     -0.001494
      0.80940      1.12408      3.06326         0.003147      0.002767     -0.010743
      0.87295     -1.86744      9.84285         0.002918     -0.000249     -0.000176
      0.92126      1.47299      6.68403         0.002295      0.000720      0.009614
      1.55958     -4.91558      9.81063         0.002169     -0.000515      0.000640
      1.91946     -1.10655      7.56225         0.000707     -0.002567     -0.002268
      1.90969     -0.51972      4.84678        -0.008997      0.005680     -0.000411
     -2.11264      1.01436     12.22916         0.000729     -0.000528      0.000557
     -5.83015     -1.32040      7.22083         0.000063      0.000239      0.000419
     -1.67608      5.99329      7.16940         0.001652     -0.002568      0.003119
      3.41754      1.21399      3.52554         0.001736     -0.001774      0.002378
      3.74429      0.88570      6.56476         0.001396     -0.001790     -0.001270
      4.57445      3.38124      6.99571        -0.000056     -0.000488     -0.000600
     -4.59852     -1.82671      8.15414        -0.000635      0.001056      0.001746
     -1.84754     -0.26746      8.21139         0.000357      0.000642      0.001124
     -1.84426     -0.32953     11.35863         0.000896      0.000214     -0.000692
     -0.64380      5.02696      6.36297         0.001195     -0.000870      0.000021
     -0.58799      1.96585      6.47303         0.005022     -0.002423      0.002802
     -0.54362      1.97810      3.34037         0.004844     -0.000993     -0.002857
      0.73516     -1.94138      8.23358         0.001266     -0.001266      0.000029
      0.76911     -1.94569     11.44876         0.001297     -0.000680     -0.000599
      0.93018     -4.99218      8.32066         0.002041     -0.001312      0.001661
      2.13274      0.27765      3.35603         0.000479      0.002082     -0.002540
      4.97843      1.87989      6.45417         0.001351     -0.001114      0.000349
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29486844 eV

  ML energy  without entropy=     -320.29486844  ML energy(sigma->0) =     -320.29486844

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.68769131 E(eV): -.32029487E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1553  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61876   -14.49108   -11.79533     0.05856    -0.31970     0.12615
  in kB     -27.11942   -28.85651   -23.48838     0.11661    -0.63662     0.25120
  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.   -27.119     -28.856     -23.488       0.117      -0.637       0.251
  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)
 -----------------------------------------------------------------------------------
      2.15936      0.27528      6.57859         0.001165     -0.000196      0.001827
     -4.30551      2.22831      9.07416        -0.004298     -0.006959     -0.002838
      0.91825     -1.62947      4.82173        -0.018316      0.014536     -0.001570
     -0.05633     -1.21839      5.12498        -0.003837      0.006394     -0.001617
      0.87829     -2.06044      3.81308        -0.004459      0.003077     -0.000217
      1.26927     -2.38327      5.53621        -0.007149      0.003079      0.000318
     -1.08421      5.12822      4.80995        -0.001105      0.001672      0.000612
     -4.19241     -3.36648      7.80217        -0.000960      0.000643      0.001105
     -3.33260     -0.84821      7.90712         0.000220     -0.000161      0.001296
     -1.67848      0.09937      9.79486         0.000192      0.002097      0.000148
     -1.71531      1.33406      2.43614        -0.000371     -0.000058      0.002100
     -1.66140      1.08289      7.33268        -0.000084     -0.000983     -0.001563
     -1.00155      1.86278      4.89153         0.010071     -0.006360     -0.000035
     -0.79184      3.52286      6.94377         0.000090     -0.001041     -0.002208
     -0.74268     -1.38259      7.78047         0.000447     -0.000064      0.002142
     -0.51281     -1.06404     11.93379         0.000420     -0.000547     -0.001220
     -4.56854      1.45612      9.88118         0.002212     -0.007900      0.000221
      0.77813     -3.49544      7.71802        -0.000901     -0.001058      0.000722
      0.88055      5.52446      6.60274         0.000867     -0.000460     -0.001489
      0.80947      1.12414      3.06305         0.003146      0.002771     -0.010743
      0.87301     -1.86744      9.84285         0.002917     -0.000244     -0.000180
      0.92131      1.47301      6.68422         0.002294      0.000721      0.009616
      1.55962     -4.91559      9.81065         0.002169     -0.000521      0.000640
      1.91948     -1.10660      7.56220         0.000708     -0.002571     -0.002273
      1.90951     -0.51961      4.84677        -0.009002      0.005676     -0.000412
     -2.11262      1.01435     12.22917         0.000726     -0.000527      0.000555
     -5.83015     -1.32040      7.22084         0.000059      0.000241      0.000421
     -1.67605      5.99324      7.16946         0.001647     -0.002566      0.003118
      3.41757      1.21395      3.52558         0.001732     -0.001778      0.002381
      3.74432      0.88566      6.56474         0.001389     -0.001787     -0.001271
      4.57445      3.38123      6.99570        -0.000059     -0.000487     -0.000607
     -4.59852     -1.82670      8.15416        -0.000636      0.001062      0.001741
     -1.84753     -0.26745      8.21141         0.000356      0.000646      0.001112
     -1.84425     -0.32952     11.35862         0.000892      0.000215     -0.000698
     -0.64378      5.02695      6.36297         0.001192     -0.000866      0.000022
     -0.58793      1.96582      6.47306         0.005020     -0.002414      0.002805
     -0.54356      1.97809      3.34034         0.004842     -0.000986     -0.002855
      0.73517     -1.94140      8.23358         0.001265     -0.001268      0.000023
      0.76913     -1.94570     11.44875         0.001293     -0.000675     -0.000604
      0.93020     -4.99219      8.32068         0.002035     -0.001319      0.001662
      2.13275      0.27767      3.35600         0.000468      0.002080     -0.002539
      4.97845      1.87987      6.45417         0.001346     -0.001116      0.000350
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29491676 eV

  ML energy  without entropy=     -320.29491676  ML energy(sigma->0) =     -320.29491676

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.68929702 E(eV): -.32029492E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1554  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61829   -14.49034   -11.79470     0.05733    -0.31953     0.12573
  in kB     -27.11849   -28.85504   -23.48712     0.11416    -0.63628     0.25036
  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.   -27.118     -28.855     -23.487       0.114      -0.636       0.250
  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)
 -----------------------------------------------------------------------------------
      2.15938      0.27528      6.57862         0.001154     -0.000197      0.001823
     -4.30562      2.22811      9.07407        -0.004305     -0.006907     -0.002789
      0.91775     -1.62907      4.82169        -0.018247      0.014481     -0.001565
     -0.05675     -1.21768      5.12480        -0.003822      0.006359     -0.001608
      0.87780     -2.06011      3.81305        -0.004443      0.003067     -0.000221
      1.26848     -2.38293      5.53625        -0.007116      0.003065      0.000310
     -1.08423      5.12825      4.80996        -0.001101      0.001674      0.000611
     -4.19243     -3.36647      7.80220        -0.000964      0.000645      0.001101
     -3.33259     -0.84821      7.90714         0.000220     -0.000160      0.001286
     -1.67848      0.09942      9.79486         0.000190      0.002092      0.000144
     -1.71532      1.33406      2.43618        -0.000378     -0.000056      0.002104
     -1.66140      1.08286      7.33264        -0.000086     -0.000975     -0.001558
     -1.00135      1.86265      4.89153         0.010075     -0.006351     -0.000033
     -0.79184      3.52284      6.94373         0.000089     -0.001037     -0.002205
     -0.74267     -1.38259      7.78052         0.000449     -0.000059      0.002131
     -0.51280     -1.06405     11.93376         0.000418     -0.000543     -0.001222
     -4.56849      1.45596      9.88118         0.002185     -0.007890      0.000220
      0.77811     -3.49546      7.71803        -0.000905     -0.001061      0.000725
      0.88057      5.52445      6.60270         0.000864     -0.000458     -0.001484
      0.80953      1.12419      3.06283         0.003144      0.002775     -0.010743
      0.87307     -1.86745      9.84285         0.002915     -0.000238     -0.000183
      0.92135      1.47302      6.68441         0.002293      0.000721      0.009618
      1.55966     -4.91560      9.81066         0.002168     -0.000527      0.000639
      1.91949     -1.10665      7.56216         0.000709     -0.002575     -0.002279
      1.90933     -0.51949      4.84676        -0.009006      0.005673     -0.000412
     -2.11261      1.01434     12.22918         0.000723     -0.000525      0.000553
     -5.83014     -1.32039      7.22085         0.000055      0.000244      0.000423
     -1.67601      5.99319      7.16952         0.001643     -0.002565      0.003116
      3.41761      1.21392      3.52563         0.001727     -0.001782      0.002384
      3.74435      0.88563      6.56471         0.001383     -0.001785     -0.001272
      4.57445      3.38122      6.99569        -0.000061     -0.000485     -0.000614
     -4.59853     -1.82669      8.15418        -0.000637      0.001067      0.001737
     -1.84753     -0.26744      8.21142         0.000355      0.000649      0.001102
     -1.84424     -0.32952     11.35862         0.000888      0.000217     -0.000703
     -0.64377      5.02694      6.36297         0.001189     -0.000862      0.000023
     -0.58788      1.96579      6.47309         0.005018     -0.002406      0.002809
     -0.54351      1.97808      3.34031         0.004839     -0.000980     -0.002852
      0.73519     -1.94141      8.23358         0.001263     -0.001269      0.000016
      0.76914     -1.94571     11.44874         0.001290     -0.000671     -0.000609
      0.93023     -4.99221      8.32069         0.002028     -0.001325      0.001664
      2.13275      0.27770      3.35598         0.000456      0.002077     -0.002537
      4.97846      1.87986      6.45417         0.001341     -0.001117      0.000351
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29496495 eV

  ML energy  without entropy=     -320.29496495  ML energy(sigma->0) =     -320.29496495

      MLFF:  cpu time      0.0102: real time      0.0157
     LOOP+:  cpu time      0.0102: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.69090231 E(eV): -.32029496E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1555  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61785   -14.48961   -11.79408     0.05609    -0.31936     0.12530
  in kB     -27.11761   -28.85358   -23.48589     0.11169    -0.63595     0.24951
  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.   -27.117     -28.853     -23.486       0.112      -0.636       0.250
  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)
 -----------------------------------------------------------------------------------
      2.15939      0.27527      6.57864         0.001144     -0.000198      0.001819
     -4.30574      2.22792      9.07399        -0.004311     -0.006855     -0.002740
      0.91724     -1.62867      4.82165        -0.018178      0.014424     -0.001560
     -0.05717     -1.21697      5.12462        -0.003806      0.006324     -0.001598
      0.87731     -2.05977      3.81303        -0.004427      0.003056     -0.000226
      1.26769     -2.38259      5.53629        -0.007079      0.003052      0.000304
     -1.08425      5.12829      4.80998        -0.001097      0.001676      0.000611
     -4.19245     -3.36646      7.80222        -0.000967      0.000647      0.001098
     -3.33259     -0.84821      7.90717         0.000221     -0.000159      0.001277
     -1.67847      0.09946      9.79487         0.000187      0.002087      0.000140
     -1.71533      1.33405      2.43622        -0.000384     -0.000054      0.002109
     -1.66141      1.08284      7.33261        -0.000087     -0.000968     -0.001554
     -1.00115      1.86252      4.89153         0.010079     -0.006342     -0.000031
     -0.79184      3.52282      6.94368         0.000088     -0.001033     -0.002201
     -0.74267     -1.38260      7.78056         0.000451     -0.000053      0.002120
     -0.51280     -1.06406     11.93374         0.000417     -0.000540     -0.001224
     -4.56844      1.45580      9.88119         0.002158     -0.007879      0.000219
      0.77809     -3.49548      7.71805        -0.000909     -0.001064      0.000728
      0.88059      5.52444      6.60267         0.000861     -0.000456     -0.001479
      0.80959      1.12425      3.06261         0.003141      0.002779     -0.010743
      0.87313     -1.86746      9.84284         0.002913     -0.000232     -0.000187
      0.92140      1.47304      6.68461         0.002291      0.000721      0.009619
      1.55971     -4.91561      9.81067         0.002167     -0.000533      0.000639
      1.91950     -1.10670      7.56211         0.000710     -0.002579     -0.002284
      1.90915     -0.51938      4.84675        -0.009010      0.005670     -0.000413
     -2.11259      1.01433     12.22920         0.000720     -0.000524      0.000551
     -5.83014     -1.32039      7.22086         0.000050      0.000246      0.000425
     -1.67598      5.99314      7.16958         0.001638     -0.002563      0.003114
      3.41764      1.21388      3.52568         0.001723     -0.001787      0.002386
      3.74438      0.88559      6.56469         0.001377     -0.001782     -0.001273
      4.57445      3.38121      6.99568        -0.000064     -0.000483     -0.000621
     -4.59854     -1.82668      8.15420        -0.000638      0.001073      0.001732
     -1.84753     -0.26744      8.21144         0.000354      0.000652      0.001091
     -1.84423     -0.32952     11.35861         0.000884      0.000218     -0.000708
     -0.64376      5.02693      6.36297         0.001186     -0.000857      0.000024
     -0.58782      1.96576      6.47313         0.005016     -0.002398      0.002813
     -0.54345      1.97807      3.34028         0.004834     -0.000975     -0.002851
      0.73520     -1.94143      8.23358         0.001261     -0.001271      0.000009
      0.76916     -1.94571     11.44874         0.001287     -0.000666     -0.000615
      0.93025     -4.99222      8.32071         0.002021     -0.001332      0.001665
      2.13276      0.27772      3.35595         0.000445      0.002074     -0.002536
      4.97848      1.87985      6.45418         0.001336     -0.001118      0.000351
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29501302 eV

  ML energy  without entropy=     -320.29501302  ML energy(sigma->0) =     -320.29501302

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.69250718 E(eV): -.32029501E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1556  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61740   -14.48888   -11.79347     0.05485    -0.31919     0.12487
  in kB     -27.11672   -28.85212   -23.48467     0.10922    -0.63561     0.24866
  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.   -27.117     -28.852     -23.485       0.109      -0.636       0.249
  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)
 -----------------------------------------------------------------------------------
      2.15941      0.27527      6.57866         0.001134     -0.000199      0.001815
     -4.30585      2.22772      9.07391        -0.004317     -0.006804     -0.002692
      0.91674     -1.62827      4.82161        -0.018107      0.014366     -0.001556
     -0.05759     -1.21626      5.12444        -0.003792      0.006290     -0.001588
      0.87682     -2.05943      3.81301        -0.004411      0.003047     -0.000229
      1.26690     -2.38225      5.53633        -0.007046      0.003039      0.000296
     -1.08427      5.12832      4.80999        -0.001093      0.001677      0.000610
     -4.19247     -3.36644      7.80224        -0.000971      0.000649      0.001095
     -3.33258     -0.84822      7.90720         0.000221     -0.000158      0.001268
     -1.67847      0.09950      9.79487         0.000184      0.002082      0.000137
     -1.71533      1.33405      2.43626        -0.000389     -0.000052      0.002114
     -1.66141      1.08282      7.33258        -0.000089     -0.000960     -0.001551
     -1.00094      1.86239      4.89152         0.010082     -0.006333     -0.000028
     -0.79184      3.52279      6.94364         0.000087     -0.001030     -0.002197
     -0.74266     -1.38260      7.78060         0.000453     -0.000047      0.002110
     -0.51279     -1.06407     11.93371         0.000415     -0.000537     -0.001226
     -4.56840      1.45564      9.88119         0.002131     -0.007867      0.000219
      0.77808     -3.49550      7.71806        -0.000913     -0.001067      0.000730
      0.88061      5.52443      6.60264         0.000859     -0.000453     -0.001475
      0.80966      1.12430      3.06240         0.003139      0.002784     -0.010742
      0.87319     -1.86746      9.84284         0.002911     -0.000226     -0.000190
      0.92145      1.47305      6.68480         0.002288      0.000722      0.009621
      1.55975     -4.91562      9.81069         0.002166     -0.000539      0.000639
      1.91952     -1.10676      7.56207         0.000711     -0.002583     -0.002289
      1.90897     -0.51926      4.84675        -0.009014      0.005668     -0.000414
     -2.11258      1.01432     12.22921         0.000717     -0.000523      0.000548
     -5.83014     -1.32038      7.22087         0.000046      0.000248      0.000427
     -1.67595      5.99309      7.16965         0.001634     -0.002561      0.003112
      3.41768      1.21385      3.52573         0.001718     -0.001791      0.002388
      3.74441      0.88556      6.56466         0.001370     -0.001779     -0.001274
      4.57445      3.38120      6.99566        -0.000067     -0.000481     -0.000627
     -4.59855     -1.82666      8.15422        -0.000639      0.001079      0.001728
     -1.84752     -0.26743      8.21145         0.000353      0.000654      0.001081
     -1.84422     -0.32952     11.35860         0.000880      0.000219     -0.000713
     -0.64374      5.02692      6.36297         0.001183     -0.000852      0.000024
     -0.58776      1.96573      6.47316         0.005014     -0.002390      0.002816
     -0.54340      1.97806      3.34024         0.004831     -0.000969     -0.002850
      0.73522     -1.94144      8.23358         0.001259     -0.001272      0.000001
      0.76918     -1.94572     11.44873         0.001284     -0.000662     -0.000621
      0.93028     -4.99224      8.32073         0.002014     -0.001338      0.001667
      2.13277      0.27774      3.35592         0.000434      0.002071     -0.002534
      4.97849      1.87983      6.45418         0.001330     -0.001120      0.000351
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29506097 eV

  ML energy  without entropy=     -320.29506097  ML energy(sigma->0) =     -320.29506097

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.69411161 E(eV): -.32029506E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1557  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61694   -14.48805   -11.79264     0.05364    -0.31888     0.12451
  in kB     -27.11580   -28.85047   -23.48303     0.10682    -0.63499     0.24794
  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.   -27.116     -28.850     -23.483       0.107      -0.635       0.248
  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)
 -----------------------------------------------------------------------------------
      2.15942      0.27527      6.57868         0.001125     -0.000201      0.001812
     -4.30597      2.22753      9.07383        -0.004337     -0.006788     -0.002697
      0.91623     -1.62787      4.82157        -0.018034      0.014305     -0.001556
     -0.05802     -1.21555      5.12426        -0.003779      0.006256     -0.001578
      0.87632     -2.05909      3.81298        -0.004395      0.003038     -0.000231
      1.26611     -2.38191      5.53636        -0.007012      0.003025      0.000289
     -1.08430      5.12836      4.81000        -0.001089      0.001679      0.000609
     -4.19249     -3.36643      7.80226        -0.000974      0.000650      0.001092
     -3.33258     -0.84822      7.90723         0.000221     -0.000157      0.001259
     -1.67846      0.09955      9.79487         0.000181      0.002077      0.000133
     -1.71534      1.33405      2.43631        -0.000393     -0.000049      0.002120
     -1.66141      1.08280      7.33255        -0.000090     -0.000953     -0.001549
     -1.00074      1.86226      4.89152         0.010085     -0.006324     -0.000026
     -0.79183      3.52277      6.94359         0.000085     -0.001026     -0.002193
     -0.74265     -1.38260      7.78065         0.000455     -0.000041      0.002099
     -0.51278     -1.06408     11.93369         0.000414     -0.000534     -0.001229
     -4.56835      1.45548      9.88119         0.002104     -0.007855      0.000218
      0.77806     -3.49552      7.71808        -0.000917     -0.001070      0.000733
      0.88063      5.52442      6.60261         0.000856     -0.000451     -0.001470
      0.80972      1.12436      3.06218         0.003136      0.002788     -0.010742
      0.87325     -1.86747      9.84284         0.002909     -0.000220     -0.000194
      0.92149      1.47306      6.68500         0.002285      0.000723      0.009622
      1.55980     -4.91563      9.81070         0.002165     -0.000545      0.000638
      1.91953     -1.10681      7.56202         0.000712     -0.002588     -0.002294
      1.90879     -0.51915      4.84674        -0.009017      0.005666     -0.000415
     -2.11256      1.01431     12.22922         0.000714     -0.000522      0.000546
     -5.83014     -1.32038      7.22087         0.000041      0.000251      0.000429
     -1.67591      5.99303      7.16971         0.001629     -0.002559      0.003110
      3.41771      1.21381      3.52578         0.001714     -0.001795      0.002391
      3.74444      0.88552      6.56463         0.001364     -0.001777     -0.001275
      4.57445      3.38119      6.99565        -0.000071     -0.000478     -0.000634
     -4.59855     -1.82665      8.15424        -0.000639      0.001085      0.001723
     -1.84752     -0.26742      8.21146         0.000352      0.000656      0.001071
     -1.84421     -0.32951     11.35859         0.000876      0.000220     -0.000718
     -0.64373      5.02691      6.36297         0.001180     -0.000847      0.000025
     -0.58770      1.96570      6.47319         0.005013     -0.002383      0.002820
     -0.54334      1.97804      3.34021         0.004827     -0.000964     -0.002848
      0.73523     -1.94146      8.23359         0.001271     -0.001238      0.000048
      0.76919     -1.94573     11.44872         0.001280     -0.000658     -0.000627
      0.93030     -4.99225      8.32075         0.002007     -0.001344      0.001669
      2.13277      0.27777      3.35589         0.000422      0.002068     -0.002532
      4.97851      1.87982      6.45419         0.001324     -0.001121      0.000351
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29510879 eV

  ML energy  without entropy=     -320.29510879  ML energy(sigma->0) =     -320.29510879

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.69571562 E(eV): -.32029511E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1558  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61651   -14.48733   -11.79205     0.05239    -0.31871     0.12409
  in kB     -27.11494   -28.84903   -23.48184     0.10433    -0.63466     0.24710
  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.   -27.115     -28.849     -23.482       0.104      -0.635       0.247
  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)
 -----------------------------------------------------------------------------------
      2.15944      0.27527      6.57871         0.001115     -0.000203      0.001808
     -4.30608      2.22733      9.07375        -0.004344     -0.006738     -0.002645
      0.91573     -1.62747      4.82152        -0.017962      0.014243     -0.001557
     -0.05844     -1.21484      5.12408        -0.003766      0.006223     -0.001567
      0.87583     -2.05875      3.81296        -0.004379      0.003030     -0.000230
      1.26532     -2.38157      5.53640        -0.006978      0.003012      0.000281
     -1.08432      5.12839      4.81001        -0.001085      0.001680      0.000609
     -4.19251     -3.36642      7.80229        -0.000978      0.000652      0.001088
     -3.33257     -0.84822      7.90725         0.000221     -0.000156      0.001250
     -1.67846      0.09959      9.79488         0.000178      0.002072      0.000130
     -1.71535      1.33405      2.43635        -0.000397     -0.000047      0.002126
     -1.66141      1.08278      7.33251        -0.000091     -0.000946     -0.001547
     -1.00053      1.86213      4.89152         0.010088     -0.006315     -0.000025
     -0.79183      3.52275      6.94355         0.000084     -0.001023     -0.002189
     -0.74264     -1.38260      7.78069         0.000458     -0.000035      0.002088
     -0.51277     -1.06409     11.93366         0.000412     -0.000531     -0.001231
     -4.56830      1.45532      9.88120         0.002078     -0.007841      0.000215
      0.77804     -3.49554      7.71809        -0.000922     -0.001071      0.000736
      0.88064      5.52441      6.60258         0.000854     -0.000449     -0.001465
      0.80979      1.12442      3.06196         0.003134      0.002792     -0.010741
      0.87331     -1.86747      9.84283         0.002907     -0.000213     -0.000196
      0.92154      1.47308      6.68519         0.002281      0.000724      0.009624
      1.55984     -4.91564      9.81071         0.002164     -0.000551      0.000638
      1.91955     -1.10686      7.56197         0.000713     -0.002592     -0.002299
      1.90860     -0.51903      4.84673        -0.009020      0.005665     -0.000416
     -2.11255      1.01430     12.22923         0.000712     -0.000521      0.000543
     -5.83014     -1.32037      7.22088         0.000037      0.000253      0.000431
     -1.67588      5.99298      7.16977         0.001625     -0.002557      0.003107
      3.41775      1.21378      3.52582         0.001709     -0.001800      0.002393
      3.74447      0.88548      6.56461         0.001357     -0.001774     -0.001276
      4.57445      3.38118      6.99564        -0.000074     -0.000476     -0.000641
     -4.59856     -1.82664      8.15426        -0.000640      0.001091      0.001718
     -1.84751     -0.26742      8.21148         0.000351      0.000657      0.001062
     -1.84420     -0.32951     11.35858         0.000872      0.000221     -0.000722
     -0.64371      5.02690      6.36297         0.001177     -0.000842      0.000025
     -0.58764      1.96568      6.47322         0.005012     -0.002375      0.002824
     -0.54328      1.97803      3.34018         0.004822     -0.000958     -0.002846
      0.73525     -1.94147      8.23359         0.001268     -0.001242      0.000037
      0.76921     -1.94574     11.44871         0.001277     -0.000654     -0.000632
      0.93032     -4.99227      8.32077         0.002000     -0.001349      0.001671
      2.13278      0.27779      3.35586         0.000411      0.002065     -0.002530
      4.97853      1.87981      6.45419         0.001317     -0.001122      0.000351
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29515649 eV

  ML energy  without entropy=     -320.29515649  ML energy(sigma->0) =     -320.29515649

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.69731923 E(eV): -.32029516E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1559  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61608   -14.48661   -11.79146     0.05114    -0.31855     0.12367
  in kB     -27.11408   -28.84759   -23.48067     0.10183    -0.63433     0.24626
  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.   -27.114     -28.847     -23.481       0.102      -0.634       0.246
  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)
 -----------------------------------------------------------------------------------
      2.15945      0.27526      6.57873         0.001105     -0.000205      0.001804
     -4.30620      2.22714      9.07367        -0.004350     -0.006688     -0.002593
      0.91523     -1.62707      4.82148        -0.017889      0.014180     -0.001558
     -0.05886     -1.21414      5.12390        -0.003752      0.006190     -0.001556
      0.87534     -2.05842      3.81294        -0.004363      0.003022     -0.000230
      1.26453     -2.38123      5.53644        -0.006944      0.002998      0.000275
     -1.08434      5.12842      4.81003        -0.001081      0.001682      0.000608
     -4.19253     -3.36640      7.80231        -0.000981      0.000654      0.001085
     -3.33257     -0.84823      7.90728         0.000221     -0.000155      0.001240
     -1.67846      0.09963      9.79488         0.000174      0.002067      0.000126
     -1.71536      1.33405      2.43639        -0.000400     -0.000045      0.002132
     -1.66141      1.08276      7.33248        -0.000091     -0.000939     -0.001546
     -1.00033      1.86200      4.89152         0.010091     -0.006305     -0.000023
     -0.79183      3.52273      6.94350         0.000083     -0.001019     -0.002184
     -0.74263     -1.38260      7.78074         0.000461     -0.000029      0.002078
     -0.51276     -1.06411     11.93364         0.000411     -0.000528     -0.001234
     -4.56826      1.45515      9.88120         0.002052     -0.007825      0.000211
      0.77802     -3.49556      7.71811        -0.000926     -0.001071      0.000740
      0.88066      5.52440      6.60255         0.000851     -0.000446     -0.001460
      0.80985      1.12447      3.06174         0.003131      0.002795     -0.010739
      0.87337     -1.86748      9.84283         0.002905     -0.000207     -0.000196
      0.92159      1.47309      6.68539         0.002277      0.000725      0.009625
      1.55989     -4.91565      9.81072         0.002163     -0.000556      0.000638
      1.91956     -1.10691      7.56193         0.000714     -0.002596     -0.002305
      1.90842     -0.51891      4.84672        -0.009022      0.005664     -0.000416
     -2.11253      1.01428     12.22924         0.000709     -0.000521      0.000541
     -5.83014     -1.32037      7.22089         0.000032      0.000255      0.000432
     -1.67584      5.99293      7.16984         0.001620     -0.002555      0.003105
      3.41778      1.21374      3.52587         0.001704     -0.001804      0.002395
      3.74450      0.88545      6.56458         0.001350     -0.001771     -0.001277
      4.57445      3.38117      6.99563        -0.000077     -0.000474     -0.000648
     -4.59857     -1.82663      8.15428        -0.000640      0.001096      0.001713
     -1.84751     -0.26741      8.21149         0.000350      0.000658      0.001052
     -1.84419     -0.32951     11.35858         0.000867      0.000222     -0.000726
     -0.64370      5.02689      6.36298         0.001174     -0.000837      0.000025
     -0.58759      1.96565      6.47326         0.005012     -0.002368      0.002828
     -0.54323      1.97802      3.34014         0.004818     -0.000952     -0.002845
      0.73526     -1.94149      8.23359         0.001264     -0.001247      0.000023
      0.76922     -1.94575     11.44871         0.001274     -0.000650     -0.000637
      0.93035     -4.99228      8.32079         0.001993     -0.001354      0.001673
      2.13278      0.27782      3.35583         0.000399      0.002062     -0.002528
      4.97854      1.87980      6.45419         0.001310     -0.001122      0.000351
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29520407 eV

  ML energy  without entropy=     -320.29520407  ML energy(sigma->0) =     -320.29520407

      MLFF:  cpu time      0.0102: real time      0.0170
     LOOP+:  cpu time      0.0102: real time      0.0170

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.69892243 E(eV): -.32029520E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1560  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61566   -14.48589   -11.79087     0.04988    -0.31838     0.12325
  in kB     -27.11325   -28.84616   -23.47950     0.09933    -0.63401     0.24543
  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.   -27.113     -28.846     -23.479       0.099      -0.634       0.245
  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)
 -----------------------------------------------------------------------------------
      2.15947      0.27526      6.57875         0.001096     -0.000207      0.001800
     -4.30632      2.22695      9.07359        -0.004356     -0.006637     -0.002543
      0.91472     -1.62667      4.82144        -0.017818      0.014118     -0.001558
     -0.05928     -1.21343      5.12373        -0.003738      0.006157     -0.001546
      0.87485     -2.05808      3.81291        -0.004347      0.003013     -0.000230
      1.26374     -2.38089      5.53647        -0.006910      0.002985      0.000268
     -1.08437      5.12846      4.81004        -0.001077      0.001684      0.000607
     -4.19255     -3.36639      7.80233        -0.000984      0.000656      0.001082
     -3.33257     -0.84823      7.90731         0.000221     -0.000153      0.001231
     -1.67845      0.09967      9.79488         0.000171      0.002062      0.000122
     -1.71536      1.33405      2.43644        -0.000404     -0.000042      0.002138
     -1.66141      1.08274      7.33245        -0.000093     -0.000933     -0.001545
     -1.00012      1.86186      4.89152         0.010093     -0.006296     -0.000021
     -0.79183      3.52271      6.94345         0.000082     -0.001016     -0.002180
     -0.74262     -1.38260      7.78078         0.000464     -0.000023      0.002067
     -0.51275     -1.06412     11.93361         0.000410     -0.000525     -0.001236
     -4.56821      1.45499      9.88121         0.002025     -0.007811      0.000210
      0.77800     -3.49559      7.71812        -0.000930     -0.001070      0.000745
      0.88068      5.52439      6.60252         0.000849     -0.000444     -0.001456
      0.80992      1.12453      3.06152         0.003129      0.002799     -0.010738
      0.87343     -1.86748      9.84283         0.002904     -0.000200     -0.000196
      0.92164      1.47311      6.68559         0.002274      0.000725      0.009627
      1.55993     -4.91566      9.81074         0.002162     -0.000562      0.000639
      1.91958     -1.10697      7.56188         0.000716     -0.002600     -0.002310
      1.90823     -0.51880      4.84671        -0.009024      0.005663     -0.000417
     -2.11252      1.01427     12.22925         0.000707     -0.000521      0.000538
     -5.83013     -1.32036      7.22090         0.000028      0.000257      0.000434
     -1.67581      5.99288      7.16990         0.001615     -0.002553      0.003102
      3.41782      1.21370      3.52592         0.001700     -0.001808      0.002398
      3.74452      0.88541      6.56456         0.001344     -0.001768     -0.001278
      4.57444      3.38116      6.99561        -0.000081     -0.000472     -0.000654
     -4.59857     -1.82662      8.15430        -0.000641      0.001102      0.001708
     -1.84751     -0.26740      8.21150         0.000349      0.000659      0.001043
     -1.84418     -0.32951     11.35857         0.000863      0.000224     -0.000730
     -0.64369      5.02688      6.36298         0.001170     -0.000833      0.000026
     -0.58753      1.96562      6.47329         0.005011     -0.002361      0.002831
     -0.54317      1.97801      3.34011         0.004813     -0.000947     -0.002843
      0.73528     -1.94150      8.23359         0.001259     -0.001253      0.000007
      0.76924     -1.94576     11.44870         0.001271     -0.000646     -0.000642
      0.93037     -4.99230      8.32081         0.001985     -0.001359      0.001675
      2.13279      0.27784      3.35580         0.000387      0.002059     -0.002526
      4.97856      1.87978      6.45420         0.001302     -0.001123      0.000350
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29525153 eV

  ML energy  without entropy=     -320.29525153  ML energy(sigma->0) =     -320.29525153

      MLFF:  cpu time      0.0104: real time      0.0137
     LOOP+:  cpu time      0.0104: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.70052520 E(eV): -.32029525E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1561  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61526   -14.48517   -11.79030     0.04862    -0.31822     0.12284
  in kB     -27.11246   -28.84473   -23.47836     0.09681    -0.63367     0.24462
  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.   -27.112     -28.845     -23.478       0.097      -0.634       0.245
  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)
 -----------------------------------------------------------------------------------
      2.15948      0.27526      6.57877         0.001086     -0.000209      0.001796
     -4.30644      2.22676      9.07351        -0.004360     -0.006583     -0.002496
      0.91422     -1.62627      4.82139        -0.017747      0.014057     -0.001555
     -0.05971     -1.21273      5.12355        -0.003722      0.006123     -0.001535
      0.87436     -2.05774      3.81289        -0.004331      0.003004     -0.000233
      1.26295     -2.38055      5.53651        -0.006879      0.002970      0.000264
     -1.08439      5.12849      4.81005        -0.001072      0.001685      0.000606
     -4.19257     -3.36638      7.80235        -0.000988      0.000659      0.001079
     -3.33256     -0.84823      7.90733         0.000221     -0.000152      0.001222
     -1.67845      0.09972      9.79489         0.000168      0.002057      0.000119
     -1.71537      1.33405      2.43648        -0.000408     -0.000040      0.002144
     -1.66141      1.08272      7.33242        -0.000094     -0.000927     -0.001544
     -0.99991      1.86173      4.89152         0.010098     -0.006285     -0.000021
     -0.79183      3.52269      6.94341         0.000081     -0.001012     -0.002176
     -0.74261     -1.38260      7.78083         0.000467     -0.000017      0.002057
     -0.51274     -1.06413     11.93359         0.000408     -0.000523     -0.001239
     -4.56816      1.45483      9.88121         0.001998     -0.007799      0.000211
      0.77798     -3.49561      7.71814        -0.000935     -0.001070      0.000749
      0.88070      5.52438      6.60249         0.000846     -0.000442     -0.001451
      0.80998      1.12459      3.06129         0.003126      0.002802     -0.010736
      0.87349     -1.86749      9.84282         0.002902     -0.000193     -0.000197
      0.92168      1.47312      6.68579         0.002270      0.000726      0.009628
      1.55997     -4.91568      9.81075         0.002161     -0.000568      0.000639
      1.91959     -1.10702      7.56183         0.000717     -0.002604     -0.002315
      1.90805     -0.51868      4.84670        -0.009025      0.005662     -0.000418
     -2.11250      1.01426     12.22927         0.000705     -0.000520      0.000536
     -5.83013     -1.32036      7.22091         0.000023      0.000260      0.000435
     -1.67578      5.99282      7.16997         0.001611     -0.002550      0.003099
      3.41786      1.21367      3.52597         0.001696     -0.001811      0.002400
      3.74455      0.88537      6.56453         0.001337     -0.001764     -0.001279
      4.57444      3.38115      6.99560        -0.000084     -0.000470     -0.000661
     -4.59858     -1.82660      8.15432        -0.000641      0.001107      0.001703
     -1.84750     -0.26739      8.21152         0.000348      0.000660      0.001033
     -1.84417     -0.32950     11.35856         0.000859      0.000225     -0.000733
     -0.64367      5.02687      6.36298         0.001167     -0.000828      0.000026
     -0.58747      1.96559      6.47332         0.005011     -0.002354      0.002834
     -0.54311      1.97800      3.34008         0.004808     -0.000941     -0.002841
      0.73529     -1.94152      8.23359         0.001255     -0.001260     -0.000008
      0.76925     -1.94576     11.44869         0.001268     -0.000642     -0.000646
      0.93040     -4.99231      8.32083         0.001978     -0.001363      0.001677
      2.13279      0.27787      3.35577         0.000375      0.002056     -0.002524
      4.97857      1.87977      6.45420         0.001295     -0.001124      0.000350
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29529886 eV

  ML energy  without entropy=     -320.29529886  ML energy(sigma->0) =     -320.29529886

      MLFF:  cpu time      0.0114: real time      0.0119
     LOOP+:  cpu time      0.0114: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.70212756 E(eV): -.32029530E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1562  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61486   -14.48445   -11.78972     0.04735    -0.31806     0.12243
  in kB     -27.11165   -28.84330   -23.47720     0.09430    -0.63335     0.24379
  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.   -27.111     -28.843     -23.477       0.094      -0.633       0.244
  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)
 -----------------------------------------------------------------------------------
      2.15949      0.27526      6.57879         0.001076     -0.000211      0.001792
     -4.30655      2.22657      9.07343        -0.004364     -0.006528     -0.002450
      0.91371     -1.62587      4.82135        -0.017676      0.013996     -0.001551
     -0.06013     -1.21202      5.12337        -0.003705      0.006089     -0.001525
      0.87387     -2.05740      3.81286        -0.004316      0.002995     -0.000236
      1.26217     -2.38021      5.53654        -0.006845      0.002957      0.000257
     -1.08441      5.12853      4.81006        -0.001068      0.001687      0.000604
     -4.19259     -3.36636      7.80238        -0.000991      0.000661      0.001076
     -3.33256     -0.84824      7.90736         0.000221     -0.000150      0.001213
     -1.67844      0.09976      9.79489         0.000164      0.002052      0.000115
     -1.71538      1.33405      2.43652        -0.000413     -0.000037      0.002149
     -1.66142      1.08270      7.33238        -0.000095     -0.000923     -0.001544
     -0.99970      1.86160      4.89152         0.010100     -0.006275     -0.000019
     -0.79183      3.52267      6.94336         0.000079     -0.001008     -0.002172
     -0.74260     -1.38261      7.78087         0.000471     -0.000011      0.002047
     -0.51273     -1.06414     11.93356         0.000407     -0.000520     -0.001241
     -4.56812      1.45467      9.88122         0.001970     -0.007788      0.000213
      0.77796     -3.49563      7.71815        -0.000939     -0.001070      0.000754
      0.88072      5.52437      6.60246         0.000844     -0.000440     -0.001446
      0.81005      1.12464      3.06107         0.003124      0.002805     -0.010734
      0.87355     -1.86749      9.84282         0.002900     -0.000187     -0.000199
      0.92173      1.47314      6.68599         0.002267      0.000727      0.009630
      1.56002     -4.91569      9.81076         0.002160     -0.000573      0.000640
      1.91961     -1.10707      7.56179         0.000718     -0.002608     -0.002319
      1.90786     -0.51856      4.84669        -0.009026      0.005661     -0.000418
     -2.11249      1.01425     12.22928         0.000702     -0.000520      0.000534
     -5.83013     -1.32035      7.22092         0.000019      0.000262      0.000437
     -1.67574      5.99277      7.17003         0.001606     -0.002548      0.003097
      3.41789      1.21363      3.52602         0.001692     -0.001815      0.002402
      3.74458      0.88533      6.56450         0.001330     -0.001761     -0.001279
      4.57444      3.38114      6.99559        -0.000088     -0.000468     -0.000668
     -4.59859     -1.82659      8.15434        -0.000642      0.001112      0.001697
     -1.84750     -0.26738      8.21153         0.000348      0.000660      0.001024
     -1.84416     -0.32950     11.35855         0.000856      0.000225     -0.000736
     -0.64366      5.02686      6.36298         0.001164     -0.000823      0.000027
     -0.58741      1.96556      6.47336         0.005011     -0.002347      0.002836
     -0.54306      1.97799      3.34004         0.004803     -0.000935     -0.002839
      0.73531     -1.94153      8.23359         0.001251     -0.001266     -0.000024
      0.76927     -1.94577     11.44869         0.001265     -0.000638     -0.000650
      0.93042     -4.99233      8.32085         0.001970     -0.001367      0.001679
      2.13280      0.27789      3.35574         0.000363      0.002053     -0.002522
      4.97859      1.87976      6.45421         0.001288     -0.001125      0.000350
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29534606 eV

  ML energy  without entropy=     -320.29534606  ML energy(sigma->0) =     -320.29534606

      MLFF:  cpu time      0.0102: real time      0.0177
     LOOP+:  cpu time      0.0102: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.70372950 E(eV): -.32029535E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1563  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61446   -14.48373   -11.78915     0.04609    -0.31789     0.12201
  in kB     -27.11085   -28.84187   -23.47607     0.09178    -0.63303     0.24296
  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.   -27.111     -28.842     -23.476       0.092      -0.633       0.243
  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)
 -----------------------------------------------------------------------------------
      2.15951      0.27526      6.57882         0.001067     -0.000212      0.001789
     -4.30667      2.22637      9.07335        -0.004368     -0.006474     -0.002404
      0.91321     -1.62547      4.82131        -0.017605      0.013935     -0.001546
     -0.06055     -1.21132      5.12319        -0.003689      0.006056     -0.001515
      0.87338     -2.05706      3.81284        -0.004300      0.002985     -0.000239
      1.26138     -2.37987      5.53657        -0.006810      0.002945      0.000250
     -1.08443      5.12856      4.81008        -0.001064      0.001688      0.000603
     -4.19261     -3.36635      7.80240        -0.000994      0.000664      0.001074
     -3.33255     -0.84824      7.90739         0.000222     -0.000149      0.001203
     -1.67844      0.09980      9.79489         0.000160      0.002047      0.000111
     -1.71539      1.33404      2.43657        -0.000418     -0.000035      0.002154
     -1.66142      1.08268      7.33235        -0.000097     -0.000918     -0.001543
     -0.99949      1.86147      4.89152         0.010101     -0.006265     -0.000017
     -0.79182      3.52264      6.94332         0.000078     -0.001004     -0.002167
     -0.74259     -1.38261      7.78091         0.000474     -0.000005      0.002037
     -0.51273     -1.06415     11.93354         0.000405     -0.000517     -0.001243
     -4.56807      1.45450      9.88122         0.001942     -0.007776      0.000215
      0.77795     -3.49565      7.71817        -0.000944     -0.001072      0.000758
      0.88073      5.52436      6.60243         0.000841     -0.000438     -0.001442
      0.81011      1.12470      3.06085         0.003121      0.002807     -0.010731
      0.87361     -1.86750      9.84282         0.002898     -0.000180     -0.000203
      0.92178      1.47315      6.68619         0.002265      0.000727      0.009631
      1.56006     -4.91570      9.81078         0.002158     -0.000579      0.000640
      1.91962     -1.10713      7.56174         0.000720     -0.002612     -0.002324
      1.90767     -0.51844      4.84669        -0.009027      0.005659     -0.000418
     -2.11247      1.01424     12.22929         0.000699     -0.000518      0.000532
     -5.83013     -1.32035      7.22093         0.000015      0.000264      0.000438
     -1.67571      5.99272      7.17010         0.001601     -0.002545      0.003094
      3.41793      1.21359      3.52607         0.001688     -0.001818      0.002404
      3.74461      0.88530      6.56448         0.001324     -0.001758     -0.001280
      4.57444      3.38113      6.99558        -0.000091     -0.000467     -0.000674
     -4.59860     -1.82658      8.15437        -0.000643      0.001117      0.001692
     -1.84749     -0.26738      8.21154         0.000347      0.000661      0.001014
     -1.84415     -0.32950     11.35854         0.000852      0.000225     -0.000739
     -0.64364      5.02685      6.36298         0.001161     -0.000819      0.000027
     -0.58735      1.96553      6.47339         0.005011     -0.002340      0.002838
     -0.54300      1.97797      3.34001         0.004799     -0.000929     -0.002837
      0.73532     -1.94155      8.23359         0.001247     -0.001272     -0.000038
      0.76928     -1.94578     11.44868         0.001262     -0.000634     -0.000653
      0.93044     -4.99235      8.32087         0.001962     -0.001371      0.001681
      2.13280      0.27792      3.35571         0.000351      0.002051     -0.002520
      4.97860      1.87974      6.45421         0.001281     -0.001125      0.000350
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29539314 eV

  ML energy  without entropy=     -320.29539314  ML energy(sigma->0) =     -320.29539314

      MLFF:  cpu time      0.0107: real time      0.0128
     LOOP+:  cpu time      0.0107: real time      0.0128

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.70533101 E(eV): -.32029539E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1564  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61406   -14.48302   -11.78856     0.04482    -0.31773     0.12158
  in kB     -27.11006   -28.84044   -23.47489     0.08924    -0.63270     0.24211
  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.   -27.110     -28.840     -23.475       0.089      -0.633       0.242
  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)
 -----------------------------------------------------------------------------------
      2.15952      0.27525      6.57884         0.001057     -0.000214      0.001785
     -4.30679      2.22619      9.07328        -0.004372     -0.006421     -0.002356
      0.91271     -1.62507      4.82126        -0.017533      0.013874     -0.001543
     -0.06097     -1.21062      5.12302        -0.003674      0.006022     -0.001504
      0.87289     -2.05672      3.81281        -0.004285      0.002975     -0.000242
      1.26060     -2.37953      5.53661        -0.006777      0.002933      0.000247
     -1.08446      5.12860      4.81009        -0.001060      0.001690      0.000602
     -4.19263     -3.36634      7.80242        -0.000996      0.000666      0.001067
     -3.33255     -0.84824      7.90741         0.000222     -0.000147      0.001194
     -1.67844      0.09985      9.79489         0.000157      0.002042      0.000108
     -1.71539      1.33404      2.43661        -0.000423     -0.000032      0.002159
     -1.66142      1.08266      7.33232        -0.000099     -0.000914     -0.001543
     -0.99928      1.86134      4.89152         0.010103     -0.006254     -0.000015
     -0.79182      3.52262      6.94327         0.000077     -0.001000     -0.002163
     -0.74258     -1.38261      7.78096         0.000477      0.000000      0.002027
     -0.51272     -1.06416     11.93351         0.000403     -0.000514     -0.001245
     -4.56803      1.45434      9.88123         0.001915     -0.007761      0.000214
      0.77793     -3.49567      7.71818        -0.000948     -0.001075      0.000762
      0.88075      5.52435      6.60240         0.000838     -0.000436     -0.001437
      0.81018      1.12476      3.06062         0.003118      0.002810     -0.010729
      0.87367     -1.86750      9.84281         0.002896     -0.000173     -0.000208
      0.92183      1.47317      6.68639         0.002263      0.000727      0.009632
      1.56011     -4.91571      9.81079         0.002157     -0.000584      0.000640
      1.91963     -1.10718      7.56169         0.000721     -0.002616     -0.002329
      1.90748     -0.51833      4.84668        -0.009027      0.005658     -0.000419
     -2.11246      1.01423     12.22930         0.000696     -0.000517      0.000530
     -5.83013     -1.32034      7.22094         0.000012      0.000266      0.000440
     -1.67567      5.99266      7.17016         0.001596     -0.002542      0.003091
      3.41796      1.21356      3.52612         0.001684     -0.001821      0.002405
      3.74464      0.88526      6.56445         0.001317     -0.001754     -0.001281
      4.57444      3.38112      6.99556        -0.000095     -0.000466     -0.000680
     -4.59860     -1.82656      8.15439        -0.000643      0.001122      0.001686
     -1.84749     -0.26737      8.21155         0.000346      0.000662      0.001004
     -1.84414     -0.32950     11.35854         0.000848      0.000225     -0.000742
     -0.64363      5.02684      6.36298         0.001157     -0.000815      0.000027
     -0.58729      1.96551      6.47342         0.005010     -0.002332      0.002839
     -0.54294      1.97796      3.33997         0.004794     -0.000923     -0.002834
      0.73534     -1.94156      8.23359         0.001243     -0.001276     -0.000050
      0.76930     -1.94579     11.44867         0.001258     -0.000630     -0.000657
      0.93047     -4.99236      8.32089         0.001954     -0.001375      0.001683
      2.13281      0.27794      3.35568         0.000339      0.002048     -0.002519
      4.97862      1.87973      6.45422         0.001274     -0.001126      0.000351
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29544010 eV

  ML energy  without entropy=     -320.29544010  ML energy(sigma->0) =     -320.29544010

      MLFF:  cpu time      0.0115: real time      0.0119
     LOOP+:  cpu time      0.0115: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.70693211 E(eV): -.32029544E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1565  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61367   -14.48230   -11.78801     0.04354    -0.31756     0.12117
  in kB     -27.10928   -28.83902   -23.47380     0.08670    -0.63237     0.24129
  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.   -27.109     -28.839     -23.474       0.087      -0.632       0.241
  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)
 -----------------------------------------------------------------------------------
      2.15954      0.27525      6.57886         0.001047     -0.000216      0.001781
     -4.30692      2.22600      9.07320        -0.004377     -0.006371     -0.002306
      0.91220     -1.62467      4.82122        -0.017460      0.013813     -0.001540
     -0.06140     -1.20992      5.12284        -0.003660      0.005990     -0.001494
      0.87240     -2.05638      3.81279        -0.004269      0.002966     -0.000243
      1.25981     -2.37920      5.53664        -0.006742      0.002920      0.000240
     -1.08448      5.12863      4.81010        -0.001056      0.001692      0.000600
     -4.19265     -3.36632      7.80245        -0.000999      0.000668      0.001064
     -3.33254     -0.84825      7.90744         0.000222     -0.000146      0.001185
     -1.67843      0.09989      9.79490         0.000153      0.002038      0.000104
     -1.71540      1.33404      2.43666        -0.000429     -0.000030      0.002163
     -1.66142      1.08264      7.33229        -0.000101     -0.000911     -0.001542
     -0.99907      1.86120      4.89152         0.010104     -0.006244     -0.000013
     -0.79182      3.52260      6.94323         0.000076     -0.000996     -0.002159
     -0.74257     -1.38261      7.78100         0.000479      0.000006      0.002017
     -0.51271     -1.06417     11.93349         0.000402     -0.000512     -0.001247
     -4.56799      1.45417      9.88123         0.001889     -0.007745      0.000213
      0.77791     -3.49570      7.71820        -0.000953     -0.001078      0.000766
      0.88077      5.52434      6.60237         0.000836     -0.000434     -0.001432
      0.81024      1.12482      3.06040         0.003115      0.002812     -0.010726
      0.87373     -1.86751      9.84281         0.002893     -0.000166     -0.000214
      0.92187      1.47318      6.68659         0.002261      0.000727      0.009633
      1.56016     -4.91572      9.81080         0.002155     -0.000590      0.000640
      1.91965     -1.10723      7.56164         0.000722     -0.002621     -0.002334
      1.90730     -0.51821      4.84667        -0.009027      0.005655     -0.000419
     -2.11244      1.01422     12.22931         0.000693     -0.000515      0.000529
     -5.83013     -1.32034      7.22094         0.000008      0.000268      0.000442
     -1.67564      5.99261      7.17023         0.001591     -0.002539      0.003088
      3.41800      1.21352      3.52617         0.001681     -0.001824      0.002407
      3.74467      0.88522      6.56442         0.001311     -0.001751     -0.001281
      4.57444      3.38111      6.99555        -0.000099     -0.000465     -0.000687
     -4.59861     -1.82655      8.15441        -0.000644      0.001127      0.001681
     -1.84748     -0.26736      8.21157         0.000346      0.000663      0.000995
     -1.84413     -0.32949     11.35853         0.000845      0.000224     -0.000745
     -0.64362      5.02683      6.36298         0.001154     -0.000811      0.000028
     -0.58723      1.96548      6.47346         0.005010     -0.002325      0.002841
     -0.54288      1.97795      3.33994         0.004790     -0.000917     -0.002832
      0.73535     -1.94158      8.23359         0.001241     -0.001279     -0.000061
      0.76931     -1.94579     11.44866         0.001255     -0.000625     -0.000662
      0.93049     -4.99238      8.32091         0.001946     -0.001380      0.001685
      2.13282      0.27796      3.35565         0.000327      0.002046     -0.002517
      4.97864      1.87972      6.45422         0.001268     -0.001126      0.000352
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29548692 eV

  ML energy  without entropy=     -320.29548692  ML energy(sigma->0) =     -320.29548692

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.70853279 E(eV): -.32029549E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1566  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61328   -14.48158   -11.78747     0.04226    -0.31740     0.12076
  in kB     -27.10852   -28.83759   -23.47273     0.08415    -0.63205     0.24047
  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.   -27.108     -28.837     -23.473       0.084      -0.632       0.240
  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)
 -----------------------------------------------------------------------------------
      2.15955      0.27525      6.57888         0.001037     -0.000217      0.001777
     -4.30704      2.22581      9.07313        -0.004381     -0.006320     -0.002257
      0.91170     -1.62427      4.82118        -0.017386      0.013752     -0.001539
     -0.06182     -1.20922      5.12266        -0.003646      0.005957     -0.001483
      0.87190     -2.05604      3.81276        -0.004254      0.002957     -0.000243
      1.25903     -2.37886      5.53667        -0.006707      0.002908      0.000233
     -1.08450      5.12867      4.81011        -0.001052      0.001693      0.000599
     -4.19267     -3.36631      7.80247        -0.001001      0.000670      0.001061
     -3.33254     -0.84825      7.90747         0.000222     -0.000144      0.001176
     -1.67843      0.09994      9.79490         0.000149      0.002033      0.000100
     -1.71541      1.33404      2.43670        -0.000435     -0.000028      0.002167
     -1.66142      1.08262      7.33225        -0.000104     -0.000907     -0.001542
     -0.99886      1.86107      4.89152         0.010105     -0.006233     -0.000011
     -0.79182      3.52258      6.94318         0.000074     -0.000993     -0.002155
     -0.74256     -1.38261      7.78105         0.000481      0.000012      0.002006
     -0.51270     -1.06418     11.93346         0.000400     -0.000509     -0.001249
     -4.56794      1.45401      9.88124         0.001863     -0.007728      0.000211
      0.77789     -3.49572      7.71821        -0.000958     -0.001083      0.000769
      0.88079      5.52433      6.60234         0.000833     -0.000433     -0.001428
      0.81031      1.12488      3.06017         0.003112      0.002815     -0.010723
      0.87379     -1.86751      9.84280         0.002891     -0.000160     -0.000221
      0.92192      1.47320      6.68679         0.002259      0.000728      0.009634
      1.56020     -4.91573      9.81082         0.002154     -0.000595      0.000640
      1.91966     -1.10729      7.56159         0.000723     -0.002626     -0.002339
      1.90711     -0.51809      4.84666        -0.009027      0.005653     -0.000419
     -2.11243      1.01421     12.22932         0.000690     -0.000514      0.000527
     -5.83013     -1.32033      7.22095         0.000004      0.000271      0.000443
     -1.67561      5.99256      7.17029         0.001586     -0.002537      0.003085
      3.41804      1.21348      3.52622         0.001677     -0.001827      0.002408
      3.74470      0.88519      6.56440         0.001304     -0.001748     -0.001282
      4.57444      3.38110      6.99554        -0.000103     -0.000463     -0.000693
     -4.59862     -1.82654      8.15443        -0.000645      0.001132      0.001675
     -1.84748     -0.26735      8.21158         0.000345      0.000664      0.000985
     -1.84412     -0.32949     11.35852         0.000841      0.000224     -0.000747
     -0.64360      5.02682      6.36298         0.001150     -0.000807      0.000028
     -0.58717      1.96545      6.47349         0.005009     -0.002318      0.002842
     -0.54283      1.97794      3.33991         0.004785     -0.000911     -0.002830
      0.73537     -1.94159      8.23359         0.001238     -0.001282     -0.000069
      0.76933     -1.94580     11.44866         0.001252     -0.000621     -0.000666
      0.93052     -4.99239      8.32093         0.001938     -0.001384      0.001687
      2.13282      0.27799      3.35562         0.000315      0.002043     -0.002515
      4.97865      1.87970      6.45422         0.001261     -0.001127      0.000353
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29553362 eV

  ML energy  without entropy=     -320.29553362  ML energy(sigma->0) =     -320.29553362

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.71013305 E(eV): -.32029553E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1567  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61290   -14.48087   -11.78694     0.04097    -0.31724     0.12035
  in kB     -27.10776   -28.83616   -23.47167     0.08158    -0.63173     0.23965
  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.   -27.108     -28.836     -23.472       0.081      -0.632       0.240
  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)
 -----------------------------------------------------------------------------------
      2.15956      0.27524      6.57891         0.001027     -0.000219      0.001774
     -4.30716      2.22562      9.07306        -0.004385     -0.006269     -0.002209
      0.91120     -1.62387      4.82113        -0.017313      0.013692     -0.001538
     -0.06224     -1.20853      5.12249        -0.003632      0.005925     -0.001472
      0.87141     -2.05570      3.81274        -0.004238      0.002948     -0.000242
      1.25825     -2.37852      5.53670        -0.006672      0.002895      0.000227
     -1.08453      5.12870      4.81013        -0.001048      0.001695      0.000598
     -4.19269     -3.36630      7.80249        -0.001004      0.000673      0.001059
     -3.33253     -0.84825      7.90749         0.000222     -0.000143      0.001167
     -1.67842      0.09998      9.79490         0.000145      0.002028      0.000097
     -1.71542      1.33404      2.43675        -0.000441     -0.000025      0.002171
     -1.66142      1.08260      7.33222        -0.000106     -0.000904     -0.001543
     -0.99864      1.86094      4.89152         0.010106     -0.006222     -0.000009
     -0.79182      3.52256      6.94313         0.000073     -0.000989     -0.002150
     -0.74255     -1.38261      7.78109         0.000483      0.000017      0.001996
     -0.51269     -1.06420     11.93344         0.000399     -0.000507     -0.001250
     -4.56790      1.45384      9.88124         0.001836     -0.007712      0.000211
      0.77787     -3.49574      7.71823        -0.000962     -0.001088      0.000772
      0.88080      5.52432      6.60230         0.000830     -0.000431     -0.001423
      0.81037      1.12494      3.05995         0.003109      0.002817     -0.010720
      0.87385     -1.86751      9.84280         0.002888     -0.000153     -0.000228
      0.92197      1.47321      6.68699         0.002258      0.000728      0.009635
      1.56025     -4.91574      9.81083         0.002152     -0.000600      0.000640
      1.91968     -1.10734      7.56155         0.000724     -0.002631     -0.002344
      1.90692     -0.51797      4.84665        -0.009027      0.005650     -0.000419
     -2.11241      1.01420     12.22934         0.000687     -0.000512      0.000525
     -5.83013     -1.32033      7.22096         0.000000      0.000273      0.000445
     -1.67557      5.99250      7.17036         0.001581     -0.002534      0.003082
      3.41807      1.21344      3.52627         0.001672     -0.001830      0.002410
      3.74472      0.88515      6.56437         0.001297     -0.001744     -0.001282
      4.57443      3.38109      6.99552        -0.000107     -0.000462     -0.000698
     -4.59863     -1.82653      8.15445        -0.000645      0.001137      0.001669
     -1.84748     -0.26735      8.21159         0.000344      0.000665      0.000975
     -1.84411     -0.32949     11.35851         0.000837      0.000224     -0.000750
     -0.64359      5.02681      6.36298         0.001147     -0.000803      0.000028
     -0.58711      1.96542      6.47352         0.005009     -0.002311      0.002843
     -0.54277      1.97793      3.33987         0.004781     -0.000905     -0.002827
      0.73538     -1.94161      8.23359         0.001236     -0.001283     -0.000077
      0.76934     -1.94581     11.44865         0.001249     -0.000617     -0.000672
      0.93054     -4.99241      8.32095         0.001930     -0.001389      0.001690
      2.13282      0.27801      3.35559         0.000304      0.002041     -0.002513
      4.97867      1.87969      6.45423         0.001254     -0.001127      0.000353
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29558020 eV

  ML energy  without entropy=     -320.29558020  ML energy(sigma->0) =     -320.29558020

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.71173289 E(eV): -.32029558E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1568  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61250   -14.48014   -11.78642     0.03967    -0.31708     0.11993
  in kB     -27.10696   -28.83473   -23.47063     0.07900    -0.63141     0.23882
  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.   -27.107     -28.835     -23.471       0.079      -0.631       0.239
  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)
 -----------------------------------------------------------------------------------
      2.15958      0.27524      6.57893         0.001018     -0.000221      0.001771
     -4.30728      2.22543      9.07298        -0.004388     -0.006215     -0.002163
      0.91069     -1.62347      4.82109        -0.017240      0.013633     -0.001535
     -0.06266     -1.20783      5.12232        -0.003618      0.005892     -0.001462
      0.87092     -2.05536      3.81271        -0.004227      0.002939     -0.000241
      1.25747     -2.37818      5.53673        -0.006636      0.002882      0.000220
     -1.08455      5.12874      4.81014        -0.001044      0.001696      0.000597
     -4.19271     -3.36628      7.80252        -0.001007      0.000674      0.001056
     -3.33253     -0.84826      7.90752         0.000221     -0.000141      0.001158
     -1.67842      0.10002      9.79491         0.000141      0.002024      0.000094
     -1.71543      1.33404      2.43679        -0.000447     -0.000023      0.002175
     -1.66143      1.08258      7.33219        -0.000108     -0.000900     -0.001543
     -0.99843      1.86080      4.89152         0.010107     -0.006210     -0.000007
     -0.79181      3.52254      6.94309         0.000072     -0.000986     -0.002146
     -0.74254     -1.38261      7.78113         0.000485      0.000022      0.001985
     -0.51268     -1.06421     11.93341         0.000397     -0.000504     -0.001252
     -4.56786      1.45368      9.88125         0.001809     -0.007696      0.000212
      0.77785     -3.49576      7.71824        -0.000967     -0.001093      0.000774
      0.88082      5.52431      6.60227         0.000827     -0.000429     -0.001419
      0.81044      1.12499      3.05972         0.003105      0.002820     -0.010716
      0.87392     -1.86752      9.84280         0.002885     -0.000147     -0.000235
      0.92202      1.47323      6.68720         0.002256      0.000728      0.009636
      1.56029     -4.91576      9.81084         0.002150     -0.000605      0.000640
      1.91970     -1.10740      7.56150         0.000725     -0.002636     -0.002350
      1.90673     -0.51785      4.84664        -0.009026      0.005648     -0.000419
     -2.11240      1.01419     12.22935         0.000684     -0.000511      0.000524
     -5.83013     -1.32032      7.22097        -0.000004      0.000275      0.000446
     -1.67554      5.99245      7.17042         0.001577     -0.002530      0.003079
      3.41811      1.21340      3.52632         0.001668     -0.001833      0.002411
      3.74475      0.88511      6.56434         0.001290     -0.001741     -0.001282
      4.57443      3.38108      6.99551        -0.000107     -0.000461     -0.000705
     -4.59864     -1.82651      8.15447        -0.000646      0.001142      0.001664
     -1.84747     -0.26734      8.21161         0.000344      0.000666      0.000965
     -1.84410     -0.32949     11.35850         0.000833      0.000224     -0.000753
     -0.64357      5.02680      6.36298         0.001143     -0.000799      0.000029
     -0.58705      1.96539      6.47356         0.005008     -0.002304      0.002845
     -0.54271      1.97792      3.33984         0.004776     -0.000898     -0.002825
      0.73540     -1.94162      8.23359         0.001235     -0.001283     -0.000083
      0.76936     -1.94582     11.44864         0.001246     -0.000613     -0.000679
      0.93056     -4.99243      8.32097         0.001923     -0.001394      0.001693
      2.13283      0.27804      3.35556         0.000293      0.002039     -0.002511
      4.97868      1.87968      6.45423         0.001248     -0.001128      0.000354
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29562664 eV

  ML energy  without entropy=     -320.29562664  ML energy(sigma->0) =     -320.29562664

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.71333231 E(eV): -.32029563E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1569  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61214   -14.47942   -11.78590     0.03838    -0.31692     0.11952
  in kB     -27.10624   -28.83329   -23.46960     0.07643    -0.63110     0.23801
  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.   -27.106     -28.833     -23.470       0.076      -0.631       0.238
  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)
 -----------------------------------------------------------------------------------
      2.15959      0.27524      6.57895         0.001008     -0.000223      0.001767
     -4.30740      2.22525      9.07291        -0.004390     -0.006162     -0.002119
      0.91019     -1.62307      4.82105        -0.017168      0.013575     -0.001531
     -0.06308     -1.20713      5.12214        -0.003602      0.005858     -0.001451
      0.87043     -2.05502      3.81268        -0.004211      0.002929     -0.000243
      1.25669     -2.37784      5.53676        -0.006601      0.002868      0.000214
     -1.08457      5.12878      4.81015        -0.001040      0.001698      0.000596
     -4.19273     -3.36627      7.80254        -0.001009      0.000676      0.001053
     -3.33252     -0.84826      7.90754         0.000221     -0.000140      0.001149
     -1.67842      0.10007      9.79491         0.000137      0.002019      0.000091
     -1.71544      1.33404      2.43684        -0.000453     -0.000020      0.002180
     -1.66143      1.08256      7.33215        -0.000110     -0.000896     -0.001544
     -0.99822      1.86067      4.89152         0.010107     -0.006198     -0.000006
     -0.79181      3.52251      6.94304         0.000070     -0.000983     -0.002142
     -0.74253     -1.38261      7.78118         0.000487      0.000027      0.001974
     -0.51267     -1.06422     11.93338         0.000396     -0.000502     -0.001253
     -4.56781      1.45351      9.88125         0.001781     -0.007682      0.000214
      0.77783     -3.49579      7.71826        -0.000972     -0.001098      0.000776
      0.88084      5.52430      6.60224         0.000825     -0.000428     -0.001414
      0.81051      1.12505      3.05949         0.003101      0.002822     -0.010712
      0.87398     -1.86752      9.84279         0.002882     -0.000140     -0.000241
      0.92207      1.47324      6.68740         0.002254      0.000728      0.009637
      1.56034     -4.91577      9.81086         0.002148     -0.000610      0.000641
      1.91971     -1.10745      7.56145         0.000726     -0.002641     -0.002355
      1.90653     -0.51773      4.84663        -0.009025      0.005645     -0.000419
     -2.11238      1.01417     12.22936         0.000681     -0.000509      0.000522
     -5.83013     -1.32032      7.22098        -0.000008      0.000277      0.000447
     -1.67550      5.99239      7.17049         0.001572     -0.002527      0.003075
      3.41814      1.21337      3.52637         0.001663     -0.001836      0.002412
      3.74478      0.88507      6.56432         0.001284     -0.001738     -0.001282
      4.57443      3.38107      6.99550        -0.000111     -0.000459     -0.000711
     -4.59864     -1.82650      8.15449        -0.000646      0.001147      0.001658
     -1.84747     -0.26733      8.21162         0.000343      0.000666      0.000955
     -1.84409     -0.32948     11.35849         0.000829      0.000224     -0.000756
     -0.64356      5.02679      6.36298         0.001139     -0.000795      0.000029
     -0.58699      1.96536      6.47359         0.005007     -0.002298      0.002846
     -0.54265      1.97791      3.33980         0.004771     -0.000892     -0.002823
      0.73541     -1.94164      8.23359         0.001234     -0.001283     -0.000089
      0.76937     -1.94583     11.44863         0.001243     -0.000609     -0.000686
      0.93059     -4.99244      8.32099         0.001915     -0.001400      0.001696
      2.13283      0.27806      3.35553         0.000282      0.002037     -0.002509
      4.97870      1.87966      6.45424         0.001241     -0.001128      0.000355
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29567296 eV

  ML energy  without entropy=     -320.29567296  ML energy(sigma->0) =     -320.29567296

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.71493132 E(eV): -.32029567E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1570  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61177   -14.47870   -11.78539     0.03708    -0.31677     0.11912
  in kB     -27.10551   -28.83186   -23.46859     0.07383    -0.63078     0.23720
  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.   -27.105     -28.832     -23.469       0.074      -0.631       0.237
  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)
 -----------------------------------------------------------------------------------
      2.15961      0.27524      6.57898         0.000999     -0.000225      0.001764
     -4.30753      2.22506      9.07284        -0.004393     -0.006109     -0.002073
      0.90969     -1.62268      4.82100        -0.017096      0.013518     -0.001526
     -0.06351     -1.20644      5.12197        -0.003587      0.005825     -0.001440
      0.86994     -2.05468      3.81266        -0.004195      0.002918     -0.000245
      1.25591     -2.37751      5.53679        -0.006566      0.002855      0.000207
     -1.08459      5.12881      4.81017        -0.001036      0.001699      0.000595
     -4.19275     -3.36625      7.80256        -0.001012      0.000678      0.001050
     -3.33252     -0.84826      7.90757         0.000221     -0.000138      0.001140
     -1.67841      0.10011      9.79491         0.000132      0.002014      0.000087
     -1.71545      1.33404      2.43688        -0.000458     -0.000017      0.002184
     -1.66143      1.08254      7.33212        -0.000112     -0.000892     -0.001545
     -0.99800      1.86054      4.89152         0.010108     -0.006187     -0.000005
     -0.79181      3.52249      6.94299         0.000069     -0.000980     -0.002138
     -0.74252     -1.38261      7.78122         0.000488      0.000031      0.001963
     -0.51267     -1.06423     11.93336         0.000395     -0.000500     -0.001254
     -4.56777      1.45335      9.88125         0.001754     -0.007666      0.000216
      0.77781     -3.49581      7.71828        -0.000977     -0.001102      0.000778
      0.88086      5.52430      6.60221         0.000822     -0.000426     -0.001409
      0.81057      1.12511      3.05926         0.003097      0.002824     -0.010708
      0.87404     -1.86753      9.84279         0.002879     -0.000134     -0.000245
      0.92211      1.47326      6.68761         0.002252      0.000729      0.009638
      1.56038     -4.91578      9.81087         0.002146     -0.000615      0.000641
      1.91973     -1.10751      7.56140         0.000727     -0.002646     -0.002361
      1.90634     -0.51761      4.84662        -0.009023      0.005642     -0.000420
     -2.11237      1.01416     12.22937         0.000678     -0.000509      0.000519
     -5.83013     -1.32031      7.22099        -0.000012      0.000279      0.000447
     -1.67547      5.99234      7.17056         0.001567     -0.002524      0.003072
      3.41818      1.21333      3.52642         0.001658     -0.001839      0.002413
      3.74481      0.88504      6.56429         0.001277     -0.001734     -0.001282
      4.57443      3.38106      6.99548        -0.000115     -0.000456     -0.000716
     -4.59865     -1.82648      8.15451        -0.000646      0.001152      0.001652
     -1.84746     -0.26732      8.21163         0.000342      0.000667      0.000946
     -1.84408     -0.32948     11.35848         0.000825      0.000224     -0.000758
     -0.64354      5.02678      6.36298         0.001135     -0.000791      0.000029
     -0.58693      1.96533      6.47363         0.005006     -0.002291      0.002848
     -0.54259      1.97789      3.33977         0.004766     -0.000886     -0.002821
      0.73543     -1.94165      8.23359         0.001233     -0.001283     -0.000095
      0.76939     -1.94583     11.44863         0.001240     -0.000606     -0.000695
      0.93061     -4.99246      8.32101         0.001907     -0.001406      0.001699
      2.13284      0.27809      3.35550         0.000272      0.002035     -0.002507
      4.97871      1.87965      6.45424         0.001234     -0.001129      0.000355
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29571916 eV

  ML energy  without entropy=     -320.29571916  ML energy(sigma->0) =     -320.29571916

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.71652990 E(eV): -.32029572E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1571  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61142   -14.47801   -11.78490     0.03578    -0.31660     0.11871
  in kB     -27.10480   -28.83048   -23.46760     0.07124    -0.63046     0.23639
  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.   -27.105     -28.830     -23.468       0.071      -0.630       0.236
  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)
 -----------------------------------------------------------------------------------
      2.15962      0.27523      6.57900         0.000990     -0.000227      0.001761
     -4.30765      2.22488      9.07278        -0.004396     -0.006058     -0.002027
      0.90919     -1.62228      4.82096        -0.017024      0.013460     -0.001520
     -0.06393     -1.20575      5.12179        -0.003571      0.005792     -0.001430
      0.86945     -2.05434      3.81263        -0.004179      0.002908     -0.000247
      1.25513     -2.37717      5.53682        -0.006530      0.002836      0.000202
     -1.08462      5.12885      4.81018        -0.001032      0.001700      0.000593
     -4.19277     -3.36624      7.80258        -0.001014      0.000680      0.001048
     -3.33251     -0.84827      7.90760         0.000220     -0.000137      0.001132
     -1.67841      0.10015      9.79491         0.000128      0.002010      0.000084
     -1.71545      1.33404      2.43693        -0.000463     -0.000015      0.002189
     -1.66143      1.08252      7.33209        -0.000114     -0.000888     -0.001547
     -0.99778      1.86040      4.89152         0.010109     -0.006175     -0.000004
     -0.79181      3.52247      6.94295         0.000068     -0.000977     -0.002134
     -0.74251     -1.38261      7.78127         0.000490      0.000035      0.001953
     -0.51266     -1.06424     11.93333         0.000394     -0.000498     -0.001256
     -4.56773      1.45318      9.88126         0.001728     -0.007648      0.000216
      0.77779     -3.49583      7.71829        -0.000983     -0.001105      0.000779
      0.88088      5.52429      6.60218         0.000819     -0.000425     -0.001404
      0.81064      1.12517      3.05903         0.003092      0.002826     -0.010704
      0.87410     -1.86753      9.84278         0.002876     -0.000128     -0.000249
      0.92216      1.47328      6.68782         0.002250      0.000730      0.009638
      1.56043     -4.91579      9.81089         0.002144     -0.000620      0.000642
      1.91974     -1.10757      7.56135         0.000728     -0.002651     -0.002367
      1.90615     -0.51749      4.84662        -0.009021      0.005640     -0.000422
     -2.11235      1.01415     12.22938         0.000675     -0.000508      0.000517
     -5.83013     -1.32030      7.22100        -0.000016      0.000281      0.000448
     -1.67543      5.99229      7.17062         0.001562     -0.002521      0.003069
      3.41822      1.21329      3.52648         0.001652     -0.001842      0.002414
      3.74484      0.88500      6.56426         0.001270     -0.001731     -0.001282
      4.57443      3.38105      6.99547        -0.000120     -0.000453     -0.000722
     -4.59866     -1.82647      8.15453        -0.000646      0.001157      0.001647
     -1.84746     -0.26731      8.21164         0.000341      0.000668      0.000936
     -1.84407     -0.32948     11.35847         0.000819      0.000231     -0.000762
     -0.64353      5.02677      6.36298         0.001131     -0.000787      0.000029
     -0.58687      1.96531      6.47366         0.005005     -0.002285      0.002849
     -0.54253      1.97788      3.33973         0.004760     -0.000880     -0.002819
      0.73544     -1.94167      8.23359         0.001232     -0.001284     -0.000100
      0.76940     -1.94584     11.44862         0.001237     -0.000602     -0.000704
      0.93064     -4.99248      8.32103         0.001900     -0.001413      0.001702
      2.13284      0.27811      3.35546         0.000262      0.002033     -0.002506
      4.97873      1.87963      6.45425         0.001227     -0.001130      0.000355
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29576523 eV

  ML energy  without entropy=     -320.29576523  ML energy(sigma->0) =     -320.29576523

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.71812806 E(eV): -.32029577E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1572  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61106   -14.47730   -11.78441     0.03447    -0.31644     0.11830
  in kB     -27.10410   -28.82906   -23.46663     0.06864    -0.63015     0.23558
  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.   -27.104     -28.829     -23.467       0.069      -0.630       0.236
  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)
 -----------------------------------------------------------------------------------
      2.15963      0.27523      6.57902         0.000981     -0.000229      0.001758
     -4.30778      2.22469      9.07271        -0.004399     -0.006008     -0.001980
      0.90868     -1.62188      4.82091        -0.016950      0.013399     -0.001514
     -0.06435     -1.20505      5.12162        -0.003557      0.005759     -0.001418
      0.86895     -2.05399      3.81260        -0.004163      0.002899     -0.000248
      1.25435     -2.37683      5.53685        -0.006497      0.002825      0.000194
     -1.08464      5.12888      4.81019        -0.001028      0.001702      0.000592
     -4.19279     -3.36623      7.80261        -0.001017      0.000681      0.001045
     -3.33251     -0.84827      7.90762         0.000220     -0.000136      0.001123
     -1.67841      0.10020      9.79491         0.000124      0.002005      0.000081
     -1.71546      1.33404      2.43697        -0.000468     -0.000012      0.002194
     -1.66144      1.08250      7.33205        -0.000116     -0.000884     -0.001548
     -0.99757      1.86027      4.89152         0.010109     -0.006162     -0.000003
     -0.79181      3.52245      6.94290         0.000066     -0.000974     -0.002129
     -0.74250     -1.38261      7.78131         0.000491      0.000039      0.001942
     -0.51265     -1.06425     11.93330         0.000393     -0.000495     -0.001257
     -4.56769      1.45301      9.88126         0.001701     -0.007629      0.000216
      0.77777     -3.49586      7.71831        -0.000988     -0.001107      0.000780
      0.88089      5.52428      6.60215         0.000816     -0.000424     -0.001400
      0.81071      1.12523      3.05880         0.003088      0.002828     -0.010699
      0.87416     -1.86753      9.84278         0.002872     -0.000122     -0.000251
      0.92221      1.47329      6.68802         0.002247      0.000730      0.009638
      1.56048     -4.91580      9.81090         0.002142     -0.000625      0.000642
      1.91976     -1.10762      7.56130         0.000729     -0.002656     -0.002373
      1.90595     -0.51736      4.84661        -0.009018      0.005637     -0.000423
     -2.11234      1.01414     12.22939         0.000672     -0.000508      0.000515
     -5.83013     -1.32030      7.22101        -0.000021      0.000283      0.000448
     -1.67540      5.99223      7.17069         0.001557     -0.002518      0.003065
      3.41825      1.21325      3.52653         0.001647     -0.001845      0.002415
      3.74487      0.88496      6.56423         0.001263     -0.001728     -0.001282
      4.57442      3.38104      6.99545        -0.000124     -0.000450     -0.000728
     -4.59867     -1.82646      8.15455        -0.000646      0.001162      0.001642
     -1.84746     -0.26731      8.21166         0.000340      0.000669      0.000926
     -1.84405     -0.32948     11.35847         0.000815      0.000231     -0.000764
     -0.64352      5.02676      6.36298         0.001127     -0.000783      0.000030
     -0.58680      1.96528      6.47370         0.005004     -0.002279      0.002851
     -0.54248      1.97787      3.33970         0.004754     -0.000874     -0.002817
      0.73546     -1.94168      8.23359         0.001231     -0.001284     -0.000106
      0.76942     -1.94585     11.44861         0.001234     -0.000598     -0.000713
      0.93066     -4.99249      8.32105         0.001892     -0.001420      0.001705
      2.13285      0.27814      3.35543         0.000251      0.002031     -0.002504
      4.97875      1.87962      6.45425         0.001220     -0.001130      0.000356
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29581117 eV

  ML energy  without entropy=     -320.29581117  ML energy(sigma->0) =     -320.29581117

      MLFF:  cpu time      0.0101: real time      0.0146
     LOOP+:  cpu time      0.0101: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.71972578 E(eV): -.32029581E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1573  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61072   -14.47659   -11.78393     0.03316    -0.31629     0.11790
  in kB     -27.10341   -28.82764   -23.46567     0.06603    -0.62983     0.23477
  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.   -27.103     -28.828     -23.466       0.066      -0.630       0.235
  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)
 -----------------------------------------------------------------------------------
      2.15965      0.27523      6.57904         0.000973     -0.000231      0.001755
     -4.30790      2.22451      9.07264        -0.004401     -0.005957     -0.001933
      0.90818     -1.62148      4.82087        -0.016875      0.013337     -0.001509
     -0.06477     -1.20436      5.12145        -0.003542      0.005726     -0.001407
      0.86846     -2.05365      3.81258        -0.004146      0.002890     -0.000248
      1.25357     -2.37650      5.53688        -0.006463      0.002814      0.000187
     -1.08466      5.12892      4.81020        -0.001024      0.001703      0.000591
     -4.19281     -3.36621      7.80263        -0.001019      0.000683      0.001042
     -3.33250     -0.84827      7.90765         0.000220     -0.000134      0.001114
     -1.67840      0.10024      9.79492         0.000120      0.002000      0.000078
     -1.71547      1.33404      2.43702        -0.000473     -0.000009      0.002199
     -1.66144      1.08248      7.33202        -0.000119     -0.000880     -0.001550
     -0.99735      1.86013      4.89151         0.010109     -0.006150     -0.000002
     -0.79181      3.52243      6.94285         0.000065     -0.000971     -0.002125
     -0.74249     -1.38261      7.78135         0.000493      0.000043      0.001931
     -0.51264     -1.06426     11.93328         0.000392     -0.000493     -0.001259
     -4.56765      1.45285      9.88127         0.001675     -0.007610      0.000216
      0.77775     -3.49588      7.71832        -0.000993     -0.001109      0.000782
      0.88091      5.52427      6.60212         0.000814     -0.000422     -0.001395
      0.81077      1.12530      3.05857         0.003084      0.002829     -0.010694
      0.87423     -1.86754      9.84277         0.002869     -0.000115     -0.000254
      0.92226      1.47331      6.68823         0.002245      0.000731      0.009639
      1.56052     -4.91582      9.81091         0.002140     -0.000630      0.000643
      1.91977     -1.10768      7.56125         0.000731     -0.002661     -0.002379
      1.90576     -0.51724      4.84660        -0.009015      0.005635     -0.000424
     -2.11232      1.01413     12.22940         0.000669     -0.000507      0.000513
     -5.83013     -1.32029      7.22102        -0.000025      0.000284      0.000448
     -1.67537      5.99218      7.17075         0.001553     -0.002514      0.003062
      3.41829      1.21321      3.52658         0.001642     -0.001848      0.002415
      3.74489      0.88492      6.56421         0.001257     -0.001724     -0.001282
      4.57442      3.38103      6.99544        -0.000128     -0.000447     -0.000733
     -4.59867     -1.82644      8.15457        -0.000647      0.001167      0.001636
     -1.84745     -0.26730      8.21167         0.000339      0.000670      0.000916
     -1.84404     -0.32947     11.35846         0.000810      0.000231     -0.000766
     -0.64350      5.02675      6.36298         0.001123     -0.000780      0.000030
     -0.58674      1.96525      6.47373         0.005003     -0.002273      0.002852
     -0.54242      1.97786      3.33966         0.004749     -0.000868     -0.002816
      0.73547     -1.94170      8.23359         0.001229     -0.001285     -0.000112
      0.76944     -1.94586     11.44860         0.001231     -0.000594     -0.000722
      0.93068     -4.99251      8.32107         0.001884     -0.001426      0.001708
      2.13285      0.27816      3.35540         0.000241      0.002029     -0.002502
      4.97876      1.87961      6.45425         0.001213     -0.001131      0.000356
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29585698 eV

  ML energy  without entropy=     -320.29585698  ML energy(sigma->0) =     -320.29585698

      MLFF:  cpu time      0.0114: real time      0.0171
     LOOP+:  cpu time      0.0114: real time      0.0171

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.72132308 E(eV): -.32029586E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1574  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61038   -14.47586   -11.78345     0.03184    -0.31614     0.11749
  in kB     -27.10273   -28.82619   -23.46472     0.06340    -0.62954     0.23397
  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.   -27.103     -28.826     -23.465       0.063      -0.630       0.234
  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)
 -----------------------------------------------------------------------------------
      2.15966      0.27523      6.57907         0.000964     -0.000233      0.001753
     -4.30803      2.22433      9.07258        -0.004404     -0.005906     -0.001888
      0.90768     -1.62108      4.82083        -0.016801      0.013275     -0.001506
     -0.06520     -1.20367      5.12128        -0.003528      0.005693     -0.001395
      0.86797     -2.05331      3.81255        -0.004130      0.002881     -0.000248
      1.25280     -2.37616      5.53691        -0.006429      0.002799      0.000181
     -1.08469      5.12896      4.81022        -0.001020      0.001704      0.000590
     -4.19284     -3.36620      7.80265        -0.001021      0.000685      0.001039
     -3.33250     -0.84827      7.90767         0.000220     -0.000133      0.001106
     -1.67840      0.10029      9.79492         0.000115      0.001996      0.000074
     -1.71548      1.33403      2.43707        -0.000478     -0.000007      0.002203
     -1.66144      1.08246      7.33199        -0.000121     -0.000876     -0.001551
     -0.99713      1.86000      4.89151         0.010110     -0.006137     -0.000001
     -0.79180      3.52241      6.94281         0.000063     -0.000969     -0.002121
     -0.74248     -1.38261      7.78140         0.000495      0.000046      0.001920
     -0.51263     -1.06427     11.93325         0.000390     -0.000491     -0.001260
     -4.56761      1.45268      9.88127         0.001648     -0.007591      0.000217
      0.77773     -3.49590      7.71834        -0.000999     -0.001111      0.000783
      0.88093      5.52426      6.60209         0.000811     -0.000421     -0.001390
      0.81084      1.12536      3.05834         0.003080      0.002830     -0.010689
      0.87429     -1.86754      9.84277         0.002866     -0.000109     -0.000256
      0.92231      1.47332      6.68844         0.002242      0.000732      0.009639
      1.56057     -4.91583      9.81093         0.002138     -0.000635      0.000644
      1.91979     -1.10774      7.56120         0.000732     -0.002666     -0.002386
      1.90556     -0.51712      4.84659        -0.009012      0.005632     -0.000425
     -2.11231      1.01412     12.22942         0.000667     -0.000507      0.000511
     -5.83013     -1.32029      7.22103        -0.000029      0.000286      0.000448
     -1.67533      5.99212      7.17082         0.001548     -0.002511      0.003058
      3.41832      1.21317      3.52663         0.001637     -0.001850      0.002416
      3.74492      0.88489      6.56418         0.001250     -0.001721     -0.001282
      4.57442      3.38102      6.99542        -0.000132     -0.000445     -0.000739
     -4.59868     -1.82643      8.15459        -0.000648      0.001175      0.001630
     -1.84745     -0.26729      8.21168         0.000338      0.000670      0.000906
     -1.84403     -0.32947     11.35845         0.000806      0.000231     -0.000769
     -0.64349      5.02674      6.36298         0.001119     -0.000776      0.000031
     -0.58668      1.96522      6.47377         0.005002     -0.002267      0.002853
     -0.54236      1.97785      3.33963         0.004743     -0.000861     -0.002814
      0.73549     -1.94172      8.23358         0.001228     -0.001286     -0.000118
      0.76945     -1.94586     11.44859         0.001228     -0.000590     -0.000731
      0.93071     -4.99253      8.32109         0.001877     -0.001433      0.001711
      2.13286      0.27819      3.35537         0.000230      0.002026     -0.002501
      4.97878      1.87959      6.45426         0.001205     -0.001131      0.000357
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29590267 eV

  ML energy  without entropy=     -320.29590267  ML energy(sigma->0) =     -320.29590267

      MLFF:  cpu time      0.0155: real time      0.0157
     LOOP+:  cpu time      0.0155: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.72291997 E(eV): -.32029590E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1575  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61004   -14.47515   -11.78298     0.03052    -0.31599     0.11709
  in kB     -27.10206   -28.82477   -23.46379     0.06077    -0.62923     0.23316
  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.   -27.102     -28.825     -23.464       0.061      -0.629       0.233
  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)
 -----------------------------------------------------------------------------------
      2.15967      0.27522      6.57909         0.000955     -0.000235      0.001750
     -4.30816      2.22414      9.07251        -0.004405     -0.005854     -0.001844
      0.90717     -1.62069      4.82078        -0.016727      0.013214     -0.001502
     -0.06562     -1.20298      5.12111        -0.003512      0.005661     -0.001383
      0.86748     -2.05297      3.81252        -0.004114      0.002872     -0.000248
      1.25202     -2.37582      5.53693        -0.006395      0.002787      0.000174
     -1.08471      5.12899      4.81023        -0.001016      0.001705      0.000589
     -4.19286     -3.36618      7.80268        -0.001023      0.000687      0.001036
     -3.33250     -0.84828      7.90770         0.000219     -0.000131      0.001097
     -1.67840      0.10033      9.79492         0.000111      0.001991      0.000070
     -1.71549      1.33403      2.43712        -0.000483     -0.000004      0.002208
     -1.66144      1.08244      7.33195        -0.000123     -0.000873     -0.001553
     -0.99691      1.85986      4.89151         0.010110     -0.006125      0.000001
     -0.79180      3.52239      6.94276         0.000062     -0.000966     -0.002117
     -0.74247     -1.38261      7.78144         0.000496      0.000049      0.001910
     -0.51262     -1.06428     11.93322         0.000389     -0.000488     -0.001262
     -4.56757      1.45251      9.88128         0.001621     -0.007573      0.000219
      0.77771     -3.49593      7.71836        -0.001004     -0.001112      0.000785
      0.88095      5.52425      6.60206         0.000808     -0.000420     -0.001385
      0.81091      1.12542      3.05810         0.003076      0.002831     -0.010683
      0.87435     -1.86755      9.84276         0.002862     -0.000103     -0.000258
      0.92236      1.47334      6.68865         0.002240      0.000733      0.009638
      1.56062     -4.91584      9.81094         0.002135     -0.000640      0.000644
      1.91980     -1.10779      7.56115         0.000734     -0.002671     -0.002392
      1.90537     -0.51700      4.84658        -0.009008      0.005630     -0.000426
     -2.11229      1.01411     12.22943         0.000664     -0.000506      0.000509
     -5.83013     -1.32028      7.22104        -0.000033      0.000287      0.000448
     -1.67530      5.99207      7.17089         0.001543     -0.002508      0.003054
      3.41836      1.21313      3.52668         0.001632     -0.001853      0.002417
      3.74495      0.88485      6.56415         0.001244     -0.001717     -0.001281
      4.57442      3.38101      6.99541        -0.000135     -0.000442     -0.000745
     -4.59869     -1.82642      8.15461        -0.000649      0.001180      0.001624
     -1.84744     -0.26728      8.21169         0.000336      0.000671      0.000896
     -1.84402     -0.32947     11.35844         0.000802      0.000231     -0.000771
     -0.64347      5.02673      6.36298         0.001115     -0.000773      0.000031
     -0.58662      1.96519      6.47380         0.005001     -0.002261      0.002854
     -0.54230      1.97784      3.33959         0.004737     -0.000855     -0.002812
      0.73550     -1.94173      8.23358         0.001227     -0.001287     -0.000124
      0.76947     -1.94587     11.44858         0.001225     -0.000586     -0.000740
      0.93073     -4.99254      8.32111         0.001869     -0.001440      0.001714
      2.13286      0.27821      3.35534         0.000218      0.002024     -0.002500
      4.97879      1.87958      6.45426         0.001198     -0.001131      0.000358
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29594822 eV

  ML energy  without entropy=     -320.29594822  ML energy(sigma->0) =     -320.29594822

      MLFF:  cpu time      0.0099: real time      0.0148
     LOOP+:  cpu time      0.0099: real time      0.0148

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.72451644 E(eV): -.32029595E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1576  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60971   -14.47444   -11.78252     0.02920    -0.31583     0.11668
  in kB     -27.10140   -28.82336   -23.46286     0.05815    -0.62893     0.23235
  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.   -27.101     -28.823     -23.463       0.058      -0.629       0.232
  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)
 -----------------------------------------------------------------------------------
      2.15969      0.27522      6.57911         0.000947     -0.000237      0.001747
     -4.30828      2.22396      9.07245        -0.004407     -0.005802     -0.001801
      0.90667     -1.62029      4.82074        -0.016654      0.013154     -0.001499
     -0.06604     -1.20230      5.12094        -0.003497      0.005627     -0.001372
      0.86698     -2.05262      3.81249        -0.004099      0.002863     -0.000249
      1.25125     -2.37549      5.53696        -0.006360      0.002774      0.000169
     -1.08473      5.12903      4.81024        -0.001012      0.001706      0.000587
     -4.19288     -3.36617      7.80270        -0.001025      0.000689      0.001032
     -3.33249     -0.84828      7.90772         0.000219     -0.000130      0.001089
     -1.67839      0.10038      9.79492         0.000106      0.001987      0.000067
     -1.71550      1.33403      2.43716        -0.000488     -0.000001      0.002212
     -1.66144      1.08242      7.33192        -0.000126     -0.000869     -0.001554
     -0.99669      1.85973      4.89151         0.010110     -0.006112      0.000002
     -0.79180      3.52236      6.94271         0.000060     -0.000963     -0.002113
     -0.74246     -1.38261      7.78148         0.000498      0.000052      0.001900
     -0.51261     -1.06430     11.93319         0.000387     -0.000486     -0.001264
     -4.56753      1.45234      9.88128         0.001594     -0.007555      0.000222
      0.77768     -3.49595      7.71837        -0.001009     -0.001113      0.000786
      0.88097      5.52424      6.60203         0.000806     -0.000418     -0.001380
      0.81098      1.12548      3.05787         0.003072      0.002832     -0.010678
      0.87441     -1.86755      9.84276         0.002859     -0.000097     -0.000261
      0.92241      1.47335      6.68886         0.002237      0.000733      0.009638
      1.56066     -4.91586      9.81096         0.002133     -0.000645      0.000645
      1.91982     -1.10785      7.56109         0.000735     -0.002676     -0.002398
      1.90517     -0.51687      4.84657        -0.009004      0.005627     -0.000426
     -2.11228      1.01410     12.22944         0.000661     -0.000505      0.000507
     -5.83013     -1.32028      7.22105        -0.000037      0.000289      0.000447
     -1.67526      5.99201      7.17096         0.001539     -0.002504      0.003051
      3.41840      1.21309      3.52674         0.001627     -0.001855      0.002418
      3.74498      0.88481      6.56412         0.001237     -0.001714     -0.001281
      4.57442      3.38100      6.99539        -0.000139     -0.000440     -0.000751
     -4.59870     -1.82640      8.15463        -0.000650      0.001184      0.001619
     -1.84744     -0.26727      8.21170         0.000335      0.000671      0.000886
     -1.84401     -0.32946     11.35843         0.000797      0.000231     -0.000773
     -0.64346      5.02672      6.36298         0.001110     -0.000769      0.000032
     -0.58656      1.96516      6.47384         0.004999     -0.002255      0.002854
     -0.54224      1.97783      3.33956         0.004731     -0.000849     -0.002810
      0.73552     -1.94175      8.23358         0.001225     -0.001289     -0.000130
      0.76948     -1.94588     11.44858         0.001221     -0.000582     -0.000747
      0.93075     -4.99256      8.32114         0.001860     -0.001446      0.001716
      2.13286      0.27824      3.35531         0.000207      0.002022     -0.002498
      4.97881      1.87957      6.45427         0.001190     -0.001130      0.000359
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29599366 eV

  ML energy  without entropy=     -320.29599366  ML energy(sigma->0) =     -320.29599366

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.72611249 E(eV): -.32029599E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1577  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60938   -14.47373   -11.78206     0.02788    -0.31568     0.11628
  in kB     -27.10075   -28.82196   -23.46195     0.05551    -0.62863     0.23155
  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.   -27.101     -28.822     -23.462       0.055      -0.629       0.232
  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)
 -----------------------------------------------------------------------------------
      2.15970      0.27522      6.57914         0.000938     -0.000238      0.001744
     -4.30841      2.22378      9.07239        -0.004408     -0.005751     -0.001757
      0.90617     -1.61989      4.82069        -0.016582      0.013095     -0.001495
     -0.06646     -1.20161      5.12077        -0.003481      0.005594     -0.001360
      0.86649     -2.05228      3.81246        -0.004083      0.002854     -0.000250
      1.25047     -2.37515      5.53698        -0.006325      0.002761      0.000165
     -1.08475      5.12907      4.81026        -0.001008      0.001707      0.000586
     -4.19290     -3.36615      7.80272        -0.001027      0.000691      0.001029
     -3.33249     -0.84828      7.90775         0.000219     -0.000128      0.001081
     -1.67839      0.10042      9.79493         0.000102      0.001982      0.000063
     -1.71551      1.33403      2.43721        -0.000493      0.000001      0.002217
     -1.66145      1.08240      7.33189        -0.000128     -0.000865     -0.001555
     -0.99647      1.85959      4.89151         0.010109     -0.006099      0.000004
     -0.79180      3.52234      6.94267         0.000059     -0.000960     -0.002109
     -0.74245     -1.38261      7.78153         0.000500      0.000056      0.001890
     -0.51260     -1.06431     11.93317         0.000386     -0.000483     -0.001266
     -4.56749      1.45217      9.88129         0.001567     -0.007535      0.000224
      0.77766     -3.49598      7.71839        -0.001014     -0.001115      0.000788
      0.88099      5.52423      6.60199         0.000803     -0.000417     -0.001375
      0.81105      1.12554      3.05763         0.003068      0.002833     -0.010672
      0.87448     -1.86755      9.84275         0.002855     -0.000091     -0.000265
      0.92246      1.47337      6.68907         0.002235      0.000734      0.009637
      1.56071     -4.91587      9.81097         0.002131     -0.000649      0.000645
      1.91984     -1.10791      7.56104         0.000737     -0.002681     -0.002403
      1.90497     -0.51675      4.84656        -0.008999      0.005624     -0.000427
     -2.11226      1.01409     12.22945         0.000658     -0.000505      0.000506
     -5.83013     -1.32027      7.22106        -0.000041      0.000290      0.000447
     -1.67523      5.99195      7.17102         0.001534     -0.002501      0.003047
      3.41843      1.21305      3.52679         0.001623     -0.001857      0.002419
      3.74501      0.88477      6.56409         0.001231     -0.001710     -0.001280
      4.57441      3.38099      6.99538        -0.000143     -0.000438     -0.000758
     -4.59871     -1.82639      8.15465        -0.000651      0.001189      0.001613
     -1.84743     -0.26726      8.21172         0.000334      0.000672      0.000876
     -1.84400     -0.32946     11.35842         0.000793      0.000230     -0.000776
     -0.64345      5.02671      6.36298         0.001106     -0.000766      0.000032
     -0.58649      1.96513      6.47387         0.004998     -0.002249      0.002855
     -0.54218      1.97782      3.33952         0.004725     -0.000843     -0.002808
      0.73554     -1.94176      8.23358         0.001224     -0.001290     -0.000136
      0.76950     -1.94589     11.44857         0.001218     -0.000578     -0.000754
      0.93078     -4.99258      8.32116         0.001852     -0.001452      0.001718
      2.13287      0.27827      3.35528         0.000196      0.002019     -0.002497
      4.97882      1.87955      6.45427         0.001183     -0.001130      0.000361
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29603896 eV

  ML energy  without entropy=     -320.29603896  ML energy(sigma->0) =     -320.29603896

      MLFF:  cpu time      0.0106: real time      0.0124
     LOOP+:  cpu time      0.0106: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.72770812 E(eV): -.32029604E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1578  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60906   -14.47303   -11.78160     0.02655    -0.31553     0.11587
  in kB     -27.10011   -28.82056   -23.46105     0.05288    -0.62832     0.23074
  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.   -27.100     -28.820     -23.461       0.053      -0.628       0.231
  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)
 -----------------------------------------------------------------------------------
      2.15971      0.27521      6.57916         0.000929     -0.000240      0.001741
     -4.30854      2.22360      9.07232        -0.004409     -0.005701     -0.001713
      0.90567     -1.61950      4.82065        -0.016509      0.013037     -0.001490
     -0.06688     -1.20092      5.12060        -0.003465      0.005561     -0.001349
      0.86600     -2.05194      3.81244        -0.004067      0.002845     -0.000252
      1.24970     -2.37482      5.53701        -0.006290      0.002747      0.000160
     -1.08478      5.12911      4.81027        -0.001004      0.001708      0.000585
     -4.19292     -3.36614      7.80275        -0.001028      0.000694      0.001026
     -3.33248     -0.84829      7.90777         0.000219     -0.000127      0.001072
     -1.67839      0.10046      9.79493         0.000098      0.001977      0.000059
     -1.71552      1.33403      2.43726        -0.000498      0.000004      0.002221
     -1.66145      1.08238      7.33185        -0.000131     -0.000862     -0.001557
     -0.99625      1.85946      4.89151         0.010109     -0.006086      0.000005
     -0.79180      3.52232      6.94262         0.000057     -0.000957     -0.002105
     -0.74244     -1.38261      7.78157         0.000501      0.000059      0.001880
     -0.51260     -1.06432     11.93314         0.000384     -0.000481     -0.001268
     -4.56745      1.45201      9.88129         0.001541     -0.007515      0.000225
      0.77764     -3.49600      7.71841        -0.001019     -0.001117      0.000791
      0.88100      5.52422      6.60196         0.000800     -0.000416     -0.001371
      0.81111      1.12560      3.05740         0.003063      0.002834     -0.010666
      0.87454     -1.86755      9.84275         0.002852     -0.000085     -0.000269
      0.92251      1.47339      6.68928         0.002233      0.000734      0.009637
      1.56076     -4.91588      9.81098         0.002128     -0.000654      0.000646
      1.91985     -1.10797      7.56099         0.000738     -0.002686     -0.002409
      1.90477     -0.51662      4.84655        -0.008994      0.005621     -0.000427
     -2.11225      1.01407     12.22946         0.000655     -0.000504      0.000504
     -5.83013     -1.32026      7.22107        -0.000044      0.000292      0.000447
     -1.67519      5.99190      7.17109         0.001529     -0.002497      0.003043
      3.41847      1.21301      3.52684         0.001618     -0.001859      0.002419
      3.74504      0.88473      6.56407         0.001225     -0.001707     -0.001279
      4.57441      3.38098      6.99536        -0.000146     -0.000436     -0.000764
     -4.59871     -1.82637      8.15467        -0.000653      0.001193      0.001607
     -1.84743     -0.26726      8.21173         0.000333      0.000672      0.000865
     -1.84399     -0.32946     11.35841         0.000789      0.000230     -0.000779
     -0.64343      5.02670      6.36298         0.001102     -0.000763      0.000033
     -0.58643      1.96511      6.47391         0.004996     -0.002242      0.002855
     -0.54212      1.97780      3.33949         0.004719     -0.000837     -0.002806
      0.73555     -1.94178      8.23358         0.001222     -0.001292     -0.000142
      0.76951     -1.94590     11.44856         0.001214     -0.000574     -0.000760
      0.93080     -4.99260      8.32118         0.001844     -0.001457      0.001720
      2.13287      0.27829      3.35525         0.000184      0.002016     -0.002496
      4.97884      1.87954      6.45428         0.001175     -0.001129      0.000362
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29608414 eV

  ML energy  without entropy=     -320.29608414  ML energy(sigma->0) =     -320.29608414

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.72930332 E(eV): -.32029608E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1579  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60874   -14.47233   -11.78116     0.02523    -0.31538     0.11547
  in kB     -27.09948   -28.81916   -23.46016     0.05023    -0.62802     0.22994
  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.   -27.099     -28.819     -23.460       0.050      -0.628       0.230
  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)
 -----------------------------------------------------------------------------------
      2.15973      0.27521      6.57918         0.000921     -0.000242      0.001738
     -4.30867      2.22342      9.07226        -0.004410     -0.005651     -0.001669
      0.90517     -1.61910      4.82060        -0.016435      0.012978     -0.001485
     -0.06730     -1.20024      5.12043        -0.003450      0.005528     -0.001337
      0.86550     -2.05160      3.81241        -0.004052      0.002835     -0.000254
      1.24893     -2.37448      5.53703        -0.006255      0.002733      0.000155
     -1.08480      5.12914      4.81028        -0.001000      0.001709      0.000583
     -4.19295     -3.36612      7.80277        -0.001030      0.000696      0.001022
     -3.33248     -0.84829      7.90780         0.000218     -0.000125      0.001064
     -1.67839      0.10051      9.79493         0.000093      0.001973      0.000055
     -1.71553      1.33403      2.43731        -0.000504      0.000007      0.002225
     -1.66145      1.08236      7.33182        -0.000133     -0.000859     -0.001558
     -0.99602      1.85932      4.89151         0.010108     -0.006073      0.000007
     -0.79180      3.52230      6.94257         0.000056     -0.000954     -0.002100
     -0.74243     -1.38261      7.78161         0.000503      0.000062      0.001871
     -0.51259     -1.06433     11.93311         0.000383     -0.000478     -0.001271
     -4.56741      1.45184      9.88130         0.001514     -0.007493      0.000227
      0.77762     -3.49602      7.71843        -0.001024     -0.001119      0.000793
      0.88102      5.52421      6.60193         0.000797     -0.000415     -0.001366
      0.81118      1.12567      3.05716         0.003059      0.002834     -0.010659
      0.87460     -1.86756      9.84274         0.002849     -0.000079     -0.000274
      0.92256      1.47340      6.68950         0.002230      0.000735      0.009636
      1.56081     -4.91590      9.81100         0.002126     -0.000659      0.000646
      1.91987     -1.10803      7.56094         0.000739     -0.002691     -0.002415
      1.90457     -0.51650      4.84654        -0.008988      0.005618     -0.000427
     -2.11223      1.01406     12.22947         0.000652     -0.000503      0.000503
     -5.83013     -1.32026      7.22108        -0.000047      0.000293      0.000446
     -1.67516      5.99184      7.17116         0.001525     -0.002494      0.003039
      3.41851      1.21297      3.52690         0.001613     -0.001861      0.002420
      3.74506      0.88469      6.56404         0.001218     -0.001703     -0.001279
      4.57441      3.38097      6.99534        -0.000150     -0.000434     -0.000770
     -4.59872     -1.82636      8.15470        -0.000654      0.001197      0.001601
     -1.84743     -0.26725      8.21174         0.000332      0.000672      0.000855
     -1.84398     -0.32946     11.35840         0.000785      0.000230     -0.000782
     -0.64342      5.02669      6.36298         0.001098     -0.000760      0.000033
     -0.58637      1.96508      6.47394         0.004995     -0.002236      0.002855
     -0.54206      1.97779      3.33945         0.004714     -0.000830     -0.002804
      0.73557     -1.94180      8.23358         0.001220     -0.001294     -0.000149
      0.76953     -1.94590     11.44855         0.001210     -0.000570     -0.000766
      0.93083     -4.99261      8.32120         0.001836     -0.001461      0.001721
      2.13287      0.27832      3.35521         0.000173      0.002013     -0.002495
      4.97885      1.87952      6.45428         0.001167     -0.001128      0.000364
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29612919 eV

  ML energy  without entropy=     -320.29612919  ML energy(sigma->0) =     -320.29612919

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.73089810 E(eV): -.32029613E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1580  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60843   -14.47163   -11.78072     0.02389    -0.31522     0.11507
  in kB     -27.09885   -28.81777   -23.45929     0.04758    -0.62771     0.22914
  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.   -27.099     -28.818     -23.459       0.047      -0.628       0.229
  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)
 -----------------------------------------------------------------------------------
      2.15974      0.27521      6.57921         0.000912     -0.000243      0.001735
     -4.30880      2.22324      9.07220        -0.004412     -0.005602     -0.001625
      0.90466     -1.61870      4.82056        -0.016360      0.012917     -0.001480
     -0.06773     -1.19956      5.12026        -0.003435      0.005496     -0.001325
      0.86501     -2.05125      3.81238        -0.004037      0.002826     -0.000255
      1.24816     -2.37415      5.53706        -0.006220      0.002720      0.000150
     -1.08482      5.12918      4.81030        -0.000996      0.001710      0.000582
     -4.19297     -3.36611      7.80279        -0.001032      0.000698      0.001019
     -3.33247     -0.84829      7.90782         0.000218     -0.000124      0.001056
     -1.67838      0.10055      9.79493         0.000089      0.001968      0.000051
     -1.71554      1.33403      2.43736        -0.000509      0.000009      0.002229
     -1.66145      1.08234      7.33178        -0.000136     -0.000856     -0.001559
     -0.99580      1.85918      4.89151         0.010107     -0.006060      0.000008
     -0.79180      3.52228      6.94253         0.000054     -0.000951     -0.002096
     -0.74242     -1.38261      7.78166         0.000504      0.000065      0.001861
     -0.51258     -1.06434     11.93308         0.000381     -0.000475     -0.001273
     -4.56737      1.45167      9.88130         0.001488     -0.007472      0.000228
      0.77760     -3.49605      7.71844        -0.001028     -0.001122      0.000796
      0.88104      5.52420      6.60190         0.000794     -0.000414     -0.001361
      0.81125      1.12573      3.05693         0.003054      0.002835     -0.010653
      0.87467     -1.86756      9.84274         0.002845     -0.000072     -0.000279
      0.92261      1.47342      6.68971         0.002228      0.000735      0.009635
      1.56085     -4.91591      9.81101         0.002123     -0.000663      0.000646
      1.91988     -1.10808      7.56089         0.000741     -0.002697     -0.002420
      1.90437     -0.51638      4.84653        -0.008983      0.005615     -0.000427
     -2.11222      1.01405     12.22948         0.000649     -0.000503      0.000501
     -5.83013     -1.32025      7.22109        -0.000051      0.000294      0.000446
     -1.67512      5.99179      7.17123         0.001520     -0.002490      0.003035
      3.41854      1.21293      3.52695         0.001609     -0.001863      0.002420
      3.74509      0.88466      6.56401         0.001212     -0.001700     -0.001278
      4.57440      3.38096      6.99533        -0.000153     -0.000432     -0.000776
     -4.59873     -1.82634      8.15472        -0.000655      0.001202      0.001595
     -1.84742     -0.26724      8.21175         0.000332      0.000672      0.000844
     -1.84397     -0.32945     11.35839         0.000780      0.000229     -0.000785
     -0.64340      5.02668      6.36298         0.001094     -0.000758      0.000034
     -0.58630      1.96505      6.47398         0.004993     -0.002230      0.002854
     -0.54200      1.97778      3.33942         0.004708     -0.000824     -0.002801
      0.73558     -1.94181      8.23358         0.001218     -0.001296     -0.000155
      0.76954     -1.94591     11.44854         0.001206     -0.000565     -0.000771
      0.93085     -4.99263      8.32122         0.001827     -0.001465      0.001722
      2.13288      0.27834      3.35518         0.000162      0.002011     -0.002493
      4.97887      1.87951      6.45429         0.001160     -0.001127      0.000366
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29617412 eV

  ML energy  without entropy=     -320.29617412  ML energy(sigma->0) =     -320.29617412

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.73249246 E(eV): -.32029617E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1581  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60812   -14.47093   -11.78029     0.02256    -0.31507     0.11466
  in kB     -27.09824   -28.81638   -23.45844     0.04493    -0.62741     0.22833
  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.   -27.098     -28.816     -23.458       0.045      -0.627       0.228
  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)
 -----------------------------------------------------------------------------------
      2.15975      0.27521      6.57923         0.000904     -0.000244      0.001732
     -4.30893      2.22307      9.07215        -0.004412     -0.005552     -0.001582
      0.90416     -1.61830      4.82051        -0.016285      0.012856     -0.001475
     -0.06815     -1.19887      5.12009        -0.003420      0.005464     -0.001314
      0.86452     -2.05091      3.81235        -0.004021      0.002817     -0.000256
      1.24739     -2.37381      5.53708        -0.006186      0.002707      0.000143
     -1.08484      5.12922      4.81031        -0.000993      0.001710      0.000581
     -4.19299     -3.36609      7.80282        -0.001033      0.000700      0.001015
     -3.33247     -0.84830      7.90785         0.000217     -0.000122      0.001047
     -1.67838      0.10060      9.79493         0.000085      0.001964      0.000048
     -1.71555      1.33403      2.43740        -0.000514      0.000012      0.002233
     -1.66146      1.08232      7.33175        -0.000138     -0.000852     -0.001561
     -0.99557      1.85905      4.89151         0.010106     -0.006046      0.000009
     -0.79179      3.52226      6.94248         0.000052     -0.000948     -0.002092
     -0.74241     -1.38261      7.78170         0.000505      0.000068      0.001852
     -0.51257     -1.06435     11.93306         0.000379     -0.000473     -0.001275
     -4.56733      1.45150      9.88131         0.001461     -0.007450      0.000230
      0.77758     -3.49607      7.71846        -0.001033     -0.001124      0.000798
      0.88106      5.52419      6.60187         0.000791     -0.000413     -0.001356
      0.81132      1.12579      3.05669         0.003049      0.002835     -0.010646
      0.87473     -1.86756      9.84273         0.002842     -0.000066     -0.000283
      0.92266      1.47343      6.68992         0.002226      0.000735      0.009634
      1.56090     -4.91592      9.81103         0.002120     -0.000668      0.000647
      1.91990     -1.10814      7.56083         0.000742     -0.002702     -0.002425
      1.90417     -0.51625      4.84652        -0.008977      0.005613     -0.000427
     -2.11220      1.01404     12.22950         0.000646     -0.000502      0.000500
     -5.83013     -1.32024      7.22110        -0.000054      0.000295      0.000445
     -1.67509      5.99173      7.17129         0.001515     -0.002487      0.003031
      3.41858      1.21289      3.52700         0.001604     -0.001865      0.002421
      3.74512      0.88462      6.56398         0.001206     -0.001696     -0.001277
      4.57440      3.38095      6.99531        -0.000156     -0.000430     -0.000782
     -4.59874     -1.82633      8.15474        -0.000657      0.001206      0.001589
     -1.84742     -0.26723      8.21176         0.000331      0.000672      0.000834
     -1.84396     -0.32945     11.35838         0.000776      0.000229     -0.000788
     -0.64339      5.02667      6.36298         0.001090     -0.000755      0.000034
     -0.58624      1.96502      6.47402         0.004991     -0.002224      0.002854
     -0.54194      1.97777      3.33938         0.004702     -0.000817     -0.002799
      0.73560     -1.94183      8.23358         0.001216     -0.001298     -0.000162
      0.76956     -1.94592     11.44853         0.001202     -0.000561     -0.000776
      0.93087     -4.99265      8.32124         0.001819     -0.001469      0.001723
      2.13288      0.27837      3.35515         0.000151      0.002008     -0.002492
      4.97889      1.87949      6.45429         0.001152     -0.001126      0.000367
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29621891 eV

  ML energy  without entropy=     -320.29621891  ML energy(sigma->0) =     -320.29621891

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.73408639 E(eV): -.32029622E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1582  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60782   -14.47024   -11.77987     0.02122    -0.31492     0.11426
  in kB     -27.09763   -28.81499   -23.45760     0.04227    -0.62711     0.22753
  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.   -27.097     -28.815     -23.458       0.042      -0.627       0.228
  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)
 -----------------------------------------------------------------------------------
      2.15976      0.27520      6.57925         0.000896     -0.000246      0.001728
     -4.30906      2.22289      9.07209        -0.004412     -0.005502     -0.001540
      0.90366     -1.61791      4.82047        -0.016209      0.012795     -0.001470
     -0.06857     -1.19819      5.11993        -0.003405      0.005432     -0.001302
      0.86402     -2.05056      3.81232        -0.004006      0.002808     -0.000256
      1.24662     -2.37348      5.53710        -0.006151      0.002695      0.000137
     -1.08487      5.12926      4.81032        -0.000989      0.001711      0.000580
     -4.19301     -3.36608      7.80284        -0.001035      0.000701      0.001011
     -3.33246     -0.84830      7.90787         0.000216     -0.000121      0.001039
     -1.67838      0.10064      9.79493         0.000080      0.001959      0.000044
     -1.71556      1.33403      2.43745        -0.000520      0.000015      0.002237
     -1.66146      1.08230      7.33171        -0.000141     -0.000849     -0.001562
     -0.99535      1.85891      4.89151         0.010104     -0.006033      0.000011
     -0.79179      3.52223      6.94243         0.000050     -0.000945     -0.002088
     -0.74240     -1.38261      7.78174         0.000507      0.000072      0.001843
     -0.51256     -1.06436     11.93303         0.000378     -0.000470     -0.001278
     -4.56730      1.45133      9.88131         0.001435     -0.007429      0.000233
      0.77755     -3.49610      7.71848        -0.001037     -0.001127      0.000801
      0.88108      5.52418      6.60184         0.000788     -0.000412     -0.001351
      0.81139      1.12585      3.05645         0.003044      0.002836     -0.010639
      0.87480     -1.86757      9.84273         0.002839     -0.000060     -0.000287
      0.92271      1.47345      6.69014         0.002223      0.000735      0.009632
      1.56095     -4.91594      9.81104         0.002118     -0.000672      0.000647
      1.91992     -1.10820      7.56078         0.000743     -0.002707     -0.002430
      1.90397     -0.51612      4.84651        -0.008971      0.005610     -0.000427
     -2.11219      1.01403     12.22951         0.000643     -0.000502      0.000499
     -5.83013     -1.32024      7.22111        -0.000057      0.000296      0.000444
     -1.67505      5.99168      7.17136         0.001511     -0.002483      0.003026
      3.41862      1.21285      3.52706         0.001598     -0.001867      0.002421
      3.74515      0.88458      6.56395         0.001199     -0.001693     -0.001275
      4.57440      3.38094      6.99530        -0.000160     -0.000428     -0.000788
     -4.59875     -1.82631      8.15476        -0.000658      0.001211      0.001583
     -1.84741     -0.26722      8.21177         0.000330      0.000672      0.000823
     -1.84395     -0.32945     11.35837         0.000771      0.000229     -0.000792
     -0.64337      5.02666      6.36298         0.001086     -0.000752      0.000035
     -0.58618      1.96499      6.47405         0.004989     -0.002218      0.002854
     -0.54188      1.97776      3.33935         0.004696     -0.000811     -0.002797
      0.73561     -1.94184      8.23358         0.001214     -0.001300     -0.000169
      0.76958     -1.94593     11.44852         0.001198     -0.000557     -0.000780
      0.93090     -4.99267      8.32126         0.001811     -0.001472      0.001725
      2.13288      0.27839      3.35512         0.000140      0.002005     -0.002490
      4.97890      1.87948      6.45429         0.001145     -0.001125      0.000369
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29626358 eV

  ML energy  without entropy=     -320.29626358  ML energy(sigma->0) =     -320.29626358

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.73567991 E(eV): -.32029626E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1583  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60752   -14.46954   -11.77946     0.01989    -0.31477     0.11386
  in kB     -27.09704   -28.81361   -23.45678     0.03960    -0.62681     0.22673
  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.   -27.097     -28.813     -23.457       0.039      -0.627       0.227
  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)
 -----------------------------------------------------------------------------------
      2.15978      0.27520      6.57927         0.000888     -0.000247      0.001726
     -4.30919      2.22271      9.07203        -0.004412     -0.005451     -0.001499
      0.90316     -1.61751      4.82042        -0.016135      0.012734     -0.001465
     -0.06899     -1.19751      5.11976        -0.003390      0.005399     -0.001291
      0.86353     -2.05022      3.81229        -0.003991      0.002799     -0.000255
      1.24585     -2.37314      5.53712        -0.006116      0.002681      0.000131
     -1.08489      5.12930      4.81034        -0.000985      0.001712      0.000578
     -4.19304     -3.36606      7.80286        -0.001036      0.000703      0.001008
     -3.33246     -0.84830      7.90790         0.000215     -0.000119      0.001031
     -1.67838      0.10069      9.79494         0.000076      0.001955      0.000041
     -1.71557      1.33403      2.43750        -0.000525      0.000017      0.002241
     -1.66146      1.08228      7.33168        -0.000143     -0.000846     -0.001563
     -0.99512      1.85877      4.89151         0.010103     -0.006020      0.000012
     -0.79179      3.52221      6.94238         0.000049     -0.000942     -0.002083
     -0.74239     -1.38260      7.78179         0.000508      0.000075      0.001834
     -0.51255     -1.06437     11.93300         0.000376     -0.000467     -0.001280
     -4.56726      1.45116      9.88132         0.001408     -0.007407      0.000236
      0.77753     -3.49612      7.71850        -0.001042     -0.001130      0.000804
      0.88109      5.52417      6.60181         0.000785     -0.000411     -0.001346
      0.81146      1.12592      3.05621         0.003038      0.002836     -0.010632
      0.87486     -1.86757      9.84272         0.002835     -0.000054     -0.000291
      0.92276      1.47347      6.69036         0.002220      0.000735      0.009630
      1.56100     -4.91595      9.81106         0.002115     -0.000677      0.000647
      1.91993     -1.10826      7.56073         0.000744     -0.002711     -0.002435
      1.90377     -0.51600      4.84650        -0.008964      0.005607     -0.000427
     -2.11217      1.01402     12.22952         0.000640     -0.000501      0.000497
     -5.83013     -1.32023      7.22112        -0.000060      0.000297      0.000443
     -1.67502      5.99162      7.17143         0.001506     -0.002480      0.003022
      3.41865      1.21280      3.52711         0.001593     -0.001869      0.002421
      3.74518      0.88454      6.56392         0.001193     -0.001689     -0.001274
      4.57440      3.38093      6.99528        -0.000163     -0.000426     -0.000794
     -4.59876     -1.82630      8.15478        -0.000659      0.001215      0.001578
     -1.84741     -0.26721      8.21179         0.000329      0.000672      0.000812
     -1.84394     -0.32944     11.35836         0.000766      0.000229     -0.000795
     -0.64336      5.02665      6.36298         0.001082     -0.000749      0.000035
     -0.58611      1.96496      6.47409         0.004987     -0.002212      0.002854
     -0.54182      1.97775      3.33931         0.004690     -0.000804     -0.002794
      0.73563     -1.94186      8.23357         0.001212     -0.001302     -0.000177
      0.76959     -1.94593     11.44851         0.001194     -0.000553     -0.000785
      0.93092     -4.99269      8.32129         0.001803     -0.001475      0.001726
      2.13289      0.27842      3.35509         0.000130      0.002002     -0.002488
      4.97892      1.87947      6.45430         0.001137     -0.001124      0.000370
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29630812 eV

  ML energy  without entropy=     -320.29630812  ML energy(sigma->0) =     -320.29630812

      MLFF:  cpu time      0.0099: real time      0.0358
     LOOP+:  cpu time      0.0099: real time      0.0358

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.73727301 E(eV): -.32029631E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1584  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60722   -14.46885   -11.77905     0.01854    -0.31462     0.11346
  in kB     -27.09645   -28.81223   -23.45597     0.03692    -0.62651     0.22593
  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.   -27.096     -28.812     -23.456       0.037      -0.627       0.226
  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)
 -----------------------------------------------------------------------------------
      2.15979      0.27520      6.57930         0.000879     -0.000249      0.001723
     -4.30932      2.22254      9.07198        -0.004412     -0.005402     -0.001457
      0.90266     -1.61712      4.82038        -0.016061      0.012674     -0.001459
     -0.06941     -1.19683      5.11959        -0.003374      0.005367     -0.001279
      0.86304     -2.04987      3.81226        -0.003976      0.002790     -0.000256
      1.24509     -2.37281      5.53714        -0.006081      0.002668      0.000125
     -1.08491      5.12933      4.81035        -0.000982      0.001712      0.000577
     -4.19306     -3.36605      7.80289        -0.001038      0.000705      0.001004
     -3.33245     -0.84830      7.90792         0.000214     -0.000118      0.001023
     -1.67837      0.10073      9.79494         0.000072      0.001950      0.000037
     -1.71558      1.33403      2.43755        -0.000530      0.000020      0.002245
     -1.66147      1.08226      7.33164        -0.000146     -0.000843     -0.001565
     -0.99489      1.85863      4.89151         0.010101     -0.006006      0.000013
     -0.79179      3.52219      6.94234         0.000047     -0.000940     -0.002079
     -0.74238     -1.38260      7.78183         0.000509      0.000078      0.001825
     -0.51254     -1.06438     11.93297         0.000375     -0.000465     -0.001282
     -4.56722      1.45099      9.88132         0.001381     -0.007385      0.000239
      0.77751     -3.49615      7.71851        -0.001046     -0.001133      0.000807
      0.88111      5.52416      6.60178         0.000782     -0.000410     -0.001341
      0.81153      1.12598      3.05597         0.003033      0.002836     -0.010624
      0.87492     -1.86757      9.84271         0.002832     -0.000048     -0.000295
      0.92281      1.47348      6.69057         0.002218      0.000735      0.009629
      1.56104     -4.91597      9.81107         0.002111     -0.000681      0.000647
      1.91995     -1.10832      7.56067         0.000745     -0.002716     -0.002440
      1.90357     -0.51587      4.84649        -0.008957      0.005604     -0.000427
     -2.11216      1.01401     12.22953         0.000637     -0.000501      0.000495
     -5.83013     -1.32023      7.22113        -0.000063      0.000298      0.000443
     -1.67499      5.99156      7.17150         0.001501     -0.002476      0.003018
      3.41869      1.21276      3.52717         0.001587     -0.001871      0.002421
      3.74520      0.88450      6.56390         0.001187     -0.001686     -0.001272
      4.57439      3.38092      6.99526        -0.000167     -0.000423     -0.000800
     -4.59876     -1.82628      8.15480        -0.000660      0.001219      0.001572
     -1.84740     -0.26721      8.21180         0.000328      0.000671      0.000802
     -1.84393     -0.32944     11.35835         0.000760      0.000230     -0.000799
     -0.64335      5.02664      6.36298         0.001078     -0.000747      0.000035
     -0.58605      1.96493      6.47413         0.004985     -0.002205      0.002854
     -0.54176      1.97774      3.33927         0.004684     -0.000798     -0.002792
      0.73564     -1.94188      8.23357         0.001210     -0.001304     -0.000184
      0.76961     -1.94594     11.44850         0.001190     -0.000548     -0.000790
      0.93095     -4.99271      8.32131         0.001795     -0.001479      0.001727
      2.13289      0.27845      3.35506         0.000120      0.001999     -0.002487
      4.97893      1.87945      6.45430         0.001130     -0.001123      0.000371
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29635254 eV

  ML energy  without entropy=     -320.29635254  ML energy(sigma->0) =     -320.29635254

      MLFF:  cpu time      0.0101: real time      0.0143
     LOOP+:  cpu time      0.0101: real time      0.0143

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.73886569 E(eV): -.32029635E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1585  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60693   -14.46815   -11.77866     0.01720    -0.31447     0.11306
  in kB     -27.09587   -28.81085   -23.45517     0.03424    -0.62621     0.22513
  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.   -27.096     -28.811     -23.455       0.034      -0.626       0.225
  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)
 -----------------------------------------------------------------------------------
      2.15980      0.27519      6.57932         0.000871     -0.000250      0.001720
     -4.30946      2.22236      9.07192        -0.004412     -0.005353     -0.001416
      0.90216     -1.61672      4.82033        -0.015987      0.012615     -0.001453
     -0.06983     -1.19616      5.11943        -0.003358      0.005334     -0.001268
      0.86254     -2.04953      3.81223        -0.003961      0.002780     -0.000256
      1.24432     -2.37247      5.53716        -0.006045      0.002653      0.000119
     -1.08494      5.12937      4.81036        -0.000978      0.001713      0.000576
     -4.19308     -3.36603      7.80291        -0.001039      0.000706      0.001000
     -3.33245     -0.84831      7.90795         0.000213     -0.000116      0.001015
     -1.67837      0.10078      9.79494         0.000067      0.001945      0.000033
     -1.71560      1.33403      2.43760        -0.000534      0.000023      0.002249
     -1.66147      1.08224      7.33161        -0.000148     -0.000839     -0.001566
     -0.99466      1.85849      4.89151         0.010099     -0.005993      0.000014
     -0.79179      3.52217      6.94229         0.000045     -0.000937     -0.002075
     -0.74236     -1.38260      7.78187         0.000510      0.000081      0.001816
     -0.51253     -1.06439     11.93294         0.000373     -0.000462     -0.001284
     -4.56719      1.45082      9.88133         0.001355     -0.007362      0.000242
      0.77749     -3.49617      7.71853        -0.001050     -0.001136      0.000809
      0.88113      5.52415      6.60175         0.000780     -0.000409     -0.001336
      0.81160      1.12605      3.05573         0.003028      0.002836     -0.010617
      0.87499     -1.86757      9.84271         0.002829     -0.000041     -0.000298
      0.92286      1.47350      6.69079         0.002215      0.000735      0.009627
      1.56109     -4.91598      9.81108         0.002108     -0.000685      0.000647
      1.91997     -1.10838      7.56062         0.000746     -0.002721     -0.002445
      1.90336     -0.51574      4.84649        -0.008950      0.005600     -0.000427
     -2.11214      1.01399     12.22954         0.000634     -0.000501      0.000494
     -5.83013     -1.32022      7.22114        -0.000066      0.000300      0.000442
     -1.67495      5.99151      7.17157         0.001496     -0.002473      0.003013
      3.41873      1.21272      3.52722         0.001582     -0.001873      0.002421
      3.74523      0.88446      6.56387         0.001181     -0.001682     -0.001271
      4.57439      3.38091      6.99525        -0.000170     -0.000420     -0.000806
     -4.59877     -1.82627      8.15482        -0.000661      0.001224      0.001566
     -1.84740     -0.26720      8.21181         0.000327      0.000671      0.000791
     -1.84392     -0.32944     11.35834         0.000755      0.000231     -0.000803
     -0.64333      5.02663      6.36298         0.001074     -0.000744      0.000035
     -0.58598      1.96490      6.47416         0.004982     -0.002199      0.002854
     -0.54170      1.97773      3.33924         0.004678     -0.000791     -0.002790
      0.73566     -1.94189      8.23357         0.001208     -0.001305     -0.000191
      0.76962     -1.94595     11.44849         0.001186     -0.000544     -0.000796
      0.93097     -4.99272      8.32133         0.001786     -0.001482      0.001729
      2.13289      0.27847      3.35502         0.000109      0.001996     -0.002485
      4.97895      1.87944      6.45431         0.001122     -0.001122      0.000372
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29639682 eV

  ML energy  without entropy=     -320.29639682  ML energy(sigma->0) =     -320.29639682

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.74045795 E(eV): -.32029640E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1586  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60665   -14.46746   -11.77827     0.01585    -0.31432     0.11266
  in kB     -27.09531   -28.80947   -23.45440     0.03156    -0.62591     0.22434
  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.   -27.095     -28.809     -23.454       0.031      -0.626       0.224
  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)
 -----------------------------------------------------------------------------------
      2.15982      0.27519      6.57935         0.000863     -0.000252      0.001717
     -4.30959      2.22219      9.07187        -0.004411     -0.005305     -0.001374
      0.90166     -1.61632      4.82029        -0.015913      0.012556     -0.001447
     -0.07025     -1.19548      5.11927        -0.003342      0.005302     -0.001256
      0.86205     -2.04918      3.81220        -0.003945      0.002771     -0.000257
      1.24355     -2.37214      5.53718        -0.006010      0.002639      0.000113
     -1.08496      5.12941      4.81037        -0.000975      0.001713      0.000574
     -4.19311     -3.36601      7.80293        -0.001040      0.000708      0.000996
     -3.33244     -0.84831      7.90797         0.000212     -0.000115      0.001007
     -1.67837      0.10082      9.79494         0.000063      0.001941      0.000030
     -1.71561      1.33403      2.43765        -0.000539      0.000026      0.002253
     -1.66147      1.08222      7.33157        -0.000150     -0.000836     -0.001568
     -0.99443      1.85836      4.89151         0.010097     -0.005979      0.000015
     -0.79179      3.52215      6.94224         0.000043     -0.000935     -0.002070
     -0.74235     -1.38260      7.78191         0.000511      0.000084      0.001807
     -0.51253     -1.06441     11.93291         0.000372     -0.000459     -0.001286
     -4.56715      1.45065      9.88133         0.001329     -0.007337      0.000244
      0.77746     -3.49620      7.71855        -0.001055     -0.001138      0.000811
      0.88115      5.52414      6.60171         0.000777     -0.000408     -0.001331
      0.81167      1.12611      3.05548         0.003022      0.002835     -0.010609
      0.87505     -1.86757      9.84270         0.002826     -0.000035     -0.000301
      0.92291      1.47352      6.69101         0.002212      0.000735      0.009624
      1.56114     -4.91600      9.81110         0.002105     -0.000689      0.000647
      1.91998     -1.10845      7.56056         0.000747     -0.002725     -0.002450
      1.90316     -0.51562      4.84648        -0.008943      0.005597     -0.000427
     -2.11213      1.01398     12.22955         0.000631     -0.000501      0.000492
     -5.83013     -1.32021      7.22115        -0.000069      0.000301      0.000441
     -1.67492      5.99145      7.17164         0.001491     -0.002469      0.003009
      3.41876      1.21268      3.52728         0.001576     -0.001875      0.002421
      3.74526      0.88442      6.56384         0.001174     -0.001679     -0.001269
      4.57439      3.38090      6.99523        -0.000174     -0.000418     -0.000811
     -4.59878     -1.82625      8.15484        -0.000662      0.001228      0.001560
     -1.84740     -0.26719      8.21182         0.000326      0.000670      0.000781
     -1.84391     -0.32944     11.35833         0.000749      0.000231     -0.000807
     -0.64332      5.02662      6.36298         0.001069     -0.000741      0.000035
     -0.58592      1.96487      6.47420         0.004980     -0.002193      0.002854
     -0.54164      1.97772      3.33920         0.004672     -0.000784     -0.002787
      0.73568     -1.94191      8.23357         0.001206     -0.001307     -0.000199
      0.76964     -1.94596     11.44848         0.001182     -0.000540     -0.000802
      0.93099     -4.99274      8.32135         0.001778     -0.001486      0.001730
      2.13289      0.27850      3.35499         0.000099      0.001993     -0.002483
      4.97896      1.87942      6.45431         0.001115     -0.001122      0.000372
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29644098 eV

  ML energy  without entropy=     -320.29644098  ML energy(sigma->0) =     -320.29644098

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.74204978 E(eV): -.32029644E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1587  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60637   -14.46677   -11.77788     0.01449    -0.31417     0.11226
  in kB     -27.09475   -28.80809   -23.45363     0.02886    -0.62561     0.22354
  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.   -27.095     -28.808     -23.454       0.029      -0.626       0.224
  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)
 -----------------------------------------------------------------------------------
      2.15983      0.27519      6.57937         0.000856     -0.000253      0.001714
     -4.30972      2.22202      9.07182        -0.004411     -0.005256     -0.001333
      0.90116     -1.61593      4.82024        -0.015838      0.012496     -0.001441
     -0.07067     -1.19480      5.11910        -0.003326      0.005269     -0.001244
      0.86155     -2.04884      3.81217        -0.003930      0.002761     -0.000258
      1.24279     -2.37181      5.53720        -0.005974      0.002625      0.000107
     -1.08498      5.12945      4.81039        -0.000971      0.001713      0.000573
     -4.19313     -3.36600      7.80296        -0.001041      0.000709      0.000992
     -3.33244     -0.84831      7.90800         0.000212     -0.000114      0.000998
     -1.67837      0.10087      9.79494         0.000058      0.001936      0.000026
     -1.71562      1.33403      2.43770        -0.000544      0.000029      0.002257
     -1.66147      1.08220      7.33154        -0.000152     -0.000833     -0.001569
     -0.99420      1.85822      4.89151         0.010095     -0.005966      0.000016
     -0.79179      3.52212      6.94219         0.000041     -0.000932     -0.002066
     -0.74234     -1.38260      7.78196         0.000512      0.000087      0.001798
     -0.51252     -1.06442     11.93288         0.000370     -0.000456     -0.001288
     -4.56712      1.45048      9.88134         0.001303     -0.007313      0.000247
      0.77744     -3.49622      7.71857        -0.001059     -0.001140      0.000814
      0.88117      5.52413      6.60168         0.000774     -0.000407     -0.001327
      0.81173      1.12617      3.05524         0.003017      0.002835     -0.010601
      0.87512     -1.86758      9.84270         0.002822     -0.000029     -0.000304
      0.92296      1.47353      6.69123         0.002209      0.000735      0.009622
      1.56119     -4.91601      9.81111         0.002101     -0.000694      0.000648
      1.92000     -1.10851      7.56051         0.000748     -0.002730     -0.002456
      1.90296     -0.51549      4.84647        -0.008936      0.005593     -0.000427
     -2.11211      1.01397     12.22957         0.000628     -0.000500      0.000491
     -5.83013     -1.32021      7.22116        -0.000072      0.000302      0.000440
     -1.67488      5.99139      7.17171         0.001486     -0.002466      0.003005
      3.41880      1.21264      3.52733         0.001571     -0.001876      0.002420
      3.74529      0.88439      6.56381         0.001168     -0.001675     -0.001267
      4.57438      3.38089      6.99521        -0.000177     -0.000415     -0.000817
     -4.59879     -1.82624      8.15486        -0.000663      0.001232      0.001554
     -1.84739     -0.26718      8.21183         0.000324      0.000670      0.000771
     -1.84390     -0.32943     11.35832         0.000744      0.000232     -0.000811
     -0.64330      5.02661      6.36298         0.001065     -0.000739      0.000036
     -0.58585      1.96484      6.47424         0.004977     -0.002187      0.002854
     -0.54157      1.97771      3.33916         0.004666     -0.000778     -0.002785
      0.73569     -1.94193      8.23357         0.001204     -0.001309     -0.000206
      0.76965     -1.94596     11.44847         0.001178     -0.000535     -0.000808
      0.93102     -4.99276      8.32138         0.001770     -0.001490      0.001732
      2.13290      0.27852      3.35496         0.000089      0.001990     -0.002481
      4.97898      1.87941      6.45432         0.001108     -0.001121      0.000373
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29648501 eV

  ML energy  without entropy=     -320.29648501  ML energy(sigma->0) =     -320.29648501

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.74364119 E(eV): -.32029649E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1588  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60604   -14.46606   -11.77746     0.01317    -0.31404     0.11181
  in kB     -27.09409   -28.80669   -23.45279     0.02622    -0.62537     0.22265
  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.   -27.094     -28.807     -23.453       0.026      -0.625       0.223
  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)
 -----------------------------------------------------------------------------------
      2.15984      0.27518      6.57939         0.000848     -0.000255      0.001712
     -4.30986      2.22185      9.07177        -0.004410     -0.005208     -0.001293
      0.90065     -1.61553      4.82020        -0.015763      0.012436     -0.001434
     -0.07110     -1.19413      5.11894        -0.003311      0.005237     -0.001232
      0.86106     -2.04849      3.81214        -0.003915      0.002752     -0.000259
      1.24203     -2.37147      5.53722        -0.005939      0.002611      0.000101
     -1.08501      5.12949      4.81040        -0.000968      0.001713      0.000571
     -4.19315     -3.36598      7.80298        -0.001043      0.000711      0.000988
     -3.33243     -0.84832      7.90802         0.000211     -0.000112      0.000990
     -1.67836      0.10091      9.79494         0.000054      0.001931      0.000022
     -1.71563      1.33403      2.43775        -0.000549      0.000032      0.002261
     -1.66148      1.08218      7.33150        -0.000154     -0.000830     -0.001571
     -0.99397      1.85808      4.89151         0.010093     -0.005953      0.000017
     -0.79178      3.52210      6.94214         0.000040     -0.000930     -0.002061
     -0.74233     -1.38260      7.78200         0.000513      0.000090      0.001789
     -0.51251     -1.06443     11.93286         0.000368     -0.000453     -0.001290
     -4.56708      1.45030      9.88134         0.001277     -0.007289      0.000250
      0.77742     -3.49625      7.71859        -0.001063     -0.001142      0.000816
      0.88119      5.52413      6.60165         0.000771     -0.000406     -0.001322
      0.81180      1.12624      3.05500         0.003021      0.002839     -0.010602
      0.87518     -1.86758      9.84269         0.002819     -0.000023     -0.000307
      0.92301      1.47355      6.69145         0.002205      0.000734      0.009619
      1.56124     -4.91603      9.81113         0.002098     -0.000698      0.000648
      1.92002     -1.10857      7.56045         0.000748     -0.002734     -0.002461
      1.90275     -0.51536      4.84646        -0.008928      0.005590     -0.000428
     -2.11210      1.01396     12.22958         0.000625     -0.000500      0.000490
     -5.83013     -1.32020      7.22117        -0.000075      0.000303      0.000439
     -1.67485      5.99134      7.17178         0.001481     -0.002462      0.003000
      3.41884      1.21259      3.52739         0.001565     -0.001877      0.002420
      3.74532      0.88435      6.56378         0.001162     -0.001671     -0.001265
      4.57438      3.38088      6.99519        -0.000181     -0.000412     -0.000822
     -4.59880     -1.82622      8.15488        -0.000673      0.001231      0.001557
     -1.84739     -0.26717      8.21184         0.000322      0.000669      0.000761
     -1.84389     -0.32943     11.35831         0.000738      0.000233     -0.000815
     -0.64329      5.02660      6.36298         0.001061     -0.000736      0.000036
     -0.58579      1.96482      6.47427         0.004975     -0.002181      0.002853
     -0.54151      1.97769      3.33913         0.004659     -0.000771     -0.002782
      0.73571     -1.94194      8.23356         0.001202     -0.001311     -0.000212
      0.76967     -1.94597     11.44846         0.001174     -0.000530     -0.000814
      0.93104     -4.99278      8.32140         0.001762     -0.001495      0.001733
      2.13290      0.27855      3.35493         0.000079      0.001987     -0.002479
      4.97899      1.87939      6.45432         0.001101     -0.001120      0.000374
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29652891 eV

  ML energy  without entropy=     -320.29652891  ML energy(sigma->0) =     -320.29652891

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.74523217 E(eV): -.32029653E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1589  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60576   -14.46537   -11.77709     0.01181    -0.31390     0.11141
  in kB     -27.09355   -28.80531   -23.45205     0.02351    -0.62507     0.22186
  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.   -27.093     -28.805     -23.452       0.023      -0.625       0.222
  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)
 -----------------------------------------------------------------------------------
      2.15985      0.27518      6.57942         0.000840     -0.000256      0.001709
     -4.30999      2.22167      9.07172        -0.004409     -0.005159     -0.001253
      0.90015     -1.61514      4.82015        -0.015687      0.012376     -0.001428
     -0.07152     -1.19346      5.11878        -0.003296      0.005205     -0.001219
      0.86056     -2.04814      3.81211        -0.003899      0.002742     -0.000259
      1.24127     -2.37114      5.53724        -0.005904      0.002597      0.000095
     -1.08503      5.12953      4.81041        -0.000965      0.001713      0.000570
     -4.19318     -3.36597      7.80300        -0.001044      0.000713      0.000984
     -3.33243     -0.84832      7.90805         0.000210     -0.000111      0.000983
     -1.67836      0.10096      9.79494         0.000049      0.001927      0.000018
     -1.71564      1.33403      2.43781        -0.000554      0.000035      0.002265
     -1.66148      1.08216      7.33147        -0.000156     -0.000827     -0.001572
     -0.99374      1.85794      4.89151         0.010091     -0.005940      0.000019
     -0.79178      3.52208      6.94210         0.000038     -0.000927     -0.002056
     -0.74232     -1.38260      7.78204         0.000514      0.000092      0.001781
     -0.51250     -1.06444     11.93283         0.000366     -0.000450     -0.001292
     -4.56705      1.45013      9.88135         0.001250     -0.007264      0.000254
      0.77739     -3.49627      7.71860        -0.001067     -0.001143      0.000818
      0.88120      5.52412      6.60162         0.000768     -0.000406     -0.001317
      0.81187      1.12630      3.05475         0.003015      0.002839     -0.010593
      0.87525     -1.86758      9.84268         0.002816     -0.000017     -0.000310
      0.92306      1.47357      6.69167         0.002202      0.000734      0.009616
      1.56129     -4.91604      9.81114         0.002094     -0.000702      0.000648
      1.92003     -1.10863      7.56040         0.000749     -0.002738     -0.002465
      1.90254     -0.51523      4.84645        -0.008920      0.005586     -0.000428
     -2.11209      1.01395     12.22959         0.000621     -0.000500      0.000488
     -5.83013     -1.32019      7.22118        -0.000078      0.000304      0.000438
     -1.67481      5.99128      7.17185         0.001476     -0.002459      0.002996
      3.41887      1.21255      3.52744         0.001560     -0.001879      0.002419
      3.74534      0.88431      6.56375         0.001156     -0.001667     -0.001262
      4.57438      3.38087      6.99518        -0.000185     -0.000410     -0.000827
     -4.59881     -1.82621      8.15490        -0.000673      0.001235      0.001551
     -1.84738     -0.26716      8.21185         0.000320      0.000669      0.000750
     -1.84388     -0.32943     11.35830         0.000732      0.000234     -0.000818
     -0.64327      5.02659      6.36299         0.001057     -0.000734      0.000036
     -0.58572      1.96479      6.47431         0.004972     -0.002175      0.002853
     -0.54145      1.97768      3.33909         0.004653     -0.000765     -0.002780
      0.73572     -1.94196      8.23356         0.001200     -0.001312     -0.000219
      0.76969     -1.94598     11.44845         0.001170     -0.000525     -0.000821
      0.93107     -4.99280      8.32142         0.001753     -0.001500      0.001735
      2.13290      0.27858      3.35489         0.000069      0.001984     -0.002477
      4.97901      1.87938      6.45433         0.001094     -0.001120      0.000374
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29657268 eV

  ML energy  without entropy=     -320.29657268  ML energy(sigma->0) =     -320.29657268

      MLFF:  cpu time      0.0111: real time      0.0118
     LOOP+:  cpu time      0.0111: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.74682274 E(eV): -.32029657E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1590  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60550   -14.46468   -11.77673     0.01045    -0.31375     0.11102
  in kB     -27.09302   -28.80394   -23.45133     0.02080    -0.62478     0.22107
  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.   -27.093     -28.804     -23.451       0.021      -0.625       0.221
  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)
 -----------------------------------------------------------------------------------
      2.15987      0.27518      6.57944         0.000832     -0.000258      0.001707
     -4.31013      2.22150      9.07167        -0.004407     -0.005111     -0.001214
      0.89965     -1.61474      4.82011        -0.015611      0.012315     -0.001422
     -0.07194     -1.19278      5.11862        -0.003281      0.005173     -0.001207
      0.86007     -2.04780      3.81207        -0.003884      0.002733     -0.000259
      1.24051     -2.37081      5.53726        -0.005870      0.002584      0.000089
     -1.08505      5.12957      4.81043        -0.000962      0.001713      0.000569
     -4.19320     -3.36595      7.80303        -0.001045      0.000714      0.000980
     -3.33242     -0.84832      7.90807         0.000208     -0.000109      0.000975
     -1.67836      0.10100      9.79495         0.000045      0.001922      0.000014
     -1.71565      1.33403      2.43786        -0.000558      0.000038      0.002269
     -1.66148      1.08214      7.33143        -0.000158     -0.000824     -0.001573
     -0.99351      1.85780      4.89151         0.010089     -0.005927      0.000020
     -0.79178      3.52206      6.94205         0.000036     -0.000924     -0.002052
     -0.74231     -1.38260      7.78209         0.000515      0.000095      0.001772
     -0.51249     -1.06445     11.93280         0.000364     -0.000447     -0.001294
     -4.56702      1.44996      9.88135         0.001224     -0.007240      0.000258
      0.77737     -3.49630      7.71862        -0.001071     -0.001145      0.000819
      0.88122      5.52411      6.60159         0.000766     -0.000405     -0.001312
      0.81195      1.12637      3.05451         0.003009      0.002838     -0.010584
      0.87532     -1.86758      9.84268         0.002813     -0.000011     -0.000314
      0.92311      1.47358      6.69189         0.002199      0.000733      0.009613
      1.56134     -4.91606      9.81116         0.002090     -0.000706      0.000648
      1.92005     -1.10869      7.56034         0.000750     -0.002742     -0.002470
      1.90234     -0.51510      4.84644        -0.008911      0.005582     -0.000428
     -2.11207      1.01394     12.22960         0.000618     -0.000499      0.000487
     -5.83014     -1.32019      7.22119        -0.000081      0.000305      0.000437
     -1.67478      5.99122      7.17192         0.001471     -0.002455      0.002991
      3.41891      1.21251      3.52750         0.001555     -0.001880      0.002419
      3.74537      0.88427      6.56372         0.001150     -0.001664     -0.001260
      4.57437      3.38086      6.99516        -0.000188     -0.000407     -0.000832
     -4.59882     -1.82619      8.15492        -0.000673      0.001239      0.001544
     -1.84738     -0.26715      8.21186         0.000318      0.000668      0.000740
     -1.84387     -0.32942     11.35829         0.000727      0.000235     -0.000822
     -0.64326      5.02658      6.36299         0.001053     -0.000731      0.000036
     -0.58566      1.96476      6.47435         0.004969     -0.002170      0.002853
     -0.54139      1.97767      3.33905         0.004648     -0.000759     -0.002777
      0.73574     -1.94198      8.23356         0.001198     -0.001314     -0.000225
      0.76970     -1.94599     11.44844         0.001165     -0.000520     -0.000828
      0.93109     -4.99282      8.32144         0.001745     -0.001505      0.001736
      2.13290      0.27860      3.35486         0.000060      0.001981     -0.002475
      4.97902      1.87936      6.45433         0.001087     -0.001119      0.000375
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29661633 eV

  ML energy  without entropy=     -320.29661633  ML energy(sigma->0) =     -320.29661633

      MLFF:  cpu time      0.0099: real time      0.0164
     LOOP+:  cpu time      0.0099: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.74841288 E(eV): -.32029662E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1591  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60524   -14.46399   -11.77637     0.00908    -0.31360     0.11062
  in kB     -27.09250   -28.80257   -23.45062     0.01809    -0.62449     0.22028
  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.   -27.092     -28.802     -23.451       0.018      -0.625       0.220
  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)
 -----------------------------------------------------------------------------------
      2.15988      0.27517      6.57946         0.000824     -0.000259      0.001704
     -4.31027      2.22133      9.07162        -0.004406     -0.005063     -0.001175
      0.89915     -1.61435      4.82006        -0.015536      0.012254     -0.001417
     -0.07236     -1.19211      5.11846        -0.003265      0.005141     -0.001194
      0.85957     -2.04745      3.81204        -0.003868      0.002724     -0.000260
      1.23975     -2.37047      5.53727        -0.005835      0.002570      0.000083
     -1.08507      5.12961      4.81044        -0.000959      0.001713      0.000568
     -4.19323     -3.36593      7.80305        -0.001046      0.000716      0.000976
     -3.33242     -0.84832      7.90809         0.000207     -0.000108      0.000967
     -1.67836      0.10105      9.79495         0.000040      0.001918      0.000010
     -1.71567      1.33403      2.43791        -0.000563      0.000041      0.002272
     -1.66149      1.08212      7.33139        -0.000160     -0.000822     -0.001575
     -0.99327      1.85766      4.89151         0.010087     -0.005914      0.000021
     -0.79178      3.52204      6.94200         0.000034     -0.000921     -0.002047
     -0.74229     -1.38259      7.78213         0.000516      0.000098      0.001763
     -0.51248     -1.06446     11.93277         0.000362     -0.000444     -0.001296
     -4.56698      1.44979      9.88136         0.001198     -0.007214      0.000262
      0.77734     -3.49633      7.71864        -0.001075     -0.001146      0.000821
      0.88124      5.52410      6.60156         0.000763     -0.000404     -0.001308
      0.81202      1.12644      3.05426         0.003002      0.002838     -0.010575
      0.87538     -1.86758      9.84267         0.002809     -0.000005     -0.000318
      0.92316      1.47360      6.69212         0.002196      0.000733      0.009610
      1.56138     -4.91607      9.81117         0.002086     -0.000710      0.000648
      1.92007     -1.10876      7.56028         0.000750     -0.002746     -0.002475
      1.90213     -0.51497      4.84643        -0.008903      0.005578     -0.000428
     -2.11206      1.01393     12.22961         0.000614     -0.000499      0.000485
     -5.83014     -1.32018      7.22120        -0.000085      0.000306      0.000437
     -1.67474      5.99116      7.17199         0.001467     -0.002452      0.002987
      3.41895      1.21246      3.52755         0.001550     -0.001880      0.002418
      3.74540      0.88423      6.56369         0.001144     -0.001660     -0.001257
      4.57437      3.38085      6.99514        -0.000192     -0.000405     -0.000837
     -4.59882     -1.82617      8.15495        -0.000673      0.001244      0.001537
     -1.84737     -0.26714      8.21188         0.000316      0.000668      0.000730
     -1.84386     -0.32942     11.35828         0.000721      0.000236     -0.000826
     -0.64325      5.02657      6.36299         0.001048     -0.000729      0.000037
     -0.58559      1.96473      6.47439         0.004966     -0.002164      0.002853
     -0.54133      1.97766      3.33902         0.004642     -0.000753     -0.002775
      0.73576     -1.94200      8.23356         0.001195     -0.001315     -0.000231
      0.76972     -1.94599     11.44843         0.001161     -0.000515     -0.000835
      0.93111     -4.99284      8.32147         0.001737     -0.001509      0.001738
      2.13290      0.27863      3.35483         0.000050      0.001978     -0.002473
      4.97904      1.87935      6.45434         0.001080     -0.001118      0.000375
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29665985 eV

  ML energy  without entropy=     -320.29665985  ML energy(sigma->0) =     -320.29665985

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.75000261 E(eV): -.32029666E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1592  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60499   -14.46331   -11.77602     0.00771    -0.31346     0.11023
  in kB     -27.09200   -28.80120   -23.44993     0.01536    -0.62419     0.21950
  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.   -27.092     -28.801     -23.450       0.015      -0.624       0.220
  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)
 -----------------------------------------------------------------------------------
      2.15989      0.27517      6.57949         0.000817     -0.000260      0.001702
     -4.31040      2.22117      9.07158        -0.004404     -0.005015     -0.001136
      0.89865     -1.61395      4.82002        -0.015463      0.012193     -0.001411
     -0.07278     -1.19144      5.11830        -0.003249      0.005108     -0.001182
      0.85908     -2.04710      3.81201        -0.003853      0.002715     -0.000260
      1.23899     -2.37014      5.53729        -0.005800      0.002556      0.000078
     -1.08510      5.12965      4.81046        -0.000956      0.001713      0.000568
     -4.19325     -3.36592      7.80307        -0.001047      0.000717      0.000972
     -3.33241     -0.84833      7.90812         0.000206     -0.000107      0.000960
     -1.67836      0.10109      9.79495         0.000036      0.001913      0.000006
     -1.71568      1.33403      2.43796        -0.000568      0.000044      0.002276
     -1.66149      1.08210      7.33136        -0.000162     -0.000819     -0.001576
     -0.99304      1.85752      4.89151         0.010084     -0.005901      0.000023
     -0.79178      3.52202      6.94195         0.000032     -0.000919     -0.002043
     -0.74228     -1.38259      7.78217         0.000517      0.000100      0.001754
     -0.51247     -1.06447     11.93274         0.000360     -0.000440     -0.001299
     -4.56695      1.44962      9.88136         0.001172     -0.007188      0.000266
      0.77732     -3.49635      7.71866        -0.001079     -0.001148      0.000822
      0.88126      5.52409      6.60153         0.000760     -0.000403     -0.001303
      0.81209      1.12650      3.05401         0.002995      0.002837     -0.010566
      0.87545     -1.86758      9.84266         0.002806      0.000001     -0.000322
      0.92322      1.47362      6.69234         0.002192      0.000732      0.009607
      1.56143     -4.91609      9.81119         0.002084     -0.000714      0.000649
      1.92009     -1.10882      7.56023         0.000751     -0.002749     -0.002480
      1.90192     -0.51484      4.84642        -0.008894      0.005574     -0.000428
     -2.11204      1.01391     12.22962         0.000611     -0.000498      0.000484
     -5.83014     -1.32017      7.22121        -0.000088      0.000308      0.000436
     -1.67471      5.99111      7.17206         0.001462     -0.002448      0.002982
      3.41899      1.21242      3.52761         0.001545     -0.001881      0.002417
      3.74543      0.88419      6.56366         0.001138     -0.001656     -0.001255
      4.57437      3.38084      6.99512        -0.000195     -0.000403     -0.000842
     -4.59883     -1.82616      8.15497        -0.000672      0.001248      0.001529
     -1.84737     -0.26714      8.21189         0.000314      0.000667      0.000720
     -1.84385     -0.32942     11.35827         0.000715      0.000237     -0.000830
     -0.64323      5.02656      6.36299         0.001044     -0.000726      0.000037
     -0.58553      1.96470      6.47442         0.004963     -0.002158      0.002852
     -0.54126      1.97765      3.33898         0.004636     -0.000747     -0.002772
      0.73577     -1.94201      8.23356         0.001193     -0.001316     -0.000236
      0.76973     -1.94600     11.44842         0.001156     -0.000509     -0.000842
      0.93114     -4.99286      8.32149         0.001728     -0.001514      0.001739
      2.13291      0.27866      3.35479         0.000040      0.001974     -0.002471
      4.97905      1.87933      6.45434         0.001073     -0.001117      0.000376
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29670324 eV

  ML energy  without entropy=     -320.29670324  ML energy(sigma->0) =     -320.29670324

      MLFF:  cpu time      0.0106: real time      0.0124
     LOOP+:  cpu time      0.0106: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.75159191 E(eV): -.32029670E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1593  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60474   -14.46262   -11.77568     0.00634    -0.31331     0.10983
  in kB     -27.09150   -28.79984   -23.44924     0.01263    -0.62390     0.21872
  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.   -27.091     -28.800     -23.449       0.013      -0.624       0.219
  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)
 -----------------------------------------------------------------------------------
      2.15990      0.27517      6.57951         0.000809     -0.000261      0.001699
     -4.31054      2.22100      9.07153        -0.004402     -0.004968     -0.001097
      0.89815     -1.61356      4.81997        -0.015389      0.012133     -0.001405
     -0.07320     -1.19077      5.11814        -0.003233      0.005076     -0.001169
      0.85858     -2.04676      3.81198        -0.003838      0.002706     -0.000260
      1.23823     -2.36981      5.53731        -0.005765      0.002542      0.000072
     -1.08512      5.12969      4.81047        -0.000953      0.001712      0.000567
     -4.19327     -3.36590      7.80310        -0.001048      0.000719      0.000969
     -3.33241     -0.84833      7.90814         0.000204     -0.000106      0.000952
     -1.67836      0.10114      9.79495         0.000031      0.001909      0.000002
     -1.71569      1.33403      2.43801        -0.000572      0.000048      0.002279
     -1.66149      1.08208      7.33132        -0.000164     -0.000816     -0.001577
     -0.99280      1.85738      4.89152         0.010082     -0.005888      0.000024
     -0.79178      3.52199      6.94190         0.000030     -0.000916     -0.002038
     -0.74227     -1.38259      7.78221         0.000517      0.000102      0.001746
     -0.51246     -1.06448     11.93271         0.000357     -0.000437     -0.001301
     -4.56692      1.44944      9.88137         0.001146     -0.007161      0.000269
      0.77730     -3.49638      7.71868        -0.001082     -0.001150      0.000824
      0.88128      5.52408      6.60150         0.000757     -0.000403     -0.001299
      0.81216      1.12657      3.05376         0.002988      0.002836     -0.010556
      0.87551     -1.86758      9.84266         0.002803      0.000006     -0.000326
      0.92327      1.47364      6.69257         0.002189      0.000731      0.009603
      1.56148     -4.91610      9.81120         0.002080     -0.000718      0.000649
      1.92010     -1.10888      7.56017         0.000751     -0.002753     -0.002485
      1.90171     -0.51471      4.84641        -0.008885      0.005570     -0.000428
     -2.11203      1.01390     12.22963         0.000607     -0.000498      0.000483
     -5.83014     -1.32017      7.22122        -0.000091      0.000309      0.000435
     -1.67467      5.99105      7.17213         0.001457     -0.002445      0.002977
      3.41902      1.21238      3.52767         0.001540     -0.001882      0.002416
      3.74545      0.88415      6.56363         0.001132     -0.001652     -0.001252
      4.57436      3.38083      6.99510        -0.000199     -0.000400     -0.000847
     -4.59884     -1.82614      8.15499        -0.000671      0.001252      0.001522
     -1.84736     -0.26713      8.21190         0.000311      0.000667      0.000710
     -1.84384     -0.32941     11.35826         0.000709      0.000237     -0.000834
     -0.64322      5.02655      6.36299         0.001039     -0.000724      0.000038
     -0.58546      1.96467      6.47446         0.004960     -0.002152      0.002852
     -0.54120      1.97764      3.33894         0.004631     -0.000741     -0.002770
      0.73579     -1.94203      8.23355         0.001191     -0.001317     -0.000242
      0.76975     -1.94601     11.44841         0.001152     -0.000504     -0.000849
      0.93116     -4.99288      8.32151         0.001720     -0.001519      0.001740
      2.13291      0.27868      3.35476         0.000031      0.001971     -0.002469
      4.97907      1.87932      6.45435         0.001066     -0.001115      0.000377
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29674651 eV

  ML energy  without entropy=     -320.29674651  ML energy(sigma->0) =     -320.29674651

      MLFF:  cpu time      0.0098: real time      0.0248
     LOOP+:  cpu time      0.0098: real time      0.0248

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.75318079 E(eV): -.32029675E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1594  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60449   -14.46194   -11.77534     0.00497    -0.31316     0.10944
  in kB     -27.09100   -28.79848   -23.44857     0.00990    -0.62361     0.21793
  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.   -27.091     -28.798     -23.449       0.010      -0.624       0.218
  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)
 -----------------------------------------------------------------------------------
      2.15991      0.27516      6.57954         0.000801     -0.000263      0.001697
     -4.31068      2.22083      9.07149        -0.004400     -0.004921     -0.001059
      0.89765     -1.61316      4.81993        -0.015314      0.012073     -0.001398
     -0.07362     -1.19011      5.11798        -0.003217      0.005043     -0.001157
      0.85809     -2.04641      3.81195        -0.003823      0.002697     -0.000261
      1.23747     -2.36948      5.53732        -0.005729      0.002528      0.000067
     -1.08514      5.12973      4.81048        -0.000950      0.001712      0.000565
     -4.19330     -3.36588      7.80312        -0.001049      0.000721      0.000965
     -3.33240     -0.84833      7.90817         0.000203     -0.000105      0.000944
     -1.67835      0.10118      9.79495         0.000027      0.001905     -0.000002
     -1.71570      1.33403      2.43807        -0.000577      0.000051      0.002283
     -1.66150      1.08206      7.33128        -0.000166     -0.000814     -0.001578
     -0.99256      1.85724      4.89152         0.010080     -0.005875      0.000025
     -0.79178      3.52197      6.94185         0.000028     -0.000913     -0.002033
     -0.74226     -1.38259      7.78226         0.000518      0.000105      0.001737
     -0.51246     -1.06449     11.93268         0.000355     -0.000433     -0.001303
     -4.56689      1.44927      9.88138         0.001121     -0.007134      0.000273
      0.77727     -3.49641      7.71870        -0.001086     -0.001152      0.000825
      0.88129      5.52407      6.60146         0.000754     -0.000402     -0.001294
      0.81223      1.12663      3.05351         0.002982      0.002834     -0.010546
      0.87558     -1.86759      9.84265         0.002799      0.000012     -0.000330
      0.92332      1.47365      6.69279         0.002186      0.000731      0.009599
      1.56153     -4.91612      9.81122         0.002076     -0.000722      0.000649
      1.92012     -1.10895      7.56011         0.000752     -0.002757     -0.002489
      1.90150     -0.51458      4.84640        -0.008875      0.005565     -0.000429
     -2.11201      1.01389     12.22965         0.000604     -0.000497      0.000481
     -5.83014     -1.32016      7.22123        -0.000094      0.000310      0.000434
     -1.67464      5.99099      7.17220         0.001452     -0.002441      0.002973
      3.41906      1.21233      3.52772         0.001534     -0.001883      0.002415
      3.74548      0.88411      6.56360         0.001126     -0.001648     -0.001249
      4.57436      3.38082      6.99508        -0.000202     -0.000397     -0.000852
     -4.59885     -1.82613      8.15501        -0.000671      0.001256      0.001515
     -1.84736     -0.26712      8.21191         0.000309      0.000666      0.000699
     -1.84383     -0.32941     11.35825         0.000704      0.000238     -0.000837
     -0.64320      5.02654      6.36299         0.001035     -0.000721      0.000039
     -0.58539      1.96464      6.47450         0.004957     -0.002146      0.002851
     -0.54114      1.97763      3.33891         0.004625     -0.000735     -0.002767
      0.73580     -1.94205      8.23355         0.001189     -0.001319     -0.000248
      0.76976     -1.94601     11.44840         0.001147     -0.000499     -0.000856
      0.93119     -4.99290      8.32153         0.001711     -0.001524      0.001741
      2.13291      0.27871      3.35473         0.000021      0.001968     -0.002468
      4.97908      1.87930      6.45435         0.001058     -0.001114      0.000378
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29678965 eV

  ML energy  without entropy=     -320.29678965  ML energy(sigma->0) =     -320.29678965

      MLFF:  cpu time      0.0112: real time      0.0117
     LOOP+:  cpu time      0.0112: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.75476925 E(eV): -.32029679E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1595  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60424   -14.46126   -11.77501     0.00360    -0.31302     0.10905
  in kB     -27.09051   -28.79712   -23.44791     0.00716    -0.62332     0.21715
  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.   -27.090     -28.797     -23.448       0.007      -0.623       0.217
  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)
 -----------------------------------------------------------------------------------
      2.15993      0.27516      6.57956         0.000794     -0.000264      0.001695
     -4.31082      2.22066      9.07144        -0.004397     -0.004874     -0.001021
      0.89715     -1.61277      4.81988        -0.015238      0.012013     -0.001392
     -0.07404     -1.18944      5.11782        -0.003201      0.005011     -0.001144
      0.85759     -2.04606      3.81192        -0.003807      0.002688     -0.000262
      1.23672     -2.36915      5.53734        -0.005694      0.002514      0.000061
     -1.08517      5.12977      4.81050        -0.000947      0.001711      0.000564
     -4.19332     -3.36587      7.80314        -0.001050      0.000722      0.000961
     -3.33240     -0.84834      7.90819         0.000202     -0.000103      0.000937
     -1.67835      0.10123      9.79495         0.000022      0.001900     -0.000006
     -1.71572      1.33404      2.43812        -0.000582      0.000054      0.002286
     -1.66150      1.08204      7.33125        -0.000168     -0.000812     -0.001580
     -0.99233      1.85710      4.89152         0.010077     -0.005862      0.000026
     -0.79178      3.52195      6.94180         0.000027     -0.000911     -0.002028
     -0.74225     -1.38259      7.78230         0.000518      0.000107      0.001728
     -0.51245     -1.06450     11.93265         0.000353     -0.000430     -0.001305
     -4.56685      1.44910      9.88138         0.001095     -0.007107      0.000277
      0.77725     -3.49643      7.71872        -0.001089     -0.001154      0.000827
      0.88131      5.52406      6.60143         0.000751     -0.000401     -0.001290
      0.81230      1.12670      3.05326         0.002976      0.002833     -0.010536
      0.87565     -1.86759      9.84264         0.002796      0.000018     -0.000334
      0.92337      1.47367      6.69302         0.002182      0.000730      0.009595
      1.56158     -4.91614      9.81123         0.002072     -0.000726      0.000649
      1.92014     -1.10901      7.56006         0.000752     -0.002760     -0.002494
      1.90129     -0.51444      4.84639        -0.008866      0.005560     -0.000429
     -2.11200      1.01388     12.22966         0.000600     -0.000497      0.000479
     -5.83014     -1.32015      7.22124        -0.000098      0.000311      0.000434
     -1.67460      5.99093      7.17227         0.001447     -0.002437      0.002969
      3.41910      1.21229      3.52778         0.001529     -0.001884      0.002414
      3.74551      0.88407      6.56357         0.001120     -0.001644     -0.001247
      4.57435      3.38081      6.99506        -0.000206     -0.000395     -0.000857
     -4.59886     -1.82611      8.15503        -0.000671      0.001259      0.001508
     -1.84736     -0.26711      8.21192         0.000307      0.000665      0.000689
     -1.84382     -0.32941     11.35824         0.000698      0.000239     -0.000841
     -0.64319      5.02653      6.36299         0.001030     -0.000719      0.000039
     -0.58533      1.96461      6.47454         0.004954     -0.002141      0.002851
     -0.54108      1.97762      3.33887         0.004619     -0.000729     -0.002764
      0.73582     -1.94207      8.23355         0.001187     -0.001320     -0.000253
      0.76978     -1.94602     11.44839         0.001142     -0.000493     -0.000863
      0.93121     -4.99292      8.32156         0.001703     -0.001528      0.001742
      2.13291      0.27874      3.35469         0.000011      0.001965     -0.002466
      4.97910      1.87929      6.45436         0.001051     -0.001112      0.000379
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29683265 eV

  ML energy  without entropy=     -320.29683265  ML energy(sigma->0) =     -320.29683265

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.75635729 E(eV): -.32029683E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1596  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60400   -14.46058   -11.77469     0.00222    -0.31287     0.10866
  in kB     -27.09003   -28.79576   -23.44727     0.00442    -0.62304     0.21637
  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.   -27.090     -28.796     -23.447       0.004      -0.623       0.216
  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)
 -----------------------------------------------------------------------------------
      2.15994      0.27516      6.57958         0.000786     -0.000265      0.001693
     -4.31095      2.22050      9.07140        -0.004395     -0.004827     -0.000984
      0.89666     -1.61238      4.81984        -0.015163      0.011953     -0.001386
     -0.07446     -1.18877      5.11766        -0.003186      0.004979     -0.001131
      0.85709     -2.04571      3.81188        -0.003792      0.002679     -0.000263
      1.23596     -2.36881      5.53735        -0.005659      0.002501      0.000056
     -1.08519      5.12981      4.81051        -0.000945      0.001710      0.000562
     -4.19335     -3.36585      7.80317        -0.001050      0.000724      0.000957
     -3.33239     -0.84834      7.90821         0.000201     -0.000101      0.000929
     -1.67835      0.10128      9.79495         0.000017      0.001896     -0.000010
     -1.71573      1.33404      2.43817        -0.000586      0.000057      0.002289
     -1.66150      1.08202      7.33121        -0.000170     -0.000809     -0.001581
     -0.99209      1.85696      4.89152         0.010075     -0.005849      0.000027
     -0.79178      3.52193      6.94176         0.000025     -0.000908     -0.002024
     -0.74223     -1.38258      7.78234         0.000518      0.000110      0.001720
     -0.51244     -1.06451     11.93262         0.000351     -0.000427     -0.001307
     -4.56682      1.44893      9.88139         0.001069     -0.007080      0.000282
      0.77722     -3.49646      7.71874        -0.001093     -0.001156      0.000828
      0.88133      5.52405      6.60140         0.000748     -0.000401     -0.001286
      0.81237      1.12677      3.05301         0.002970      0.002830     -0.010525
      0.87571     -1.86759      9.84263         0.002793      0.000024     -0.000338
      0.92342      1.47369      6.69325         0.002179      0.000729      0.009591
      1.56163     -4.91615      9.81125         0.002068     -0.000730      0.000649
      1.92016     -1.10908      7.56000         0.000752     -0.002763     -0.002498
      1.90108     -0.51431      4.84638        -0.008856      0.005556     -0.000429
     -2.11198      1.01387     12.22967         0.000597     -0.000497      0.000478
     -5.83014     -1.32014      7.22125        -0.000101      0.000312      0.000433
     -1.67457      5.99087      7.17234         0.001442     -0.002433      0.002964
      3.41913      1.21224      3.52784         0.001523     -0.001884      0.002413
      3.74554      0.88403      6.56354         0.001114     -0.001641     -0.001244
      4.57435      3.38080      6.99504        -0.000209     -0.000392     -0.000862
     -4.59887     -1.82609      8.15505        -0.000672      0.001263      0.001501
     -1.84735     -0.26710      8.21193         0.000304      0.000665      0.000679
     -1.84381     -0.32940     11.35823         0.000692      0.000240     -0.000845
     -0.64317      5.02652      6.36299         0.001026     -0.000717      0.000039
     -0.58526      1.96458      6.47458         0.004950     -0.002135      0.002850
     -0.54101      1.97761      3.33883         0.004612     -0.000723     -0.002761
      0.73584     -1.94208      8.23355         0.001185     -0.001321     -0.000259
      0.76980     -1.94603     11.44838         0.001138     -0.000488     -0.000869
      0.93123     -4.99294      8.32158         0.001694     -0.001532      0.001743
      2.13291      0.27876      3.35466         0.000001      0.001962     -0.002464
      4.97911      1.87927      6.45436         0.001044     -0.001111      0.000381
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29687553 eV

  ML energy  without entropy=     -320.29687553  ML energy(sigma->0) =     -320.29687553

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.75794490 E(eV): -.32029688E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1597  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60376   -14.45990   -11.77437     0.00084    -0.31273     0.10827
  in kB     -27.08956   -28.79441   -23.44664     0.00167    -0.62275     0.21560
  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.   -27.089     -28.794     -23.447       0.002      -0.623       0.216
  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)
 -----------------------------------------------------------------------------------
      2.15995      0.27515      6.57961         0.000779     -0.000265      0.001690
     -4.31109      2.22033      9.07136        -0.004392     -0.004780     -0.000947
      0.89616     -1.61198      4.81979        -0.015087      0.011892     -0.001379
     -0.07488     -1.18811      5.11751        -0.003170      0.004947     -0.001118
      0.85660     -2.04536      3.81185        -0.003777      0.002670     -0.000264
      1.23521     -2.36848      5.53736        -0.005624      0.002487      0.000050
     -1.08521      5.12985      4.81052        -0.000942      0.001710      0.000560
     -4.19337     -3.36583      7.80319        -0.001051      0.000725      0.000953
     -3.33239     -0.84834      7.90824         0.000201     -0.000099      0.000922
     -1.67835      0.10132      9.79495         0.000012      0.001892     -0.000014
     -1.71574      1.33404      2.43823        -0.000591      0.000060      0.002292
     -1.66151      1.08200      7.33117        -0.000172     -0.000807     -0.001582
     -0.99185      1.85681      4.89152         0.010072     -0.005836      0.000029
     -0.79177      3.52190      6.94171         0.000023     -0.000906     -0.002019
     -0.74222     -1.38258      7.78238         0.000519      0.000112      0.001711
     -0.51243     -1.06452     11.93259         0.000350     -0.000423     -0.001309
     -4.56679      1.44875      9.88139         0.001043     -0.007052      0.000287
      0.77720     -3.49649      7.71876        -0.001096     -0.001158      0.000830
      0.88135      5.52404      6.60137         0.000745     -0.000400     -0.001282
      0.81244      1.12684      3.05276         0.002965      0.002828     -0.010515
      0.87578     -1.86759      9.84263         0.002790      0.000030     -0.000341
      0.92348      1.47371      6.69348         0.002176      0.000728      0.009587
      1.56168     -4.91617      9.81126         0.002064     -0.000734      0.000649
      1.92017     -1.10914      7.55994         0.000752     -0.002767     -0.002502
      1.90087     -0.51418      4.84637        -0.008845      0.005551     -0.000429
     -2.11197      1.01385     12.22968         0.000593     -0.000496      0.000476
     -5.83015     -1.32014      7.22126        -0.000104      0.000313      0.000432
     -1.67453      5.99081      7.17241         0.001437     -0.002429      0.002960
      3.41917      1.21220      3.52789         0.001517     -0.001885      0.002412
      3.74557      0.88399      6.56351         0.001108     -0.001637     -0.001241
      4.57434      3.38079      6.99502        -0.000213     -0.000389     -0.000867
     -4.59888     -1.82608      8.15507        -0.000673      0.001266      0.001495
     -1.84735     -0.26709      8.21194         0.000302      0.000664      0.000669
     -1.84380     -0.32940     11.35821         0.000686      0.000241     -0.000848
     -0.64316      5.02651      6.36299         0.001021     -0.000715      0.000040
     -0.58519      1.96455      6.47462         0.004947     -0.002129      0.002849
     -0.54095      1.97760      3.33879         0.004606     -0.000717     -0.002758
      0.73585     -1.94210      8.23354         0.001183     -0.001322     -0.000266
      0.76981     -1.94604     11.44837         0.001133     -0.000483     -0.000876
      0.93126     -4.99296      8.32160         0.001686     -0.001535      0.001744
      2.13291      0.27879      3.35463        -0.000009      0.001959     -0.002462
      4.97913      1.87926      6.45437         0.001037     -0.001109      0.000382
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29691829 eV

  ML energy  without entropy=     -320.29691829  ML energy(sigma->0) =     -320.29691829

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.75953210 E(eV): -.32029692E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1598  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60352   -14.45920   -11.77405    -0.00054    -0.31260     0.10788
  in kB     -27.08909   -28.79303   -23.44601    -0.00107    -0.62249     0.21482
  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.   -27.089     -28.793     -23.446      -0.001      -0.623       0.215
  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)
 -----------------------------------------------------------------------------------
      2.15996      0.27515      6.57963         0.000772     -0.000266      0.001688
     -4.31123      2.22017      9.07132        -0.004389     -0.004734     -0.000911
      0.89566     -1.61159      4.81975        -0.015012      0.011832     -0.001373
     -0.07530     -1.18745      5.11735        -0.003154      0.004918     -0.001107
      0.85610     -2.04501      3.81182        -0.003762      0.002661     -0.000264
      1.23446     -2.36815      5.53737        -0.005589      0.002473      0.000044
     -1.08524      5.12989      4.81054        -0.000938      0.001709      0.000558
     -4.19340     -3.36582      7.80321        -0.001051      0.000726      0.000949
     -3.33238     -0.84834      7.90826         0.000200     -0.000098      0.000914
     -1.67835      0.10137      9.79495         0.000007      0.001887     -0.000017
     -1.71575      1.33404      2.43828        -0.000595      0.000064      0.002295
     -1.66151      1.08198      7.33113        -0.000174     -0.000805     -0.001583
     -0.99161      1.85667      4.89152         0.010070     -0.005823      0.000030
     -0.79177      3.52188      6.94166         0.000021     -0.000904     -0.002014
     -0.74221     -1.38258      7.78243         0.000519      0.000114      0.001703
     -0.51242     -1.06454     11.93255         0.000348     -0.000420     -0.001311
     -4.56676      1.44858      9.88140         0.001018     -0.007024      0.000292
      0.77717     -3.49651      7.71877        -0.001100     -0.001160      0.000831
      0.88137      5.52403      6.60134         0.000742     -0.000399     -0.001277
      0.81251      1.12690      3.05251         0.002960      0.002825     -0.010504
      0.87585     -1.86759      9.84262         0.002786      0.000036     -0.000345
      0.92353      1.47372      6.69371         0.002172      0.000727      0.009582
      1.56173     -4.91619      9.81128         0.002060     -0.000738      0.000649
      1.92019     -1.10921      7.55988         0.000752     -0.002770     -0.002506
      1.90065     -0.51405      4.84636        -0.008835      0.005544     -0.000427
     -2.11195      1.01384     12.22969         0.000590     -0.000496      0.000474
     -5.83015     -1.32013      7.22127        -0.000108      0.000314      0.000431
     -1.67449      5.99076      7.17248         0.001432     -0.002426      0.002955
      3.41921      1.21215      3.52795         0.001511     -0.001886      0.002410
      3.74559      0.88395      6.56348         0.001102     -0.001633     -0.001238
      4.57434      3.38078      6.99501        -0.000216     -0.000385     -0.000873
     -4.59889     -1.82606      8.15509        -0.000674      0.001268      0.001488
     -1.84734     -0.26708      8.21195         0.000300      0.000663      0.000658
     -1.84379     -0.32940     11.35820         0.000680      0.000242     -0.000852
     -0.64315      5.02650      6.36299         0.001017     -0.000713      0.000040
     -0.58512      1.96452      6.47465         0.004943     -0.002124      0.002848
     -0.54089      1.97759      3.33876         0.004599     -0.000710     -0.002754
      0.73587     -1.94212      8.23354         0.001181     -0.001323     -0.000272
      0.76983     -1.94604     11.44836         0.001128     -0.000477     -0.000882
      0.93128     -4.99298      8.32163         0.001677     -0.001539      0.001745
      2.13291      0.27882      3.35459        -0.000019      0.001956     -0.002460
      4.97914      1.87924      6.45437         0.001030     -0.001107      0.000384
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29696091 eV

  ML energy  without entropy=     -320.29696091  ML energy(sigma->0) =     -320.29696091

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.76111888 E(eV): -.32029696E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1599  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60329   -14.45853   -11.77375    -0.00192    -0.31246     0.10749
  in kB     -27.08863   -28.79168   -23.44541    -0.00383    -0.62220     0.21404
  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.   -27.088     -28.792     -23.445      -0.004      -0.622       0.214
  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)
 -----------------------------------------------------------------------------------
      2.15997      0.27514      6.57966         0.000764     -0.000267      0.001686
     -4.31137      2.22000      9.07128        -0.004386     -0.004688     -0.000874
      0.89516     -1.61120      4.81970        -0.014936      0.011771     -0.001367
     -0.07572     -1.18679      5.11720        -0.003138      0.004886     -0.001094
      0.85560     -2.04466      3.81178        -0.003747      0.002652     -0.000264
      1.23371     -2.36782      5.53739        -0.005554      0.002459      0.000039
     -1.08526      5.12993      4.81055        -0.000935      0.001708      0.000555
     -4.19342     -3.36580      7.80324        -0.001052      0.000727      0.000946
     -3.33238     -0.84835      7.90828         0.000199     -0.000096      0.000906
     -1.67835      0.10141      9.79495         0.000002      0.001883     -0.000021
     -1.71577      1.33404      2.43834        -0.000599      0.000067      0.002298
     -1.66152      1.08197      7.33110        -0.000176     -0.000802     -0.001585
     -0.99136      1.85653      4.89152         0.010067     -0.005811      0.000031
     -0.79177      3.52186      6.94161         0.000019     -0.000901     -0.002009
     -0.74220     -1.38258      7.78247         0.000519      0.000117      0.001695
     -0.51241     -1.06455     11.93252         0.000346     -0.000416     -0.001314
     -4.56673      1.44841      9.88141         0.000992     -0.006995      0.000296
      0.77714     -3.49654      7.71879        -0.001103     -0.001162      0.000833
      0.88139      5.52402      6.60131         0.000739     -0.000399     -0.001273
      0.81259      1.12697      3.05226         0.002954      0.002823     -0.010493
      0.87592     -1.86759      9.84261         0.002783      0.000042     -0.000348
      0.92358      1.47374      6.69394         0.002169      0.000726      0.009577
      1.56178     -4.91620      9.81130         0.002056     -0.000742      0.000649
      1.92021     -1.10927      7.55982         0.000752     -0.002773     -0.002510
      1.90044     -0.51391      4.84635        -0.008824      0.005539     -0.000427
     -2.11194      1.01383     12.22970         0.000586     -0.000496      0.000472
     -5.83015     -1.32012      7.22128        -0.000111      0.000315      0.000430
     -1.67446      5.99070      7.17256         0.001427     -0.002422      0.002950
      3.41925      1.21211      3.52801         0.001504     -0.001887      0.002409
      3.74562      0.88391      6.56345         0.001096     -0.001629     -0.001234
      4.57434      3.38077      6.99499        -0.000219     -0.000382     -0.000878
     -4.59890     -1.82604      8.15511        -0.000675      0.001271      0.001482
     -1.84734     -0.26707      8.21196         0.000298      0.000662      0.000649
     -1.84378     -0.32939     11.35819         0.000674      0.000242     -0.000856
     -0.64313      5.02649      6.36299         0.001012     -0.000710      0.000040
     -0.58506      1.96449      6.47469         0.004940     -0.002118      0.002848
     -0.54082      1.97758      3.33872         0.004593     -0.000704     -0.002751
      0.73589     -1.94214      8.23354         0.001178     -0.001324     -0.000278
      0.76984     -1.94605     11.44835         0.001123     -0.000472     -0.000889
      0.93130     -4.99300      8.32165         0.001668     -0.001542      0.001746
      2.13291      0.27884      3.35456        -0.000029      0.001952     -0.002457
      4.97916      1.87923      6.45438         0.001023     -0.001105      0.000386
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29700341 eV

  ML energy  without entropy=     -320.29700341  ML energy(sigma->0) =     -320.29700341

      MLFF:  cpu time      0.0098: real time      0.0147
     LOOP+:  cpu time      0.0098: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.76270524 E(eV): -.32029700E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1600  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60307   -14.45785   -11.77345    -0.00331    -0.31231     0.10710
  in kB     -27.08818   -28.79033   -23.44482    -0.00659    -0.62192     0.21327
  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.   -27.088     -28.790     -23.445      -0.007      -0.622       0.213
  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)
 -----------------------------------------------------------------------------------
      2.15999      0.27514      6.57968         0.000757     -0.000268      0.001683
     -4.31152      2.21984      9.07124        -0.004382     -0.004643     -0.000838
      0.89466     -1.61080      4.81965        -0.014862      0.011711     -0.001360
     -0.07614     -1.18612      5.11705        -0.003122      0.004853     -0.001082
      0.85511     -2.04431      3.81175        -0.003732      0.002643     -0.000264
      1.23296     -2.36749      5.53740        -0.005519      0.002445      0.000033
     -1.08528      5.12997      4.81056        -0.000932      0.001706      0.000553
     -4.19345     -3.36578      7.80326        -0.001052      0.000728      0.000942
     -3.33237     -0.84835      7.90831         0.000198     -0.000094      0.000899
     -1.67835      0.10146      9.79495        -0.000003      0.001879     -0.000025
     -1.71578      1.33404      2.43839        -0.000603      0.000070      0.002301
     -1.66152      1.08195      7.33106        -0.000178     -0.000800     -0.001586
     -0.99112      1.85639      4.89152         0.010064     -0.005798      0.000032
     -0.79177      3.52184      6.94156         0.000017     -0.000899     -0.002004
     -0.74219     -1.38258      7.78251         0.000519      0.000119      0.001686
     -0.51240     -1.06456     11.93249         0.000344     -0.000413     -0.001316
     -4.56670      1.44823      9.88141         0.000967     -0.006966      0.000301
      0.77712     -3.49657      7.71881        -0.001106     -0.001164      0.000834
      0.88140      5.52401      6.60128         0.000736     -0.000398     -0.001269
      0.81266      1.12704      3.05200         0.002949      0.002820     -0.010482
      0.87598     -1.86759      9.84260         0.002780      0.000047     -0.000352
      0.92363      1.47376      6.69417         0.002165      0.000725      0.009573
      1.56183     -4.91622      9.81131         0.002052     -0.000745      0.000649
      1.92023     -1.10934      7.55976         0.000752     -0.002776     -0.002514
      1.90023     -0.51378      4.84634        -0.008812      0.005534     -0.000427
     -2.11192      1.01382     12.22972         0.000582     -0.000495      0.000471
     -5.83015     -1.32011      7.22129        -0.000114      0.000317      0.000430
     -1.67442      5.99064      7.17263         0.001422     -0.002418      0.002946
      3.41928      1.21206      3.52807         0.001498     -0.001887      0.002407
      3.74565      0.88387      6.56342         0.001091     -0.001624     -0.001231
      4.57433      3.38076      6.99496        -0.000223     -0.000379     -0.000883
     -4.59890     -1.82603      8.15513        -0.000677      0.001274      0.001476
     -1.84733     -0.26706      8.21197         0.000296      0.000661      0.000639
     -1.84377     -0.32939     11.35818         0.000668      0.000243     -0.000860
     -0.64312      5.02648      6.36299         0.001007     -0.000708      0.000040
     -0.58499      1.96446      6.47473         0.004936     -0.002113      0.002847
     -0.54076      1.97757      3.33868         0.004586     -0.000699     -0.002748
      0.73590     -1.94215      8.23353         0.001176     -0.001325     -0.000285
      0.76986     -1.94606     11.44834         0.001118     -0.000467     -0.000895
      0.93133     -4.99302      8.32168         0.001660     -0.001545      0.001746
      2.13291      0.27887      3.35453        -0.000039      0.001948     -0.002455
      4.97917      1.87921      6.45438         0.001015     -0.001103      0.000387
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29704578 eV

  ML energy  without entropy=     -320.29704578  ML energy(sigma->0) =     -320.29704578

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.76429118 E(eV): -.32029705E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1601  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60284   -14.45717   -11.77317    -0.00470    -0.31217     0.10671
  in kB     -27.08773   -28.78898   -23.44424    -0.00935    -0.62164     0.21250
  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.   -27.088     -28.789     -23.444      -0.009      -0.622       0.213
  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)
 -----------------------------------------------------------------------------------
      2.16000      0.27514      6.57970         0.000750     -0.000268      0.001681
     -4.31166      2.21968      9.07120        -0.004379     -0.004597     -0.000802
      0.89416     -1.61041      4.81961        -0.014787      0.011652     -0.001353
     -0.07656     -1.18546      5.11689        -0.003106      0.004821     -0.001069
      0.85461     -2.04396      3.81172        -0.003717      0.002634     -0.000265
      1.23221     -2.36716      5.53741        -0.005484      0.002431      0.000027
     -1.08530      5.13001      4.81058        -0.000929      0.001705      0.000551
     -4.19347     -3.36577      7.80328        -0.001052      0.000729      0.000938
     -3.33237     -0.84835      7.90833         0.000197     -0.000092      0.000891
     -1.67835      0.10151      9.79495        -0.000008      0.001875     -0.000028
     -1.71580      1.33404      2.43845        -0.000607      0.000074      0.002304
     -1.66152      1.08193      7.33102        -0.000180     -0.000797     -0.001587
     -0.99088      1.85625      4.89152         0.010060     -0.005785      0.000033
     -0.79177      3.52182      6.94151         0.000016     -0.000897     -0.001999
     -0.74217     -1.38257      7.78255         0.000519      0.000120      0.001678
     -0.51239     -1.06457     11.93246         0.000343     -0.000409     -0.001318
     -4.56668      1.44806      9.88142         0.000942     -0.006936      0.000306
      0.77709     -3.49660      7.71883        -0.001109     -0.001165      0.000835
      0.88142      5.52400      6.60124         0.000733     -0.000397     -0.001265
      0.81273      1.12711      3.05175         0.002943      0.002817     -0.010471
      0.87605     -1.86759      9.84260         0.002777      0.000053     -0.000355
      0.92369      1.47378      6.69440         0.002161      0.000724      0.009568
      1.56188     -4.91624      9.81133         0.002048     -0.000749      0.000649
      1.92024     -1.10940      7.55970         0.000752     -0.002778     -0.002518
      1.90001     -0.51364      4.84633        -0.008800      0.005530     -0.000427
     -2.11191      1.01381     12.22973         0.000579     -0.000495      0.000469
     -5.83015     -1.32011      7.22130        -0.000118      0.000318      0.000429
     -1.67439      5.99058      7.17270         0.001417     -0.002414      0.002941
      3.41932      1.21202      3.52813         0.001492     -0.001887      0.002406
      3.74568      0.88383      6.56339         0.001085     -0.001620     -0.001228
      4.57433      3.38075      6.99494        -0.000226     -0.000376     -0.000888
     -4.59891     -1.82601      8.15516        -0.000679      0.001276      0.001470
     -1.84733     -0.26705      8.21198         0.000295      0.000661      0.000629
     -1.84376     -0.32939     11.35817         0.000662      0.000244     -0.000863
     -0.64310      5.02647      6.36299         0.001002     -0.000706      0.000039
     -0.58492      1.96443      6.47477         0.004933     -0.002107      0.002846
     -0.54070      1.97756      3.33864         0.004579     -0.000693     -0.002744
      0.73592     -1.94217      8.23353         0.001173     -0.001327     -0.000292
      0.76988     -1.94606     11.44832         0.001114     -0.000461     -0.000901
      0.93135     -4.99304      8.32170         0.001651     -0.001549      0.001747
      2.13292      0.27890      3.35449        -0.000048      0.001944     -0.002452
      4.97919      1.87920      6.45439         0.001008     -0.001100      0.000389
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29708802 eV

  ML energy  without entropy=     -320.29708802  ML energy(sigma->0) =     -320.29708802

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.76587671 E(eV): -.32029709E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1602  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60262   -14.45650   -11.77288    -0.00609    -0.31203     0.10633
  in kB     -27.08729   -28.78764   -23.44368    -0.01212    -0.62136     0.21173
  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.   -27.087     -28.788     -23.444      -0.012      -0.621       0.212
  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)
 -----------------------------------------------------------------------------------
      2.16001      0.27513      6.57973         0.000743     -0.000269      0.001678
     -4.31180      2.21952      9.07117        -0.004375     -0.004552     -0.000767
      0.89366     -1.61002      4.81956        -0.014712      0.011592     -0.001346
     -0.07698     -1.18481      5.11674        -0.003091      0.004789     -0.001056
      0.85411     -2.04361      3.81168        -0.003702      0.002624     -0.000265
      1.23146     -2.36683      5.53742        -0.005449      0.002417      0.000022
     -1.08533      5.13005      4.81059        -0.000926      0.001704      0.000550
     -4.19350     -3.36575      7.80331        -0.001052      0.000730      0.000934
     -3.33236     -0.84835      7.90835         0.000195     -0.000090      0.000883
     -1.67834      0.10155      9.79495        -0.000013      0.001871     -0.000032
     -1.71581      1.33404      2.43850        -0.000611      0.000077      0.002307
     -1.66153      1.08191      7.33098        -0.000182     -0.000795     -0.001589
     -0.99063      1.85610      4.89152         0.010057     -0.005772      0.000034
     -0.79177      3.52179      6.94146         0.000014     -0.000894     -0.001994
     -0.74216     -1.38257      7.78260         0.000519      0.000122      0.001670
     -0.51239     -1.06458     11.93243         0.000341     -0.000406     -0.001321
     -4.56665      1.44789      9.88143         0.000917     -0.006907      0.000311
      0.77707     -3.49663      7.71885        -0.001112     -0.001167      0.000837
      0.88144      5.52399      6.60121         0.000730     -0.000397     -0.001261
      0.81280      1.12718      3.05149         0.002937      0.002815     -0.010460
      0.87612     -1.86759      9.84259         0.002773      0.000059     -0.000359
      0.92374      1.47379      6.69463         0.002158      0.000723      0.009562
      1.56193     -4.91625      9.81134         0.002043     -0.000753      0.000650
      1.92026     -1.10947      7.55964         0.000752     -0.002781     -0.002522
      1.89980     -0.51351      4.84631        -0.008788      0.005525     -0.000428
     -2.11189      1.01379     12.22974         0.000575     -0.000494      0.000467
     -5.83016     -1.32010      7.22131        -0.000121      0.000319      0.000428
     -1.67435      5.99052      7.17277         0.001412     -0.002411      0.002936
      3.41936      1.21197      3.52819         0.001486     -0.001887      0.002404
      3.74570      0.88379      6.56336         0.001079     -0.001616     -0.001224
      4.57432      3.38074      6.99492        -0.000230     -0.000372     -0.000893
     -4.59892     -1.82599      8.15518        -0.000681      0.001279      0.001464
     -1.84733     -0.26704      8.21199         0.000293      0.000660      0.000619
     -1.84375     -0.32939     11.35816         0.000655      0.000244     -0.000867
     -0.64309      5.02646      6.36299         0.000997     -0.000704      0.000039
     -0.58485      1.96440      6.47481         0.004929     -0.002102      0.002845
     -0.54063      1.97755      3.33860         0.004573     -0.000687     -0.002741
      0.73593     -1.94219      8.23353         0.001170     -0.001328     -0.000298
      0.76989     -1.94607     11.44831         0.001109     -0.000456     -0.000908
      0.93138     -4.99306      8.32172         0.001642     -0.001552      0.001747
      2.13292      0.27893      3.35446        -0.000057      0.001940     -0.002449
      4.97920      1.87918      6.45439         0.001001     -0.001098      0.000391
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29713014 eV

  ML energy  without entropy=     -320.29713014  ML energy(sigma->0) =     -320.29713014

      MLFF:  cpu time      0.0112: real time      0.0119
     LOOP+:  cpu time      0.0112: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.76746181 E(eV): -.32029713E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1603  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60241   -14.45582   -11.77261    -0.00748    -0.31189     0.10594
  in kB     -27.08686   -28.78629   -23.44313    -0.01490    -0.62108     0.21097
  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.   -27.087     -28.786     -23.443      -0.015      -0.621       0.211
  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)
 -----------------------------------------------------------------------------------
      2.16002      0.27513      6.57975         0.000736     -0.000270      0.001676
     -4.31194      2.21936      9.07113        -0.004371     -0.004506     -0.000733
      0.89316     -1.60962      4.81952        -0.014637      0.011532     -0.001339
     -0.07739     -1.18415      5.11659        -0.003075      0.004757     -0.001043
      0.85361     -2.04326      3.81165        -0.003687      0.002615     -0.000265
      1.23072     -2.36650      5.53743        -0.005414      0.002403      0.000016
     -1.08535      5.13010      4.81061        -0.000922      0.001702      0.000548
     -4.19352     -3.36573      7.80333        -0.001052      0.000731      0.000930
     -3.33236     -0.84836      7.90838         0.000193     -0.000089      0.000876
     -1.67834      0.10160      9.79495        -0.000018      0.001867     -0.000036
     -1.71582      1.33404      2.43856        -0.000615      0.000080      0.002309
     -1.66153      1.08189      7.33094        -0.000184     -0.000792     -0.001590
     -0.99039      1.85596      4.89152         0.010053     -0.005759      0.000036
     -0.79177      3.52177      6.94141         0.000012     -0.000892     -0.001989
     -0.74215     -1.38257      7.78264         0.000520      0.000124      0.001662
     -0.51238     -1.06459     11.93240         0.000339     -0.000402     -0.001323
     -4.56662      1.44771      9.88143         0.000891     -0.006877      0.000317
      0.77704     -3.49665      7.71887        -0.001115     -0.001168      0.000838
      0.88146      5.52398      6.60118         0.000727     -0.000396     -0.001257
      0.81288      1.12725      3.05123         0.002930      0.002813     -0.010448
      0.87619     -1.86759      9.84258         0.002770      0.000065     -0.000362
      0.92379      1.47381      6.69487         0.002154      0.000722      0.009557
      1.56198     -4.91627      9.81136         0.002039     -0.000757      0.000650
      1.92028     -1.10954      7.55958         0.000752     -0.002784     -0.002526
      1.89958     -0.51337      4.84630        -0.008775      0.005520     -0.000428
     -2.11188      1.01378     12.22975         0.000571     -0.000494      0.000465
     -5.83016     -1.32009      7.22132        -0.000124      0.000320      0.000427
     -1.67432      5.99046      7.17284         0.001408     -0.002407      0.002931
      3.41940      1.21193      3.52824         0.001480     -0.001887      0.002402
      3.74573      0.88375      6.56333         0.001074     -0.001612     -0.001221
      4.57432      3.38073      6.99490        -0.000233     -0.000369     -0.000898
     -4.59893     -1.82597      8.15520        -0.000683      0.001281      0.001458
     -1.84732     -0.26704      8.21200         0.000291      0.000659      0.000610
     -1.84374     -0.32938     11.35815         0.000649      0.000245     -0.000871
     -0.64307      5.02645      6.36299         0.000992     -0.000702      0.000038
     -0.58478      1.96437      6.47485         0.004925     -0.002097      0.002844
     -0.54057      1.97754      3.33857         0.004567     -0.000682     -0.002737
      0.73595     -1.94221      8.23352         0.001168     -0.001329     -0.000305
      0.76991     -1.94608     11.44830         0.001104     -0.000450     -0.000914
      0.93140     -4.99308      8.32175         0.001633     -0.001555      0.001748
      2.13292      0.27895      3.35442        -0.000067      0.001936     -0.002446
      4.97922      1.87917      6.45440         0.000993     -0.001095      0.000392
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29717213 eV

  ML energy  without entropy=     -320.29717213  ML energy(sigma->0) =     -320.29717213

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.76904650 E(eV): -.32029717E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1604  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60219   -14.45515   -11.77233    -0.00888    -0.31175     0.10556
  in kB     -27.08643   -28.78495   -23.44259    -0.01768    -0.62080     0.21020
  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.   -27.086     -28.785     -23.443      -0.018      -0.621       0.210
  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)
 -----------------------------------------------------------------------------------
      2.16003      0.27513      6.57978         0.000730     -0.000270      0.001674
     -4.31209      2.21920      9.07110        -0.004367     -0.004461     -0.000698
      0.89267     -1.60923      4.81947        -0.014562      0.011472     -0.001332
     -0.07781     -1.18349      5.11644        -0.003060      0.004725     -0.001031
      0.85312     -2.04291      3.81162        -0.003672      0.002606     -0.000266
      1.22997     -2.36617      5.53743        -0.005379      0.002389      0.000011
     -1.08537      5.13014      4.81062        -0.000919      0.001701      0.000547
     -4.19355     -3.36571      7.80335        -0.001052      0.000732      0.000926
     -3.33235     -0.84836      7.90840         0.000192     -0.000087      0.000868
     -1.67834      0.10165      9.79495        -0.000023      0.001863     -0.000039
     -1.71584      1.33404      2.43861        -0.000619      0.000084      0.002312
     -1.66153      1.08187      7.33090        -0.000185     -0.000790     -0.001592
     -0.99014      1.85582      4.89152         0.010049     -0.005746      0.000037
     -0.79177      3.52175      6.94136         0.000010     -0.000890     -0.001984
     -0.74214     -1.38257      7.78268         0.000520      0.000126      0.001654
     -0.51237     -1.06460     11.93237         0.000337     -0.000398     -0.001326
     -4.56659      1.44754      9.88144         0.000866     -0.006846      0.000322
      0.77701     -3.49668      7.71889        -0.001118     -0.001169      0.000839
      0.88148      5.52397      6.60115         0.000723     -0.000396     -0.001253
      0.81295      1.12731      3.05097         0.002924      0.002810     -0.010437
      0.87626     -1.86759      9.84257         0.002767      0.000070     -0.000366
      0.92385      1.47383      6.69510         0.002150      0.000721      0.009552
      1.56203     -4.91629      9.81137         0.002035     -0.000761      0.000650
      1.92030     -1.10961      7.55952         0.000751     -0.002786     -0.002530
      1.89936     -0.51324      4.84629        -0.008762      0.005514     -0.000428
     -2.11186      1.01377     12.22976         0.000567     -0.000493      0.000464
     -5.83016     -1.32008      7.22133        -0.000127      0.000321      0.000426
     -1.67428      5.99040      7.17292         0.001403     -0.002403      0.002925
      3.41943      1.21188      3.52830         0.001475     -0.001887      0.002400
      3.74576      0.88371      6.56330         0.001068     -0.001607     -0.001217
      4.57431      3.38072      6.99488        -0.000237     -0.000366     -0.000903
     -4.59894     -1.82596      8.15522        -0.000685      0.001283      0.001452
     -1.84732     -0.26703      8.21201         0.000290      0.000658      0.000600
     -1.84373     -0.32938     11.35813         0.000643      0.000246     -0.000874
     -0.64306      5.02644      6.36299         0.000987     -0.000700      0.000038
     -0.58471      1.96434      6.47489         0.004921     -0.002091      0.002843
     -0.54050      1.97753      3.33853         0.004560     -0.000676     -0.002733
      0.73597     -1.94223      8.23352         0.001165     -0.001331     -0.000312
      0.76992     -1.94608     11.44829         0.001100     -0.000445     -0.000920
      0.93142     -4.99310      8.32177         0.001624     -0.001559      0.001748
      2.13292      0.27898      3.35439        -0.000076      0.001931     -0.002442
      4.97923      1.87915      6.45440         0.000986     -0.001093      0.000394
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29721399 eV

  ML energy  without entropy=     -320.29721399  ML energy(sigma->0) =     -320.29721399

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.77063077 E(eV): -.32029721E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1605  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60198   -14.45447   -11.77207    -0.01028    -0.31162     0.10517
  in kB     -27.08601   -28.78361   -23.44206    -0.02047    -0.62053     0.20944
  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.   -27.086     -28.783     -23.442      -0.021      -0.621       0.209
  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)
 -----------------------------------------------------------------------------------
      2.16004      0.27512      6.57980         0.000723     -0.000271      0.001671
     -4.31223      2.21904      9.07107        -0.004362     -0.004416     -0.000664
      0.89217     -1.60884      4.81943        -0.014487      0.011412     -0.001325
     -0.07823     -1.18284      5.11629        -0.003044      0.004694     -0.001018
      0.85262     -2.04256      3.81158        -0.003657      0.002597     -0.000266
      1.22923     -2.36585      5.53744        -0.005344      0.002375      0.000005
     -1.08540      5.13018      4.81063        -0.000916      0.001699      0.000545
     -4.19357     -3.36570      7.80338        -0.001052      0.000732      0.000923
     -3.33235     -0.84836      7.90842         0.000190     -0.000086      0.000860
     -1.67834      0.10169      9.79495        -0.000028      0.001859     -0.000043
     -1.71585      1.33405      2.43867        -0.000623      0.000087      0.002315
     -1.66154      1.08185      7.33087        -0.000187     -0.000788     -0.001593
     -0.98989      1.85567      4.89152         0.010045     -0.005733      0.000038
     -0.79177      3.52173      6.94131         0.000009     -0.000887     -0.001980
     -0.74212     -1.38256      7.78272         0.000520      0.000127      0.001645
     -0.51236     -1.06461     11.93233         0.000335     -0.000395     -0.001328
     -4.56657      1.44736      9.88145         0.000841     -0.006815      0.000328
      0.77699     -3.49671      7.71891        -0.001120     -0.001171      0.000840
      0.88150      5.52396      6.60112         0.000720     -0.000395     -0.001250
      0.81302      1.12738      3.05071         0.002917      0.002808     -0.010425
      0.87632     -1.86759      9.84256         0.002763      0.000076     -0.000369
      0.92390      1.47385      6.69534         0.002147      0.000720      0.009546
      1.56209     -4.91631      9.81139         0.002030     -0.000765      0.000650
      1.92032     -1.10967      7.55946         0.000751     -0.002788     -0.002533
      1.89914     -0.51310      4.84628        -0.008749      0.005509     -0.000427
     -2.11185      1.01376     12.22977         0.000563     -0.000493      0.000462
     -5.83016     -1.32008      7.22134        -0.000130      0.000322      0.000426
     -1.67425      5.99034      7.17299         0.001398     -0.002400      0.002920
      3.41947      1.21184      3.52836         0.001469     -0.001887      0.002398
      3.74579      0.88367      6.56327         0.001062     -0.001603     -0.001213
      4.57431      3.38071      6.99486        -0.000240     -0.000363     -0.000908
     -4.59895     -1.82594      8.15524        -0.000687      0.001286      0.001446
     -1.84731     -0.26702      8.21202         0.000288      0.000658      0.000591
     -1.84372     -0.32937     11.35812         0.000637      0.000246     -0.000878
     -0.64304      5.02643      6.36299         0.000981     -0.000698      0.000037
     -0.58464      1.96431      6.47493         0.004917     -0.002086      0.002842
     -0.54044      1.97752      3.33849         0.004554     -0.000671     -0.002730
      0.73598     -1.94225      8.23352         0.001162     -0.001332     -0.000318
      0.76994     -1.94609     11.44828         0.001095     -0.000439     -0.000926
      0.93145     -4.99313      8.32180         0.001615     -0.001562      0.001749
      2.13292      0.27901      3.35435        -0.000085      0.001927     -0.002439
      4.97925      1.87914      6.45441         0.000979     -0.001090      0.000396
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29725572 eV

  ML energy  without entropy=     -320.29725572  ML energy(sigma->0) =     -320.29725572

      MLFF:  cpu time      0.0099: real time      0.0222
     LOOP+:  cpu time      0.0099: real time      0.0223

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.77221462 E(eV): -.32029726E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1606  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60177   -14.45380   -11.77181    -0.01168    -0.31148     0.10479
  in kB     -27.08560   -28.78227   -23.44155    -0.02326    -0.62026     0.20867
  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.   -27.085     -28.782     -23.441      -0.023      -0.620       0.209
  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)
 -----------------------------------------------------------------------------------
      2.16006      0.27512      6.57983         0.000716     -0.000271      0.001669
     -4.31237      2.21888      9.07103        -0.004358     -0.004372     -0.000630
      0.89167     -1.60845      4.81938        -0.014411      0.011352     -0.001318
     -0.07865     -1.18218      5.11615        -0.003029      0.004663     -0.001005
      0.85212     -2.04220      3.81155        -0.003642      0.002588     -0.000266
      1.22848     -2.36552      5.53745        -0.005309      0.002361     -0.000000
     -1.08542      5.13022      4.81065        -0.000913      0.001697      0.000544
     -4.19360     -3.36568      7.80340        -0.001052      0.000733      0.000919
     -3.33234     -0.84836      7.90844         0.000188     -0.000085      0.000853
     -1.67834      0.10174      9.79495        -0.000033      0.001855     -0.000047
     -1.71587      1.33405      2.43872        -0.000627      0.000091      0.002317
     -1.66154      1.08183      7.33083        -0.000189     -0.000785     -0.001594
     -0.98964      1.85553      4.89152         0.010041     -0.005720      0.000040
     -0.79177      3.52170      6.94126         0.000007     -0.000885     -0.001975
     -0.74211     -1.38256      7.78277         0.000520      0.000129      0.001637
     -0.51235     -1.06462     11.93230         0.000333     -0.000391     -0.001330
     -4.56654      1.44719      9.88145         0.000817     -0.006784      0.000334
      0.77696     -3.49674      7.71893        -0.001123     -0.001172      0.000841
      0.88152      5.52395      6.60109         0.000717     -0.000395     -0.001246
      0.81310      1.12745      3.05046         0.002910      0.002805     -0.010414
      0.87639     -1.86759      9.84256         0.002760      0.000082     -0.000373
      0.92396      1.47386      6.69557         0.002143      0.000719      0.009540
      1.56214     -4.91633      9.81141         0.002025     -0.000768      0.000650
      1.92034     -1.10974      7.55940         0.000751     -0.002790     -0.002537
      1.89893     -0.51296      4.84627        -0.008736      0.005503     -0.000427
     -2.11183      1.01375     12.22979         0.000559     -0.000492      0.000460
     -5.83017     -1.32007      7.22135        -0.000133      0.000323      0.000425
     -1.67421      5.99028      7.17306         0.001393     -0.002396      0.002915
      3.41951      1.21179      3.52842         0.001463     -0.001886      0.002396
      3.74581      0.88363      6.56324         0.001057     -0.001599     -0.001209
      4.57430      3.38071      6.99484        -0.000243     -0.000360     -0.000913
     -4.59896     -1.82592      8.15526        -0.000688      0.001288      0.001440
     -1.84731     -0.26701      8.21203         0.000286      0.000657      0.000581
     -1.84371     -0.32937     11.35811         0.000631      0.000247     -0.000881
     -0.64303      5.02642      6.36299         0.000976     -0.000697      0.000037
     -0.58457      1.96428      6.47497         0.004913     -0.002081      0.002841
     -0.54037      1.97751      3.33845         0.004548     -0.000666     -0.002726
      0.73600     -1.94226      8.23351         0.001159     -0.001333     -0.000325
      0.76996     -1.94610     11.44826         0.001091     -0.000434     -0.000932
      0.93147     -4.99315      8.32182         0.001606     -0.001565      0.001749
      2.13292      0.27904      3.35432        -0.000093      0.001922     -0.002436
      4.97926      1.87912      6.45441         0.000972     -0.001087      0.000397
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29729732 eV

  ML energy  without entropy=     -320.29729732  ML energy(sigma->0) =     -320.29729732

      MLFF:  cpu time      0.0111: real time      0.0120
     LOOP+:  cpu time      0.0111: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.77379806 E(eV): -.32029730E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1607  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60157   -14.45313   -11.77156    -0.01308    -0.31134     0.10441
  in kB     -27.08520   -28.78093   -23.44104    -0.02605    -0.61999     0.20791
  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.   -27.085     -28.781     -23.441      -0.026      -0.620       0.208
  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)
 -----------------------------------------------------------------------------------
      2.16007      0.27511      6.57985         0.000710     -0.000271      0.001666
     -4.31252      2.21872      9.07100        -0.004353     -0.004328     -0.000597
      0.89117     -1.60805      4.81934        -0.014336      0.011292     -0.001311
     -0.07907     -1.18153      5.11600        -0.003013      0.004631     -0.000992
      0.85162     -2.04185      3.81151        -0.003627      0.002579     -0.000267
      1.22774     -2.36519      5.53745        -0.005274      0.002347     -0.000006
     -1.08544      5.13026      4.81066        -0.000910      0.001695      0.000543
     -4.19363     -3.36566      7.80342        -0.001052      0.000734      0.000915
     -3.33234     -0.84837      7.90847         0.000186     -0.000083      0.000845
     -1.67834      0.10179      9.79495        -0.000038      0.001851     -0.000051
     -1.71588      1.33405      2.43878        -0.000631      0.000094      0.002319
     -1.66155      1.08181      7.33079        -0.000191     -0.000783     -0.001596
     -0.98939      1.85538      4.89152         0.010037     -0.005707      0.000041
     -0.79177      3.52168      6.94121         0.000005     -0.000882     -0.001970
     -0.74210     -1.38256      7.78281         0.000519      0.000130      0.001629
     -0.51234     -1.06463     11.93227         0.000331     -0.000387     -0.001333
     -4.56652      1.44702      9.88146         0.000792     -0.006752      0.000339
      0.77693     -3.49677      7.71896        -0.001126     -0.001173      0.000842
      0.88153      5.52394      6.60105         0.000714     -0.000394     -0.001242
      0.81317      1.12752      3.05019         0.002904      0.002802     -0.010402
      0.87646     -1.86759      9.84255         0.002756      0.000087     -0.000377
      0.92401      1.47388      6.69581         0.002140      0.000718      0.009534
      1.56219     -4.91634      9.81142         0.002021     -0.000772      0.000650
      1.92036     -1.10981      7.55933         0.000750     -0.002792     -0.002540
      1.89871     -0.51283      4.84626        -0.008722      0.005497     -0.000427
     -2.11182      1.01373     12.22980         0.000555     -0.000492      0.000459
     -5.83017     -1.32006      7.22137        -0.000137      0.000324      0.000424
     -1.67418      5.99022      7.17314         0.001388     -0.002392      0.002910
      3.41954      1.21174      3.52848         0.001457     -0.001886      0.002394
      3.74584      0.88359      6.56321         0.001051     -0.001594     -0.001205
      4.57430      3.38070      6.99482        -0.000247     -0.000357     -0.000918
     -4.59897     -1.82590      8.15528        -0.000690      0.001290      0.001434
     -1.84730     -0.26700      8.21204         0.000284      0.000656      0.000572
     -1.84370     -0.32937     11.35810         0.000624      0.000247     -0.000885
     -0.64302      5.02641      6.36299         0.000971     -0.000695      0.000036
     -0.58450      1.96425      6.47501         0.004909     -0.002075      0.002839
     -0.54031      1.97750      3.33841         0.004541     -0.000661     -0.002722
      0.73602     -1.94228      8.23351         0.001156     -0.001335     -0.000331
      0.76997     -1.94611     11.44825         0.001086     -0.000428     -0.000939
      0.93150     -4.99317      8.32185         0.001597     -0.001568      0.001750
      2.13292      0.27906      3.35429        -0.000102      0.001917     -0.002433
      4.97928      1.87910      6.45442         0.000965     -0.001084      0.000399
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29733880 eV

  ML energy  without entropy=     -320.29733880  ML energy(sigma->0) =     -320.29733880

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.77538108 E(eV): -.32029734E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1608  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60137   -14.45245   -11.77131    -0.01449    -0.31121     0.10403
  in kB     -27.08479   -28.77958   -23.44055    -0.02886    -0.61973     0.20716
  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.   -27.085     -28.779     -23.440      -0.029      -0.620       0.207
  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)
 -----------------------------------------------------------------------------------
      2.16008      0.27511      6.57988         0.000703     -0.000272      0.001664
     -4.31266      2.21857      9.07097        -0.004348     -0.004284     -0.000564
      0.89068     -1.60766      4.81929        -0.014262      0.011233     -0.001304
     -0.07949     -1.18088      5.11585        -0.002997      0.004600     -0.000979
      0.85112     -2.04150      3.81148        -0.003612      0.002570     -0.000267
      1.22700     -2.36486      5.53746        -0.005239      0.002333     -0.000011
     -1.08547      5.13031      4.81067        -0.000907      0.001693      0.000541
     -4.19365     -3.36564      7.80345        -0.001052      0.000735      0.000911
     -3.33233     -0.84837      7.90849         0.000184     -0.000082      0.000838
     -1.67834      0.10183      9.79495        -0.000043      0.001847     -0.000054
     -1.71590      1.33405      2.43884        -0.000635      0.000098      0.002322
     -1.66155      1.08179      7.33075        -0.000193     -0.000781     -0.001597
     -0.98914      1.85524      4.89152         0.010032     -0.005694      0.000042
     -0.79177      3.52166      6.94116         0.000004     -0.000880     -0.001965
     -0.74208     -1.38255      7.78285         0.000519      0.000131      0.001621
     -0.51233     -1.06464     11.93224         0.000329     -0.000383     -0.001335
     -4.56649      1.44684      9.88147         0.000768     -0.006721      0.000346
      0.77690     -3.49680      7.71898        -0.001128     -0.001174      0.000843
      0.88155      5.52393      6.60102         0.000711     -0.000394     -0.001239
      0.81324      1.12759      3.04993         0.002898      0.002799     -0.010389
      0.87653     -1.86759      9.84254         0.002753      0.000093     -0.000380
      0.92406      1.47390      6.69605         0.002136      0.000716      0.009528
      1.56224     -4.91636      9.81144         0.002016     -0.000776      0.000650
      1.92037     -1.10988      7.55927         0.000750     -0.002794     -0.002544
      1.89849     -0.51269      4.84625        -0.008709      0.005491     -0.000426
     -2.11180      1.01372     12.22981         0.000551     -0.000491      0.000457
     -5.83017     -1.32005      7.22138        -0.000140      0.000325      0.000423
     -1.67414      5.99016      7.17321         0.001383     -0.002388      0.002905
      3.41958      1.21169      3.52854         0.001450     -0.001886      0.002392
      3.74587      0.88355      6.56318         0.001045     -0.001588     -0.001202
      4.57429      3.38069      6.99480        -0.000250     -0.000354     -0.000922
     -4.59898     -1.82588      8.15530        -0.000692      0.001291      0.001427
     -1.84730     -0.26699      8.21205         0.000281      0.000655      0.000562
     -1.84369     -0.32936     11.35809         0.000618      0.000248     -0.000888
     -0.64300      5.02640      6.36299         0.000966     -0.000693      0.000036
     -0.58443      1.96422      6.47505         0.004905     -0.002070      0.002838
     -0.54024      1.97749      3.33837         0.004535     -0.000656     -0.002718
      0.73603     -1.94230      8.23350         0.001153     -0.001336     -0.000337
      0.76999     -1.94611     11.44824         0.001082     -0.000422     -0.000945
      0.93152     -4.99319      8.32187         0.001588     -0.001571      0.001750
      2.13292      0.27909      3.35425        -0.000111      0.001913     -0.002430
      4.97929      1.87909      6.45442         0.000957     -0.001082      0.000400
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29738015 eV

  ML energy  without entropy=     -320.29738015  ML energy(sigma->0) =     -320.29738015

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.77696368 E(eV): -.32029738E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1609  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60117   -14.45178   -11.77107    -0.01590    -0.31108     0.10365
  in kB     -27.08440   -28.77824   -23.44007    -0.03167    -0.61946     0.20640
  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.   -27.084     -28.778     -23.440      -0.032      -0.619       0.206
  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)
 -----------------------------------------------------------------------------------
      2.16009      0.27511      6.57990         0.000697     -0.000272      0.001662
     -4.31281      2.21841      9.07095        -0.004343     -0.004240     -0.000531
      0.89018     -1.60727      4.81925        -0.014187      0.011173     -0.001296
     -0.07990     -1.18023      5.11571        -0.002980      0.004569     -0.000967
      0.85062     -2.04114      3.81144        -0.003597      0.002561     -0.000267
      1.22626     -2.36453      5.53746        -0.005204      0.002319     -0.000017
     -1.08549      5.13035      4.81069        -0.000905      0.001691      0.000540
     -4.19368     -3.36562      7.80347        -0.001051      0.000736      0.000908
     -3.33233     -0.84837      7.90851         0.000182     -0.000080      0.000830
     -1.67834      0.10188      9.79495        -0.000048      0.001843     -0.000058
     -1.71591      1.33405      2.43890        -0.000639      0.000102      0.002324
     -1.66156      1.08177      7.33071        -0.000194     -0.000779     -0.001598
     -0.98889      1.85509      4.89152         0.010027     -0.005681      0.000043
     -0.79177      3.52164      6.94111         0.000002     -0.000878     -0.001961
     -0.74207     -1.38255      7.78289         0.000519      0.000133      0.001613
     -0.51233     -1.06465     11.93220         0.000327     -0.000380     -0.001337
     -4.56647      1.44667      9.88148         0.000744     -0.006689      0.000352
      0.77688     -3.49683      7.71900        -0.001131     -0.001176      0.000844
      0.88157      5.52392      6.60099         0.000707     -0.000393     -0.001235
      0.81332      1.12766      3.04967         0.002892      0.002796     -0.010377
      0.87660     -1.86758      9.84253         0.002749      0.000099     -0.000384
      0.92412      1.47392      6.69629         0.002132      0.000715      0.009522
      1.56229     -4.91638      9.81146         0.002011     -0.000779      0.000650
      1.92039     -1.10995      7.55921         0.000749     -0.002796     -0.002547
      1.89827     -0.51255      4.84624        -0.008695      0.005485     -0.000426
     -2.11179      1.01371     12.22982         0.000547     -0.000491      0.000455
     -5.83017     -1.32005      7.22139        -0.000143      0.000326      0.000423
     -1.67410      5.99010      7.17328         0.001378     -0.002384      0.002899
      3.41962      1.21165      3.52860         0.001444     -0.001885      0.002390
      3.74590      0.88351      6.56315         0.001039     -0.001584     -0.001197
      4.57429      3.38068      6.99477        -0.000254     -0.000350     -0.000927
     -4.59899     -1.82587      8.15532        -0.000693      0.001293      0.001421
     -1.84730     -0.26698      8.21206         0.000279      0.000654      0.000553
     -1.84368     -0.32936     11.35807         0.000611      0.000248     -0.000892
     -0.64299      5.02639      6.36300         0.000961     -0.000692      0.000036
     -0.58436      1.96419      6.47509         0.004901     -0.002065      0.002837
     -0.54018      1.97748      3.33833         0.004529     -0.000651     -0.002714
      0.73605     -1.94232      8.23350         0.001151     -0.001336     -0.000343
      0.77000     -1.94612     11.44823         0.001077     -0.000416     -0.000951
      0.93154     -4.99321      8.32190         0.001578     -0.001574      0.001751
      2.13292      0.27912      3.35422        -0.000119      0.001908     -0.002428
      4.97930      1.87907      6.45443         0.000950     -0.001079      0.000402
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29742137 eV

  ML energy  without entropy=     -320.29742137  ML energy(sigma->0) =     -320.29742137

      MLFF:  cpu time      0.0141: real time      0.0417
     LOOP+:  cpu time      0.0141: real time      0.0417

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.77854587 E(eV): -.32029742E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1610  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60098   -14.45111   -11.77084    -0.01731    -0.31095     0.10327
  in kB     -27.08402   -28.77691   -23.43961    -0.03448    -0.61920     0.20565
  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.   -27.084     -28.777     -23.440      -0.035      -0.619       0.206
  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)
 -----------------------------------------------------------------------------------
      2.16010      0.27510      6.57993         0.000690     -0.000272      0.001659
     -4.31296      2.21826      9.07092        -0.004338     -0.004197     -0.000498
      0.88968     -1.60688      4.81920        -0.014112      0.011113     -0.001289
     -0.08032     -1.17958      5.11556        -0.002964      0.004538     -0.000954
      0.85012     -2.04079      3.81141        -0.003582      0.002552     -0.000267
      1.22552     -2.36421      5.53747        -0.005169      0.002305     -0.000022
     -1.08551      5.13039      4.81070        -0.000902      0.001689      0.000538
     -4.19371     -3.36560      7.80350        -0.001051      0.000737      0.000904
     -3.33232     -0.84837      7.90854         0.000180     -0.000079      0.000823
     -1.67834      0.10193      9.79495        -0.000053      0.001839     -0.000061
     -1.71593      1.33405      2.43895        -0.000642      0.000105      0.002326
     -1.66156      1.08175      7.33067        -0.000196     -0.000777     -0.001599
     -0.98864      1.85495      4.89152         0.010022     -0.005668      0.000045
     -0.79177      3.52161      6.94106         0.000000     -0.000876     -0.001956
     -0.74206     -1.38255      7.78294         0.000518      0.000134      0.001605
     -0.51232     -1.06466     11.93217         0.000325     -0.000376     -0.001340
     -4.56644      1.44649      9.88148         0.000719     -0.006656      0.000358
      0.77685     -3.49685      7.71902        -0.001133     -0.001177      0.000845
      0.88159      5.52391      6.60096         0.000704     -0.000393     -0.001232
      0.81339      1.12774      3.04941         0.002886      0.002792     -0.010365
      0.87667     -1.86758      9.84252         0.002746      0.000104     -0.000388
      0.92417      1.47394      6.69653         0.002129      0.000714      0.009515
      1.56234     -4.91640      9.81147         0.002006     -0.000783      0.000650
      1.92041     -1.11002      7.55915         0.000749     -0.002798     -0.002551
      1.89805     -0.51241      4.84623        -0.008681      0.005478     -0.000425
     -2.11178      1.01370     12.22983         0.000543     -0.000490      0.000453
     -5.83018     -1.32004      7.22140        -0.000146      0.000327      0.000422
     -1.67407      5.99004      7.17336         0.001373     -0.002380      0.002894
      3.41966      1.21160      3.52866         0.001438     -0.001884      0.002387
      3.74592      0.88347      6.56312         0.001033     -0.001579     -0.001193
      4.57428      3.38067      6.99475        -0.000257     -0.000347     -0.000932
     -4.59900     -1.82585      8.15535        -0.000694      0.001295      0.001415
     -1.84729     -0.26697      8.21206         0.000276      0.000653      0.000543
     -1.84367     -0.32936     11.35806         0.000604      0.000249     -0.000895
     -0.64297      5.02638      6.36300         0.000956     -0.000691      0.000036
     -0.58429      1.96416      6.47513         0.004897     -0.002059      0.002835
     -0.54011      1.97747      3.33829         0.004522     -0.000646     -0.002710
      0.73607     -1.94234      8.23350         0.001148     -0.001337     -0.000349
      0.77002     -1.94613     11.44821         0.001072     -0.000411     -0.000958
      0.93157     -4.99324      8.32192         0.001569     -0.001577      0.001751
      2.13291      0.27915      3.35418        -0.000128      0.001903     -0.002425
      4.97932      1.87906      6.45444         0.000944     -0.001076      0.000403
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29746247 eV

  ML energy  without entropy=     -320.29746247  ML energy(sigma->0) =     -320.29746247

      MLFF:  cpu time      0.0106: real time      0.0634
     LOOP+:  cpu time      0.0106: real time      0.0634

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.78012764 E(eV): -.32029746E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1611  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60079   -14.45044   -11.77061    -0.01873    -0.31082     0.10289
  in kB     -27.08364   -28.77557   -23.43915    -0.03729    -0.61894     0.20489
  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.   -27.083     -28.775     -23.439      -0.037      -0.619       0.205
  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)
 -----------------------------------------------------------------------------------
      2.16011      0.27510      6.57995         0.000684     -0.000272      0.001657
     -4.31310      2.21810      9.07089        -0.004332     -0.004153     -0.000467
      0.88919     -1.60649      4.81916        -0.014037      0.011053     -0.001281
     -0.08074     -1.17893      5.11542        -0.002948      0.004507     -0.000941
      0.84962     -2.04044      3.81137        -0.003567      0.002543     -0.000268
      1.22479     -2.36388      5.53747        -0.005134      0.002291     -0.000027
     -1.08554      5.13044      4.81072        -0.000900      0.001687      0.000536
     -4.19373     -3.36559      7.80352        -0.001051      0.000737      0.000901
     -3.33232     -0.84838      7.90856         0.000179     -0.000077      0.000816
     -1.67834      0.10198      9.79495        -0.000058      0.001835     -0.000065
     -1.71594      1.33406      2.43901        -0.000646      0.000109      0.002328
     -1.66157      1.08173      7.33063        -0.000198     -0.000775     -0.001600
     -0.98838      1.85480      4.89153         0.010016     -0.005654      0.000046
     -0.79177      3.52159      6.94101        -0.000001     -0.000874     -0.001951
     -0.74205     -1.38255      7.78298         0.000517      0.000136      0.001598
     -0.51231     -1.06467     11.93214         0.000323     -0.000372     -0.001342
     -4.56642      1.44632      9.88149         0.000695     -0.006623      0.000364
      0.77682     -3.49688      7.71904        -0.001136     -0.001178      0.000845
      0.88161      5.52390      6.60093         0.000701     -0.000393     -0.001228
      0.81347      1.12781      3.04914         0.002880      0.002789     -0.010352
      0.87674     -1.86758      9.84251         0.002742      0.000110     -0.000391
      0.92423      1.47396      6.69677         0.002125      0.000713      0.009509
      1.56239     -4.91642      9.81149         0.002001     -0.000786      0.000650
      1.92043     -1.11009      7.55908         0.000748     -0.002800     -0.002554
      1.89782     -0.51227      4.84622        -0.008667      0.005471     -0.000424
     -2.11176      1.01368     12.22985         0.000538     -0.000490      0.000452
     -5.83018     -1.32003      7.22141        -0.000150      0.000328      0.000421
     -1.67403      5.98998      7.17343         0.001368     -0.002376      0.002889
      3.41970      1.21155      3.52872         0.001431     -0.001884      0.002385
      3.74595      0.88343      6.56309         0.001028     -0.001575     -0.001189
      4.57427      3.38066      6.99473        -0.000261     -0.000344     -0.000936
     -4.59901     -1.82583      8.15537        -0.000696      0.001296      0.001409
     -1.84729     -0.26696      8.21207         0.000273      0.000651      0.000534
     -1.84366     -0.32935     11.35805         0.000598      0.000250     -0.000899
     -0.64296      5.02637      6.36300         0.000951     -0.000689      0.000035
     -0.58422      1.96413      6.47517         0.004893     -0.002054      0.002834
     -0.54005      1.97746      3.33825         0.004515     -0.000641     -0.002706
      0.73608     -1.94236      8.23349         0.001145     -0.001338     -0.000355
      0.77004     -1.94613     11.44820         0.001068     -0.000405     -0.000964
      0.93159     -4.99326      8.32195         0.001560     -0.001579      0.001751
      2.13291      0.27917      3.35415        -0.000136      0.001899     -0.002422
      4.97933      1.87904      6.45444         0.000937     -0.001073      0.000405
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29750344 eV

  ML energy  without entropy=     -320.29750344  ML energy(sigma->0) =     -320.29750344

      MLFF:  cpu time      0.0100: real time      0.0238
     LOOP+:  cpu time      0.0100: real time      0.0238

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.78170900 E(eV): -.32029750E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1612  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60060   -14.44977   -11.77039    -0.02014    -0.31068     0.10251
  in kB     -27.08327   -28.77425   -23.43871    -0.04011    -0.61867     0.20413
  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.   -27.083     -28.774     -23.439      -0.040      -0.619       0.204
  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)
 -----------------------------------------------------------------------------------
      2.16012      0.27509      6.57998         0.000678     -0.000272      0.001655
     -4.31325      2.21795      9.07086        -0.004327     -0.004110     -0.000435
      0.88869     -1.60610      4.81911        -0.013961      0.010993     -0.001274
     -0.08116     -1.17829      5.11528        -0.002932      0.004477     -0.000929
      0.84912     -2.04008      3.81133        -0.003552      0.002534     -0.000268
      1.22405     -2.36355      5.53747        -0.005100      0.002277     -0.000033
     -1.08556      5.13048      4.81073        -0.000897      0.001685      0.000534
     -4.19376     -3.36557      7.80354        -0.001050      0.000738      0.000897
     -3.33231     -0.84838      7.90858         0.000177     -0.000076      0.000808
     -1.67834      0.10202      9.79495        -0.000064      0.001832     -0.000069
     -1.71596      1.33406      2.43907        -0.000650      0.000113      0.002330
     -1.66157      1.08171      7.33059        -0.000200     -0.000773     -0.001602
     -0.98813      1.85465      4.89153         0.010010     -0.005641      0.000046
     -0.79177      3.52157      6.94096        -0.000003     -0.000872     -0.001946
     -0.74203     -1.38254      7.78302         0.000517      0.000137      0.001590
     -0.51230     -1.06468     11.93210         0.000321     -0.000368     -0.001344
     -4.56640      1.44614      9.88150         0.000671     -0.006590      0.000371
      0.77679     -3.49691      7.71906        -0.001138     -0.001180      0.000846
      0.88163      5.52389      6.60089         0.000698     -0.000392     -0.001225
      0.81354      1.12788      3.04888         0.002874      0.002785     -0.010339
      0.87681     -1.86758      9.84250         0.002739      0.000115     -0.000395
      0.92428      1.47397      6.69702         0.002121      0.000712      0.009502
      1.56244     -4.91644      9.81150         0.001996     -0.000790      0.000650
      1.92045     -1.11016      7.55902         0.000748     -0.002801     -0.002557
      1.89760     -0.51213      4.84621        -0.008652      0.005464     -0.000423
     -2.11175      1.01367     12.22986         0.000534     -0.000489      0.000450
     -5.83018     -1.32002      7.22142        -0.000153      0.000329      0.000421
     -1.67400      5.98992      7.17351         0.001363     -0.002372      0.002883
      3.41973      1.21150      3.52878         0.001425     -0.001883      0.002382
      3.74598      0.88339      6.56305         0.001022     -0.001570     -0.001184
      4.57427      3.38065      6.99471        -0.000264     -0.000340     -0.000941
     -4.59902     -1.82581      8.15539        -0.000697      0.001298      0.001403
     -1.84728     -0.26695      8.21208         0.000270      0.000650      0.000524
     -1.84365     -0.32935     11.35804         0.000591      0.000250     -0.000902
     -0.64294      5.02636      6.36300         0.000946     -0.000688      0.000035
     -0.58415      1.96410      6.47521         0.004889     -0.002049      0.002832
     -0.53998      1.97745      3.33821         0.004509     -0.000636     -0.002702
      0.73610     -1.94238      8.23349         0.001143     -0.001339     -0.000361
      0.77005     -1.94614     11.44819         0.001064     -0.000400     -0.000970
      0.93161     -4.99328      8.32197         0.001551     -0.001582      0.001751
      2.13291      0.27920      3.35411        -0.000145      0.001894     -0.002419
      4.97935      1.87903      6.45445         0.000930     -0.001070      0.000406
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29754428 eV

  ML energy  without entropy=     -320.29754428  ML energy(sigma->0) =     -320.29754428

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.78328995 E(eV): -.32029754E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1613  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60042   -14.44911   -11.77018    -0.02155    -0.31055     0.10213
  in kB     -27.08291   -28.77292   -23.43829    -0.04292    -0.61841     0.20338
  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.   -27.083     -28.773     -23.438      -0.043      -0.618       0.203
  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)
 -----------------------------------------------------------------------------------
      2.16013      0.27509      6.58000         0.000672     -0.000272      0.001653
     -4.31340      2.21780      9.07084        -0.004321     -0.004067     -0.000404
      0.88819     -1.60571      4.81906        -0.013886      0.010934     -0.001266
     -0.08157     -1.17764      5.11514        -0.002917      0.004446     -0.000916
      0.84862     -2.03973      3.81130        -0.003538      0.002525     -0.000268
      1.22332     -2.36323      5.53748        -0.005065      0.002263     -0.000038
     -1.08558      5.13052      4.81074        -0.000895      0.001682      0.000532
     -4.19379     -3.36555      7.80357        -0.001050      0.000739      0.000894
     -3.33231     -0.84838      7.90860         0.000175     -0.000074      0.000801
     -1.67834      0.10207      9.79495        -0.000069      0.001828     -0.000072
     -1.71597      1.33406      2.43913        -0.000653      0.000116      0.002332
     -1.66157      1.08168      7.33055        -0.000201     -0.000772     -0.001603
     -0.98787      1.85451      4.89153         0.010004     -0.005626      0.000046
     -0.79177      3.52155      6.94091        -0.000005     -0.000870     -0.001941
     -0.74202     -1.38254      7.78306         0.000516      0.000138      0.001582
     -0.51229     -1.06469     11.93207         0.000320     -0.000364     -0.001347
     -4.56637      1.44597      9.88151         0.000647     -0.006556      0.000377
      0.77676     -3.49694      7.71908        -0.001140     -0.001181      0.000847
      0.88164      5.52388      6.60086         0.000695     -0.000392     -0.001221
      0.81361      1.12795      3.04861         0.002868      0.002781     -0.010326
      0.87688     -1.86758      9.84249         0.002735      0.000120     -0.000398
      0.92434      1.47399      6.69726         0.002118      0.000711      0.009495
      1.56250     -4.91646      9.81152         0.001990     -0.000793      0.000650
      1.92047     -1.11023      7.55895         0.000747     -0.002803     -0.002560
      1.89738     -0.51199      4.84620        -0.008637      0.005458     -0.000423
     -2.11173      1.01366     12.22987         0.000530     -0.000489      0.000448
     -5.83019     -1.32001      7.22143        -0.000156      0.000330      0.000420
     -1.67396      5.98985      7.17358         0.001358     -0.002368      0.002878
      3.41977      1.21146      3.52885         0.001418     -0.001882      0.002380
      3.74600      0.88335      6.56302         0.001017     -0.001565     -0.001179
      4.57426      3.38064      6.99468        -0.000268     -0.000337     -0.000945
     -4.59903     -1.82579      8.15541        -0.000698      0.001299      0.001396
     -1.84728     -0.26694      8.21209         0.000266      0.000649      0.000515
     -1.84364     -0.32935     11.35802         0.000584      0.000251     -0.000905
     -0.64293      5.02635      6.36300         0.000941     -0.000687      0.000035
     -0.58408      1.96407      6.47526         0.004885     -0.002044      0.002830
     -0.53991      1.97744      3.33817         0.004502     -0.000631     -0.002698
      0.73612     -1.94240      8.23348         0.001140     -0.001339     -0.000367
      0.77007     -1.94614     11.44817         0.001060     -0.000395     -0.000975
      0.93164     -4.99330      8.32200         0.001542     -0.001585      0.001752
      2.13291      0.27923      3.35407        -0.000153      0.001890     -0.002416
      4.97936      1.87901      6.45445         0.000923     -0.001067      0.000408
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29758499 eV

  ML energy  without entropy=     -320.29758499  ML energy(sigma->0) =     -320.29758499

      MLFF:  cpu time      0.0111: real time      0.0119
     LOOP+:  cpu time      0.0111: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.78487048 E(eV): -.32029758E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1614  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60025   -14.44845   -11.76998    -0.02297    -0.31041     0.10175
  in kB     -27.08256   -28.77160   -23.43789    -0.04574    -0.61814     0.20262
  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.   -27.082     -28.771     -23.438      -0.046      -0.618       0.203
  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)
 -----------------------------------------------------------------------------------
      2.16015      0.27509      6.58003         0.000666     -0.000272      0.001650
     -4.31355      2.21764      9.07082        -0.004315     -0.004024     -0.000373
      0.88770     -1.60531      4.81902        -0.013811      0.010874     -0.001259
     -0.08199     -1.17700      5.11500        -0.002901      0.004416     -0.000903
      0.84812     -2.03937      3.81126        -0.003523      0.002516     -0.000268
      1.22258     -2.36290      5.53748        -0.005031      0.002249     -0.000043
     -1.08561      5.13057      4.81076        -0.000893      0.001680      0.000530
     -4.19381     -3.36553      7.80359        -0.001049      0.000739      0.000890
     -3.33230     -0.84838      7.90862         0.000174     -0.000073      0.000794
     -1.67834      0.10212      9.79495        -0.000074      0.001824     -0.000076
     -1.71599      1.33406      2.43919        -0.000657      0.000120      0.002334
     -1.66158      1.08166      7.33051        -0.000203     -0.000770     -0.001604
     -0.98761      1.85436      4.89153         0.009996     -0.005611      0.000045
     -0.79176      3.52152      6.94086        -0.000006     -0.000868     -0.001936
     -0.74201     -1.38254      7.78311         0.000515      0.000139      0.001574
     -0.51228     -1.06470     11.93203         0.000318     -0.000361     -0.001349
     -4.56635      1.44579      9.88152         0.000623     -0.006522      0.000384
      0.77674     -3.49697      7.71910        -0.001143     -0.001182      0.000847
      0.88166      5.52387      6.60083         0.000691     -0.000391     -0.001218
      0.81369      1.12802      3.04834         0.002862      0.002777     -0.010313
      0.87695     -1.86758      9.84248         0.002731      0.000126     -0.000401
      0.92439      1.47401      6.69750         0.002114      0.000710      0.009488
      1.56255     -4.91648      9.81154         0.001985     -0.000797      0.000649
      1.92049     -1.11030      7.55889         0.000746     -0.002804     -0.002563
      1.89715     -0.51185      4.84619        -0.008622      0.005451     -0.000422
     -2.11172      1.01365     12.22988         0.000526     -0.000489      0.000446
     -5.83019     -1.32001      7.22144        -0.000159      0.000331      0.000419
     -1.67393      5.98979      7.17366         0.001353     -0.002365      0.002873
      3.41981      1.21141      3.52891         0.001411     -0.001881      0.002377
      3.74603      0.88330      6.56299         0.001011     -0.001560     -0.001175
      4.57426      3.38063      6.99466        -0.000271     -0.000333     -0.000950
     -4.59904     -1.82577      8.15543        -0.000699      0.001301      0.001390
     -1.84727     -0.26693      8.21210         0.000263      0.000647      0.000506
     -1.84364     -0.32934     11.35801         0.000577      0.000252     -0.000909
     -0.64292      5.02634      6.36300         0.000936     -0.000686      0.000035
     -0.58401      1.96404      6.47530         0.004880     -0.002039      0.002829
     -0.53985      1.97743      3.33813         0.004496     -0.000626     -0.002694
      0.73614     -1.94242      8.23348         0.001137     -0.001340     -0.000373
      0.77008     -1.94615     11.44816         0.001057     -0.000392     -0.000980
      0.93166     -4.99333      8.32202         0.001533     -0.001587      0.001752
      2.13291      0.27926      3.35404        -0.000161      0.001885     -0.002413
      4.97938      1.87899      6.45446         0.000916     -0.001064      0.000409
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29762558 eV

  ML energy  without entropy=     -320.29762558  ML energy(sigma->0) =     -320.29762558

      MLFF:  cpu time      0.0101: real time      0.0134
     LOOP+:  cpu time      0.0101: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.78645061 E(eV): -.32029763E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1615  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60007   -14.44779   -11.76979    -0.02438    -0.31028     0.10137
  in kB     -27.08222   -28.77029   -23.43751    -0.04855    -0.61786     0.20186
  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.   -27.082     -28.770     -23.437      -0.049      -0.618       0.202
  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)
 -----------------------------------------------------------------------------------
      2.16016      0.27508      6.58005         0.000660     -0.000273      0.001648
     -4.31370      2.21749      9.07079        -0.004309     -0.003982     -0.000343
      0.88720     -1.60492      4.81897        -0.013735      0.010814     -0.001251
     -0.08241     -1.17635      5.11486        -0.002885      0.004385     -0.000891
      0.84762     -2.03901      3.81123        -0.003508      0.002507     -0.000268
      1.22185     -2.36258      5.53748        -0.004996      0.002235     -0.000048
     -1.08563      5.13061      4.81077        -0.000890      0.001677      0.000528
     -4.19384     -3.36551      7.80361        -0.001049      0.000739      0.000887
     -3.33230     -0.84838      7.90865         0.000172     -0.000071      0.000787
     -1.67835      0.10217      9.79494        -0.000079      0.001820     -0.000079
     -1.71600      1.33406      2.43925        -0.000660      0.000124      0.002336
     -1.66158      1.08164      7.33047        -0.000204     -0.000768     -0.001605
     -0.98736      1.85421      4.89153         0.009988     -0.005594      0.000044
     -0.79176      3.52150      6.94081        -0.000008     -0.000866     -0.001931
     -0.74199     -1.38253      7.78315         0.000514      0.000140      0.001567
     -0.51227     -1.06471     11.93200         0.000316     -0.000357     -0.001351
     -4.56633      1.44562      9.88153         0.000599     -0.006488      0.000391
      0.77671     -3.49700      7.71912        -0.001145     -0.001183      0.000848
      0.88168      5.52386      6.60080         0.000688     -0.000391     -0.001215
      0.81376      1.12809      3.04808         0.002855      0.002773     -0.010299
      0.87702     -1.86757      9.84247         0.002728      0.000131     -0.000405
      0.92445      1.47403      6.69775         0.002110      0.000708      0.009480
      1.56260     -4.91650      9.81155         0.001980     -0.000800      0.000649
      1.92051     -1.11037      7.55882         0.000745     -0.002806     -0.002567
      1.89693     -0.51171      4.84618        -0.008606      0.005444     -0.000421
     -2.11170      1.01363     12.22989         0.000521     -0.000488      0.000445
     -5.83019     -1.32000      7.22145        -0.000162      0.000332      0.000419
     -1.67389      5.98973      7.17373         0.001348     -0.002361      0.002867
      3.41985      1.21136      3.52897         0.001405     -0.001880      0.002374
      3.74606      0.88326      6.56296         0.001006     -0.001556     -0.001170
      4.57425      3.38062      6.99464        -0.000275     -0.000330     -0.000954
     -4.59905     -1.82576      8.15545        -0.000700      0.001302      0.001384
     -1.84727     -0.26692      8.21211         0.000260      0.000646      0.000496
     -1.84363     -0.32934     11.35800         0.000571      0.000253     -0.000912
     -0.64290      5.02633      6.36300         0.000931     -0.000684      0.000035
     -0.58394      1.96401      6.47534         0.004875     -0.002034      0.002826
     -0.53978      1.97742      3.33809         0.004490     -0.000621     -0.002690
      0.73615     -1.94244      8.23347         0.001134     -0.001340     -0.000379
      0.77010     -1.94616     11.44815         0.001053     -0.000388     -0.000983
      0.93168     -4.99335      8.32205         0.001524     -0.001590      0.001751
      2.13291      0.27929      3.35400        -0.000169      0.001880     -0.002410
      4.97939      1.87898      6.45446         0.000909     -0.001061      0.000410
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29766604 eV

  ML energy  without entropy=     -320.29766604  ML energy(sigma->0) =     -320.29766604

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.78803032 E(eV): -.32029767E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1616  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59991   -14.44713   -11.76960    -0.02580    -0.31014     0.10098
  in kB     -27.08188   -28.76898   -23.43715    -0.05137    -0.61759     0.20109
  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.   -27.082     -28.769     -23.437      -0.051      -0.618       0.201
  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)
 -----------------------------------------------------------------------------------
      2.16017      0.27508      6.58008         0.000654     -0.000272      0.001646
     -4.31385      2.21734      9.07077        -0.004302     -0.003939     -0.000313
      0.88671     -1.60453      4.81893        -0.013661      0.010755     -0.001244
     -0.08283     -1.17571      5.11472        -0.002869      0.004355     -0.000878
      0.84712     -2.03866      3.81119        -0.003493      0.002498     -0.000268
      1.22112     -2.36225      5.53748        -0.004962      0.002221     -0.000053
     -1.08566      5.13065      4.81079        -0.000888      0.001675      0.000527
     -4.19387     -3.36549      7.80364        -0.001048      0.000740      0.000883
     -3.33229     -0.84839      7.90867         0.000170     -0.000070      0.000780
     -1.67835      0.10221      9.79494        -0.000084      0.001816     -0.000083
     -1.71602      1.33407      2.43931        -0.000664      0.000127      0.002338
     -1.66159      1.08162      7.33042        -0.000206     -0.000766     -0.001607
     -0.98710      1.85407      4.89153         0.009980     -0.005578      0.000043
     -0.79176      3.52148      6.94076        -0.000010     -0.000864     -0.001927
     -0.74198     -1.38253      7.78319         0.000513      0.000141      0.001559
     -0.51227     -1.06472     11.93197         0.000314     -0.000353     -0.001354
     -4.56631      1.44544      9.88153         0.000575     -0.006453      0.000398
      0.77668     -3.49703      7.71915        -0.001147     -0.001184      0.000848
      0.88170      5.52385      6.60077         0.000685     -0.000391     -0.001211
      0.81384      1.12817      3.04781         0.002849      0.002769     -0.010286
      0.87710     -1.86757      9.84247         0.002724      0.000136     -0.000408
      0.92450      1.47405      6.69800         0.002106      0.000707      0.009472
      1.56265     -4.91652      9.81157         0.001975     -0.000803      0.000649
      1.92053     -1.11044      7.55876         0.000744     -0.002807     -0.002569
      1.89670     -0.51156      4.84616        -0.008590      0.005437     -0.000421
     -2.11169      1.01362     12.22990         0.000517     -0.000488      0.000443
     -5.83020     -1.31999      7.22146        -0.000165      0.000332      0.000418
     -1.67385      5.98967      7.17381         0.001343     -0.002357      0.002861
      3.41988      1.21131      3.52903         0.001399     -0.001879      0.002371
      3.74609      0.88322      6.56293         0.001000     -0.001551     -0.001165
      4.57424      3.38061      6.99461        -0.000278     -0.000327     -0.000958
     -4.59906     -1.82574      8.15547        -0.000702      0.001303      0.001378
     -1.84727     -0.26691      8.21212         0.000256      0.000644      0.000487
     -1.84362     -0.32934     11.35799         0.000564      0.000254     -0.000916
     -0.64289      5.02632      6.36300         0.000926     -0.000683      0.000035
     -0.58386      1.96398      6.47538         0.004871     -0.002029      0.002824
     -0.53971      1.97741      3.33805         0.004483     -0.000617     -0.002686
      0.73617     -1.94246      8.23347         0.001131     -0.001341     -0.000385
      0.77012     -1.94616     11.44813         0.001051     -0.000385     -0.000987
      0.93171     -4.99337      8.32207         0.001514     -0.001592      0.001751
      2.13291      0.27931      3.35397        -0.000177      0.001875     -0.002407
      4.97940      1.87896      6.45447         0.000902     -0.001058      0.000412
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29770637 eV

  ML energy  without entropy=     -320.29770637  ML energy(sigma->0) =     -320.29770637

      MLFF:  cpu time      0.0112: real time      0.0117
     LOOP+:  cpu time      0.0112: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.78960962 E(eV): -.32029771E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1617  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59974   -14.44647   -11.76943    -0.02721    -0.31000     0.10060
  in kB     -27.08156   -28.76768   -23.43680    -0.05419    -0.61731     0.20033
  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.   -27.081     -28.768     -23.437      -0.054      -0.617       0.200
  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)
 -----------------------------------------------------------------------------------
      2.16018      0.27507      6.58011         0.000648     -0.000272      0.001644
     -4.31400      2.21719      9.07075        -0.004296     -0.003897     -0.000283
      0.88621     -1.60414      4.81888        -0.013586      0.010696     -0.001236
     -0.08324     -1.17507      5.11458        -0.002853      0.004324     -0.000865
      0.84661     -2.03830      3.81115        -0.003478      0.002488     -0.000269
      1.22039     -2.36193      5.53748        -0.004927      0.002207     -0.000058
     -1.08568      5.13070      4.81080        -0.000886      0.001672      0.000525
     -4.19389     -3.36547      7.80366        -0.001047      0.000740      0.000880
     -3.33229     -0.84839      7.90869         0.000168     -0.000068      0.000773
     -1.67835      0.10226      9.79494        -0.000090      0.001813     -0.000087
     -1.71604      1.33407      2.43937        -0.000667      0.000131      0.002339
     -1.66159      1.08160      7.33038        -0.000207     -0.000764     -0.001608
     -0.98684      1.85392      4.89153         0.009971     -0.005560      0.000042
     -0.79176      3.52145      6.94071        -0.000011     -0.000862     -0.001922
     -0.74197     -1.38253      7.78323         0.000512      0.000142      0.001551
     -0.51226     -1.06473     11.93193         0.000313     -0.000349     -0.001356
     -4.56629      1.44527      9.88154         0.000551     -0.006418      0.000404
      0.77665     -3.49706      7.71917        -0.001149     -0.001185      0.000849
      0.88172      5.52384      6.60073         0.000682     -0.000391     -0.001208
      0.81391      1.12824      3.04754         0.002842      0.002765     -0.010272
      0.87717     -1.86757      9.84246         0.002720      0.000141     -0.000411
      0.92456      1.47407      6.69824         0.002102      0.000706      0.009465
      1.56271     -4.91654      9.81159         0.001969     -0.000806      0.000649
      1.92055     -1.11052      7.55869         0.000743     -0.002808     -0.002572
      1.89648     -0.51142      4.84615        -0.008574      0.005430     -0.000420
     -2.11167      1.01361     12.22992         0.000512     -0.000488      0.000441
     -5.83020     -1.31998      7.22147        -0.000167      0.000333      0.000418
     -1.67382      5.98961      7.17388         0.001339     -0.002353      0.002856
      3.41992      1.21126      3.52909         0.001392     -0.001878      0.002369
      3.74611      0.88318      6.56290         0.000995     -0.001546     -0.001160
      4.57424      3.38060      6.99459        -0.000282     -0.000324     -0.000962
     -4.59907     -1.82572      8.15549        -0.000703      0.001304      0.001372
     -1.84726     -0.26690      8.21213         0.000253      0.000642      0.000478
     -1.84361     -0.32933     11.35797         0.000558      0.000254     -0.000919
     -0.64287      5.02631      6.36300         0.000921     -0.000682      0.000035
     -0.58379      1.96395      6.47542         0.004865     -0.002024      0.002821
     -0.53965      1.97740      3.33801         0.004477     -0.000612     -0.002683
      0.73619     -1.94248      8.23346         0.001128     -0.001341     -0.000391
      0.77013     -1.94617     11.44812         0.001048     -0.000382     -0.000990
      0.93173     -4.99339      8.32210         0.001505     -0.001594      0.001751
      2.13291      0.27934      3.35393        -0.000185      0.001870     -0.002403
      4.97942      1.87895      6.45448         0.000895     -0.001055      0.000413
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29774657 eV

  ML energy  without entropy=     -320.29774657  ML energy(sigma->0) =     -320.29774657

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.79118851 E(eV): -.32029775E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1618  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59963   -14.44588   -11.76927    -0.02866    -0.30986     0.10022
  in kB     -27.08133   -28.76650   -23.43648    -0.05707    -0.61702     0.19957
  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.   -27.081     -28.766     -23.436      -0.057      -0.617       0.200
  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)
 -----------------------------------------------------------------------------------
      2.16019      0.27507      6.58013         0.000642     -0.000272      0.001641
     -4.31415      2.21704      9.07073        -0.004289     -0.003856     -0.000253
      0.88572     -1.60375      4.81884        -0.013511      0.010636     -0.001228
     -0.08366     -1.17443      5.11445        -0.002837      0.004294     -0.000852
      0.84611     -2.03794      3.81112        -0.003467      0.002479     -0.000268
      1.21967     -2.36160      5.53748        -0.004893      0.002193     -0.000063
     -1.08570      5.13074      4.81081        -0.000884      0.001670      0.000523
     -4.19392     -3.36545      7.80369        -0.001046      0.000741      0.000876
     -3.33228     -0.84839      7.90871         0.000166     -0.000067      0.000766
     -1.67835      0.10231      9.79494        -0.000095      0.001809     -0.000090
     -1.71605      1.33407      2.43943        -0.000670      0.000135      0.002340
     -1.66160      1.08158      7.33034        -0.000209     -0.000763     -0.001609
     -0.98657      1.85377      4.89153         0.009961     -0.005542      0.000041
     -0.79176      3.52143      6.94065        -0.000013     -0.000860     -0.001917
     -0.74195     -1.38252      7.78327         0.000503      0.000129      0.001545
     -0.51225     -1.06474     11.93190         0.000311     -0.000346     -0.001358
     -4.56627      1.44509      9.88155         0.000528     -0.006382      0.000412
      0.77662     -3.49709      7.71919        -0.001151     -0.001185      0.000849
      0.88174      5.52383      6.60070         0.000678     -0.000391     -0.001205
      0.81399      1.12831      3.04727         0.002843      0.002775     -0.010258
      0.87724     -1.86757      9.84245         0.002720      0.000146     -0.000414
      0.92461      1.47408      6.69849         0.002098      0.000705      0.009456
      1.56276     -4.91656      9.81160         0.001964     -0.000809      0.000648
      1.92057     -1.11059      7.55863         0.000742     -0.002809     -0.002575
      1.89625     -0.51128      4.84614        -0.008557      0.005422     -0.000420
     -2.11166      1.01359     12.22993         0.000508     -0.000487      0.000440
     -5.83020     -1.31997      7.22149        -0.000170      0.000334      0.000417
     -1.67378      5.98955      7.17396         0.001334     -0.002349      0.002850
      3.41996      1.21121      3.52916         0.001386     -0.001876      0.002366
      3.74614      0.88314      6.56287         0.000990     -0.001541     -0.001155
      4.57423      3.38059      6.99457        -0.000285     -0.000322     -0.000966
     -4.59908     -1.82570      8.15551        -0.000704      0.001305      0.001366
     -1.84726     -0.26689      8.21213         0.000250      0.000641      0.000469
     -1.84360     -0.32933     11.35796         0.000551      0.000255     -0.000923
     -0.64286      5.02630      6.36300         0.000916     -0.000681      0.000034
     -0.58372      1.96392      6.47546         0.004860     -0.002019      0.002817
     -0.53958      1.97739      3.33797         0.004471     -0.000607     -0.002680
      0.73620     -1.94250      8.23346         0.001124     -0.001342     -0.000397
      0.77015     -1.94618     11.44810         0.001045     -0.000380     -0.000993
      0.93176     -4.99342      8.32212         0.001496     -0.001597      0.001750
      2.13291      0.27937      3.35390        -0.000193      0.001865     -0.002400
      4.97943      1.87893      6.45448         0.000888     -0.001052      0.000415
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29778665 eV

  ML energy  without entropy=     -320.29778665  ML energy(sigma->0) =     -320.29778665

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.79276699 E(eV): -.32029779E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1619  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59948   -14.44523   -11.76911    -0.03007    -0.30971     0.09983
  in kB     -27.08102   -28.76520   -23.43617    -0.05988    -0.61674     0.19880
  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.   -27.081     -28.765     -23.436      -0.060      -0.617       0.199
  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)
 -----------------------------------------------------------------------------------
      2.16020      0.27507      6.58016         0.000636     -0.000272      0.001639
     -4.31430      2.21690      9.07071        -0.004282     -0.003814     -0.000224
      0.88522     -1.60336      4.81879        -0.013436      0.010577     -0.001220
     -0.08407     -1.17379      5.11431        -0.002821      0.004263     -0.000840
      0.84561     -2.03759      3.81108        -0.003452      0.002470     -0.000268
      1.21894     -2.36128      5.53747        -0.004859      0.002179     -0.000068
     -1.08573      5.13079      4.81083        -0.000882      0.001667      0.000522
     -4.19395     -3.36544      7.80371        -0.001045      0.000741      0.000873
     -3.33228     -0.84839      7.90873         0.000163     -0.000065      0.000759
     -1.67835      0.10236      9.79494        -0.000100      0.001805     -0.000094
     -1.71607      1.33408      2.43949        -0.000674      0.000138      0.002342
     -1.66160      1.08156      7.33030        -0.000210     -0.000761     -0.001611
     -0.98631      1.85362      4.89153         0.009950     -0.005524      0.000041
     -0.79176      3.52141      6.94060        -0.000014     -0.000858     -0.001912
     -0.74194     -1.38252      7.78332         0.000502      0.000130      0.001537
     -0.51224     -1.06475     11.93186         0.000309     -0.000342     -0.001361
     -4.56625      1.44492      9.88156         0.000505     -0.006347      0.000419
      0.77659     -3.49713      7.71921        -0.001153     -0.001186      0.000850
      0.88176      5.52382      6.60067         0.000675     -0.000390     -0.001202
      0.81407      1.12838      3.04699         0.002836      0.002770     -0.010244
      0.87731     -1.86756      9.84244         0.002717      0.000151     -0.000416
      0.92467      1.47410      6.69874         0.002094      0.000704      0.009448
      1.56281     -4.91658      9.81162         0.001958     -0.000812      0.000648
      1.92059     -1.11066      7.55856         0.000741     -0.002810     -0.002578
      1.89602     -0.51113      4.84613        -0.008540      0.005415     -0.000419
     -2.11165      1.01358     12.22994         0.000503     -0.000487      0.000438
     -5.83021     -1.31996      7.22150        -0.000172      0.000335      0.000417
     -1.67375      5.98948      7.17403         0.001329     -0.002346      0.002844
      3.42000      1.21116      3.52922         0.001379     -0.001875      0.002363
      3.74617      0.88310      6.56284         0.000984     -0.001536     -0.001150
      4.57422      3.38058      6.99454        -0.000289     -0.000319     -0.000970
     -4.59909     -1.82568      8.15554        -0.000705      0.001306      0.001360
     -1.84725     -0.26688      8.21214         0.000247      0.000639      0.000460
     -1.84359     -0.32933     11.35795         0.000545      0.000256     -0.000926
     -0.64284      5.02629      6.36300         0.000911     -0.000680      0.000034
     -0.58365      1.96389      6.47551         0.004854     -0.002014      0.002813
     -0.53951      1.97738      3.33793         0.004464     -0.000602     -0.002677
      0.73622     -1.94252      8.23345         0.001121     -0.001342     -0.000402
      0.77016     -1.94618     11.44809         0.001042     -0.000377     -0.000995
      0.93178     -4.99344      8.32215         0.001486     -0.001599      0.001750
      2.13290      0.27940      3.35386        -0.000201      0.001859     -0.002397
      4.97945      1.87891      6.45449         0.000882     -0.001049      0.000416
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29782660 eV

  ML energy  without entropy=     -320.29782660  ML energy(sigma->0) =     -320.29782660

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.79434507 E(eV): -.32029783E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1620  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59933   -14.44458   -11.76897    -0.03149    -0.30957     0.09944
  in kB     -27.08073   -28.76391   -23.43589    -0.06270    -0.61645     0.19802
  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.   -27.081     -28.764     -23.436      -0.063      -0.616       0.198
  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)
 -----------------------------------------------------------------------------------
      2.16021      0.27506      6.58018         0.000631     -0.000272      0.001637
     -4.31445      2.21675      9.07069        -0.004275     -0.003772     -0.000196
      0.88473     -1.60298      4.81875        -0.013362      0.010518     -0.001212
     -0.08449     -1.17316      5.11418        -0.002805      0.004233     -0.000827
      0.84511     -2.03723      3.81104        -0.003436      0.002461     -0.000269
      1.21821     -2.36096      5.53747        -0.004825      0.002165     -0.000073
     -1.08575      5.13083      4.81084        -0.000880      0.001664      0.000520
     -4.19398     -3.36542      7.80373        -0.001044      0.000742      0.000869
     -3.33227     -0.84840      7.90876         0.000161     -0.000064      0.000752
     -1.67835      0.10241      9.79494        -0.000106      0.001801     -0.000098
     -1.71609      1.33408      2.43955        -0.000677      0.000142      0.002343
     -1.66161      1.08154      7.33026        -0.000211     -0.000760     -0.001612
     -0.98605      1.85347      4.89153         0.009940     -0.005504      0.000041
     -0.79176      3.52139      6.94055        -0.000015     -0.000857     -0.001907
     -0.74193     -1.38252      7.78336         0.000501      0.000132      0.001530
     -0.51223     -1.06476     11.93183         0.000308     -0.000339     -0.001363
     -4.56623      1.44475      9.88157         0.000481     -0.006311      0.000426
      0.77656     -3.49716      7.71923        -0.001154     -0.001187      0.000850
      0.88177      5.52381      6.60064         0.000672     -0.000390     -0.001198
      0.81414      1.12846      3.04672         0.002829      0.002765     -0.010229
      0.87738     -1.86756      9.84243         0.002713      0.000156     -0.000418
      0.92472      1.47412      6.69899         0.002089      0.000703      0.009439
      1.56286     -4.91660      9.81164         0.001952     -0.000815      0.000648
      1.92060     -1.11074      7.55849         0.000740     -0.002810     -0.002581
      1.89579     -0.51099      4.84612        -0.008523      0.005408     -0.000419
     -2.11163      1.01357     12.22995         0.000499     -0.000487      0.000436
     -5.83021     -1.31995      7.22151        -0.000175      0.000336      0.000417
     -1.67371      5.98942      7.17411         0.001324     -0.002342      0.002839
      3.42003      1.21111      3.52928         0.001373     -0.001874      0.002360
      3.74620      0.88306      6.56281         0.000979     -0.001531     -0.001145
      4.57422      3.38057      6.99452        -0.000292     -0.000317     -0.000973
     -4.59910     -1.82566      8.15556        -0.000706      0.001306      0.001355
     -1.84725     -0.26687      8.21215         0.000244      0.000637      0.000451
     -1.84358     -0.32932     11.35793         0.000539      0.000256     -0.000930
     -0.64283      5.02628      6.36300         0.000906     -0.000679      0.000033
     -0.58357      1.96386      6.47555         0.004848     -0.002009      0.002809
     -0.53944      1.97737      3.33789         0.004458     -0.000597     -0.002674
      0.73624     -1.94254      8.23345         0.001117     -0.001343     -0.000407
      0.77018     -1.94619     11.44808         0.001040     -0.000374     -0.000998
      0.93180     -4.99346      8.32218         0.001477     -0.001601      0.001749
      2.13290      0.27943      3.35382        -0.000209      0.001854     -0.002393
      4.97946      1.87890      6.45449         0.000875     -0.001046      0.000418
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29786642 eV

  ML energy  without entropy=     -320.29786642  ML energy(sigma->0) =     -320.29786642

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.79592274 E(eV): -.32029787E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1621  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59918   -14.44394   -11.76884    -0.03290    -0.30942     0.09905
  in kB     -27.08044   -28.76263   -23.43562    -0.06551    -0.61616     0.19724
  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.   -27.080     -28.763     -23.436      -0.066      -0.616       0.197
  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)
 -----------------------------------------------------------------------------------
      2.16022      0.27506      6.58021         0.000625     -0.000272      0.001635
     -4.31460      2.21660      9.07068        -0.004268     -0.003731     -0.000168
      0.88423     -1.60259      4.81870        -0.013288      0.010459     -0.001203
     -0.08491     -1.17252      5.11405        -0.002790      0.004203     -0.000814
      0.84460     -2.03687      3.81100        -0.003421      0.002452     -0.000269
      1.21749     -2.36063      5.53747        -0.004791      0.002151     -0.000078
     -1.08577      5.13087      4.81086        -0.000878      0.001661      0.000519
     -4.19400     -3.36540      7.80376        -0.001043      0.000743      0.000865
     -3.33227     -0.84840      7.90878         0.000159     -0.000062      0.000745
     -1.67835      0.10246      9.79494        -0.000111      0.001798     -0.000102
     -1.71610      1.33408      2.43961        -0.000680      0.000145      0.002344
     -1.66161      1.08152      7.33021        -0.000212     -0.000758     -0.001614
     -0.98578      1.85332      4.89154         0.009928     -0.005485      0.000041
     -0.79176      3.52136      6.94050        -0.000017     -0.000855     -0.001902
     -0.74191     -1.38251      7.78340         0.000500      0.000133      0.001523
     -0.51222     -1.06477     11.93179         0.000307     -0.000336     -0.001366
     -4.56621      1.44457      9.88158         0.000458     -0.006274      0.000434
      0.77653     -3.49719      7.71926        -0.001156     -0.001187      0.000850
      0.88179      5.52380      6.60060         0.000669     -0.000390     -0.001195
      0.81422      1.12853      3.04645         0.002822      0.002760     -0.010214
      0.87746     -1.86756      9.84241         0.002710      0.000161     -0.000420
      0.92478      1.47414      6.69924         0.002085      0.000701      0.009429
      1.56292     -4.91662      9.81166         0.001947     -0.000818      0.000648
      1.92062     -1.11081      7.55842         0.000738     -0.002811     -0.002583
      1.89557     -0.51085      4.84611        -0.008506      0.005400     -0.000419
     -2.11162      1.01356     12.22996         0.000494     -0.000487      0.000435
     -5.83022     -1.31995      7.22152        -0.000177      0.000337      0.000416
     -1.67367      5.98936      7.17419         0.001319     -0.002338      0.002833
      3.42007      1.21107      3.52934         0.001366     -0.001872      0.002357
      3.74622      0.88301      6.56277         0.000973     -0.001526     -0.001139
      4.57421      3.38057      6.99449        -0.000296     -0.000315     -0.000976
     -4.59911     -1.82564      8.15558        -0.000706      0.001307      0.001349
     -1.84725     -0.26686      8.21216         0.000241      0.000635      0.000442
     -1.84357     -0.32932     11.35792         0.000533      0.000256     -0.000933
     -0.64281      5.02627      6.36300         0.000901     -0.000678      0.000033
     -0.58350      1.96382      6.47559         0.004842     -0.002004      0.002803
     -0.53938      1.97736      3.33785         0.004452     -0.000592     -0.002671
      0.73626     -1.94256      8.23344         0.001113     -0.001343     -0.000412
      0.77020     -1.94620     11.44806         0.001037     -0.000372     -0.001001
      0.93183     -4.99349      8.32220         0.001467     -0.001603      0.001749
      2.13290      0.27946      3.35379        -0.000216      0.001849     -0.002390
      4.97948      1.87888      6.45450         0.000869     -0.001043      0.000419
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29790611 eV

  ML energy  without entropy=     -320.29790611  ML energy(sigma->0) =     -320.29790611

      MLFF:  cpu time      0.0113: real time      0.0115
     LOOP+:  cpu time      0.0113: real time      0.0115

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.79750000 E(eV): -.32029791E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1622  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59904   -14.44330   -11.76872    -0.03431    -0.30927     0.09866
  in kB     -27.08016   -28.76135   -23.43538    -0.06832    -0.61587     0.19647
  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.   -27.080     -28.761     -23.435      -0.068      -0.616       0.196
  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)
 -----------------------------------------------------------------------------------
      2.16023      0.27505      6.58024         0.000620     -0.000271      0.001633
     -4.31476      2.21646      9.07066        -0.004261     -0.003690     -0.000140
      0.88374     -1.60220      4.81866        -0.013214      0.010401     -0.001195
     -0.08532     -1.17189      5.11392        -0.002774      0.004173     -0.000801
      0.84410     -2.03651      3.81097        -0.003406      0.002443     -0.000269
      1.21677     -2.36031      5.53746        -0.004757      0.002137     -0.000083
     -1.08580      5.13092      4.81087        -0.000876      0.001658      0.000517
     -4.19403     -3.36538      7.80378        -0.001042      0.000744      0.000861
     -3.33227     -0.84840      7.90880         0.000156     -0.000060      0.000738
     -1.67835      0.10250      9.79493        -0.000116      0.001794     -0.000105
     -1.71612      1.33408      2.43967        -0.000682      0.000149      0.002344
     -1.66162      1.08150      7.33017        -0.000213     -0.000757     -0.001615
     -0.98552      1.85317      4.89154         0.009917     -0.005465      0.000041
     -0.79176      3.52134      6.94045        -0.000018     -0.000853     -0.001897
     -0.74190     -1.38251      7.78344         0.000499      0.000135      0.001516
     -0.51221     -1.06478     11.93175         0.000306     -0.000333     -0.001368
     -4.56619      1.44440      9.88159         0.000435     -0.006238      0.000441
      0.77650     -3.49722      7.71928        -0.001158     -0.001188      0.000851
      0.88181      5.52379      6.60057         0.000666     -0.000390     -0.001192
      0.81429      1.12861      3.04617         0.002816      0.002754     -0.010199
      0.87753     -1.86756      9.84240         0.002706      0.000166     -0.000422
      0.92484      1.47416      6.69949         0.002080      0.000700      0.009420
      1.56297     -4.91664      9.81167         0.001941     -0.000820      0.000647
      1.92064     -1.11088      7.55836         0.000737     -0.002811     -0.002586
      1.89534     -0.51070      4.84610        -0.008488      0.005392     -0.000418
     -2.11160      1.01354     12.22998         0.000490     -0.000486      0.000433
     -5.83022     -1.31994      7.22153        -0.000179      0.000337      0.000416
     -1.67364      5.98929      7.17426         0.001314     -0.002334      0.002828
      3.42011      1.21102      3.52941         0.001360     -0.001871      0.002354
      3.74625      0.88297      6.56274         0.000968     -0.001521     -0.001134
      4.57420      3.38056      6.99447        -0.000299     -0.000313     -0.000979
     -4.59912     -1.82562      8.15560        -0.000707      0.001307      0.001344
     -1.84724     -0.26685      8.21217         0.000238      0.000632      0.000433
     -1.84356     -0.32931     11.35791         0.000527      0.000257     -0.000936
     -0.64280      5.02626      6.36300         0.000896     -0.000678      0.000032
     -0.58342      1.96379      6.47563         0.004836     -0.001999      0.002798
     -0.53931      1.97735      3.33781         0.004445     -0.000586     -0.002668
      0.73627     -1.94258      8.23344         0.001109     -0.001344     -0.000417
      0.77021     -1.94620     11.44805         0.001035     -0.000369     -0.001003
      0.93185     -4.99351      8.32223         0.001458     -0.001604      0.001748
      2.13290      0.27949      3.35375        -0.000223      0.001844     -0.002387
      4.97949      1.87887      6.45451         0.000862     -0.001040      0.000420
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29794567 eV

  ML energy  without entropy=     -320.29794567  ML energy(sigma->0) =     -320.29794567

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.79907686 E(eV): -.32029795E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1623  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59891   -14.44265   -11.76860    -0.03572    -0.30912     0.09827
  in kB     -27.07989   -28.76007   -23.43516    -0.07113    -0.61557     0.19568
  external pressure =      -26.43 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.42 kB
  Total+kin.   -27.080     -28.760     -23.435      -0.071      -0.616       0.196
  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)
 -----------------------------------------------------------------------------------
      2.16024      0.27505      6.58026         0.000614     -0.000271      0.001630
     -4.31491      2.21631      9.07065        -0.004254     -0.003649     -0.000112
      0.88325     -1.60181      4.81861        -0.013141      0.010342     -0.001187
     -0.08574     -1.17125      5.11379        -0.002758      0.004144     -0.000787
      0.84360     -2.03615      3.81093        -0.003391      0.002434     -0.000268
      1.21605     -2.35999      5.53746        -0.004723      0.002123     -0.000087
     -1.08582      5.13096      4.81088        -0.000874      0.001655      0.000515
     -4.19406     -3.36536      7.80380        -0.001040      0.000744      0.000857
     -3.33226     -0.84840      7.90882         0.000154     -0.000058      0.000731
     -1.67836      0.10255      9.79493        -0.000122      0.001790     -0.000109
     -1.71614      1.33409      2.43974        -0.000685      0.000152      0.002345
     -1.66163      1.08148      7.33013        -0.000214     -0.000756     -0.001617
     -0.98525      1.85302      4.89154         0.009905     -0.005444      0.000041
     -0.79176      3.52132      6.94040        -0.000019     -0.000851     -0.001892
     -0.74188     -1.38251      7.78349         0.000498      0.000136      0.001510
     -0.51221     -1.06479     11.93172         0.000304     -0.000330     -0.001371
     -4.56618      1.44422      9.88160         0.000412     -0.006201      0.000449
      0.77647     -3.49725      7.71930        -0.001159     -0.001189      0.000851
      0.88183      5.52378      6.60054         0.000663     -0.000390     -0.001189
      0.81437      1.12868      3.04590         0.002808      0.002749     -0.010183
      0.87760     -1.86755      9.84239         0.002703      0.000170     -0.000424
      0.92489      1.47418      6.69975         0.002076      0.000698      0.009409
      1.56302     -4.91666      9.81169         0.001935     -0.000823      0.000647
      1.92066     -1.11096      7.55829         0.000735     -0.002812     -0.002588
      1.89511     -0.51056      4.84609        -0.008470      0.005384     -0.000418
     -2.11159      1.01353     12.22999         0.000485     -0.000486      0.000431
     -5.83022     -1.31993      7.22154        -0.000181      0.000338      0.000416
     -1.67360      5.98923      7.17434         0.001308     -0.002330      0.002822
      3.42015      1.21096      3.52947         0.001353     -0.001869      0.002351
      3.74628      0.88293      6.56271         0.000963     -0.001516     -0.001129
      4.57420      3.38055      6.99444        -0.000302     -0.000312     -0.000982
     -4.59913     -1.82560      8.15562        -0.000708      0.001307      0.001338
     -1.84724     -0.26684      8.21217         0.000235      0.000630      0.000424
     -1.84355     -0.32931     11.35789         0.000522      0.000257     -0.000939
     -0.64279      5.02625      6.36300         0.000890     -0.000677      0.000031
     -0.58335      1.96376      6.47568         0.004829     -0.001994      0.002792
     -0.53924      1.97734      3.33777         0.004438     -0.000580     -0.002666
      0.73629     -1.94260      8.23343         0.001105     -0.001345     -0.000421
      0.77023     -1.94621     11.44803         0.001032     -0.000367     -0.001006
      0.93187     -4.99354      8.32226         0.001448     -0.001606      0.001747
      2.13290      0.27951      3.35371        -0.000231      0.001839     -0.002383
      4.97950      1.87885      6.45451         0.000856     -0.001038      0.000422
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29798510 eV

  ML energy  without entropy=     -320.29798510  ML energy(sigma->0) =     -320.29798510

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.80065330 E(eV): -.32029799E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1624  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59878   -14.44201   -11.76850    -0.03713    -0.30897     0.09787
  in kB     -27.07964   -28.75880   -23.43496    -0.07394    -0.61526     0.19490
  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.   -27.079     -28.759     -23.435      -0.074      -0.615       0.195
  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)
 -----------------------------------------------------------------------------------
      2.16025      0.27504      6.58029         0.000608     -0.000270      0.001628
     -4.31506      2.21617      9.07063        -0.004246     -0.003609     -0.000085
      0.88275     -1.60142      4.81857        -0.013067      0.010283     -0.001179
     -0.08615     -1.17062      5.11366        -0.002743      0.004114     -0.000774
      0.84309     -2.03579      3.81089        -0.003376      0.002425     -0.000268
      1.21533     -2.35967      5.53745        -0.004689      0.002109     -0.000092
     -1.08585      5.13101      4.81090        -0.000872      0.001652      0.000514
     -4.19409     -3.36534      7.80383        -0.001039      0.000745      0.000853
     -3.33226     -0.84840      7.90884         0.000152     -0.000057      0.000725
     -1.67836      0.10260      9.79493        -0.000127      0.001787     -0.000112
     -1.71616      1.33409      2.43980        -0.000687      0.000155      0.002345
     -1.66163      1.08146      7.33009        -0.000215     -0.000756     -0.001619
     -0.98498      1.85287      4.89154         0.009892     -0.005423      0.000041
     -0.79176      3.52129      6.94034        -0.000020     -0.000850     -0.001887
     -0.74187     -1.38250      7.78353         0.000498      0.000138      0.001503
     -0.51220     -1.06480     11.93168         0.000303     -0.000327     -0.001373
     -4.56616      1.44405      9.88161         0.000390     -0.006164      0.000456
      0.77644     -3.49728      7.71932        -0.001161     -0.001189      0.000851
      0.88185      5.52377      6.60051         0.000660     -0.000389     -0.001186
      0.81445      1.12875      3.04562         0.002801      0.002743     -0.010167
      0.87768     -1.86755      9.84238         0.002699      0.000175     -0.000426
      0.92495      1.47420      6.70000         0.002071      0.000697      0.009399
      1.56308     -4.91668      9.81171         0.001929     -0.000826      0.000647
      1.92068     -1.11103      7.55822         0.000733     -0.002812     -0.002591
      1.89487     -0.51041      4.84608        -0.008452      0.005376     -0.000418
     -2.11157      1.01352     12.23000         0.000480     -0.000486      0.000429
     -5.83023     -1.31992      7.22155        -0.000184      0.000339      0.000416
     -1.67356      5.98917      7.17442         0.001303     -0.002325      0.002816
      3.42019      1.21091      3.52953         0.001347     -0.001867      0.002347
      3.74630      0.88289      6.56268         0.000957     -0.001511     -0.001123
      4.57419      3.38054      6.99442        -0.000306     -0.000310     -0.000985
     -4.59914     -1.82558      8.15564        -0.000708      0.001308      0.001333
     -1.84723     -0.26683      8.21218         0.000232      0.000628      0.000415
     -1.84354     -0.32931     11.35788         0.000516      0.000257     -0.000943
     -0.64277      5.02624      6.36300         0.000885     -0.000677      0.000031
     -0.58328      1.96373      6.47572         0.004822     -0.001989      0.002786
     -0.53917      1.97733      3.33773         0.004431     -0.000575     -0.002663
      0.73631     -1.94262      8.23343         0.001101     -0.001345     -0.000425
      0.77024     -1.94621     11.44802         0.001029     -0.000364     -0.001008
      0.93190     -4.99356      8.32228         0.001439     -0.001607      0.001746
      2.13289      0.27954      3.35368        -0.000238      0.001833     -0.002380
      4.97952      1.87883      6.45452         0.000850     -0.001036      0.000423
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29802440 eV

  ML energy  without entropy=     -320.29802440  ML energy(sigma->0) =     -320.29802440

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.80222934 E(eV): -.32029802E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1625  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59866   -14.44138   -11.76842    -0.03854    -0.30882     0.09748
  in kB     -27.07941   -28.75754   -23.43479    -0.07674    -0.61497     0.19412
  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.   -27.079     -28.757     -23.435      -0.077      -0.615       0.194
  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)
 -----------------------------------------------------------------------------------
      2.16026      0.27504      6.58031         0.000603     -0.000269      0.001626
     -4.31522      2.21602      9.07062        -0.004237     -0.003570     -0.000059
      0.88226     -1.60103      4.81852        -0.012993      0.010225     -0.001171
     -0.08657     -1.16999      5.11353        -0.002727      0.004084     -0.000762
      0.84259     -2.03543      3.81085        -0.003361      0.002416     -0.000268
      1.21461     -2.35935      5.53744        -0.004656      0.002097     -0.000096
     -1.08587      5.13105      4.81091        -0.000870      0.001649      0.000512
     -4.19412     -3.36532      7.80385        -0.001037      0.000746      0.000848
     -3.33225     -0.84841      7.90886         0.000150     -0.000055      0.000718
     -1.67836      0.10265      9.79493        -0.000133      0.001783     -0.000116
     -1.71617      1.33409      2.43986        -0.000690      0.000159      0.002346
     -1.66164      1.08144      7.33004        -0.000216     -0.000755     -0.001621
     -0.98472      1.85272      4.89154         0.009879     -0.005402      0.000040
     -0.79176      3.52127      6.94029        -0.000021     -0.000848     -0.001882
     -0.74186     -1.38250      7.78357         0.000497      0.000139      0.001496
     -0.51219     -1.06481     11.93165         0.000302     -0.000324     -0.001376
     -4.56614      1.44387      9.88162         0.000367     -0.006126      0.000464
      0.77641     -3.49731      7.71935        -0.001162     -0.001189      0.000851
      0.88187      5.52376      6.60047         0.000657     -0.000389     -0.001183
      0.81452      1.12883      3.04535         0.002793      0.002737     -0.010151
      0.87775     -1.86755      9.84237         0.002696      0.000179     -0.000428
      0.92501      1.47422      6.70026         0.002066      0.000695      0.009387
      1.56313     -4.91670      9.81173         0.001923     -0.000828      0.000646
      1.92070     -1.11111      7.55815         0.000731     -0.002813     -0.002593
      1.89464     -0.51026      4.84606        -0.008434      0.005368     -0.000417
     -2.11156      1.01350     12.23001         0.000476     -0.000486      0.000428
     -5.83023     -1.31991      7.22156        -0.000186      0.000339      0.000415
     -1.67353      5.98910      7.17449         0.001298     -0.002321      0.002811
      3.42022      1.21086      3.52960         0.001340     -0.001866      0.002344
      3.74633      0.88285      6.56265         0.000952     -0.001506     -0.001118
      4.57418      3.38053      6.99439        -0.000309     -0.000308     -0.000987
     -4.59915     -1.82556      8.15566        -0.000709      0.001308      0.001328
     -1.84723     -0.26682      8.21219         0.000229      0.000626      0.000406
     -1.84354     -0.32930     11.35786         0.000511      0.000257     -0.000946
     -0.64276      5.02623      6.36300         0.000880     -0.000677      0.000030
     -0.58320      1.96370      6.47576         0.004815     -0.001983      0.002780
     -0.53910      1.97732      3.33769         0.004424     -0.000569     -0.002660
      0.73632     -1.94264      8.23342         0.001097     -0.001346     -0.000429
      0.77026     -1.94622     11.44800         0.001026     -0.000362     -0.001010
      0.93192     -4.99358      8.32231         0.001429     -0.001609      0.001745
      2.13289      0.27957      3.35364        -0.000244      0.001828     -0.002377
      4.97953      1.87882      6.45453         0.000843     -0.001034      0.000424
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29806357 eV

  ML energy  without entropy=     -320.29806357  ML energy(sigma->0) =     -320.29806357

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.80380498 E(eV): -.32029806E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1626  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59854   -14.44075   -11.76834    -0.03995    -0.30867     0.09709
  in kB     -27.07917   -28.75627   -23.43463    -0.07955    -0.61466     0.19334
  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.   -27.079     -28.756     -23.435      -0.080      -0.615       0.193
  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)
 -----------------------------------------------------------------------------------
      2.16028      0.27504      6.58034         0.000597     -0.000269      0.001623
     -4.31537      2.21588      9.07061        -0.004229     -0.003530     -0.000032
      0.88177     -1.60064      4.81848        -0.012920      0.010167     -0.001162
     -0.08698     -1.16936      5.11340        -0.002711      0.004055     -0.000749
      0.84208     -2.03507      3.81081        -0.003346      0.002407     -0.000268
      1.21389     -2.35903      5.53744        -0.004623      0.002083     -0.000100
     -1.08589      5.13110      4.81093        -0.000868      0.001646      0.000510
     -4.19414     -3.36530      7.80388        -0.001035      0.000746      0.000844
     -3.33225     -0.84841      7.90888         0.000147     -0.000053      0.000711
     -1.67836      0.10270      9.79493        -0.000138      0.001779     -0.000119
     -1.71619      1.33410      2.43993        -0.000692      0.000162      0.002346
     -1.66164      1.08142      7.33000        -0.000217     -0.000754     -0.001623
     -0.98445      1.85257      4.89154         0.009866     -0.005380      0.000039
     -0.79176      3.52125      6.94024        -0.000022     -0.000846     -0.001877
     -0.74184     -1.38250      7.78361         0.000496      0.000140      0.001490
     -0.51218     -1.06482     11.93161         0.000301     -0.000321     -0.001378
     -4.56613      1.44370      9.88163         0.000345     -0.006088      0.000472
      0.77638     -3.49735      7.71937        -0.001164     -0.001190      0.000851
      0.88189      5.52375      6.60044         0.000654     -0.000389     -0.001180
      0.81460      1.12890      3.04507         0.002786      0.002731     -0.010134
      0.87782     -1.86754      9.84236         0.002693      0.000183     -0.000430
      0.92506      1.47424      6.70051         0.002061      0.000694      0.009376
      1.56318     -4.91672      9.81174         0.001917     -0.000831      0.000646
      1.92072     -1.11119      7.55808         0.000729     -0.002813     -0.002595
      1.89441     -0.51012      4.84605        -0.008415      0.005360     -0.000417
     -2.11155      1.01349     12.23002         0.000471     -0.000486      0.000426
     -5.83024     -1.31990      7.22157        -0.000188      0.000339      0.000415
     -1.67349      5.98904      7.17457         0.001293     -0.002318      0.002805
      3.42026      1.21081      3.52966         0.001333     -0.001864      0.002341
      3.74636      0.88281      6.56262         0.000946     -0.001501     -0.001112
      4.57417      3.38052      6.99437        -0.000312     -0.000306     -0.000989
     -4.59916     -1.82554      8.15568        -0.000710      0.001308      0.001324
     -1.84723     -0.26681      8.21220         0.000226      0.000624      0.000397
     -1.84353     -0.32930     11.35785         0.000505      0.000256     -0.000949
     -0.64274      5.02621      6.36300         0.000875     -0.000676      0.000030
     -0.58313      1.96367      6.47581         0.004808     -0.001978      0.002774
     -0.53903      1.97731      3.33765         0.004417     -0.000563     -0.002657
      0.73634     -1.94266      8.23342         0.001094     -0.001346     -0.000432
      0.77028     -1.94623     11.44799         0.001024     -0.000359     -0.001013
      0.93194     -4.99361      8.32234         0.001420     -0.001610      0.001744
      2.13289      0.27960      3.35360        -0.000251      0.001823     -0.002373
      4.97955      1.87880      6.45453         0.000837     -0.001032      0.000425
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29810261 eV

  ML energy  without entropy=     -320.29810261  ML energy(sigma->0) =     -320.29810261

      MLFF:  cpu time      0.0099: real time      0.0150
     LOOP+:  cpu time      0.0099: real time      0.0150

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.80538021 E(eV): -.32029810E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1627  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59843   -14.44011   -11.76827    -0.04136    -0.30851     0.09670
  in kB     -27.07895   -28.75501   -23.43449    -0.08235    -0.61434     0.19255
  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.   -27.079     -28.755     -23.434      -0.082      -0.614       0.193
  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)
 -----------------------------------------------------------------------------------
      2.16029      0.27503      6.58037         0.000592     -0.000268      0.001621
     -4.31553      2.21574      9.07060        -0.004221     -0.003490     -0.000006
      0.88127     -1.60026      4.81843        -0.012846      0.010109     -0.001153
     -0.08739     -1.16873      5.11328        -0.002695      0.004025     -0.000736
      0.84158     -2.03471      3.81077        -0.003332      0.002398     -0.000267
      1.21318     -2.35871      5.53743        -0.004589      0.002069     -0.000105
     -1.08592      5.13114      4.81094        -0.000867      0.001643      0.000509
     -4.19417     -3.36528      7.80390        -0.001033      0.000747      0.000839
     -3.33224     -0.84841      7.90891         0.000145     -0.000051      0.000705
     -1.67837      0.10275      9.79492        -0.000143      0.001776     -0.000123
     -1.71621      1.33410      2.43999        -0.000694      0.000165      0.002346
     -1.66165      1.08140      7.32996        -0.000218     -0.000754     -0.001625
     -0.98417      1.85242      4.89154         0.009853     -0.005358      0.000038
     -0.79177      3.52122      6.94019        -0.000023     -0.000844     -0.001872
     -0.74183     -1.38249      7.78366         0.000496      0.000141      0.001483
     -0.51217     -1.06483     11.93157         0.000299     -0.000318     -0.001380
     -4.56611      1.44352      9.88164         0.000322     -0.006050      0.000480
      0.77635     -3.49738      7.71939        -0.001165     -0.001190      0.000852
      0.88190      5.52373      6.60041         0.000651     -0.000389     -0.001177
      0.81468      1.12898      3.04479         0.002778      0.002725     -0.010117
      0.87790     -1.86754      9.84235         0.002689      0.000187     -0.000432
      0.92512      1.47426      6.70077         0.002055      0.000692      0.009363
      1.56324     -4.91675      9.81176         0.001911     -0.000833      0.000645
      1.92074     -1.11126      7.55801         0.000726     -0.002813     -0.002596
      1.89418     -0.50997      4.84604        -0.008397      0.005351     -0.000416
     -2.11153      1.01348     12.23004         0.000467     -0.000486      0.000424
     -5.83024     -1.31989      7.22159        -0.000190      0.000340      0.000415
     -1.67346      5.98898      7.17465         0.001288     -0.002314      0.002799
      3.42030      1.21076      3.52973         0.001327     -0.001862      0.002337
      3.74639      0.88276      6.56259         0.000941     -0.001496     -0.001106
      4.57417      3.38051      6.99434        -0.000316     -0.000304     -0.000991
     -4.59918     -1.82552      8.15571        -0.000710      0.001308      0.001319
     -1.84722     -0.26680      8.21220         0.000223      0.000623      0.000388
     -1.84352     -0.32929     11.35784         0.000500      0.000256     -0.000953
     -0.64273      5.02620      6.36300         0.000870     -0.000676      0.000030
     -0.58305      1.96364      6.47585         0.004800     -0.001973      0.002767
     -0.53896      1.97730      3.33760         0.004410     -0.000557     -0.002654
      0.73636     -1.94268      8.23341         0.001090     -0.001346     -0.000435
      0.77029     -1.94623     11.44797         0.001021     -0.000357     -0.001015
      0.93197     -4.99363      8.32236         0.001410     -0.001612      0.001742
      2.13288      0.27963      3.35356        -0.000258      0.001817     -0.002369
      4.97956      1.87878      6.45454         0.000831     -0.001030      0.000426
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29814152 eV

  ML energy  without entropy=     -320.29814152  ML energy(sigma->0) =     -320.29814152

      MLFF:  cpu time      0.0098: real time      0.0188
     LOOP+:  cpu time      0.0098: real time      0.0188

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.80695504 E(eV): -.32029814E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1628  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59833   -14.43948   -11.76821    -0.04276    -0.30835     0.09630
  in kB     -27.07874   -28.75375   -23.43438    -0.08516    -0.61403     0.19177
  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.   -27.079     -28.754     -23.434      -0.085      -0.614       0.192
  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)
 -----------------------------------------------------------------------------------
      2.16030      0.27503      6.58039         0.000586     -0.000268      0.001619
     -4.31568      2.21560      9.07059        -0.004212     -0.003450      0.000020
      0.88078     -1.59987      4.81839        -0.012773      0.010052     -0.001145
     -0.08781     -1.16811      5.11315        -0.002679      0.003996     -0.000724
      0.84107     -2.03435      3.81073        -0.003317      0.002389     -0.000267
      1.21246     -2.35839      5.53742        -0.004555      0.002055     -0.000109
     -1.08594      5.13119      4.81096        -0.000865      0.001639      0.000507
     -4.19420     -3.36526      7.80392        -0.001031      0.000747      0.000834
     -3.33224     -0.84841      7.90893         0.000143     -0.000049      0.000698
     -1.67837      0.10280      9.79492        -0.000149      0.001772     -0.000126
     -1.71623      1.33410      2.44005        -0.000696      0.000167      0.002345
     -1.66165      1.08138      7.32991        -0.000218     -0.000753     -0.001627
     -0.98390      1.85227      4.89154         0.009839     -0.005336      0.000036
     -0.79177      3.52120      6.94014        -0.000025     -0.000842     -0.001866
     -0.74182     -1.38249      7.78370         0.000495      0.000141      0.001477
     -0.51216     -1.06484     11.93154         0.000298     -0.000315     -0.001383
     -4.56610      1.44335      9.88166         0.000300     -0.006012      0.000488
      0.77632     -3.49741      7.71942        -0.001166     -0.001190      0.000852
      0.88192      5.52372      6.60037         0.000648     -0.000389     -0.001174
      0.81476      1.12905      3.04451         0.002769      0.002719     -0.010100
      0.87797     -1.86753      9.84234         0.002686      0.000190     -0.000434
      0.92518      1.47427      6.70103         0.002050      0.000690      0.009351
      1.56329     -4.91677      9.81178         0.001905     -0.000835      0.000644
      1.92076     -1.11134      7.55794         0.000724     -0.002813     -0.002598
      1.89394     -0.50982      4.84603        -0.008378      0.005342     -0.000415
     -2.11152      1.01346     12.23005         0.000462     -0.000487      0.000423
     -5.83025     -1.31988      7.22160        -0.000193      0.000340      0.000415
     -1.67342      5.98891      7.17473         0.001284     -0.002310      0.002793
      3.42034      1.21071      3.52979         0.001320     -0.001860      0.002334
      3.74641      0.88272      6.56255         0.000936     -0.001491     -0.001101
      4.57416      3.38050      6.99431        -0.000319     -0.000302     -0.000993
     -4.59919     -1.82550      8.15573        -0.000710      0.001308      0.001314
     -1.84722     -0.26679      8.21221         0.000220      0.000621      0.000380
     -1.84351     -0.32929     11.35782         0.000495      0.000256     -0.000956
     -0.64271      5.02619      6.36301         0.000865     -0.000676      0.000030
     -0.58297      1.96361      6.47589         0.004793     -0.001967      0.002761
     -0.53889      1.97729      3.33756         0.004402     -0.000551     -0.002651
      0.73638     -1.94270      8.23340         0.001086     -0.001346     -0.000438
      0.77031     -1.94624     11.44796         0.001018     -0.000355     -0.001018
      0.93199     -4.99366      8.32239         0.001401     -0.001613      0.001741
      2.13288      0.27966      3.35353        -0.000265      0.001811     -0.002366
      4.97957      1.87877      6.45454         0.000825     -0.001028      0.000427
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29818030 eV

  ML energy  without entropy=     -320.29818030  ML energy(sigma->0) =     -320.29818030

      MLFF:  cpu time      0.0109: real time      0.0123
     LOOP+:  cpu time      0.0109: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.80852947 E(eV): -.32029818E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1629  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59823   -14.43885   -11.76817    -0.04417    -0.30819     0.09591
  in kB     -27.07854   -28.75250   -23.43429    -0.08796    -0.61371     0.19098
  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.   -27.078     -28.752     -23.434      -0.088      -0.614       0.191
  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)
 -----------------------------------------------------------------------------------
      2.16031      0.27502      6.58042         0.000580     -0.000267      0.001617
     -4.31584      2.21546      9.07058        -0.004204     -0.003411      0.000045
      0.88029     -1.59948      4.81835        -0.012698      0.009994     -0.001136
     -0.08822     -1.16748      5.11303        -0.002663      0.003966     -0.000712
      0.84057     -2.03399      3.81070        -0.003303      0.002379     -0.000267
      1.21175     -2.35807      5.53741        -0.004521      0.002041     -0.000114
     -1.08597      5.13124      4.81097        -0.000863      0.001636      0.000505
     -4.19423     -3.36524      7.80395        -0.001028      0.000747      0.000829
     -3.33223     -0.84841      7.90895         0.000141     -0.000047      0.000692
     -1.67837      0.10285      9.79492        -0.000154      0.001768     -0.000129
     -1.71625      1.33411      2.44012        -0.000697      0.000170      0.002345
     -1.66166      1.08136      7.32987        -0.000219     -0.000753     -0.001629
     -0.98363      1.85212      4.89154         0.009825     -0.005313      0.000034
     -0.79177      3.52118      6.94008        -0.000026     -0.000839     -0.001860
     -0.74180     -1.38248      7.78374         0.000494      0.000142      0.001471
     -0.51215     -1.06485     11.93150         0.000297     -0.000312     -0.001385
     -4.56608      1.44318      9.88167         0.000278     -0.005973      0.000497
      0.77628     -3.49744      7.71944        -0.001168     -0.001190      0.000852
      0.88194      5.52371      6.60034         0.000645     -0.000389     -0.001171
      0.81483      1.12913      3.04423         0.002761      0.002713     -0.010082
      0.87805     -1.86753      9.84233         0.002683      0.000194     -0.000435
      0.92524      1.47429      6.70129         0.002044      0.000688      0.009337
      1.56334     -4.91679      9.81180         0.001899     -0.000838      0.000644
      1.92078     -1.11142      7.55787         0.000721     -0.002812     -0.002600
      1.89371     -0.50967      4.84602        -0.008359      0.005334     -0.000414
     -2.11151      1.01345     12.23006         0.000458     -0.000487      0.000421
     -5.83025     -1.31987      7.22161        -0.000195      0.000340      0.000415
     -1.67338      5.98885      7.17480         0.001279     -0.002306      0.002786
      3.42038      1.21066      3.52986         0.001313     -0.001858      0.002330
      3.74644      0.88268      6.56252         0.000930     -0.001486     -0.001095
      4.57415      3.38049      6.99429        -0.000322     -0.000300     -0.000995
     -4.59920     -1.82548      8.15575        -0.000710      0.001309      0.001309
     -1.84721     -0.26678      8.21222         0.000217      0.000620      0.000371
     -1.84350     -0.32929     11.35781         0.000490      0.000255     -0.000959
     -0.64270      5.02618      6.36301         0.000860     -0.000675      0.000029
     -0.58290      1.96357      6.47594         0.004785     -0.001961      0.002754
     -0.53882      1.97728      3.33752         0.004395     -0.000544     -0.002647
      0.73639     -1.94272      8.23340         0.001083     -0.001347     -0.000440
      0.77033     -1.94624     11.44794         0.001015     -0.000353     -0.001020
      0.93201     -4.99368      8.32242         0.001392     -0.001614      0.001740
      2.13288      0.27969      3.35349        -0.000271      0.001805     -0.002362
      4.97959      1.87875      6.45455         0.000819     -0.001026      0.000428
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29821895 eV

  ML energy  without entropy=     -320.29821895  ML energy(sigma->0) =     -320.29821895

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.81010349 E(eV): -.32029822E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1630  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59813   -14.43823   -11.76814    -0.04557    -0.30803     0.09551
  in kB     -27.07835   -28.75125   -23.43423    -0.09075    -0.61338     0.19019
  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.   -27.078     -28.751     -23.434      -0.091      -0.613       0.190
  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)
 -----------------------------------------------------------------------------------
      2.16032      0.27502      6.58045         0.000574     -0.000266      0.001614
     -4.31600      2.21532      9.07057        -0.004195     -0.003372      0.000070
      0.87980     -1.59909      4.81830        -0.012624      0.009936     -0.001127
     -0.08863     -1.16686      5.11291        -0.002648      0.003937     -0.000700
      0.84006     -2.03362      3.81066        -0.003289      0.002370     -0.000267
      1.21104     -2.35775      5.53740        -0.004488      0.002028     -0.000118
     -1.08599      5.13128      4.81098        -0.000861      0.001632      0.000504
     -4.19426     -3.36522      7.80397        -0.001026      0.000748      0.000824
     -3.33223     -0.84841      7.90897         0.000139     -0.000045      0.000686
     -1.67837      0.10290      9.79492        -0.000159      0.001765     -0.000132
     -1.71626      1.33411      2.44018        -0.000699      0.000173      0.002344
     -1.66166      1.08133      7.32982        -0.000219     -0.000752     -0.001632
     -0.98336      1.85197      4.89155         0.009811     -0.005290      0.000032
     -0.79177      3.52115      6.94003        -0.000028     -0.000837     -0.001853
     -0.74179     -1.38248      7.78378         0.000493      0.000142      0.001465
     -0.51215     -1.06486     11.93146         0.000295     -0.000309     -0.001387
     -4.56607      1.44300      9.88168         0.000256     -0.005934      0.000505
      0.77625     -3.49748      7.71946        -0.001169     -0.001190      0.000852
      0.88196      5.52370      6.60031         0.000641     -0.000389     -0.001168
      0.81491      1.12921      3.04394         0.002753      0.002706     -0.010063
      0.87812     -1.86753      9.84232         0.002680      0.000197     -0.000437
      0.92529      1.47431      6.70155         0.002039      0.000686      0.009323
      1.56340     -4.91681      9.81181         0.001892     -0.000840      0.000643
      1.92081     -1.11149      7.55780         0.000719     -0.002812     -0.002601
      1.89348     -0.50952      4.84601        -0.008339      0.005325     -0.000413
     -2.11149      1.01344     12.23007         0.000453     -0.000487      0.000419
     -5.83025     -1.31987      7.22162        -0.000197      0.000340      0.000415
     -1.67335      5.98878      7.17488         0.001274     -0.002302      0.002780
      3.42041      1.21061      3.52992         0.001306     -0.001856      0.002327
      3.74647      0.88264      6.56249         0.000925     -0.001481     -0.001089
      4.57414      3.38048      6.99426        -0.000325     -0.000298     -0.000996
     -4.59921     -1.82546      8.15577        -0.000711      0.001309      0.001305
     -1.84721     -0.26677      8.21223         0.000213      0.000618      0.000362
     -1.84349     -0.32928     11.35779         0.000484      0.000255     -0.000962
     -0.64269      5.02617      6.36301         0.000855     -0.000675      0.000029
     -0.58282      1.96354      6.47598         0.004776     -0.001955      0.002748
     -0.53875      1.97727      3.33748         0.004387     -0.000538     -0.002644
      0.73641     -1.94274      8.23339         0.001079     -0.001347     -0.000443
      0.77034     -1.94625     11.44793         0.001012     -0.000351     -0.001022
      0.93204     -4.99371      8.32245         0.001383     -0.001615      0.001738
      2.13288      0.27972      3.35345        -0.000278      0.001799     -0.002358
      4.97960      1.87873      6.45456         0.000813     -0.001024      0.000429
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29825746 eV

  ML energy  without entropy=     -320.29825746  ML energy(sigma->0) =     -320.29825746

      MLFF:  cpu time      0.0112: real time      0.0119
     LOOP+:  cpu time      0.0112: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.81167711 E(eV): -.32029826E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1631  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59804   -14.43760   -11.76812    -0.04698    -0.30786     0.09511
  in kB     -27.07817   -28.75001   -23.43419    -0.09354    -0.61306     0.18941
  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.   -27.078     -28.750     -23.434      -0.094      -0.613       0.189
  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)
 -----------------------------------------------------------------------------------
      2.16033      0.27501      6.58047         0.000568     -0.000266      0.001612
     -4.31616      2.21518      9.07056        -0.004186     -0.003333      0.000095
      0.87931     -1.59871      4.81826        -0.012549      0.009877     -0.001119
     -0.08905     -1.16623      5.11279        -0.002632      0.003908     -0.000689
      0.83955     -2.03326      3.81062        -0.003274      0.002361     -0.000266
      1.21033     -2.35743      5.53739        -0.004454      0.002014     -0.000123
     -1.08602      5.13133      4.81100        -0.000860      0.001629      0.000502
     -4.19429     -3.36520      7.80400        -0.001023      0.000748      0.000818
     -3.33222     -0.84842      7.90899         0.000137     -0.000043      0.000680
     -1.67838      0.10295      9.79491        -0.000164      0.001761     -0.000136
     -1.71628      1.33412      2.44025        -0.000700      0.000175      0.002343
     -1.66167      1.08131      7.32978        -0.000220     -0.000752     -0.001635
     -0.98308      1.85182      4.89155         0.009796     -0.005267      0.000030
     -0.79177      3.52113      6.93998        -0.000030     -0.000835     -0.001846
     -0.74177     -1.38248      7.78382         0.000492      0.000143      0.001459
     -0.51214     -1.06487     11.93142         0.000294     -0.000306     -0.001389
     -4.56606      1.44283      9.88169         0.000235     -0.005895      0.000513
      0.77622     -3.49751      7.71949        -0.001170     -0.001190      0.000852
      0.88198      5.52369      6.60027         0.000638     -0.000389     -0.001165
      0.81499      1.12928      3.04366         0.002745      0.002700     -0.010045
      0.87820     -1.86752      9.84230         0.002677      0.000201     -0.000439
      0.92535      1.47433      6.70181         0.002033      0.000684      0.009309
      1.56345     -4.91684      9.81183         0.001886     -0.000842      0.000643
      1.92083     -1.11157      7.55773         0.000716     -0.002811     -0.002603
      1.89324     -0.50937      4.84600        -0.008320      0.005316     -0.000412
     -2.11148      1.01342     12.23008         0.000449     -0.000487      0.000418
     -5.83026     -1.31986      7.22163        -0.000200      0.000340      0.000415
     -1.67331      5.98872      7.17496         0.001269     -0.002298      0.002774
      3.42045      1.21056      3.52999         0.001299     -0.001853      0.002323
      3.74649      0.88259      6.56246         0.000920     -0.001477     -0.001083
      4.57413      3.38048      6.99423        -0.000327     -0.000296     -0.000998
     -4.59922     -1.82544      8.15579        -0.000711      0.001309      0.001300
     -1.84721     -0.26676      8.21223         0.000210      0.000617      0.000354
     -1.84348     -0.32928     11.35778         0.000479      0.000254     -0.000965
     -0.64267      5.02616      6.36301         0.000851     -0.000675      0.000029
     -0.58275      1.96351      6.47603         0.004768     -0.001949      0.002741
     -0.53868      1.97726      3.33744         0.004379     -0.000532     -0.002641
      0.73643     -1.94276      8.23338         0.001076     -0.001347     -0.000445
      0.77036     -1.94626     11.44791         0.001010     -0.000349     -0.001024
      0.93206     -4.99373      8.32247         0.001374     -0.001617      0.001736
      2.13287      0.27975      3.35341        -0.000285      0.001793     -0.002354
      4.97962      1.87872      6.45456         0.000807     -0.001023      0.000430
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29829585 eV

  ML energy  without entropy=     -320.29829585  ML energy(sigma->0) =     -320.29829585

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.81325032 E(eV): -.32029830E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1632  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59796   -14.43698   -11.76810    -0.04838    -0.30770     0.09472
  in kB     -27.07801   -28.74877   -23.43416    -0.09633    -0.61273     0.18862
  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.   -27.078     -28.749     -23.434      -0.096      -0.613       0.189
  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)
 -----------------------------------------------------------------------------------
      2.16034      0.27501      6.58050         0.000562     -0.000266      0.001610
     -4.31631      2.21504      9.07056        -0.004177     -0.003295      0.000119
      0.87881     -1.59832      4.81821        -0.012475      0.009819     -0.001110
     -0.08946     -1.16561      5.11267        -0.002617      0.003879     -0.000677
      0.83905     -2.03290      3.81058        -0.003260      0.002352     -0.000266
      1.20962     -2.35711      5.53738        -0.004421      0.002001     -0.000127
     -1.08604      5.13137      4.81101        -0.000858      0.001625      0.000501
     -4.19432     -3.36518      7.80402        -0.001020      0.000749      0.000813
     -3.33222     -0.84842      7.90901         0.000134     -0.000041      0.000673
     -1.67838      0.10300      9.79491        -0.000170      0.001757     -0.000139
     -1.71630      1.33412      2.44031        -0.000702      0.000178      0.002342
     -1.66168      1.08129      7.32973        -0.000220     -0.000752     -0.001638
     -0.98281      1.85166      4.89155         0.009781     -0.005243      0.000029
     -0.79177      3.52110      6.93992        -0.000032     -0.000833     -0.001839
     -0.74176     -1.38247      7.78387         0.000491      0.000143      0.001453
     -0.51213     -1.06488     11.93138         0.000292     -0.000304     -0.001391
     -4.56604      1.44265      9.88170         0.000213     -0.005856      0.000522
      0.77619     -3.49754      7.71951        -0.001171     -0.001190      0.000852
      0.88200      5.52368      6.60024         0.000635     -0.000389     -0.001163
      0.81507      1.12936      3.04338         0.002736      0.002693     -0.010026
      0.87827     -1.86752      9.84229         0.002674      0.000204     -0.000440
      0.92541      1.47435      6.70207         0.002027      0.000682      0.009294
      1.56350     -4.91686      9.81185         0.001879     -0.000844      0.000642
      1.92085     -1.11165      7.55766         0.000713     -0.002810     -0.002604
      1.89300     -0.50922      4.84598        -0.008300      0.005308     -0.000411
     -2.11146      1.01341     12.23010         0.000444     -0.000488      0.000416
     -5.83026     -1.31985      7.22164        -0.000202      0.000340      0.000415
     -1.67327      5.98865      7.17504         0.001264     -0.002293      0.002768
      3.42049      1.21050      3.53005         0.001293     -0.001851      0.002319
      3.74652      0.88255      6.56243         0.000914     -0.001472     -0.001077
      4.57413      3.38047      6.99421        -0.000330     -0.000294     -0.000999
     -4.59923     -1.82542      8.15581        -0.000711      0.001309      0.001295
     -1.84720     -0.26675      8.21224         0.000207      0.000616      0.000346
     -1.84348     -0.32927     11.35776         0.000474      0.000253     -0.000968
     -0.64266      5.02615      6.36301         0.000846     -0.000674      0.000030
     -0.58267      1.96348      6.47607         0.004759     -0.001943      0.002734
     -0.53861      1.97725      3.33739         0.004371     -0.000526     -0.002638
      0.73645     -1.94278      8.23338         0.001073     -0.001347     -0.000447
      0.77038     -1.94626     11.44789         0.001007     -0.000347     -0.001026
      0.93208     -4.99376      8.32250         0.001364     -0.001618      0.001734
      2.13287      0.27978      3.35338        -0.000292      0.001787     -0.002350
      4.97963      1.87870      6.45457         0.000801     -0.001021      0.000432
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29833409 eV

  ML energy  without entropy=     -320.29833409  ML energy(sigma->0) =     -320.29833409

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.81482314 E(eV): -.32029833E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1633  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59788   -14.43636   -11.76811    -0.04977    -0.30753     0.09432
  in kB     -27.07785   -28.74754   -23.43416    -0.09912    -0.61240     0.18783
  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.   -27.078     -28.747     -23.434      -0.099      -0.612       0.188
  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)
 -----------------------------------------------------------------------------------
      2.16035      0.27501      6.58053         0.000556     -0.000265      0.001607
     -4.31647      2.21491      9.07055        -0.004168     -0.003257      0.000143
      0.87832     -1.59793      4.81817        -0.012401      0.009761     -0.001102
     -0.08987     -1.16499      5.11255        -0.002601      0.003850     -0.000665
      0.83854     -2.03253      3.81054        -0.003246      0.002343     -0.000265
      1.20891     -2.35679      5.53737        -0.004388      0.001987     -0.000131
     -1.08606      5.13142      4.81103        -0.000856      0.001621      0.000500
     -4.19435     -3.36515      7.80404        -0.001016      0.000750      0.000807
     -3.33222     -0.84842      7.90903         0.000132     -0.000039      0.000667
     -1.67838      0.10305      9.79491        -0.000175      0.001754     -0.000142
     -1.71632      1.33412      2.44038        -0.000703      0.000180      0.002340
     -1.66168      1.08127      7.32969        -0.000221     -0.000751     -0.001641
     -0.98253      1.85151      4.89155         0.009766     -0.005220      0.000027
     -0.79177      3.52108      6.93987        -0.000034     -0.000831     -0.001832
     -0.74175     -1.38247      7.78391         0.000490      0.000143      0.001447
     -0.51212     -1.06489     11.93135         0.000291     -0.000301     -0.001393
     -4.56603      1.44248      9.88172         0.000192     -0.005816      0.000530
      0.77616     -3.49757      7.71953        -0.001172     -0.001190      0.000852
      0.88202      5.52367      6.60021         0.000633     -0.000389     -0.001160
      0.81515      1.12944      3.04309         0.002728      0.002687     -0.010006
      0.87835     -1.86751      9.84228         0.002671      0.000206     -0.000441
      0.92547      1.47437      6.70233         0.002021      0.000680      0.009278
      1.56356     -4.91688      9.81187         0.001873     -0.000846      0.000641
      1.92087     -1.11173      7.55758         0.000711     -0.002809     -0.002605
      1.89277     -0.50907      4.84597        -0.008279      0.005299     -0.000410
     -2.11145      1.01340     12.23011         0.000440     -0.000488      0.000415
     -5.83027     -1.31984      7.22166        -0.000204      0.000340      0.000415
     -1.67324      5.98859      7.17512         0.001260     -0.002289      0.002762
      3.42053      1.21045      3.53012         0.001286     -0.001848      0.002315
      3.74655      0.88251      6.56240         0.000909     -0.001467     -0.001072
      4.57412      3.38046      6.99418        -0.000333     -0.000292     -0.001000
     -4.59924     -1.82540      8.15583        -0.000711      0.001309      0.001290
     -1.84720     -0.26674      8.21225         0.000204      0.000614      0.000337
     -1.84347     -0.32927     11.35775         0.000468      0.000253     -0.000971
     -0.64264      5.02614      6.36301         0.000841     -0.000674      0.000030
     -0.58259      1.96345      6.47612         0.004750     -0.001936      0.002726
     -0.53854      1.97725      3.33735         0.004363     -0.000519     -0.002635
      0.73646     -1.94281      8.23337         0.001070     -0.001348     -0.000450
      0.77039     -1.94627     11.44788         0.001004     -0.000345     -0.001028
      0.93211     -4.99378      8.32253         0.001355     -0.001619      0.001732
      2.13287      0.27980      3.35334        -0.000299      0.001781     -0.002346
      4.97964      1.87868      6.45458         0.000795     -0.001019      0.000433
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29837221 eV

  ML energy  without entropy=     -320.29837221  ML energy(sigma->0) =     -320.29837221

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.81639556 E(eV): -.32029837E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1634  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59781   -14.43575   -11.76812    -0.05117    -0.30737     0.09393
  in kB     -27.07770   -28.74631   -23.43419    -0.10190    -0.61207     0.18704
  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.   -27.078     -28.746     -23.434      -0.102      -0.612       0.187
  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)
 -----------------------------------------------------------------------------------
      2.16036      0.27500      6.58056         0.000550     -0.000265      0.001605
     -4.31663      2.21477      9.07055        -0.004159     -0.003219      0.000167
      0.87783     -1.59755      4.81812        -0.012327      0.009703     -0.001094
     -0.09029     -1.16437      5.11243        -0.002585      0.003821     -0.000654
      0.83803     -2.03217      3.81050        -0.003231      0.002333     -0.000265
      1.20820     -2.35647      5.53735        -0.004355      0.001974     -0.000135
     -1.08609      5.13147      4.81104        -0.000854      0.001618      0.000498
     -4.19437     -3.36513      7.80407        -0.001013      0.000750      0.000801
     -3.33221     -0.84842      7.90905         0.000130     -0.000037      0.000661
     -1.67839      0.10310      9.79490        -0.000180      0.001750     -0.000146
     -1.71634      1.33413      2.44044        -0.000704      0.000183      0.002339
     -1.66169      1.08125      7.32964        -0.000221     -0.000751     -0.001644
     -0.98225      1.85136      4.89155         0.009750     -0.005196      0.000026
     -0.79177      3.52106      6.93982        -0.000036     -0.000829     -0.001824
     -0.74173     -1.38247      7.78395         0.000488      0.000143      0.001441
     -0.51211     -1.06490     11.93131         0.000290     -0.000298     -0.001395
     -4.56602      1.44231      9.88173         0.000170     -0.005776      0.000539
      0.77612     -3.49761      7.71956        -0.001174     -0.001190      0.000852
      0.88203      5.52366      6.60017         0.000630     -0.000389     -0.001158
      0.81523      1.12951      3.04281         0.002720      0.002680     -0.009986
      0.87842     -1.86751      9.84227         0.002667      0.000209     -0.000443
      0.92553      1.47439      6.70260         0.002014      0.000677      0.009262
      1.56361     -4.91690      9.81189         0.001866     -0.000848      0.000641
      1.92089     -1.11181      7.55751         0.000708     -0.002808     -0.002606
      1.89253     -0.50892      4.84596        -0.008258      0.005290     -0.000409
     -2.11144      1.01338     12.23012         0.000435     -0.000488      0.000413
     -5.83027     -1.31983      7.22167        -0.000206      0.000340      0.000415
     -1.67320      5.98852      7.17520         0.001255     -0.002285      0.002755
      3.42056      1.21040      3.53018         0.001279     -0.001846      0.002311
      3.74658      0.88247      6.56236         0.000904     -0.001463     -0.001065
      4.57411      3.38045      6.99415        -0.000335     -0.000290     -0.001001
     -4.59925     -1.82538      8.15586        -0.000711      0.001308      0.001285
     -1.84720     -0.26673      8.21225         0.000201      0.000613      0.000329
     -1.84346     -0.32927     11.35773         0.000463      0.000252     -0.000974
     -0.64263      5.02613      6.36301         0.000836     -0.000673      0.000030
     -0.58252      1.96342      6.47616         0.004741     -0.001929      0.002719
     -0.53847      1.97724      3.33731         0.004355     -0.000513     -0.002632
      0.73648     -1.94283      8.23337         0.001066     -0.001348     -0.000452
      0.77041     -1.94627     11.44786         0.001001     -0.000344     -0.001030
      0.93213     -4.99381      8.32256         0.001346     -0.001620      0.001730
      2.13286      0.27983      3.35330        -0.000306      0.001775     -0.002342
      4.97966      1.87867      6.45458         0.000789     -0.001017      0.000434
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29841019 eV

  ML energy  without entropy=     -320.29841019  ML energy(sigma->0) =     -320.29841019

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.81796758 E(eV): -.32029841E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1635  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59760   -14.43488   -11.76786    -0.05275    -0.30744     0.09370
  in kB     -27.07729   -28.74460   -23.43367    -0.10504    -0.61222     0.18659
  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.   -27.077     -28.744     -23.434      -0.105      -0.612       0.187
  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)
 -----------------------------------------------------------------------------------
      2.16037      0.27500      6.58058         0.000543     -0.000264      0.001602
     -4.31679      2.21463      9.07054        -0.004149     -0.003181      0.000190
      0.87734     -1.59716      4.81808        -0.012253      0.009646     -0.001086
     -0.09070     -1.16375      5.11231        -0.002573      0.003795     -0.000638
      0.83753     -2.03180      3.81046        -0.003216      0.002324     -0.000265
      1.20750     -2.35616      5.53734        -0.004322      0.001960     -0.000139
     -1.08611      5.13151      4.81106        -0.000852      0.001613      0.000497
     -4.19440     -3.36511      7.80409        -0.001009      0.000751      0.000796
     -3.33221     -0.84842      7.90907         0.000128     -0.000035      0.000655
     -1.67839      0.10315      9.79490        -0.000185      0.001747     -0.000149
     -1.71636      1.33413      2.44051        -0.000706      0.000185      0.002337
     -1.66169      1.08123      7.32960        -0.000222     -0.000751     -0.001647
     -0.98197      1.85121      4.89155         0.009791     -0.005250      0.000108
     -0.79177      3.52103      6.93977        -0.000034     -0.000829     -0.001821
     -0.74172     -1.38246      7.78399         0.000487      0.000143      0.001436
     -0.51210     -1.06490     11.93127         0.000288     -0.000296     -0.001397
     -4.56601      1.44213      9.88174         0.000149     -0.005736      0.000548
      0.77609     -3.49764      7.71958        -0.001175     -0.001190      0.000852
      0.88205      5.52365      6.60014         0.000627     -0.000389     -0.001155
      0.81531      1.12959      3.04252         0.002711      0.002673     -0.009965
      0.87850     -1.86750      9.84226         0.002664      0.000212     -0.000444
      0.92558      1.47441      6.70286         0.002008      0.000675      0.009245
      1.56367     -4.91693      9.81190         0.001860     -0.000850      0.000640
      1.92091     -1.11189      7.55744         0.000706     -0.002806     -0.002607
      1.89229     -0.50877      4.84595        -0.008237      0.005280     -0.000408
     -2.11142      1.01337     12.23013         0.000431     -0.000489      0.000412
     -5.83028     -1.31982      7.22168        -0.000209      0.000339      0.000415
     -1.67316      5.98846      7.17528         0.001250     -0.002280      0.002749
      3.42060      1.21035      3.53025         0.001272     -0.001843      0.002307
      3.74660      0.88242      6.56233         0.000898     -0.001458     -0.001059
      4.57410      3.38044      6.99412        -0.000338     -0.000289     -0.001003
     -4.59926     -1.82536      8.15588        -0.000711      0.001308      0.001280
     -1.84719     -0.26672      8.21226         0.000199      0.000612      0.000321
     -1.84345     -0.32926     11.35772         0.000458      0.000252     -0.000977
     -0.64262      5.02612      6.36301         0.000832     -0.000673      0.000030
     -0.58244      1.96338      6.47620         0.004732     -0.001922      0.002711
     -0.53840      1.97723      3.33727         0.004346     -0.000506     -0.002630
      0.73650     -1.94285      8.23336         0.001063     -0.001348     -0.000454
      0.77043     -1.94628     11.44785         0.000941     -0.000263     -0.001114
      0.93215     -4.99384      8.32259         0.001337     -0.001621      0.001728
      2.13286      0.27986      3.35326        -0.000313      0.001769     -0.002338
      4.97967      1.87865      6.45459         0.000783     -0.001015      0.000436
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29844805 eV

  ML energy  without entropy=     -320.29844805  ML energy(sigma->0) =     -320.29844805

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.81953920 E(eV): -.32029845E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1636  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59754   -14.43428   -11.76788    -0.05415    -0.30728     0.09331
  in kB     -27.07716   -28.74338   -23.43371    -0.10783    -0.61189     0.18580
  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.   -27.077     -28.743     -23.434      -0.108      -0.612       0.186
  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)
 -----------------------------------------------------------------------------------
      2.16038      0.27499      6.58061         0.000537     -0.000263      0.001600
     -4.31695      2.21450      9.07054        -0.004139     -0.003143      0.000213
      0.87685     -1.59677      4.81804        -0.012182      0.009589     -0.001077
     -0.09111     -1.16313      5.11220        -0.002556      0.003766     -0.000627
      0.83702     -2.03144      3.81042        -0.003201      0.002315     -0.000265
      1.20680     -2.35584      5.53732        -0.004289      0.001947     -0.000143
     -1.08614      5.13156      4.81107        -0.000850      0.001609      0.000496
     -4.19443     -3.36509      7.80412        -0.001006      0.000751      0.000790
     -3.33220     -0.84842      7.90909         0.000126     -0.000033      0.000650
     -1.67839      0.10320      9.79490        -0.000190      0.001743     -0.000152
     -1.71638      1.33414      2.44058        -0.000706      0.000188      0.002336
     -1.66170      1.08121      7.32955        -0.000223     -0.000751     -0.001649
     -0.98169      1.85105      4.89155         0.009774     -0.005225      0.000095
     -0.79177      3.52101      6.93971        -0.000037     -0.000826     -0.001813
     -0.74170     -1.38246      7.78404         0.000485      0.000142      0.001431
     -0.51209     -1.06491     11.93123         0.000285     -0.000292     -0.001398
     -4.56600      1.44196      9.88176         0.000128     -0.005695      0.000556
      0.77606     -3.49768      7.71961        -0.001175     -0.001190      0.000852
      0.88207      5.52364      6.60011         0.000624     -0.000389     -0.001152
      0.81538      1.12967      3.04223         0.002703      0.002666     -0.009945
      0.87858     -1.86750      9.84225         0.002661      0.000215     -0.000448
      0.92564      1.47443      6.70313         0.002002      0.000673      0.009229
      1.56372     -4.91695      9.81192         0.001853     -0.000853      0.000640
      1.92093     -1.11197      7.55736         0.000703     -0.002805     -0.002607
      1.89205     -0.50862      4.84594        -0.008216      0.005271     -0.000407
     -2.11141      1.01335     12.23014         0.000427     -0.000489      0.000410
     -5.83028     -1.31981      7.22169        -0.000212      0.000339      0.000414
     -1.67313      5.98839      7.17536         0.001245     -0.002275      0.002743
      3.42064      1.21029      3.53032         0.001265     -0.001840      0.002303
      3.74663      0.88238      6.56230         0.000893     -0.001454     -0.001053
      4.57409      3.38043      6.99410        -0.000340     -0.000284     -0.001005
     -4.59928     -1.82533      8.15590        -0.000711      0.001308      0.001274
     -1.84719     -0.26671      8.21227         0.000196      0.000611      0.000312
     -1.84344     -0.32926     11.35770         0.000451      0.000252     -0.000980
     -0.64260      5.02611      6.36301         0.000827     -0.000673      0.000031
     -0.58236      1.96335      6.47625         0.004724     -0.001915      0.002708
     -0.53833      1.97722      3.33722         0.004337     -0.000500     -0.002623
      0.73652     -1.94287      8.23335         0.001060     -0.001348     -0.000457
      0.77044     -1.94629     11.44783         0.000942     -0.000267     -0.001111
      0.93217     -4.99386      8.32261         0.001328     -0.001622      0.001726
      2.13285      0.27989      3.35322        -0.000319      0.001762     -0.002333
      4.97968      1.87863      6.45460         0.000776     -0.001012      0.000437
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29848579 eV

  ML energy  without entropy=     -320.29848579  ML energy(sigma->0) =     -320.29848579

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.82111045 E(eV): -.32029849E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1637  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59747   -14.43367   -11.76790    -0.05555    -0.30710     0.09292
  in kB     -27.07704   -28.74218   -23.43376    -0.11061    -0.61155     0.18503
  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.   -27.077     -28.742     -23.434      -0.111      -0.612       0.185
  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)
 -----------------------------------------------------------------------------------
      2.16039      0.27499      6.58064         0.000530     -0.000262      0.001597
     -4.31711      2.21437      9.07054        -0.004129     -0.003106      0.000235
      0.87636     -1.59639      4.81799        -0.012111      0.009533     -0.001068
     -0.09152     -1.16252      5.11209        -0.002537      0.003736     -0.000617
      0.83651     -2.03107      3.81038        -0.003186      0.002305     -0.000265
      1.20609     -2.35552      5.53731        -0.004257      0.001934     -0.000147
     -1.08616      5.13161      4.81109        -0.000848      0.001605      0.000494
     -4.19446     -3.36507      7.80414        -0.001002      0.000750      0.000786
     -3.33220     -0.84843      7.90911         0.000124     -0.000031      0.000644
     -1.67840      0.10325      9.79489        -0.000195      0.001740     -0.000154
     -1.71640      1.33414      2.44064        -0.000706      0.000190      0.002335
     -1.66171      1.08118      7.32950        -0.000224     -0.000752     -0.001651
     -0.98141      1.85090      4.89155         0.009757     -0.005200      0.000074
     -0.79177      3.52098      6.93966        -0.000040     -0.000823     -0.001804
     -0.74169     -1.38245      7.78408         0.000483      0.000142      0.001426
     -0.51209     -1.06492     11.93119         0.000281     -0.000287     -0.001399
     -4.56599      1.44179      9.88177         0.000108     -0.005655      0.000565
      0.77602     -3.49771      7.71963        -0.001176     -0.001189      0.000853
      0.88209      5.52363      6.60007         0.000622     -0.000390     -0.001150
      0.81546      1.12975      3.04194         0.002694      0.002659     -0.009924
      0.87865     -1.86749      9.84223         0.002658      0.000218     -0.000454
      0.92570      1.47445      6.70340         0.001998      0.000670      0.009212
      1.56378     -4.91698      9.81194         0.001847     -0.000855      0.000639
      1.92095     -1.11205      7.55729         0.000700     -0.002803     -0.002607
      1.89181     -0.50846      4.84592        -0.008194      0.005261     -0.000406
     -2.11140      1.01334     12.23016         0.000423     -0.000490      0.000408
     -5.83029     -1.31980      7.22170        -0.000217      0.000338      0.000413
     -1.67309      5.98832      7.17544         0.001240     -0.002270      0.002736
      3.42068      1.21024      3.53038         0.001257     -0.001837      0.002298
      3.74666      0.88234      6.56227         0.000888     -0.001450     -0.001047
      4.57408      3.38042      6.99407        -0.000342     -0.000278     -0.001008
     -4.59929     -1.82531      8.15592        -0.000712      0.001309      0.001268
     -1.84718     -0.26670      8.21227         0.000193      0.000611      0.000303
     -1.84343     -0.32925     11.35769         0.000444      0.000252     -0.000983
     -0.64259      5.02610      6.36301         0.000822     -0.000673      0.000031
     -0.58228      1.96332      6.47629         0.004717     -0.001909      0.002708
     -0.53826      1.97721      3.33718         0.004328     -0.000495     -0.002613
      0.73654     -1.94289      8.23334         0.001057     -0.001348     -0.000462
      0.77046     -1.94629     11.44781         0.000946     -0.000274     -0.001103
      0.93220     -4.99389      8.32264         0.001318     -0.001623      0.001724
      2.13285      0.27992      3.35319        -0.000326      0.001756     -0.002329
      4.97970      1.87862      6.45460         0.000769     -0.001007      0.000438
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29852339 eV

  ML energy  without entropy=     -320.29852339  ML energy(sigma->0) =     -320.29852339

      MLFF:  cpu time      0.0112: real time      0.0117
     LOOP+:  cpu time      0.0112: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.82268130 E(eV): -.32029852E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1638  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59742   -14.43307   -11.76793    -0.05695    -0.30693     0.09253
  in kB     -27.07692   -28.74099   -23.43382    -0.11340    -0.61121     0.18425
  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.   -27.077     -28.741     -23.434      -0.114      -0.611       0.184
  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)
 -----------------------------------------------------------------------------------
      2.16040      0.27498      6.58067         0.000523     -0.000260      0.001595
     -4.31727      2.21423      9.07054        -0.004119     -0.003069      0.000257
      0.87587     -1.59600      4.81795        -0.012039      0.009476     -0.001060
     -0.09193     -1.16190      5.11197        -0.002520      0.003707     -0.000606
      0.83600     -2.03071      3.81033        -0.003170      0.002296     -0.000264
      1.20539     -2.35521      5.53729        -0.004224      0.001921     -0.000151
     -1.08619      5.13165      4.81110        -0.000846      0.001600      0.000493
     -4.19449     -3.36505      7.80416        -0.000999      0.000749      0.000781
     -3.33219     -0.84843      7.90913         0.000121     -0.000029      0.000639
     -1.67840      0.10330      9.79489        -0.000199      0.001736     -0.000157
     -1.71642      1.33415      2.44071        -0.000706      0.000192      0.002335
     -1.66171      1.08116      7.32946        -0.000226     -0.000753     -0.001652
     -0.98113      1.85075      4.89155         0.009739     -0.005175      0.000048
     -0.79177      3.52096      6.93961        -0.000042     -0.000820     -0.001796
     -0.74168     -1.38245      7.78412         0.000482      0.000141      0.001422
     -0.51208     -1.06493     11.93115         0.000276     -0.000281     -0.001401
     -4.56598      1.44162      9.88178         0.000087     -0.005614      0.000574
      0.77599     -3.49774      7.71965        -0.001177     -0.001189      0.000853
      0.88211      5.52361      6.60004         0.000619     -0.000390     -0.001147
      0.81554      1.12982      3.04165         0.002685      0.002652     -0.009902
      0.87873     -1.86749      9.84222         0.002654      0.000221     -0.000461
      0.92576      1.47447      6.70366         0.001993      0.000667      0.009196
      1.56383     -4.91700      9.81196         0.001840     -0.000858      0.000638
      1.92097     -1.11213      7.55722         0.000697     -0.002802     -0.002607
      1.89157     -0.50831      4.84591        -0.008172      0.005251     -0.000405
     -2.11138      1.01333     12.23017         0.000418     -0.000491      0.000407
     -5.83030     -1.31979      7.22171        -0.000222      0.000337      0.000411
     -1.67305      5.98826      7.17552         0.001236     -0.002266      0.002730
      3.42072      1.21019      3.53045         0.001250     -0.001835      0.002294
      3.74668      0.88230      6.56224         0.000883     -0.001446     -0.001041
      4.57407      3.38041      6.99404        -0.000343     -0.000270     -0.001011
     -4.59930     -1.82529      8.15594        -0.000714      0.001309      0.001262
     -1.84718     -0.26669      8.21228         0.000191      0.000610      0.000294
     -1.84343     -0.32925     11.35767         0.000436      0.000253     -0.000987
     -0.64257      5.02608      6.36301         0.000817     -0.000673      0.000032
     -0.58220      1.96329      6.47634         0.004711     -0.001902      0.002710
     -0.53819      1.97720      3.33714         0.004318     -0.000490     -0.002602
      0.73655     -1.94291      8.23334         0.001053     -0.001348     -0.000467
      0.77047     -1.94630     11.44780         0.000951     -0.000283     -0.001093
      0.93222     -4.99391      8.32267         0.001309     -0.001624      0.001722
      2.13285      0.27995      3.35315        -0.000333      0.001750     -0.002324
      4.97971      1.87860      6.45461         0.000761     -0.001003      0.000440
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29856086 eV

  ML energy  without entropy=     -320.29856086  ML energy(sigma->0) =     -320.29856086

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.82425175 E(eV): -.32029856E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1639  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59736   -14.43247   -11.76797    -0.05835    -0.30676     0.09214
  in kB     -27.07680   -28.73979   -23.43389    -0.11620    -0.61087     0.18347
  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.   -27.077     -28.740     -23.434      -0.116      -0.611       0.183
  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)
 -----------------------------------------------------------------------------------
      2.16041      0.27498      6.58069         0.000517     -0.000259      0.001592
     -4.31743      2.21410      9.07054        -0.004109     -0.003033      0.000279
      0.87538     -1.59562      4.81790        -0.011966      0.009419     -0.001052
     -0.09234     -1.16129      5.11186        -0.002505      0.003679     -0.000594
      0.83549     -2.03034      3.81029        -0.003155      0.002287     -0.000264
      1.20470     -2.35489      5.53728        -0.004192      0.001908     -0.000156
     -1.08621      5.13170      4.81112        -0.000843      0.001595      0.000492
     -4.19452     -3.36503      7.80419        -0.000996      0.000748      0.000777
     -3.33219     -0.84843      7.90915         0.000119     -0.000027      0.000634
     -1.67841      0.10335      9.79489        -0.000204      0.001733     -0.000160
     -1.71644      1.33415      2.44078        -0.000706      0.000195      0.002335
     -1.66172      1.08114      7.32941        -0.000227     -0.000753     -0.001654
     -0.98085      1.85059      4.89156         0.009720     -0.005149      0.000023
     -0.79177      3.52094      6.93955        -0.000044     -0.000817     -0.001788
     -0.74166     -1.38245      7.78416         0.000480      0.000140      0.001417
     -0.51207     -1.06494     11.93111         0.000271     -0.000276     -0.001402
     -4.56597      1.44144      9.88180         0.000067     -0.005573      0.000583
      0.77596     -3.49778      7.71968        -0.001178     -0.001189      0.000853
      0.88213      5.52360      6.60001         0.000617     -0.000390     -0.001145
      0.81562      1.12990      3.04136         0.002677      0.002646     -0.009881
      0.87881     -1.86748      9.84221         0.002651      0.000225     -0.000468
      0.92582      1.47449      6.70393         0.001988      0.000665      0.009179
      1.56389     -4.91702      9.81198         0.001833     -0.000860      0.000638
      1.92099     -1.11221      7.55714         0.000695     -0.002800     -0.002606
      1.89133     -0.50816      4.84590        -0.008150      0.005241     -0.000405
     -2.11137      1.01331     12.23018         0.000414     -0.000491      0.000406
     -5.83030     -1.31978      7.22173        -0.000227      0.000336      0.000409
     -1.67301      5.98819      7.17560         0.001231     -0.002261      0.002723
      3.42075      1.21013      3.53052         0.001243     -0.001831      0.002289
      3.74671      0.88225      6.56221         0.000878     -0.001441     -0.001034
      4.57406      3.38041      6.99401        -0.000345     -0.000262     -0.001015
     -4.59931     -1.82527      8.15596        -0.000716      0.001309      0.001255
     -1.84718     -0.26668      8.21229         0.000188      0.000610      0.000285
     -1.84342     -0.32925     11.35766         0.000428      0.000254     -0.000990
     -0.64256      5.02607      6.36301         0.000812     -0.000673      0.000032
     -0.58213      1.96326      6.47638         0.004704     -0.001896      0.002712
     -0.53811      1.97719      3.33709         0.004308     -0.000486     -0.002591
      0.73657     -1.94294      8.23333         0.001049     -0.001348     -0.000473
      0.77049     -1.94630     11.44778         0.000957     -0.000294     -0.001081
      0.93224     -4.99394      8.32270         0.001299     -0.001625      0.001721
      2.13284      0.27998      3.35311        -0.000340      0.001744     -0.002319
      4.97972      1.87858      6.45462         0.000754     -0.000998      0.000442
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29859820 eV

  ML energy  without entropy=     -320.29859820  ML energy(sigma->0) =     -320.29859820

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.82582179 E(eV): -.32029860E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1640  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59730   -14.43187   -11.76801    -0.05976    -0.30660     0.09174
  in kB     -27.07669   -28.73859   -23.43397    -0.11899    -0.61053     0.18269
  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.   -27.077     -28.738     -23.434      -0.119      -0.611       0.183
  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)
 -----------------------------------------------------------------------------------
      2.16042      0.27497      6.58072         0.000511     -0.000258      0.001589
     -4.31759      2.21397      9.07054        -0.004099     -0.002996      0.000301
      0.87489     -1.59523      4.81786        -0.011891      0.009361     -0.001045
     -0.09276     -1.16068      5.11175        -0.002491      0.003651     -0.000582
      0.83498     -2.02997      3.81025        -0.003140      0.002278     -0.000263
      1.20400     -2.35458      5.53726        -0.004160      0.001894     -0.000160
     -1.08624      5.13175      4.81113        -0.000841      0.001590      0.000490
     -4.19455     -3.36501      7.80421        -0.000992      0.000748      0.000773
     -3.33219     -0.84843      7.90917         0.000117     -0.000025      0.000628
     -1.67841      0.10340      9.79488        -0.000208      0.001729     -0.000163
     -1.71646      1.33416      2.44084        -0.000707      0.000198      0.002333
     -1.66172      1.08112      7.32936        -0.000228     -0.000753     -0.001656
     -0.98056      1.85044      4.89156         0.009701     -0.005123      0.000003
     -0.79177      3.52091      6.93950        -0.000047     -0.000814     -0.001780
     -0.74165     -1.38244      7.78421         0.000477      0.000139      0.001413
     -0.51206     -1.06495     11.93107         0.000267     -0.000271     -0.001403
     -4.56596      1.44127      9.88181         0.000047     -0.005531      0.000593
      0.77592     -3.49781      7.71970        -0.001178     -0.001189      0.000853
      0.88215      5.52359      6.59997         0.000614     -0.000391     -0.001142
      0.81570      1.12998      3.04107         0.002668      0.002638     -0.009859
      0.87888     -1.86748      9.84220         0.002647      0.000228     -0.000473
      0.92588      1.47451      6.70420         0.001984      0.000662      0.009163
      1.56394     -4.91705      9.81200         0.001827     -0.000862      0.000637
      1.92101     -1.11229      7.55707         0.000692     -0.002797     -0.002606
      1.89109     -0.50800      4.84589        -0.008128      0.005231     -0.000403
     -2.11136      1.01330     12.23019         0.000410     -0.000491      0.000404
     -5.83031     -1.31977      7.22174        -0.000232      0.000335      0.000408
     -1.67298      5.98813      7.17568         0.001226     -0.002256      0.002717
      3.42079      1.21008      3.53058         0.001236     -0.001828      0.002284
      3.74674      0.88221      6.56218         0.000873     -0.001437     -0.001028
      4.57405      3.38040      6.99398        -0.000347     -0.000256     -0.001019
     -4.59932     -1.82525      8.15598        -0.000718      0.001309      0.001248
     -1.84717     -0.26667      8.21229         0.000185      0.000608      0.000277
     -1.84341     -0.32924     11.35764         0.000420      0.000255     -0.000993
     -0.64254      5.02606      6.36301         0.000807     -0.000672      0.000033
     -0.58205      1.96322      6.47643         0.004698     -0.001890      0.002712
     -0.53804      1.97718      3.33705         0.004300     -0.000481     -0.002583
      0.73659     -1.94296      8.23332         0.001045     -0.001348     -0.000479
      0.77051     -1.94631     11.44776         0.000963     -0.000304     -0.001071
      0.93227     -4.99397      8.32273         0.001290     -0.001626      0.001719
      2.13284      0.28001      3.35307        -0.000347      0.001739     -0.002313
      4.97974      1.87857      6.45463         0.000747     -0.000992      0.000444
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29863540 eV

  ML energy  without entropy=     -320.29863540  ML energy(sigma->0) =     -320.29863540

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.82739144 E(eV): -.32029864E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1641  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59724   -14.43127   -11.76805    -0.06116    -0.30643     0.09135
  in kB     -27.07658   -28.73739   -23.43406    -0.12178    -0.61021     0.18191
  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.   -27.076     -28.737     -23.434      -0.122      -0.610       0.182
  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)
 -----------------------------------------------------------------------------------
      2.16043      0.27497      6.58075         0.000505     -0.000257      0.001586
     -4.31776      2.21384      9.07054        -0.004088     -0.002960      0.000322
      0.87440     -1.59485      4.81782        -0.011815      0.009303     -0.001038
     -0.09317     -1.16007      5.11164        -0.002478      0.003624     -0.000570
      0.83447     -2.02961      3.81021        -0.003124      0.002268     -0.000263
      1.20330     -2.35426      5.53724        -0.004127      0.001881     -0.000164
     -1.08626      5.13180      4.81114        -0.000839      0.001585      0.000489
     -4.19458     -3.36498      7.80423        -0.000989      0.000748      0.000769
     -3.33218     -0.84843      7.90919         0.000114     -0.000023      0.000623
     -1.67842      0.10346      9.79488        -0.000213      0.001726     -0.000166
     -1.71648      1.33416      2.44091        -0.000709      0.000201      0.002331
     -1.66173      1.08110      7.32932        -0.000229     -0.000752     -0.001659
     -0.98027      1.85028      4.89156         0.009681     -0.005097     -0.000010
     -0.79177      3.52089      6.93944        -0.000049     -0.000813     -0.001772
     -0.74163     -1.38244      7.78425         0.000475      0.000139      0.001408
     -0.51205     -1.06496     11.93103         0.000265     -0.000268     -0.001404
     -4.56596      1.44110      9.88183         0.000026     -0.005490      0.000602
      0.77589     -3.49785      7.71973        -0.001178     -0.001189      0.000853
      0.88216      5.52358      6.59994         0.000611     -0.000392     -0.001140
      0.81578      1.13006      3.04078         0.002660      0.002631     -0.009837
      0.87896     -1.86747      9.84218         0.002643      0.000231     -0.000475
      0.92594      1.47453      6.70447         0.001978      0.000660      0.009146
      1.56400     -4.91707      9.81202         0.001820     -0.000865      0.000637
      1.92103     -1.11237      7.55699         0.000690     -0.002794     -0.002606
      1.89085     -0.50785      4.84588        -0.008105      0.005220     -0.000402
     -2.11134      1.01328     12.23021         0.000405     -0.000491      0.000403
     -5.83031     -1.31976      7.22175        -0.000235      0.000335      0.000407
     -1.67294      5.98806      7.17576         0.001222     -0.002251      0.002710
      3.42083      1.21003      3.53065         0.001229     -0.001825      0.002279
      3.74676      0.88217      6.56214         0.000869     -0.001432     -0.001021
      4.57405      3.38039      6.99395        -0.000348     -0.000252     -0.001023
     -4.59933     -1.82523      8.15601        -0.000719      0.001308      0.001241
     -1.84717     -0.26666      8.21230         0.000183      0.000606      0.000270
     -1.84340     -0.32924     11.35762         0.000412      0.000256     -0.000997
     -0.64253      5.02605      6.36301         0.000803     -0.000671      0.000034
     -0.58197      1.96319      6.47648         0.004690     -0.001884      0.002708
     -0.53797      1.97717      3.33700         0.004292     -0.000477     -0.002577
      0.73661     -1.94298      8.23332         0.001041     -0.001348     -0.000486
      0.77052     -1.94631     11.44775         0.000967     -0.000312     -0.001062
      0.93229     -4.99399      8.32276         0.001280     -0.001627      0.001717
      2.13283      0.28004      3.35303        -0.000354      0.001733     -0.002308
      4.97975      1.87855      6.45463         0.000741     -0.000987      0.000447
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29867247 eV

  ML energy  without entropy=     -320.29867247  ML energy(sigma->0) =     -320.29867247

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.82896070 E(eV): -.32029867E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1642  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59719   -14.43066   -11.76811    -0.06256    -0.30627     0.09096
  in kB     -27.07647   -28.73619   -23.43417    -0.12457    -0.60988     0.18112
  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.   -27.076     -28.736     -23.434      -0.125      -0.610       0.181
  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)
 -----------------------------------------------------------------------------------
      2.16044      0.27496      6.58078         0.000500     -0.000257      0.001583
     -4.31792      2.21371      9.07055        -0.004078     -0.002923      0.000343
      0.87392     -1.59446      4.81777        -0.011741      0.009246     -0.001030
     -0.09358     -1.15946      5.11154        -0.002464      0.003597     -0.000559
      0.83396     -2.02924      3.81017        -0.003109      0.002259     -0.000263
      1.20261     -2.35395      5.53722        -0.004095      0.001867     -0.000167
     -1.08629      5.13184      4.81116        -0.000836      0.001580      0.000487
     -4.19461     -3.36496      7.80426        -0.000986      0.000749      0.000765
     -3.33218     -0.84843      7.90921         0.000111     -0.000021      0.000618
     -1.67842      0.10351      9.79488        -0.000217      0.001723     -0.000170
     -1.71650      1.33417      2.44098        -0.000711      0.000204      0.002329
     -1.66174      1.08108      7.32927        -0.000230     -0.000751     -0.001662
     -0.97999      1.85013      4.89156         0.009661     -0.005071     -0.000013
     -0.79177      3.52086      6.93939        -0.000051     -0.000812     -0.001765
     -0.74162     -1.38243      7.78429         0.000472      0.000138      0.001404
     -0.51204     -1.06497     11.93099         0.000264     -0.000265     -0.001406
     -4.56595      1.44093      9.88184         0.000007     -0.005448      0.000611
      0.77586     -3.49788      7.71975        -0.001179     -0.001189      0.000852
      0.88218      5.52357      6.59990         0.000607     -0.000394     -0.001138
      0.81586      1.13014      3.04049         0.002653      0.002623     -0.009815
      0.87904     -1.86747      9.84217         0.002640      0.000235     -0.000475
      0.92600      1.47455      6.70474         0.001972      0.000659      0.009128
      1.56405     -4.91710      9.81203         0.001813     -0.000867      0.000637
      1.92105     -1.11245      7.55691         0.000688     -0.002791     -0.002606
      1.89060     -0.50769      4.84586        -0.008082      0.005209     -0.000401
     -2.11133      1.01327     12.23022         0.000400     -0.000491      0.000403
     -5.83032     -1.31975      7.22176        -0.000237      0.000334      0.000407
     -1.67290      5.98799      7.17584         0.001217     -0.002246      0.002703
      3.42087      1.20997      3.53072         0.001222     -0.001822      0.002274
      3.74679      0.88212      6.56211         0.000864     -0.001427     -0.001014
      4.57404      3.38038      6.99392        -0.000350     -0.000250     -0.001026
     -4.59935     -1.82521      8.15603        -0.000721      0.001307      0.001234
     -1.84717     -0.26665      8.21230         0.000180      0.000603      0.000263
     -1.84339     -0.32923     11.35761         0.000403      0.000257     -0.001000
     -0.64252      5.02604      6.36301         0.000798     -0.000669      0.000034
     -0.58189      1.96316      6.47652         0.004681     -0.001879      0.002701
     -0.53790      1.97716      3.33696         0.004286     -0.000472     -0.002576
      0.73662     -1.94300      8.23331         0.001037     -0.001348     -0.000493
      0.77054     -1.94632     11.44773         0.000969     -0.000317     -0.001056
      0.93231     -4.99402      8.32278         0.001271     -0.001628      0.001715
      2.13283      0.28007      3.35299        -0.000361      0.001728     -0.002303
      4.97976      1.87853      6.45464         0.000735     -0.000982      0.000450
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29870940 eV

  ML energy  without entropy=     -320.29870940  ML energy(sigma->0) =     -320.29870940

      MLFF:  cpu time      0.0098: real time      0.0145
     LOOP+:  cpu time      0.0098: real time      0.0145

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.83052957 E(eV): -.32029871E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1643  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59714   -14.43005   -11.76817    -0.06395    -0.30611     0.09056
  in kB     -27.07638   -28.73498   -23.43429    -0.12735    -0.60957     0.18034
  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.   -27.076     -28.735     -23.434      -0.127      -0.610       0.180
  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)
 -----------------------------------------------------------------------------------
      2.16045      0.27496      6.58080         0.000495     -0.000257      0.001580
     -4.31808      2.21358      9.07055        -0.004067     -0.002887      0.000363
      0.87343     -1.59408      4.81773        -0.011669      0.009191     -0.001022
     -0.09399     -1.15885      5.11143        -0.002448      0.003569     -0.000547
      0.83345     -2.02887      3.81013        -0.003093      0.002249     -0.000263
      1.20191     -2.35364      5.53720        -0.004063      0.001854     -0.000171
     -1.08631      5.13189      4.81117        -0.000834      0.001574      0.000485
     -4.19464     -3.36494      7.80428        -0.000983      0.000750      0.000761
     -3.33217     -0.84843      7.90923         0.000108     -0.000019      0.000613
     -1.67843      0.10356      9.79487        -0.000222      0.001720     -0.000174
     -1.71652      1.33417      2.44105        -0.000714      0.000208      0.002325
     -1.66174      1.08105      7.32922        -0.000231     -0.000749     -0.001665
     -0.97970      1.84998      4.89156         0.009640     -0.005045     -0.000008
     -0.79178      3.52084      6.93934        -0.000053     -0.000812     -0.001757
     -0.74160     -1.38243      7.78434         0.000468      0.000138      0.001399
     -0.51203     -1.06498     11.93095         0.000264     -0.000263     -0.001408
     -4.56594      1.44076      9.88186        -0.000013     -0.005406      0.000620
      0.77582     -3.49792      7.71978        -0.001179     -0.001190      0.000851
      0.88220      5.52356      6.59987         0.000603     -0.000395     -0.001135
      0.81594      1.13022      3.04019         0.002645      0.002615     -0.009793
      0.87912     -1.86746      9.84216         0.002636      0.000238     -0.000472
      0.92606      1.47457      6.70502         0.001966      0.000658      0.009111
      1.56411     -4.91712      9.81205         0.001805     -0.000870      0.000637
      1.92107     -1.11253      7.55684         0.000686     -0.002787     -0.002607
      1.89036     -0.50754      4.84585        -0.008058      0.005198     -0.000400
     -2.11132      1.01326     12.23023         0.000395     -0.000490      0.000402
     -5.83032     -1.31974      7.22178        -0.000238      0.000335      0.000407
     -1.67287      5.98792      7.17592         0.001213     -0.002242      0.002697
      3.42091      1.20992      3.53079         0.001215     -0.001819      0.002269
      3.74682      0.88208      6.56208         0.000860     -0.001421     -0.001007
      4.57403      3.38037      6.99390        -0.000352     -0.000251     -0.001029
     -4.59936     -1.82518      8.15605        -0.000722      0.001305      0.001227
     -1.84716     -0.26664      8.21231         0.000177      0.000599      0.000257
     -1.84339     -0.32923     11.35759         0.000396      0.000258     -0.001004
     -0.64250      5.02603      6.36301         0.000793     -0.000668      0.000034
     -0.58181      1.96313      6.47657         0.004672     -0.001873      0.002690
     -0.53782      1.97716      3.33692         0.004280     -0.000467     -0.002578
      0.73664     -1.94303      8.23330         0.001033     -0.001349     -0.000499
      0.77056     -1.94632     11.44771         0.000968     -0.000319     -0.001053
      0.93233     -4.99405      8.32281         0.001261     -0.001629      0.001713
      2.13282      0.28010      3.35295        -0.000368      0.001723     -0.002298
      4.97978      1.87852      6.45465         0.000730     -0.000977      0.000453
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29874619 eV

  ML energy  without entropy=     -320.29874619  ML energy(sigma->0) =     -320.29874619

      MLFF:  cpu time      0.0146: real time      0.0158
     LOOP+:  cpu time      0.0146: real time      0.0158

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.83209805 E(eV): -.32029875E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1644  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59710   -14.42944   -11.76824    -0.06535    -0.30595     0.09016
  in kB     -27.07629   -28.73376   -23.43444    -0.13013    -0.60925     0.17955
  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.   -27.076     -28.734     -23.434      -0.130      -0.609       0.180
  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)
 -----------------------------------------------------------------------------------
      2.16046      0.27496      6.58083         0.000490     -0.000256      0.001576
     -4.31825      2.21345      9.07056        -0.004056     -0.002852      0.000383
      0.87294     -1.59369      4.81769        -0.011598      0.009135     -0.001014
     -0.09440     -1.15824      5.11133        -0.002432      0.003541     -0.000537
      0.83294     -2.02850      3.81009        -0.003078      0.002239     -0.000263
      1.20122     -2.35332      5.53718        -0.004031      0.001840     -0.000175
     -1.08634      5.13194      4.81119        -0.000832      0.001569      0.000483
     -4.19467     -3.36492      7.80431        -0.000979      0.000752      0.000756
     -3.33217     -0.84843      7.90925         0.000105     -0.000016      0.000607
     -1.67843      0.10361      9.79487        -0.000227      0.001718     -0.000179
     -1.71654      1.33418      2.44112        -0.000717      0.000212      0.002322
     -1.66175      1.08103      7.32917        -0.000231     -0.000748     -0.001669
     -0.97941      1.84982      4.89156         0.009620     -0.005019      0.000003
     -0.79178      3.52081      6.93928        -0.000055     -0.000811     -0.001750
     -0.74159     -1.38243      7.78438         0.000465      0.000137      0.001394
     -0.51203     -1.06499     11.93091         0.000265     -0.000262     -0.001410
     -4.56594      1.44058      9.88187        -0.000033     -0.005364      0.000630
      0.77579     -3.49795      7.71980        -0.001179     -0.001190      0.000850
      0.88222      5.52355      6.59984         0.000599     -0.000396     -0.001133
      0.81602      1.13029      3.03990         0.002638      0.002608     -0.009770
      0.87920     -1.86745      9.84214         0.002632      0.000240     -0.000468
      0.92611      1.47459      6.70529         0.001960      0.000656      0.009093
      1.56416     -4.91715      9.81207         0.001798     -0.000872      0.000637
      1.92109     -1.11262      7.55676         0.000684     -0.002784     -0.002607
      1.89012     -0.50738      4.84584        -0.008034      0.005187     -0.000398
     -2.11130      1.01324     12.23024         0.000390     -0.000489      0.000401
     -5.83033     -1.31973      7.22179        -0.000238      0.000335      0.000408
     -1.67283      5.98786      7.17600         0.001208     -0.002236      0.002690
      3.42094      1.20986      3.53086         0.001207     -0.001815      0.002263
      3.74684      0.88204      6.56205         0.000855     -0.001416     -0.001000
      4.57402      3.38036      6.99387        -0.000354     -0.000253     -0.001030
     -4.59937     -1.82516      8.15607        -0.000723      0.001303      0.001220
     -1.84716     -0.26663      8.21232         0.000174      0.000596      0.000250
     -1.84338     -0.32922     11.35757         0.000388      0.000259     -0.001007
     -0.64249      5.02602      6.36301         0.000788     -0.000666      0.000035
     -0.58173      1.96309      6.47661         0.004661     -0.001867      0.002676
     -0.53775      1.97715      3.33687         0.004274     -0.000461     -0.002582
      0.73666     -1.94305      8.23329         0.001029     -0.001349     -0.000505
      0.77057     -1.94633     11.44769         0.000966     -0.000319     -0.001053
      0.93236     -4.99408      8.32284         0.001251     -0.001630      0.001711
      2.13282      0.28013      3.35291        -0.000375      0.001718     -0.002293
      4.97979      1.87850      6.45465         0.000725     -0.000974      0.000455
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29878285 eV

  ML energy  without entropy=     -320.29878285  ML energy(sigma->0) =     -320.29878285

      MLFF:  cpu time      0.0159: real time      0.0162
     LOOP+:  cpu time      0.0159: real time      0.0162

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.83366613 E(eV): -.32029878E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1645  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59705   -14.42883   -11.76833    -0.06674    -0.30580     0.08977
  in kB     -27.07620   -28.73254   -23.43460    -0.13291    -0.60894     0.17876
  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.   -27.076     -28.732     -23.435      -0.133      -0.609       0.179
  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)
 -----------------------------------------------------------------------------------
      2.16047      0.27495      6.58086         0.000487     -0.000256      0.001573
     -4.31841      2.21332      9.07056        -0.004045     -0.002816      0.000403
      0.87245     -1.59331      4.81764        -0.011528      0.009080     -0.001005
     -0.09480     -1.15764      5.11122        -0.002415      0.003513     -0.000526
      0.83243     -2.02813      3.81004        -0.003063      0.002230     -0.000263
      1.20053     -2.35301      5.53716        -0.003999      0.001827     -0.000179
     -1.08636      5.13199      4.81120        -0.000829      0.001563      0.000480
     -4.19470     -3.36490      7.80433        -0.000976      0.000753      0.000751
     -3.33217     -0.84844      7.90927         0.000102     -0.000014      0.000602
     -1.67844      0.10366      9.79486        -0.000232      0.001715     -0.000182
     -1.71656      1.33418      2.44119        -0.000719      0.000216      0.002318
     -1.66176      1.08101      7.32912        -0.000232     -0.000747     -0.001672
     -0.97912      1.84967      4.89156         0.009600     -0.004994      0.000017
     -0.79178      3.52079      6.93923        -0.000057     -0.000811     -0.001743
     -0.74158     -1.38242      7.78442         0.000462      0.000136      0.001388
     -0.51202     -1.06499     11.93087         0.000267     -0.000261     -0.001412
     -4.56593      1.44041      9.88189        -0.000052     -0.005321      0.000639
      0.77575     -3.49799      7.71983        -0.001179     -0.001191      0.000849
      0.88224      5.52353      6.59980         0.000596     -0.000398     -0.001130
      0.81610      1.13037      3.03960         0.002630      0.002600     -0.009748
      0.87928     -1.86745      9.84213         0.002627      0.000243     -0.000464
      0.92617      1.47461      6.70557         0.001953      0.000655      0.009074
      1.56422     -4.91717      9.81209         0.001790     -0.000874      0.000637
      1.92112     -1.11270      7.55668         0.000682     -0.002780     -0.002608
      1.88987     -0.50722      4.84583        -0.008010      0.005176     -0.000397
     -2.11129      1.01323     12.23025         0.000385     -0.000489      0.000400
     -5.83034     -1.31972      7.22180        -0.000237      0.000336      0.000410
     -1.67279      5.98779      7.17608         0.001203     -0.002231      0.002683
      3.42098      1.20981      3.53092         0.001200     -0.001812      0.002258
      3.74687      0.88199      6.56202         0.000850     -0.001409     -0.000993
      4.57401      3.38036      6.99384        -0.000356     -0.000257     -0.001031
     -4.59938     -1.82514      8.15609        -0.000724      0.001300      0.001214
     -1.84716     -0.26662      8.21232         0.000171      0.000593      0.000244
     -1.84337     -0.32922     11.35756         0.000382      0.000259     -0.001010
     -0.64247      5.02601      6.36301         0.000783     -0.000665      0.000035
     -0.58165      1.96306      6.47666         0.004649     -0.001861      0.002660
     -0.53768      1.97714      3.33683         0.004269     -0.000456     -0.002587
      0.73668     -1.94307      8.23329         0.001024     -0.001349     -0.000509
      0.77059     -1.94634     11.44768         0.000961     -0.000316     -0.001055
      0.93238     -4.99410      8.32287         0.001242     -0.001630      0.001709
      2.13281      0.28016      3.35287        -0.000381      0.001712     -0.002288
      4.97980      1.87848      6.45466         0.000719     -0.000971      0.000458
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29881937 eV

  ML energy  without entropy=     -320.29881937  ML energy(sigma->0) =     -320.29881937

      MLFF:  cpu time      0.0109: real time      0.0123
     LOOP+:  cpu time      0.0109: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.83523381 E(eV): -.32029882E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1646  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59701   -14.42822   -11.76842    -0.06814    -0.30564     0.08937
  in kB     -27.07612   -28.73132   -23.43479    -0.13569    -0.60863     0.17797
  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.   -27.076     -28.731     -23.435      -0.136      -0.609       0.178
  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)
 -----------------------------------------------------------------------------------
      2.16048      0.27495      6.58089         0.000483     -0.000256      0.001569
     -4.31858      2.21320      9.07057        -0.004034     -0.002781      0.000423
      0.87197     -1.59293      4.81760        -0.011457      0.009024     -0.000997
     -0.09521     -1.15703      5.11112        -0.002398      0.003485     -0.000516
      0.83192     -2.02776      3.81000        -0.003047      0.002221     -0.000262
      1.19984     -2.35270      5.53714        -0.003967      0.001814     -0.000183
     -1.08639      5.13203      4.81122        -0.000827      0.001557      0.000478
     -4.19473     -3.36487      7.80435        -0.000972      0.000754      0.000746
     -3.33216     -0.84844      7.90929         0.000099     -0.000012      0.000597
     -1.67844      0.10371      9.79486        -0.000237      0.001713     -0.000186
     -1.71658      1.33419      2.44126        -0.000721      0.000220      0.002315
     -1.66176      1.08099      7.32907        -0.000233     -0.000746     -0.001675
     -0.97883      1.84951      4.89156         0.009580     -0.004969      0.000032
     -0.79178      3.52076      6.93917        -0.000058     -0.000809     -0.001736
     -0.74156     -1.38242      7.78447         0.000459      0.000135      0.001383
     -0.51201     -1.06500     11.93083         0.000269     -0.000260     -0.001415
     -4.56593      1.44024      9.88191        -0.000071     -0.005278      0.000649
      0.77572     -3.49802      7.71985        -0.001179     -0.001191      0.000847
      0.88226      5.52352      6.59977         0.000593     -0.000398     -0.001128
      0.81618      1.13045      3.03930         0.002621      0.002593     -0.009725
      0.87936     -1.86744      9.84212         0.002623      0.000245     -0.000461
      0.92623      1.47463      6.70584         0.001947      0.000654      0.009055
      1.56427     -4.91720      9.81211         0.001782     -0.000876      0.000636
      1.92114     -1.11278      7.55661         0.000679     -0.002777     -0.002608
      1.88963     -0.50707      4.84582        -0.007986      0.005165     -0.000396
     -2.11128      1.01321     12.23027         0.000380     -0.000489      0.000399
     -5.83034     -1.31971      7.22181        -0.000236      0.000337      0.000412
     -1.67275      5.98772      7.17617         0.001198     -0.002225      0.002677
      3.42102      1.20975      3.53099         0.001192     -0.001808      0.002253
      3.74690      0.88195      6.56199         0.000845     -0.001403     -0.000986
      4.57400      3.38035      6.99381        -0.000359     -0.000262     -0.001031
     -4.59939     -1.82512      8.15611        -0.000723      0.001298      0.001209
     -1.84715     -0.26661      8.21233         0.000167      0.000590      0.000237
     -1.84336     -0.32922     11.35754         0.000376      0.000259     -0.001013
     -0.64246      5.02599      6.36301         0.000777     -0.000665      0.000035
     -0.58157      1.96303      6.47671         0.004637     -0.001855      0.002644
     -0.53760      1.97713      3.33678         0.004262     -0.000450     -0.002592
      0.73670     -1.94309      8.23328         0.001020     -0.001349     -0.000512
      0.77061     -1.94634     11.44766         0.000955     -0.000311     -0.001059
      0.93240     -4.99413      8.32290         0.001232     -0.001631      0.001708
      2.13281      0.28019      3.35283        -0.000386      0.001706     -0.002283
      4.97982      1.87847      6.45467         0.000714     -0.000968      0.000459
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29885576 eV

  ML energy  without entropy=     -320.29885576  ML energy(sigma->0) =     -320.29885576

      MLFF:  cpu time      0.0108: real time      0.0123
     LOOP+:  cpu time      0.0108: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.83680111 E(eV): -.32029886E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1647  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59697   -14.42760   -11.76853    -0.06954    -0.30548     0.08898
  in kB     -27.07604   -28.73009   -23.43500    -0.13847    -0.60832     0.17718
  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.   -27.076     -28.730     -23.435      -0.139      -0.608       0.177
  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)
 -----------------------------------------------------------------------------------
      2.16049      0.27494      6.58092         0.000479     -0.000254      0.001565
     -4.31874      2.21307      9.07058        -0.004023     -0.002745      0.000442
      0.87148     -1.59254      4.81756        -0.011384      0.008967     -0.000989
     -0.09562     -1.15643      5.11102        -0.002383      0.003457     -0.000505
      0.83141     -2.02739      3.80996        -0.003032      0.002212     -0.000261
      1.19916     -2.35239      5.53712        -0.003936      0.001801     -0.000187
     -1.08642      5.13208      4.81123        -0.000825      0.001551      0.000476
     -4.19476     -3.36485      7.80438        -0.000969      0.000754      0.000741
     -3.33216     -0.84844      7.90931         0.000096     -0.000009      0.000592
     -1.67845      0.10377      9.79485        -0.000242      0.001710     -0.000189
     -1.71660      1.33419      2.44133        -0.000721      0.000224      0.002312
     -1.66177      1.08096      7.32902        -0.000233     -0.000747     -0.001678
     -0.97854      1.84935      4.89156         0.009560     -0.004944      0.000044
     -0.79178      3.52074      6.93912        -0.000060     -0.000808     -0.001730
     -0.74155     -1.38241      7.78451         0.000456      0.000133      0.001377
     -0.51200     -1.06501     11.93078         0.000269     -0.000259     -0.001417
     -4.56592      1.44007      9.88192        -0.000090     -0.005236      0.000658
      0.77568     -3.49806      7.71988        -0.001179     -0.001190      0.000846
      0.88228      5.52351      6.59973         0.000590     -0.000399     -0.001126
      0.81627      1.13053      3.03901         0.002612      0.002585     -0.009703
      0.87944     -1.86744      9.84210         0.002619      0.000247     -0.000459
      0.92629      1.47465      6.70612         0.001940      0.000652      0.009035
      1.56433     -4.91722      9.81213         0.001775     -0.000879      0.000636
      1.92116     -1.11287      7.55653         0.000676     -0.002774     -0.002607
      1.88938     -0.50691      4.84580        -0.007961      0.005154     -0.000395
     -2.11127      1.01320     12.23028         0.000375     -0.000489      0.000397
     -5.83035     -1.31970      7.22182        -0.000235      0.000338      0.000413
     -1.67272      5.98765      7.17625         0.001193     -0.002219      0.002670
      3.42106      1.20970      3.53106         0.001185     -0.001805      0.002247
      3.74692      0.88191      6.56195         0.000840     -0.001397     -0.000978
      4.57399      3.38034      6.99378        -0.000361     -0.000265     -0.001031
     -4.59941     -1.82510      8.15614        -0.000722      0.001297      0.001204
     -1.84715     -0.26660      8.21233         0.000163      0.000588      0.000230
     -1.84336     -0.32921     11.35752         0.000372      0.000258     -0.001016
     -0.64245      5.02598      6.36302         0.000771     -0.000666      0.000035
     -0.58149      1.96300      6.47675         0.004625     -0.001848      0.002629
     -0.53753      1.97712      3.33674         0.004255     -0.000444     -0.002594
      0.73671     -1.94312      8.23327         0.001017     -0.001349     -0.000513
      0.77062     -1.94635     11.44764         0.000948     -0.000304     -0.001064
      0.93243     -4.99416      8.32293         0.001222     -0.001631      0.001708
      2.13280      0.28022      3.35279        -0.000391      0.001699     -0.002277
      4.97983      1.87845      6.45468         0.000708     -0.000967      0.000460
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29889200 eV

  ML energy  without entropy=     -320.29889200  ML energy(sigma->0) =     -320.29889200

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.83836800 E(eV): -.32029889E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1648  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59693   -14.42698   -11.76864    -0.07094    -0.30533     0.08858
  in kB     -27.07596   -28.72886   -23.43523    -0.14126    -0.60801     0.17640
  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.   -27.076     -28.729     -23.435      -0.141      -0.608       0.176
  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)
 -----------------------------------------------------------------------------------
      2.16050      0.27494      6.58095         0.000476     -0.000252      0.001561
     -4.31891      2.21294      9.07059        -0.004012     -0.002710      0.000461
      0.87099     -1.59216      4.81751        -0.011311      0.008909     -0.000982
     -0.09603     -1.15583      5.11092        -0.002369      0.003431     -0.000494
      0.83089     -2.02702      3.80992        -0.003017      0.002203     -0.000260
      1.19847     -2.35208      5.53709        -0.003904      0.001789     -0.000191
     -5.06088     -1.75165      9.71249        -0.000823      0.001545      0.000474
     -4.19479     -3.36483      7.80440        -0.000965      0.000754      0.000735
     -3.33216     -0.84844      7.90933         0.000093     -0.000007      0.000587
     -1.67845      0.10382      9.79485        -0.000246      0.001708     -0.000191
     -1.71662      1.33420      2.44140        -0.000720      0.000227      0.002310
     -1.66178      1.08094      7.32897        -0.000234     -0.000748     -0.001680
     -0.97825      1.84920      4.89156         0.009541     -0.004919      0.000051
     -0.79178      3.52071      6.93907        -0.000061     -0.000805     -0.001723
     -0.74153     -1.38241      7.78455         0.000454      0.000131      0.001372
     -0.51199     -1.06502     11.93074         0.000269     -0.000258     -0.001420
     -4.56592      1.43990      9.88194        -0.000109     -0.005193      0.000668
      0.77565     -3.49809      7.71991        -0.001179     -0.001190      0.000844
      0.88230      5.52350      6.59970         0.000588     -0.000399     -0.001123
      0.81635      1.13061      3.03871         0.002603      0.002578     -0.009679
      0.87952     -1.86743      9.84209         0.002615      0.000249     -0.000459
      0.92635      1.47467      6.70639         0.001935      0.000650      0.009016
      1.56438     -4.91725      9.81215         0.001767     -0.000881      0.000635
      1.92118     -1.11295      7.55645         0.000672     -0.002771     -0.002606
      1.88913     -0.50675      4.84579        -0.007937      0.005143     -0.000394
     -2.11125      1.01318     12.23029         0.000371     -0.000489      0.000395
     -5.83036     -1.31969      7.22184        -0.000235      0.000338      0.000415
     -1.67268      5.98758      7.17633         0.001188     -0.002213      0.002664
      3.42110      1.20964      3.53113         0.001177     -0.001801      0.002241
      3.74695      0.88186      6.56192         0.000835     -0.001391     -0.000971
      4.57398      3.38033      6.99374        -0.000364     -0.000268     -0.001030
     -4.59942     -1.82507      8.15616        -0.000721      0.001295      0.001200
     -1.84715     -0.26659      8.21234         0.000159      0.000587      0.000221
     -1.84335     -0.32921     11.35751         0.000367      0.000257     -0.001018
     -0.64243      5.02597      6.36302         0.000765     -0.000668      0.000035
     -0.58141      1.96296      6.47680         0.004613     -0.001842      0.002615
     -0.53745      1.97711      3.33669         0.004246     -0.000437     -0.002594
      0.73673     -1.94314      8.23326         0.001013     -0.001348     -0.000512
      0.77064     -1.94635     11.44762         0.000941     -0.000298     -0.001070
      0.93245     -4.99419      8.32296         0.001213     -0.001632      0.001707
      2.13280      0.28025      3.35275        -0.000394      0.001692     -0.002271
      4.97984      1.87843      6.45468         0.000702     -0.000967      0.000460
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29892811 eV

  ML energy  without entropy=     -320.29892811  ML energy(sigma->0) =     -320.29892811

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.83993452 E(eV): -.32029893E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1649  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59689   -14.42637   -11.76877    -0.07234    -0.30517     0.08820
  in kB     -27.07588   -28.72763   -23.43548    -0.14405    -0.60769     0.17563
  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.   -27.076     -28.728     -23.435      -0.144      -0.608       0.176
  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)
 -----------------------------------------------------------------------------------
      2.16051      0.27493      6.58097         0.000472     -0.000250      0.001557
     -4.31907      2.21282      9.07060        -0.004001     -0.002676      0.000480
      0.87051     -1.59178      4.81747        -0.011238      0.008853     -0.000975
     -0.09644     -1.15523      5.11082        -0.002355      0.003404     -0.000483
      0.83038     -2.02665      3.80988        -0.003002      0.002193     -0.000260
      1.19779     -2.35176      5.53707        -0.003873      0.001776     -0.000194
     -5.06091     -1.75160      9.71251        -0.000821      0.001539      0.000473
     -4.19482     -3.36481      7.80443        -0.000960      0.000752      0.000729
     -3.33215     -0.84844      7.90935         0.000090     -0.000005      0.000582
     -1.67846      0.10387      9.79484        -0.000251      0.001706     -0.000193
     -1.71665      1.33420      2.44147        -0.000719      0.000231      0.002308
     -1.66178      1.08092      7.32892        -0.000235     -0.000749     -0.001681
     -0.97795      1.84904      4.89157         0.009522     -0.004895      0.000052
     -0.79178      3.52069      6.93901        -0.000062     -0.000801     -0.001716
     -0.74152     -1.38240      7.78459         0.000452      0.000128      0.001367
     -0.51198     -1.06503     11.93070         0.000268     -0.000256     -0.001422
     -4.56592      1.43973      9.88196        -0.000128     -0.005149      0.000677
      0.77561     -3.49813      7.71993        -0.001178     -0.001189      0.000843
      0.88231      5.52349      6.59966         0.000587     -0.000399     -0.001121
      0.81643      1.13069      3.03841         0.002593      0.002571     -0.009656
      0.87960     -1.86742      9.84208         0.002610      0.000250     -0.000461
      0.92642      1.47469      6.70667         0.001929      0.000648      0.008995
      1.56444     -4.91727      9.81217         0.001759     -0.000883      0.000634
      1.92120     -1.11304      7.55637         0.000669     -0.002769     -0.002605
      1.88889     -0.50659      4.84578        -0.007912      0.005131     -0.000393
     -2.11124      1.01317     12.23030         0.000366     -0.000490      0.000394
     -5.83036     -1.31968      7.22185        -0.000236      0.000339      0.000415
     -1.67264      5.98752      7.17641         0.001183     -0.002207      0.002657
      3.42113      1.20959      3.53120         0.001170     -0.001797      0.002236
      3.74698      0.88182      6.56189         0.000830     -0.001386     -0.000963
      4.57397      3.38032      6.99371        -0.000367     -0.000268     -0.001028
     -4.59943     -1.82505      8.15618        -0.000719      0.001294      0.001196
     -1.84714     -0.26658      8.21234         0.000154      0.000586      0.000213
     -1.84334     -0.32920     11.35749         0.000364      0.000255     -0.001020
     -0.64242      5.02596      6.36302         0.000758     -0.000670      0.000035
     -0.58133      1.96293      6.47684         0.004602     -0.001835      0.002603
     -0.53738      1.97710      3.33665         0.004236     -0.000431     -0.002590
      0.73675     -1.94316      8.23325         0.001009     -0.001348     -0.000511
      0.77066     -1.94636     11.44760         0.000934     -0.000291     -0.001075
      0.93247     -4.99421      8.32299         0.001203     -0.001632      0.001707
      2.13279      0.28028      3.35271        -0.000398      0.001685     -0.002265
      4.97986      1.87841      6.45469         0.000695     -0.000967      0.000460
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29896409 eV

  ML energy  without entropy=     -320.29896409  ML energy(sigma->0) =     -320.29896409

      MLFF:  cpu time      0.0103: real time      0.0127
     LOOP+:  cpu time      0.0103: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.84150064 E(eV): -.32029896E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1650  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59686   -14.42575   -11.76890    -0.07374    -0.30501     0.08781
  in kB     -27.07581   -28.72640   -23.43574    -0.14684    -0.60737     0.17486
  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.   -27.076     -28.726     -23.436      -0.147      -0.607       0.175
  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)
 -----------------------------------------------------------------------------------
      2.16051      0.27493      6.58100         0.000468     -0.000247      0.001553
     -4.31924      2.21270      9.07061        -0.003989     -0.002641      0.000498
      0.87002     -1.59139      4.81743        -0.011165      0.008797     -0.000968
     -0.09685     -1.15463      5.11072        -0.002341      0.003378     -0.000472
      0.82987     -2.02628      3.80983        -0.002987      0.002184     -0.000260
      1.19711     -2.35145      5.53704        -0.003842      0.001762     -0.000198
     -5.06093     -1.75155      9.71252        -0.000818      0.001533      0.000472
     -4.19485     -3.36478      7.80445        -0.000956      0.000751      0.000724
     -3.33215     -0.84844      7.90937         0.000087     -0.000002      0.000578
     -1.67847      0.10393      9.79484        -0.000256      0.001703     -0.000194
     -1.71667      1.33421      2.44154        -0.000717      0.000234      0.002306
     -1.66179      1.08089      7.32887        -0.000236     -0.000751     -0.001683
     -0.97766      1.84889      4.89157         0.009503     -0.004871      0.000047
     -0.79178      3.52066      6.93896        -0.000063     -0.000798     -0.001710
     -0.74150     -1.38240      7.78464         0.000450      0.000125      0.001361
     -0.51198     -1.06504     11.93066         0.000265     -0.000253     -0.001424
     -4.56592      1.43956      9.88198        -0.000146     -0.005106      0.000687
      0.77557     -3.49817      7.71996        -0.001178     -0.001188      0.000841
      0.88233      5.52348      6.59963         0.000585     -0.000399     -0.001119
      0.81651      1.13077      3.03811         0.002584      0.002564     -0.009632
      0.87968     -1.86742      9.84206         0.002606      0.000252     -0.000464
      0.92648      1.47471      6.70695         0.001923      0.000646      0.008974
      1.56449     -4.91730      9.81219         0.001751     -0.000885      0.000633
      1.92122     -1.11312      7.55629         0.000665     -0.002766     -0.002603
      1.88864     -0.50643      4.84577        -0.007887      0.005119     -0.000392
     -2.11123      1.01315     12.23032         0.000362     -0.000491      0.000392
     -5.83037     -1.31967      7.22186        -0.000239      0.000339      0.000415
     -1.67260      5.98745      7.17650         0.001178     -0.002201      0.002650
      3.42117      1.20953      3.53127         0.001162     -0.001792      0.002230
      3.74701      0.88178      6.56186         0.000824     -0.001380     -0.000956
      4.57396      3.38031      6.99368        -0.000369     -0.000266     -0.001026
     -4.59944     -1.82503      8.15620        -0.000717      0.001293      0.001193
     -1.84714     -0.26657      8.21235         0.000150      0.000586      0.000204
     -1.84333     -0.32920     11.35747         0.000361      0.000254     -0.001022
     -0.64240      5.02595      6.36302         0.000752     -0.000673      0.000035
     -0.58124      1.96290      6.47689         0.004590     -0.001828      0.002594
     -0.53730      1.97709      3.33660         0.004225     -0.000425     -0.002583
      0.73677     -1.94319      8.23325         0.001006     -0.001347     -0.000509
      0.77067     -1.94636     11.44758         0.000928     -0.000285     -0.001080
      0.93249     -4.99424      8.32302         0.001193     -0.001632      0.001706
      2.13278      0.28031      3.35267        -0.000401      0.001677     -0.002259
      4.97987      1.87840      6.45470         0.000688     -0.000967      0.000459
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29899993 eV

  ML energy  without entropy=     -320.29899993  ML energy(sigma->0) =     -320.29899993

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.84306639 E(eV): -.32029900E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1651  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59683   -14.42513   -11.76903    -0.07514    -0.30485     0.08743
  in kB     -27.07575   -28.72517   -23.43601    -0.14964    -0.60705     0.17409
  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.   -27.076     -28.725     -23.436      -0.150      -0.607       0.174
  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)
 -----------------------------------------------------------------------------------
      2.16052      0.27492      6.58103         0.000464     -0.000245      0.001549
     -4.31941      2.21257      9.07062        -0.003978     -0.002606      0.000516
      0.86953     -1.59101      4.81739        -0.011093      0.008742     -0.000960
     -0.09725     -1.15403      5.11063        -0.002325      0.003351     -0.000461
      0.82936     -2.02591      3.80979        -0.002973      0.002174     -0.000260
      1.19642     -2.35114      5.53702        -0.003811      0.001749     -0.000201
     -5.06096     -1.75150      9.71254        -0.000816      0.001527      0.000471
     -4.19488     -3.36476      7.80447        -0.000952      0.000749      0.000718
     -3.33215     -0.84844      7.90939         0.000084      0.000000      0.000573
     -1.67847      0.10398      9.79483        -0.000261      0.001701     -0.000195
     -1.71669      1.33422      2.44161        -0.000715      0.000236      0.002305
     -1.66180      1.08087      7.32882        -0.000236     -0.000753     -0.001684
     -0.97736      1.84873      4.89157         0.009485     -0.004848      0.000037
     -0.79178      3.52064      6.93890        -0.000064     -0.000794     -0.001703
     -0.74149     -1.38240      7.78468         0.000448      0.000123      0.001356
     -0.51197     -1.06505     11.93061         0.000262     -0.000250     -0.001426
     -4.56591      1.43939      9.88199        -0.000165     -0.005062      0.000697
      0.77554     -3.49820      7.71998        -0.001177     -0.001186      0.000840
      0.88235      5.52346      6.59959         0.000584     -0.000399     -0.001116
      0.81659      1.13085      3.03781         0.002574      0.002556     -0.009608
      0.87976     -1.86741      9.84205         0.002602      0.000253     -0.000469
      0.92654      1.47473      6.70723         0.001918      0.000644      0.008953
      1.56455     -4.91733      9.81221         0.001743     -0.000887      0.000632
      1.92124     -1.11321      7.55621         0.000660     -0.002764     -0.002601
      1.88839     -0.50627      4.84576        -0.007861      0.005108     -0.000391
     -2.11122      1.01314     12.23033         0.000357     -0.000492      0.000390
     -5.83038     -1.31966      7.22187        -0.000242      0.000338      0.000415
     -1.67257      5.98738      7.17658         0.001173     -0.002196      0.002643
      3.42121      1.20948      3.53134         0.001155     -0.001788      0.002224
      3.74703      0.88173      6.56183         0.000819     -0.001375     -0.000948
      4.57395      3.38030      6.99365        -0.000372     -0.000262     -0.001025
     -4.59946     -1.82501      8.15622        -0.000714      0.001292      0.001190
     -1.84714     -0.26656      8.21235         0.000146      0.000586      0.000195
     -1.84333     -0.32919     11.35746         0.000358      0.000252     -0.001023
     -0.64239      5.02594      6.36302         0.000746     -0.000675      0.000035
     -0.58116      1.96286      6.47694         0.004580     -0.001821      0.002588
     -0.53723      1.97709      3.33656         0.004213     -0.000418     -0.002574
      0.73679     -1.94321      8.23324         0.001002     -0.001347     -0.000506
      0.77069     -1.94637     11.44757         0.000922     -0.000280     -0.001084
      0.93252     -4.99427      8.32305         0.001183     -0.001632      0.001704
      2.13278      0.28034      3.35263        -0.000404      0.001670     -0.002253
      4.97988      1.87838      6.45471         0.000681     -0.000968      0.000458
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29903562 eV

  ML energy  without entropy=     -320.29903562  ML energy(sigma->0) =     -320.29903562

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.84463175 E(eV): -.32029904E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1652  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59680   -14.42453   -11.76922    -0.07654    -0.30466     0.08704
  in kB     -27.07570   -28.72397   -23.43638    -0.15242    -0.60668     0.17333
  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.   -27.076     -28.724     -23.436      -0.153      -0.607       0.173
  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)
 -----------------------------------------------------------------------------------
      2.16053      0.27492      6.58106         0.000459     -0.000242      0.001545
     -4.31957      2.21245      9.07063        -0.003966     -0.002572      0.000534
      0.86905     -1.59063      4.81734        -0.011023      0.008687     -0.000952
     -0.09766     -1.15343      5.11053        -0.002310      0.003324     -0.000451
      0.82884     -2.02553      3.80975        -0.002958      0.002164     -0.000261
      1.19574     -2.35083      5.53699        -0.003779      0.001730     -0.000195
     -5.06098     -1.75145      9.71255        -0.000814      0.001521      0.000470
     -4.19491     -3.36474      7.80450        -0.000947      0.000747      0.000712
     -3.33214     -0.84844      7.90941         0.000082      0.000003      0.000568
     -1.67848      0.10403      9.79483        -0.000265      0.001698     -0.000197
     -1.71671      1.33422      2.44168        -0.000713      0.000238      0.002303
     -1.66180      1.08085      7.32877        -0.000236     -0.000755     -0.001686
     -0.97706      1.84857      4.89157         0.009467     -0.004825      0.000025
     -0.79179      3.52061      6.93885        -0.000065     -0.000792     -0.001695
     -0.74147     -1.38239      7.78472         0.000446      0.000120      0.001352
     -0.51196     -1.06505     11.93057         0.000258     -0.000247     -0.001428
     -4.56591      1.43922      9.88201        -0.000183     -0.005019      0.000707
      0.77550     -3.49824      7.72001        -0.001177     -0.001185      0.000839
      0.88237      5.52345      6.59956         0.000582     -0.000400     -0.001114
      0.81667      1.13094      3.03750         0.002565      0.002548     -0.009583
      0.87984     -1.86740      9.84203         0.002597      0.000254     -0.000474
      0.92660      1.47475      6.70751         0.001911      0.000641      0.008932
      1.56461     -4.91735      9.81223         0.001735     -0.000884      0.000623
      1.92126     -1.11329      7.55613         0.000656     -0.002761     -0.002599
      1.88814     -0.50611      4.84574        -0.007835      0.005096     -0.000390
     -2.11120      1.01312     12.23034         0.000353     -0.000493      0.000388
     -5.83038     -1.31965      7.22189        -0.000246      0.000338      0.000414
     -1.67253      5.98731      7.17666         0.001169     -0.002190      0.002635
      3.42125      1.20942      3.53141         0.001148     -0.001783      0.002218
      3.74706      0.88169      6.56180         0.000813     -0.001371     -0.000941
      4.57393      3.38030      6.99362        -0.000374     -0.000257     -0.001023
     -4.59947     -1.82498      8.15624        -0.000712      0.001290      0.001187
     -1.84713     -0.26655      8.21236         0.000142      0.000585      0.000187
     -1.84332     -0.32919     11.35744         0.000355      0.000250     -0.001025
     -0.64237      5.02592      6.36302         0.000740     -0.000677      0.000035
     -0.58108      1.96283      6.47699         0.004569     -0.001814      0.002582
     -0.53715      1.97708      3.33651         0.004201     -0.000412     -0.002562
      0.73681     -1.94323      8.23323         0.000998     -0.001346     -0.000504
      0.77071     -1.94637     11.44755         0.000917     -0.000276     -0.001088
      0.93254     -4.99430      8.32308         0.001174     -0.001632      0.001702
      2.13277      0.28037      3.35259        -0.000408      0.001663     -0.002246
      4.97990      1.87836      6.45472         0.000675     -0.000969      0.000458
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29907118 eV

  ML energy  without entropy=     -320.29907118  ML energy(sigma->0) =     -320.29907118

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.84619672 E(eV): -.32029907E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1653  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59678   -14.42391   -11.76937    -0.07794    -0.30450     0.08666
  in kB     -27.07566   -28.72275   -23.43668    -0.15520    -0.60636     0.17257
  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.   -27.075     -28.723     -23.437      -0.155      -0.606       0.173
  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)
 -----------------------------------------------------------------------------------
      2.16054      0.27491      6.58109         0.000454     -0.000240      0.001541
     -4.31974      2.21233      9.07064        -0.003954     -0.002538      0.000551
      0.86856     -1.59025      4.81730        -0.010952      0.008629     -0.000941
     -0.09807     -1.15284      5.11044        -0.002293      0.003297     -0.000440
      0.82833     -2.02516      3.80970        -0.002943      0.002155     -0.000260
      1.19507     -2.35053      5.53696        -0.003749      0.001720     -0.000201
     -5.06101     -1.75140      9.71257        -0.000812      0.001514      0.000469
     -4.19494     -3.36471      7.80452        -0.000942      0.000746      0.000706
     -3.33214     -0.84844      7.90943         0.000080      0.000006      0.000564
     -1.67848      0.10408      9.79482        -0.000270      0.001696     -0.000199
     -1.71673      1.33423      2.44175        -0.000712      0.000240      0.002300
     -1.66181      1.08083      7.32872        -0.000236     -0.000755     -0.001688
     -0.97676      1.84842      4.89157         0.009449     -0.004802      0.000012
     -0.79179      3.52059      6.93879        -0.000065     -0.000789     -0.001688
     -0.74146     -1.38239      7.78477         0.000443      0.000118      0.001347
     -0.51195     -1.06506     11.93053         0.000254     -0.000243     -0.001430
     -4.56591      1.43906      9.88203        -0.000201     -0.004975      0.000717
      0.77547     -3.49828      7.72004        -0.001176     -0.001184      0.000839
      0.88239      5.52344      6.59952         0.000579     -0.000400     -0.001112
      0.81676      1.13102      3.03720         0.002556      0.002540     -0.009557
      0.87992     -1.86739      9.84202         0.002593      0.000255     -0.000479
      0.92666      1.47477      6.70780         0.001905      0.000639      0.008909
      1.56466     -4.91738      9.81225         0.001728     -0.000887      0.000623
      1.92128     -1.11338      7.55605         0.000652     -0.002758     -0.002597
      1.88789     -0.50595      4.84573        -0.007810      0.005083     -0.000389
     -2.11119      1.01311     12.23035         0.000348     -0.000494      0.000387
     -5.83039     -1.31964      7.22190        -0.000250      0.000337      0.000413
     -1.67249      5.98724      7.17675         0.001164     -0.002185      0.002627
      3.42128      1.20936      3.53148         0.001141     -0.001778      0.002213
      3.74709      0.88164      6.56177         0.000808     -0.001366     -0.000933
      4.57392      3.38029      6.99359        -0.000377     -0.000250     -0.001022
     -4.59948     -1.82496      8.15627        -0.000710      0.001288      0.001184
     -1.84713     -0.26654      8.21236         0.000139      0.000584      0.000179
     -1.84331     -0.32919     11.35742         0.000351      0.000249     -0.001027
     -0.64236      5.02591      6.36302         0.000735     -0.000678      0.000035
     -0.58100      1.96280      6.47703         0.004558     -0.001807      0.002577
     -0.53708      1.97707      3.33647         0.004189     -0.000405     -0.002550
      0.73682     -1.94326      8.23322         0.000994     -0.001346     -0.000502
      0.77073     -1.94638     11.44753         0.000912     -0.000273     -0.001092
      0.93256     -4.99433      8.32311         0.001164     -0.001631      0.001699
      2.13277      0.28040      3.35255        -0.000412      0.001656     -0.002240
      4.97991      1.87834      6.45472         0.000669     -0.000969      0.000457
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29910661 eV

  ML energy  without entropy=     -320.29910661  ML energy(sigma->0) =     -320.29910661

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.84776130 E(eV): -.32029911E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1654  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59676   -14.42331   -11.76953    -0.07933    -0.30433     0.08628
  in kB     -27.07562   -28.72154   -23.43700    -0.15798    -0.60603     0.17181
  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.   -27.075     -28.721     -23.437      -0.158      -0.606       0.172
  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)
 -----------------------------------------------------------------------------------
      2.16055      0.27491      6.58112         0.000448     -0.000238      0.001538
     -4.31991      2.21221      9.07066        -0.003942     -0.002505      0.000569
      0.86808     -1.58987      4.81726        -0.010880      0.008571     -0.000929
     -0.09848     -1.15224      5.11035        -0.002277      0.003270     -0.000430
      0.82781     -2.02479      3.80966        -0.002928      0.002145     -0.000259
      1.19439     -2.35022      5.53694        -0.003720      0.001712     -0.000208
     -5.06103     -1.75136      9.71258        -0.000810      0.001507      0.000469
     -4.19497     -3.36469      7.80454        -0.000937      0.000746      0.000700
     -3.33214     -0.84844      7.90945         0.000077      0.000008      0.000559
     -1.67849      0.10414      9.79482        -0.000274      0.001693     -0.000202
     -1.71675      1.33424      2.44182        -0.000712      0.000242      0.002296
     -1.66182      1.08080      7.32867        -0.000235     -0.000756     -0.001691
     -0.97647      1.84826      4.89157         0.009430     -0.004780      0.000001
     -0.79179      3.52056      6.93874        -0.000066     -0.000788     -0.001680
     -0.74145     -1.38238      7.78481         0.000440      0.000116      0.001343
     -0.51194     -1.06507     11.93048         0.000250     -0.000239     -0.001431
     -4.56591      1.43889      9.88205        -0.000219     -0.004931      0.000727
      0.77543     -3.49831      7.72006        -0.001175     -0.001183      0.000838
      0.88241      5.52343      6.59949         0.000576     -0.000401     -0.001110
      0.81684      1.13110      3.03690         0.002548      0.002531     -0.009531
      0.88000     -1.86739      9.84201         0.002589      0.000256     -0.000482
      0.92672      1.47479      6.70808         0.001898      0.000637      0.008886
      1.56472     -4.91741      9.81227         0.001720     -0.000889      0.000624
      1.92131     -1.11347      7.55597         0.000648     -0.002754     -0.002595
      1.88764     -0.50579      4.84572        -0.007784      0.005071     -0.000387
     -2.11118      1.01309     12.23037         0.000343     -0.000495      0.000386
     -5.83040     -1.31963      7.22191        -0.000255      0.000336      0.000411
     -1.67245      5.98717      7.17683         0.001160     -0.002180      0.002619
      3.42132      1.20931      3.53155         0.001134     -0.001773      0.002207
      3.74711      0.88160      6.56174         0.000802     -0.001362     -0.000925
      4.57391      3.38028      6.99356        -0.000379     -0.000244     -0.001021
     -4.59949     -1.82494      8.15629        -0.000708      0.001286      0.001180
     -1.84713     -0.26653      8.21237         0.000136      0.000582      0.000171
     -1.84330     -0.32918     11.35740         0.000347      0.000248     -0.001029
     -0.64235      5.02590      6.36302         0.000730     -0.000679      0.000036
     -0.58092      1.96276      6.47708         0.004548     -0.001800      0.002572
     -0.53700      1.97706      3.33642         0.004178     -0.000398     -0.002539
      0.73684     -1.94328      8.23321         0.000990     -0.001346     -0.000502
      0.77074     -1.94638     11.44751         0.000908     -0.000270     -0.001095
      0.93258     -4.99436      8.32314         0.001154     -0.001631      0.001694
      2.13276      0.28043      3.35251        -0.000417      0.001650     -0.002234
      4.97992      1.87833      6.45473         0.000664     -0.000968      0.000458
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29914189 eV

  ML energy  without entropy=     -320.29914189  ML energy(sigma->0) =     -320.29914189

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.84932550 E(eV): -.32029914E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1655  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59677   -14.42286   -11.76977    -0.08067    -0.30428     0.08594
  in kB     -27.07563   -28.72066   -23.43748    -0.16064    -0.60593     0.17113
  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.   -27.075     -28.721     -23.437      -0.161      -0.606       0.171
  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)
 -----------------------------------------------------------------------------------
      2.16056      0.27490      6.58115         0.000442     -0.000237      0.001534
     -4.32008      2.21209      9.07067        -0.003930     -0.002471      0.000585
      0.86759     -1.58948      4.81722        -0.010808      0.008513     -0.000920
     -0.09888     -1.15165      5.11026        -0.002262      0.003243     -0.000420
      0.82730     -2.02441      3.80962        -0.002927      0.002177     -0.000230
      1.19371     -2.34991      5.53691        -0.003690      0.001702     -0.000215
     -5.06106     -1.75131      9.71260        -0.000808      0.001501      0.000468
     -4.19500     -3.36467      7.80457        -0.000933      0.000747      0.000694
     -3.33213     -0.84844      7.90947         0.000075      0.000011      0.000555
     -1.67850      0.10419      9.79481        -0.000279      0.001690     -0.000205
     -1.71678      1.33424      2.44190        -0.000712      0.000243      0.002292
     -1.66183      1.08078      7.32862        -0.000234     -0.000755     -0.001695
     -0.97617      1.84810      4.89157         0.009411     -0.004758     -0.000006
     -0.79179      3.52054      6.93868        -0.000067     -0.000788     -0.001673
     -0.74143     -1.38238      7.78486         0.000436      0.000114      0.001339
     -0.51193     -1.06508     11.93044         0.000246     -0.000236     -0.001432
     -4.56591      1.43872      9.88207        -0.000236     -0.004886      0.000737
      0.77539     -3.49835      7.72009        -0.001174     -0.001182      0.000838
      0.88243      5.52341      6.59945         0.000572     -0.000402     -0.001108
      0.81692      1.13118      3.03659         0.002539      0.002522     -0.009505
      0.88009     -1.86738      9.84199         0.002584      0.000257     -0.000484
      0.92678      1.47481      6.70836         0.001890      0.000635      0.008863
      1.56477     -4.91743      9.81229         0.001713     -0.000891      0.000626
      1.92133     -1.11355      7.55589         0.000644     -0.002750     -0.002593
      1.88739     -0.50563      4.84571        -0.007757      0.005057     -0.000386
     -2.11117      1.01308     12.23038         0.000339     -0.000496      0.000385
     -5.83040     -1.31962      7.22193        -0.000259      0.000335      0.000410
     -1.67242      5.98710      7.17692         0.001156     -0.002175      0.002610
      3.42136      1.20925      3.53162         0.001126     -0.001767      0.002201
      3.74714      0.88156      6.56170         0.000797     -0.001358     -0.000918
      4.57390      3.38027      6.99353        -0.000381     -0.000237     -0.001021
     -4.59951     -1.82491      8.15631        -0.000706      0.001283      0.001176
     -1.84712     -0.26652      8.21237         0.000134      0.000580      0.000165
     -1.84330     -0.32918     11.35739         0.000342      0.000247     -0.001031
     -0.64233      5.02589      6.36302         0.000726     -0.000678      0.000036
     -0.58083      1.96273      6.47713         0.004551     -0.001835      0.002539
     -0.53693      1.97705      3.33638         0.004167     -0.000392     -0.002529
      0.73686     -1.94331      8.23320         0.000986     -0.001346     -0.000503
      0.77076     -1.94639     11.44749         0.000904     -0.000268     -0.001099
      0.93261     -4.99439      8.32317         0.001145     -0.001630      0.001689
      2.13275      0.28046      3.35247        -0.000423      0.001644     -0.002229
      4.97994      1.87831      6.45474         0.000660     -0.000966      0.000458
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29917705 eV

  ML energy  without entropy=     -320.29917705  ML energy(sigma->0) =     -320.29917705

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.85088932 E(eV): -.32029918E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1656  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59675   -14.42226   -11.76993    -0.08206    -0.30412     0.08556
  in kB     -27.07561   -28.71946   -23.43780    -0.16340    -0.60561     0.17038
  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.   -27.075     -28.719     -23.438      -0.164      -0.606       0.170
  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)
 -----------------------------------------------------------------------------------
      2.16057      0.27490      6.58118         0.000436     -0.000237      0.001531
     -4.32025      2.21197      9.07069        -0.003918     -0.002437      0.000602
      0.86711     -1.58910      4.81717        -0.010738      0.008466     -0.000898
     -0.09929     -1.15106      5.11017        -0.002247      0.003217     -0.000408
      0.82679     -2.02404      3.80957        -0.002913      0.002161     -0.000243
      1.19304     -2.34960      5.53688        -0.003660      0.001689     -0.000219
     -5.06109     -1.75126      9.71261        -0.000806      0.001494      0.000466
     -4.19503     -3.36464      7.80459        -0.000928      0.000747      0.000688
     -3.33213     -0.84844      7.90948         0.000073      0.000014      0.000551
     -1.67851      0.10425      9.79481        -0.000283      0.001688     -0.000209
     -1.71680      1.33425      2.44197        -0.000713      0.000245      0.002287
     -1.66183      1.08075      7.32856        -0.000233     -0.000755     -0.001698
     -0.97586      1.84795      4.89157         0.009392     -0.004736     -0.000009
     -0.79179      3.52051      6.93863        -0.000067     -0.000790     -0.001666
     -0.74142     -1.38238      7.78490         0.000432      0.000113      0.001336
     -0.51192     -1.06509     11.93039         0.000244     -0.000233     -0.001433
     -4.56591      1.43855      9.88209        -0.000254     -0.004842      0.000747
      0.77536     -3.49839      7.72011        -0.001172     -0.001181      0.000837
      0.88245      5.52340      6.59942         0.000568     -0.000403     -0.001106
      0.81700      1.13126      3.03628         0.002531      0.002513     -0.009478
      0.88017     -1.86737      9.84198         0.002580      0.000258     -0.000484
      0.92684      1.47483      6.70865         0.001884      0.000633      0.008840
      1.56483     -4.91746      9.81231         0.001706     -0.000894      0.000627
      1.92135     -1.11364      7.55581         0.000640     -0.002745     -0.002592
      1.88714     -0.50546      4.84569        -0.007730      0.005044     -0.000384
     -2.11115      1.01306     12.23039         0.000334     -0.000497      0.000384
     -5.83041     -1.31961      7.22194        -0.000263      0.000334      0.000410
     -1.67238      5.98703      7.17700         0.001151     -0.002170      0.002602
      3.42140      1.20919      3.53169         0.001119     -0.001762      0.002196
      3.74717      0.88151      6.56167         0.000792     -0.001353     -0.000911
      4.57389      3.38026      6.99349        -0.000382     -0.000232     -0.001021
     -4.59952     -1.82489      8.15633        -0.000706      0.001280      0.001171
     -1.84712     -0.26651      8.21238         0.000132      0.000577      0.000159
     -1.84329     -0.32917     11.35737         0.000336      0.000246     -0.001033
     -0.64232      5.02588      6.36302         0.000722     -0.000677      0.000037
     -0.58075      1.96270      6.47717         0.004540     -0.001827      0.002532
     -0.53685      1.97705      3.33633         0.004158     -0.000385     -0.002521
      0.73688     -1.94333      8.23319         0.000981     -0.001346     -0.000506
      0.77078     -1.94640     11.44747         0.000900     -0.000265     -0.001102
      0.93263     -4.99441      8.32320         0.001136     -0.001629      0.001682
      2.13275      0.28049      3.35243        -0.000428      0.001638     -0.002223
      4.97995      1.87829      6.45475         0.000656     -0.000963      0.000460
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29921208 eV

  ML energy  without entropy=     -320.29921208  ML energy(sigma->0) =     -320.29921208

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.85245287 E(eV): -.32029921E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1657  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59674   -14.42166   -11.77009    -0.08344    -0.30396     0.08518
  in kB     -27.07558   -28.71827   -23.43811    -0.16616    -0.60529     0.16962
  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.   -27.075     -28.718     -23.438      -0.166      -0.605       0.170
  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)
 -----------------------------------------------------------------------------------
      2.16058      0.27489      6.58121         0.000429     -0.000237      0.001528
     -4.32042      2.21185      9.07070        -0.003906     -0.002404      0.000618
      0.86663     -1.58872      4.81713        -0.010669      0.008425     -0.000873
     -0.09969     -1.15047      5.11008        -0.002232      0.003192     -0.000395
      0.82627     -2.02366      3.80953        -0.002899      0.002142     -0.000262
      1.19237     -2.34929      5.53685        -0.003628      0.001673     -0.000221
     -5.06111     -1.75121      9.71263        -0.000804      0.001487      0.000465
     -4.19506     -3.36462      7.80461        -0.000923      0.000748      0.000681
     -3.33213     -0.84844      7.90950         0.000070      0.000017      0.000546
     -1.67851      0.10430      9.79480        -0.000287      0.001685     -0.000213
     -1.71682      1.33426      2.44204        -0.000713      0.000246      0.002282
     -1.66184      1.08073      7.32851        -0.000232     -0.000754     -0.001703
     -0.97556      1.84779      4.89157         0.009372     -0.004715     -0.000010
     -0.79179      3.52049      6.93857        -0.000068     -0.000793     -0.001659
     -0.74140     -1.38237      7.78494         0.000429      0.000111      0.001333
     -0.51192     -1.06510     11.93035         0.000242     -0.000230     -0.001433
     -4.56591      1.43839      9.88211        -0.000271     -0.004798      0.000757
      0.77532     -3.49842      7.72014        -0.001171     -0.001180      0.000837
      0.88246      5.52339      6.59938         0.000565     -0.000404     -0.001104
      0.81709      1.13134      3.03598         0.002522      0.002504     -0.009450
      0.88025     -1.86737      9.84196         0.002576      0.000258     -0.000484
      0.92690      1.47485      6.70893         0.001877      0.000630      0.008815
      1.56489     -4.91749      9.81233         0.001699     -0.000896      0.000628
      1.92137     -1.11373      7.55573         0.000636     -0.002739     -0.002590
      1.88689     -0.50530      4.84568        -0.007703      0.005032     -0.000381
     -2.11114      1.01305     12.23040         0.000329     -0.000497      0.000384
     -5.83042     -1.31960      7.22195        -0.000266      0.000332      0.000409
     -1.67234      5.98696      7.17708         0.001147     -0.002164      0.002594
      3.42144      1.20914      3.53176         0.001112     -0.001757      0.002190
      3.74719      0.88147      6.56164         0.000787     -0.001349     -0.000903
      4.57388      3.38025      6.99346        -0.000384     -0.000228     -0.001022
     -4.59953     -1.82487      8.15635        -0.000706      0.001277      0.001165
     -1.84712     -0.26650      8.21238         0.000130      0.000574      0.000153
     -1.84328     -0.32917     11.35735         0.000329      0.000246     -0.001036
     -0.64230      5.02586      6.36302         0.000719     -0.000677      0.000038
     -0.58067      1.96266      6.47722         0.004527     -0.001819      0.002524
     -0.53677      1.97704      3.33628         0.004149     -0.000378     -0.002516
      0.73690     -1.94335      8.23319         0.000976     -0.001346     -0.000509
      0.77079     -1.94640     11.44745         0.000896     -0.000262     -0.001105
      0.93265     -4.99444      8.32323         0.001127     -0.001628      0.001676
      2.13274      0.28053      3.35239        -0.000434      0.001632     -0.002217
      4.97996      1.87827      6.45476         0.000651     -0.000959      0.000463
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29924697 eV

  ML energy  without entropy=     -320.29924697  ML energy(sigma->0) =     -320.29924697

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.85401604 E(eV): -.32029925E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1658  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59673   -14.42107   -11.77025    -0.08482    -0.30381     0.08481
  in kB     -27.07555   -28.71709   -23.43845    -0.16891    -0.60499     0.16888
  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.   -27.075     -28.717     -23.438      -0.169      -0.605       0.169
  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)
 -----------------------------------------------------------------------------------
      2.16059      0.27489      6.58124         0.000423     -0.000237      0.001525
     -4.32059      2.21173      9.07072        -0.003894     -0.002370      0.000634
      0.86614     -1.58834      4.81709        -0.010601      0.008385     -0.000856
     -0.10010     -1.14988      5.10999        -0.002219      0.003168     -0.000380
      0.82576     -2.02329      3.80948        -0.002884      0.002125     -0.000276
      1.19170     -2.34899      5.53682        -0.003595      0.001656     -0.000222
     -5.06114     -1.75116      9.71264        -0.000803      0.001480      0.000463
     -4.19509     -3.36460      7.80464        -0.000918      0.000749      0.000676
     -3.33212     -0.84844      7.90952         0.000068      0.000020      0.000542
     -1.67852      0.10436      9.79480        -0.000291      0.001682     -0.000217
     -1.71684      1.33426      2.44212        -0.000714      0.000247      0.002277
     -1.66185      1.08071      7.32846        -0.000230     -0.000754     -0.001707
     -0.97526      1.84763      4.89157         0.009352     -0.004695     -0.000006
     -0.79180      3.52046      6.93852        -0.000068     -0.000796     -0.001653
     -0.74139     -1.38237      7.78499         0.000425      0.000110      0.001329
     -0.51191     -1.06511     11.93030         0.000240     -0.000228     -0.001434
     -4.56592      1.43822      9.88213        -0.000288     -0.004753      0.000767
      0.77528     -3.49846      7.72017        -0.001169     -0.001179      0.000837
      0.88248      5.52338      6.59934         0.000561     -0.000405     -0.001102
      0.81717      1.13143      3.03567         0.002513      0.002495     -0.009423
      0.88033     -1.86736      9.84195         0.002572      0.000259     -0.000483
      0.92696      1.47487      6.70922         0.001872      0.000627      0.008791
      1.56494     -4.91752      9.81235         0.001691     -0.000898      0.000629
      1.92139     -1.11382      7.55564         0.000631     -0.002733     -0.002588
      1.88663     -0.50514      4.84567        -0.007675      0.005020     -0.000377
     -2.11113      1.01303     12.23042         0.000324     -0.000498      0.000384
     -5.83043     -1.31959      7.22196        -0.000268      0.000331      0.000409
     -1.67230      5.98689      7.17717         0.001142     -0.002159      0.002586
      3.42147      1.20908      3.53183         0.001105     -0.001751      0.002184
      3.74722      0.88142      6.56161         0.000783     -0.001344     -0.000896
      4.57387      3.38025      6.99343        -0.000385     -0.000225     -0.001023
     -4.59955     -1.82484      8.15638        -0.000707      0.001274      0.001159
     -1.84712     -0.26648      8.21238         0.000129      0.000570      0.000148
     -1.84328     -0.32916     11.35733         0.000321      0.000246     -0.001038
     -0.64229      5.02585      6.36302         0.000716     -0.000677      0.000040
     -0.58058      1.96263      6.47727         0.004514     -0.001810      0.002515
     -0.53670      1.97703      3.33624         0.004141     -0.000372     -0.002514
      0.73692     -1.94338      8.23318         0.000971     -0.001346     -0.000513
      0.77081     -1.94641     11.44743         0.000891     -0.000260     -0.001108
      0.93267     -4.99447      8.32326         0.001118     -0.001627      0.001670
      2.13273      0.28056      3.35235        -0.000439      0.001625     -0.002212
      4.97997      1.87826      6.45476         0.000647     -0.000954      0.000466
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29928172 eV

  ML energy  without entropy=     -320.29928172  ML energy(sigma->0) =     -320.29928172

      MLFF:  cpu time      0.0098: real time      0.0174
     LOOP+:  cpu time      0.0098: real time      0.0174

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.85557881 E(eV): -.32029928E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1659  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59671   -14.42049   -11.77044    -0.08620    -0.30367     0.08443
  in kB     -27.07553   -28.71593   -23.43882    -0.17166    -0.60470     0.16813
  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.   -27.075     -28.716     -23.439      -0.172      -0.605       0.168
  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)
 -----------------------------------------------------------------------------------
      2.16060      0.27488      6.58127         0.000417     -0.000238      0.001522
     -4.32076      2.21162      9.07074        -0.003882     -0.002337      0.000650
      0.86566     -1.58796      4.81705        -0.010534      0.008338     -0.000853
     -0.10050     -1.14929      5.10991        -0.002207      0.003145     -0.000365
      0.82524     -2.02291      3.80944        -0.002870      0.002112     -0.000277
      1.19103     -2.34868      5.53679        -0.003563      0.001639     -0.000223
     -5.06116     -1.75111      9.71266        -0.000801      0.001473      0.000461
     -4.19512     -3.36457      7.80466        -0.000912      0.000750      0.000670
     -3.33212     -0.84844      7.90954         0.000065      0.000023      0.000538
     -1.67853      0.10441      9.79479        -0.000295      0.001679     -0.000220
     -1.71687      1.33427      2.44219        -0.000714      0.000249      0.002272
     -1.66186      1.08068      7.32840        -0.000229     -0.000755     -0.001711
     -0.97495      1.84748      4.89157         0.009332     -0.004675     -0.000001
     -0.79180      3.52044      6.93846        -0.000068     -0.000799     -0.001647
     -0.74137     -1.38236      7.78503         0.000421      0.000108      0.001326
     -0.51190     -1.06511     11.93026         0.000239     -0.000225     -0.001435
     -4.56592      1.43805      9.88215        -0.000304     -0.004708      0.000776
      0.77524     -3.49850      7.72019        -0.001168     -0.001177      0.000836
      0.88250      5.52336      6.59931         0.000558     -0.000405     -0.001100
      0.81725      1.13151      3.03536         0.002504      0.002486     -0.009394
      0.88042     -1.86735      9.84193         0.002567      0.000260     -0.000482
      0.92703      1.47490      6.70951         0.001866      0.000623      0.008766
      1.56500     -4.91754      9.81237         0.001683     -0.000900      0.000628
      1.92141     -1.11390      7.55556         0.000627     -0.002727     -0.002587
      1.88638     -0.50497      4.84566        -0.007646      0.005008     -0.000372
     -2.11112      1.01301     12.23043         0.000319     -0.000499      0.000383
     -5.83043     -1.31958      7.22198        -0.000269      0.000329      0.000410
     -1.67226      5.98682      7.17725         0.001137     -0.002153      0.002578
      3.42151      1.20902      3.53191         0.001097     -0.001746      0.002178
      3.74725      0.88138      6.56158         0.000778     -0.001339     -0.000888
      4.57386      3.38024      6.99340        -0.000386     -0.000224     -0.001024
     -4.59956     -1.82482      8.15640        -0.000709      0.001272      0.001152
     -1.84711     -0.26647      8.21239         0.000127      0.000567      0.000143
     -1.84327     -0.32916     11.35731         0.000313      0.000247     -0.001041
     -0.64228      5.02584      6.36302         0.000713     -0.000678      0.000042
     -0.58050      1.96260      6.47732         0.004501     -0.001802      0.002505
     -0.53662      1.97702      3.33619         0.004133     -0.000366     -0.002513
      0.73693     -1.94340      8.23317         0.000966     -0.001346     -0.000518
      0.77083     -1.94641     11.44741         0.000887     -0.000257     -0.001111
      0.93269     -4.99450      8.32329         0.001109     -0.001625      0.001665
      2.13273      0.28059      3.35231        -0.000444      0.001619     -0.002207
      4.97999      1.87824      6.45477         0.000642     -0.000948      0.000469
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29931634 eV

  ML energy  without entropy=     -320.29931634  ML energy(sigma->0) =     -320.29931634

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.85714120 E(eV): -.32029932E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1660  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59671   -14.41992   -11.77065    -0.08758    -0.30353     0.08405
  in kB     -27.07551   -28.71480   -23.43924    -0.17440    -0.60442     0.16738
  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.   -27.075     -28.715     -23.439      -0.175      -0.604       0.167
  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)
 -----------------------------------------------------------------------------------
      2.16061      0.27488      6.58130         0.000412     -0.000237      0.001519
     -4.32093      2.21150      9.07076        -0.003870     -0.002305      0.000666
      0.86518     -1.58758      4.81701        -0.010467      0.008283     -0.000859
     -0.10091     -1.14870      5.10982        -0.002193      0.003122     -0.000350
      0.82472     -2.02253      3.80940        -0.002856      0.002106     -0.000265
      1.19036     -2.34838      5.53675        -0.003532      0.001625     -0.000227
     -5.06119     -1.75106      9.71268        -0.000799      0.001466      0.000459
     -4.19516     -3.36455      7.80468        -0.000907      0.000750      0.000664
     -3.33212     -0.84844      7.90956         0.000061      0.000026      0.000534
     -1.67854      0.10446      9.79478        -0.000299      0.001677     -0.000223
     -1.71689      1.33428      2.44226        -0.000713      0.000251      0.002267
     -1.66186      1.08066      7.32835        -0.000228     -0.000757     -0.001714
     -0.97465      1.84732      4.89157         0.009311     -0.004655      0.000004
     -0.79180      3.52041      6.93841        -0.000068     -0.000801     -0.001641
     -0.74136     -1.38236      7.78507         0.000418      0.000106      0.001323
     -0.51189     -1.06512     11.93021         0.000238     -0.000223     -0.001435
     -4.56592      1.43789      9.88217        -0.000321     -0.004662      0.000786
      0.77521     -3.49854      7.72022        -0.001166     -0.001176      0.000835
      0.88252      5.52335      6.59927         0.000555     -0.000406     -0.001098
      0.81733      1.13159      3.03505         0.002494      0.002478     -0.009366
      0.88050     -1.86734      9.84192         0.002563      0.000261     -0.000482
      0.92709      1.47492      6.70979         0.001861      0.000620      0.008740
      1.56506     -4.91757      9.81239         0.001675     -0.000902      0.000626
      1.92143     -1.11399      7.55548         0.000623     -0.002721     -0.002584
      1.88613     -0.50481      4.84564        -0.007617      0.004997     -0.000367
     -2.11111      1.01300     12.23044         0.000315     -0.000499      0.000383
     -5.83044     -1.31956      7.22199        -0.000270      0.000328      0.000411
     -1.67223      5.98675      7.17734         0.001132     -0.002147      0.002571
      3.42155      1.20897      3.53198         0.001089     -0.001741      0.002173
      3.74727      0.88133      6.56155         0.000774     -0.001334     -0.000880
      4.57384      3.38023      6.99336        -0.000387     -0.000224     -0.001025
     -4.59957     -1.82480      8.15642        -0.000711      0.001270      0.001145
     -1.84711     -0.26646      8.21239         0.000126      0.000565      0.000137
     -1.84326     -0.32915     11.35729         0.000305      0.000247     -0.001045
     -0.64226      5.02583      6.36302         0.000709     -0.000680      0.000043
     -0.58041      1.96256      6.47736         0.004488     -0.001795      0.002494
     -0.53654      1.97701      3.33614         0.004125     -0.000360     -0.002514
      0.73695     -1.94343      8.23316         0.000960     -0.001345     -0.000523
      0.77084     -1.94642     11.44739         0.000882     -0.000253     -0.001113
      0.93272     -4.99453      8.32333         0.001101     -0.001624      0.001661
      2.13272      0.28062      3.35226        -0.000449      0.001613     -0.002201
      4.98000      1.87822      6.45478         0.000636     -0.000941      0.000473
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29935081 eV

  ML energy  without entropy=     -320.29935081  ML energy(sigma->0) =     -320.29935081

      MLFF:  cpu time      0.0098: real time      0.0171
     LOOP+:  cpu time      0.0098: real time      0.0171

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.85870322 E(eV): -.32029935E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1661  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59671   -14.41936   -11.77088    -0.08895    -0.30339     0.08369
  in kB     -27.07551   -28.71368   -23.43970    -0.17713    -0.60415     0.16665
  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.   -27.075     -28.714     -23.440      -0.177      -0.604       0.167
  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)
 -----------------------------------------------------------------------------------
      2.16062      0.27488      6.58132         0.000407     -0.000237      0.001516
     -4.32110      2.21139      9.07078        -0.003856     -0.002272      0.000680
      0.86470     -1.58720      4.81696        -0.010402      0.008223     -0.000867
     -0.10131     -1.14812      5.10974        -0.002178      0.003098     -0.000335
      0.82421     -2.02215      3.80935        -0.002842      0.002104     -0.000248
      1.18970     -2.34807      5.53672        -0.003503      0.001615     -0.000234
     -5.06122     -1.75101      9.71269        -0.000797      0.001459      0.000457
     -4.19519     -3.36452      7.80471        -0.000902      0.000750      0.000658
     -3.33211     -0.84844      7.90958         0.000058      0.000028      0.000530
     -1.67854      0.10452      9.79478        -0.000303      0.001674     -0.000226
     -1.71691      1.33428      2.44234        -0.000712      0.000253      0.002263
     -1.66187      1.08063      7.32830        -0.000228     -0.000759     -0.001717
     -0.97434      1.84716      4.89158         0.009290     -0.004636      0.000009
     -0.79180      3.52038      6.93835        -0.000068     -0.000801     -0.001635
     -0.74134     -1.38236      7.78512         0.000414      0.000104      0.001320
     -0.51188     -1.06513     11.93017         0.000237     -0.000221     -0.001436
     -4.56593      1.43772      9.88220        -0.000337     -0.004617      0.000796
      0.77517     -3.49858      7.72025        -0.001164     -0.001175      0.000834
      0.88254      5.52334      6.59924         0.000553     -0.000406     -0.001097
      0.81742      1.13167      3.03474         0.002484      0.002469     -0.009336
      0.88059     -1.86733      9.84190         0.002559      0.000263     -0.000482
      0.92715      1.47494      6.71008         0.001856      0.000616      0.008714
      1.56511     -4.91760      9.81241         0.001667     -0.000903      0.000624
      1.92145     -1.11408      7.55539         0.000618     -0.002716     -0.002582
      1.88587     -0.50464      4.84563        -0.007588      0.004986     -0.000363
     -2.11109      1.01298     12.23045         0.000310     -0.000500      0.000382
     -5.83045     -1.31955      7.22200        -0.000271      0.000326      0.000412
     -1.67219      5.98668      7.17742         0.001128     -0.002140      0.002563
      3.42159      1.20891      3.53205         0.001081     -0.001736      0.002167
      3.74730      0.88129      6.56152         0.000770     -0.001329     -0.000873
      4.57383      3.38022      6.99333        -0.000388     -0.000224     -0.001026
     -4.59958     -1.82477      8.15644        -0.000713      0.001268      0.001138
     -1.84711     -0.26645      8.21240         0.000124      0.000563      0.000131
     -1.84326     -0.32915     11.35728         0.000296      0.000247     -0.001048
     -0.64225      5.02582      6.36302         0.000705     -0.000683      0.000045
     -0.58033      1.96253      6.47741         0.004476     -0.001788      0.002482
     -0.53646      1.97701      3.33610         0.004117     -0.000355     -0.002514
      0.73697     -1.94345      8.23315         0.000955     -0.001344     -0.000528
      0.77086     -1.94642     11.44737         0.000878     -0.000250     -0.001114
      0.93274     -4.99456      8.32336         0.001093     -0.001623      0.001658
      2.13271      0.28065      3.35222        -0.000454      0.001606     -0.002195
      4.98001      1.87820      6.45479         0.000630     -0.000934      0.000477
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29938516 eV

  ML energy  without entropy=     -320.29938516  ML energy(sigma->0) =     -320.29938516

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.86026487 E(eV): -.32029939E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1662  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59671   -14.41880   -11.77112    -0.09032    -0.30325     0.08331
  in kB     -27.07552   -28.71258   -23.44016    -0.17986    -0.60388     0.16590
  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.   -27.075     -28.712     -23.440      -0.180      -0.604       0.166
  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)
 -----------------------------------------------------------------------------------
      2.16063      0.27487      6.58135         0.000402     -0.000236      0.001514
     -4.32127      2.21127      9.07080        -0.003844     -0.002240      0.000694
      0.86421     -1.58682      4.81692        -0.010338      0.008163     -0.000866
     -0.10172     -1.14753      5.10966        -0.002160      0.003073     -0.000321
      0.82369     -2.02177      3.80931        -0.002829      0.002101     -0.000234
      1.18903     -2.34777      5.53669        -0.003475      0.001607     -0.000243
     -5.06124     -1.75096      9.71271        -0.000795      0.001451      0.000456
     -4.19522     -3.36450      7.80473        -0.000896      0.000749      0.000652
     -3.33211     -0.84844      7.90960         0.000055      0.000031      0.000526
     -1.67855      0.10457      9.79477        -0.000307      0.001671     -0.000228
     -1.71694      1.33429      2.44241        -0.000710      0.000255      0.002260
     -1.66188      1.08061      7.32824        -0.000228     -0.000763     -0.001719
     -0.97403      1.84700      4.89158         0.009269     -0.004616      0.000013
     -0.79180      3.52036      6.93830        -0.000068     -0.000800     -0.001630
     -0.74133     -1.38235      7.78516         0.000411      0.000101      0.001317
     -0.51187     -1.06514     11.93012         0.000235     -0.000218     -0.001437
     -4.56593      1.43756      9.88222        -0.000353     -0.004572      0.000806
      0.77513     -3.49861      7.72028        -0.001162     -0.001173      0.000833
      0.88256      5.52333      6.59920         0.000550     -0.000407     -0.001095
      0.81750      1.13176      3.03443         0.002473      0.002460     -0.009306
      0.88067     -1.86733      9.84189         0.002554      0.000264     -0.000484
      0.92721      1.47496      6.71037         0.001851      0.000612      0.008688
      1.56517     -4.91763      9.81243         0.001659     -0.000905      0.000621
      1.92148     -1.11417      7.55531         0.000613     -0.002710     -0.002578
      1.88562     -0.50448      4.84562        -0.007558      0.004975     -0.000359
     -2.11108      1.01297     12.23047         0.000306     -0.000501      0.000381
     -5.83046     -1.31954      7.22202        -0.000271      0.000325      0.000413
     -1.67215      5.98660      7.17751         0.001123     -0.002134      0.002556
      3.42162      1.20885      3.53212         0.001073     -0.001731      0.002160
      3.74733      0.88124      6.56149         0.000767     -0.001323     -0.000865
      4.57382      3.38021      6.99330        -0.000389     -0.000225     -0.001027
     -4.59960     -1.82475      8.15646        -0.000715      0.001267      0.001131
     -1.84710     -0.26644      8.21240         0.000121      0.000561      0.000124
     -1.84325     -0.32914     11.35726         0.000288      0.000248     -0.001052
     -0.64224      5.02580      6.36302         0.000701     -0.000688      0.000046
     -0.58025      1.96250      6.47746         0.004465     -0.001784      0.002470
     -0.53639      1.97700      3.33605         0.004108     -0.000349     -0.002514
      0.73699     -1.94348      8.23314         0.000950     -0.001343     -0.000533
      0.77088     -1.94643     11.44735         0.000873     -0.000247     -0.001115
      0.93276     -4.99459      8.32339         0.001085     -0.001622      0.001655
      2.13270      0.28068      3.35218        -0.000458      0.001599     -0.002189
      4.98003      1.87818      6.45480         0.000623     -0.000927      0.000480
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29941936 eV

  ML energy  without entropy=     -320.29941936  ML energy(sigma->0) =     -320.29941936

      MLFF:  cpu time      0.0100: real time      0.0141
     LOOP+:  cpu time      0.0100: real time      0.0141

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.86182616 E(eV): -.32029942E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1663  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59672   -14.41825   -11.77135    -0.09169    -0.30312     0.08295
  in kB     -27.07553   -28.71148   -23.44063    -0.18258    -0.60360     0.16517
  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.   -27.075     -28.711     -23.441      -0.183      -0.604       0.165
  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)
 -----------------------------------------------------------------------------------
      2.16063      0.27487      6.58138         0.000398     -0.000235      0.001511
     -4.32144      2.21116      9.07082        -0.003831     -0.002208      0.000709
      0.86373     -1.58644      4.81688        -0.010274      0.008109     -0.000853
     -0.10212     -1.14695      5.10958        -0.002140      0.003048     -0.000309
      0.82317     -2.02139      3.80926        -0.002817      0.002095     -0.000230
      1.18837     -2.34746      5.53665        -0.003447      0.001599     -0.000251
     -5.06127     -1.75091      9.71272        -0.000793      0.001444      0.000454
     -4.19525     -3.36448      7.80475        -0.000891      0.000748      0.000646
     -3.33211     -0.84844      7.90962         0.000051      0.000033      0.000522
     -1.67856      0.10463      9.79477        -0.000311      0.001668     -0.000229
     -1.71696      1.33430      2.44249        -0.000708      0.000257      0.002256
     -1.66189      1.08059      7.32819        -0.000228     -0.000766     -0.001721
     -0.97373      1.84685      4.89158         0.009247     -0.004597      0.000013
     -0.79181      3.52033      6.93824        -0.000068     -0.000797     -0.001624
     -0.74132     -1.38235      7.78521         0.000409      0.000098      0.001314
     -0.51187     -1.06515     11.93008         0.000234     -0.000215     -0.001437
     -4.56594      1.43739      9.88224        -0.000369     -0.004527      0.000817
      0.77509     -3.49865      7.72030        -0.001160     -0.001172      0.000831
      0.88258      5.52331      6.59916         0.000548     -0.000407     -0.001093
      0.81759      1.13184      3.03412         0.002463      0.002451     -0.009277
      0.88075     -1.86732      9.84187         0.002550      0.000265     -0.000486
      0.92728      1.47498      6.71066         0.001845      0.000609      0.008662
      1.56523     -4.91766      9.81245         0.001650     -0.000907      0.000618
      1.92150     -1.11426      7.55523         0.000607     -0.002705     -0.002575
      1.88536     -0.50431      4.84561        -0.007529      0.004964     -0.000358
     -2.11107      1.01295     12.23048         0.000301     -0.000502      0.000379
     -5.83047     -1.31953      7.22203        -0.000272      0.000324      0.000413
     -1.67211      5.98653      7.17760         0.001118     -0.002128      0.002549
      3.42166      1.20879      3.53219         0.001065     -0.001726      0.002154
      3.74735      0.88120      6.56146         0.000763     -0.001317     -0.000858
      4.57381      3.38021      6.99327        -0.000390     -0.000225     -0.001028
     -4.59961     -1.82473      8.15649        -0.000716      0.001266      0.001125
     -1.84710     -0.26643      8.21240         0.000118      0.000560      0.000118
     -1.84324     -0.32914     11.35724         0.000280      0.000248     -0.001055
     -0.64222      5.02579      6.36302         0.000697     -0.000692      0.000047
     -0.58016      1.96246      6.47751         0.004455     -0.001780      0.002458
     -0.53631      1.97699      3.33600         0.004099     -0.000344     -0.002513
      0.73701     -1.94350      8.23313         0.000945     -0.001342     -0.000537
      0.77090     -1.94643     11.44733         0.000868     -0.000244     -0.001116
      0.93278     -4.99462      8.32342         0.001076     -0.001621      0.001654
      2.13270      0.28071      3.35214        -0.000461      0.001592     -0.002182
      4.98004      1.87817      6.45481         0.000616     -0.000921      0.000483
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29945344 eV

  ML energy  without entropy=     -320.29945344  ML energy(sigma->0) =     -320.29945344

      MLFF:  cpu time      0.0109: real time      0.0120
     LOOP+:  cpu time      0.0109: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.86338711 E(eV): -.32029945E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1664  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59672   -14.41770   -11.77158    -0.09305    -0.30298     0.08258
  in kB     -27.07554   -28.71039   -23.44109    -0.18530    -0.60333     0.16445
  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.   -27.075     -28.710     -23.441      -0.185      -0.603       0.164
  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)
 -----------------------------------------------------------------------------------
      2.16064      0.27486      6.58141         0.000395     -0.000234      0.001507
     -4.32162      2.21105      9.07084        -0.003819     -0.002175      0.000723
      0.86325     -1.58606      4.81684        -0.010210      0.008063     -0.000830
     -0.10253     -1.14637      5.10950        -0.002121      0.003022     -0.000296
      0.82265     -2.02101      3.80922        -0.002806      0.002086     -0.000238
      1.18771     -2.34716      5.53662        -0.003419      0.001588     -0.000257
     -5.06130     -1.75086      9.71274        -0.000791      0.001436      0.000453
     -4.19528     -3.36445      7.80478        -0.000886      0.000746      0.000641
     -3.33211     -0.84844      7.90964         0.000048      0.000036      0.000518
     -1.67857      0.10469      9.79476        -0.000315      0.001666     -0.000231
     -1.71698      1.33431      2.44256        -0.000705      0.000260      0.002253
     -1.66189      1.08056      7.32813        -0.000227     -0.000770     -0.001723
     -0.97342      1.84669      4.89158         0.009226     -0.004578      0.000011
     -0.79181      3.52031      6.93819        -0.000068     -0.000793     -0.001618
     -0.74130     -1.38234      7.78525         0.000406      0.000094      0.001311
     -0.51186     -1.06515     11.93003         0.000232     -0.000212     -0.001438
     -4.56594      1.43723      9.88227        -0.000385     -0.004481      0.000827
      0.77505     -3.49869      7.72033        -0.001157     -0.001170      0.000829
      0.88260      5.52330      6.59913         0.000546     -0.000408     -0.001091
      0.81767      1.13192      3.03380         0.002454      0.002442     -0.009248
      0.88084     -1.86731      9.84186         0.002545      0.000266     -0.000488
      0.92734      1.47500      6.71096         0.001839      0.000606      0.008635
      1.56528     -4.91769      9.81247         0.001642     -0.000908      0.000615
      1.92152     -1.11435      7.55514         0.000602     -0.002700     -0.002572
      1.88511     -0.50415      4.84559        -0.007500      0.004951     -0.000357
     -2.11106      1.01293     12.23049         0.000297     -0.000503      0.000378
     -5.83047     -1.31952      7.22204        -0.000274      0.000322      0.000413
     -1.67207      5.98646      7.17768         0.001114     -0.002123      0.002541
      3.42170      1.20873      3.53227         0.001057     -0.001721      0.002147
      3.74738      0.88115      6.56143         0.000760     -0.001311     -0.000850
      4.57380      3.38020      6.99323        -0.000390     -0.000224     -0.001029
     -4.59962     -1.82470      8.15651        -0.000717      0.001265      0.001119
     -1.84710     -0.26642      8.21241         0.000115      0.000559      0.000111
     -1.84324     -0.32913     11.35722         0.000273      0.000249     -0.001059
     -0.64221      5.02578      6.36303         0.000691     -0.000697      0.000048
     -0.58008      1.96243      6.47756         0.004446     -0.001779      0.002446
     -0.53623      1.97698      3.33595         0.004089     -0.000339     -0.002510
      0.73703     -1.94353      8.23312         0.000940     -0.001341     -0.000540
      0.77091     -1.94644     11.44731         0.000864     -0.000241     -0.001116
      0.93280     -4.99465      8.32345         0.001068     -0.001620      0.001652
      2.13269      0.28074      3.35210        -0.000464      0.001586     -0.002175
      4.98005      1.87815      6.45481         0.000609     -0.000915      0.000486
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29948738 eV

  ML energy  without entropy=     -320.29948738  ML energy(sigma->0) =     -320.29948738

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.86494769 E(eV): -.32029949E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1665  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59673   -14.41716   -11.77182    -0.09442    -0.30284     0.08222
  in kB     -27.07556   -28.70929   -23.44155    -0.18802    -0.60306     0.16374
  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.   -27.075     -28.709     -23.441      -0.188      -0.603       0.164
  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)
 -----------------------------------------------------------------------------------
      2.16065      0.27486      6.58144         0.000392     -0.000232      0.001504
     -4.32179      2.21094      9.07087        -0.003806     -0.002143      0.000737
      0.86277     -1.58568      4.81680        -0.010144      0.008022     -0.000804
     -0.10293     -1.14579      5.10942        -0.002106      0.002998     -0.000284
      0.82214     -2.02063      3.80917        -0.002796      0.002076     -0.000250
      1.18705     -2.34686      5.53658        -0.003389      0.001574     -0.000260
     -5.06132     -1.75081      9.71275        -0.000789      0.001428      0.000452
     -4.19531     -3.36443      7.80480        -0.000880      0.000745      0.000635
     -3.33210     -0.84844      7.90965         0.000044      0.000038      0.000515
     -1.67858      0.10474      9.79475        -0.000318      0.001663     -0.000232
     -1.71701      1.33432      2.44264        -0.000703      0.000262      0.002249
     -1.66190      1.08054      7.32807        -0.000227     -0.000774     -0.001725
     -0.97311      1.84653      4.89158         0.009204     -0.004559      0.000006
     -0.79181      3.52028      6.93813        -0.000068     -0.000789     -0.001612
     -0.74129     -1.38234      7.78530         0.000402      0.000091      0.001308
     -0.51185     -1.06516     11.92998         0.000230     -0.000209     -0.001439
     -4.56595      1.43707      9.88229        -0.000400     -0.004435      0.000837
      0.77502     -3.49873      7.72036        -0.001155     -0.001169      0.000827
      0.88262      5.52329      6.59909         0.000543     -0.000408     -0.001089
      0.81775      1.13201      3.03349         0.002444      0.002433     -0.009219
      0.88092     -1.86730      9.84184         0.002540      0.000267     -0.000491
      0.92740      1.47502      6.71125         0.001832      0.000603      0.008609
      1.56534     -4.91772      9.81249         0.001633     -0.000909      0.000613
      1.92154     -1.11444      7.55506         0.000597     -0.002694     -0.002568
      1.88485     -0.50398      4.84558        -0.007471      0.004938     -0.000357
     -2.11105      1.01292     12.23051         0.000293     -0.000504      0.000377
     -5.83048     -1.31951      7.22206        -0.000276      0.000321      0.000413
     -1.67204      5.98639      7.17777         0.001109     -0.002117      0.002534
      3.42174      1.20868      3.53234         0.001050     -0.001715      0.002140
      3.74741      0.88111      6.56140         0.000756     -0.001305     -0.000842
      4.57378      3.38019      6.99320        -0.000391     -0.000222     -0.001030
     -4.59964     -1.82468      8.15653        -0.000718      0.001263      0.001113
     -1.84710     -0.26641      8.21241         0.000111      0.000557      0.000104
     -1.84323     -0.32913     11.35720         0.000266      0.000249     -0.001062
     -0.64219      5.02576      6.36303         0.000686     -0.000701      0.000049
     -0.57999      1.96239      6.47760         0.004437     -0.001778      0.002434
     -0.53615      1.97697      3.33591         0.004078     -0.000334     -0.002506
      0.73705     -1.94355      8.23311         0.000935     -0.001340     -0.000543
      0.77093     -1.94644     11.44729         0.000859     -0.000238     -0.001116
      0.93283     -4.99468      8.32348         0.001059     -0.001619      0.001651
      2.13268      0.28077      3.35206        -0.000467      0.001579     -0.002167
      4.98006      1.87813      6.45482         0.000602     -0.000911      0.000487
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29952118 eV

  ML energy  without entropy=     -320.29952118  ML energy(sigma->0) =     -320.29952118

      MLFF:  cpu time      0.0111: real time      0.0119
     LOOP+:  cpu time      0.0111: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.86650793 E(eV): -.32029952E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1666  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59673   -14.41660   -11.77206    -0.09578    -0.30271     0.08187
  in kB     -27.07556   -28.70820   -23.44203    -0.19074    -0.60280     0.16303
  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.   -27.075     -28.708     -23.442      -0.191      -0.603       0.163
  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)
 -----------------------------------------------------------------------------------
      2.16066      0.27485      6.58148         0.000391     -0.000230      0.001500
     -4.32196      2.21082      9.07089        -0.003793     -0.002111      0.000751
      0.86229     -1.58530      4.81676        -0.010075      0.007982     -0.000784
     -0.10333     -1.14521      5.10935        -0.002093      0.002975     -0.000270
      0.82162     -2.02025      3.80913        -0.002787      0.002068     -0.000260
      1.18639     -2.34656      5.53655        -0.003358      0.001557     -0.000259
     -5.06135     -1.75076      9.71277        -0.000787      0.001420      0.000451
     -4.19534     -3.36440      7.80482        -0.000875      0.000744      0.000629
     -3.33210     -0.84844      7.90967         0.000041      0.000041      0.000512
     -1.67859      0.10480      9.79475        -0.000322      0.001661     -0.000234
     -1.71703      1.33432      2.44271        -0.000701      0.000265      0.002244
     -1.66191      1.08051      7.32802        -0.000226     -0.000777     -0.001727
     -0.97279      1.84637      4.89158         0.009182     -0.004540     -0.000001
     -0.79181      3.52025      6.93808        -0.000068     -0.000786     -0.001605
     -0.74127     -1.38234      7.78534         0.000399      0.000088      0.001305
     -0.51184     -1.06517     11.92994         0.000227     -0.000206     -0.001440
     -4.56596      1.43690      9.88231        -0.000415     -0.004390      0.000847
      0.77498     -3.49877      7.72039        -0.001153     -0.001168      0.000825
      0.88264      5.52327      6.59905         0.000541     -0.000409     -0.001087
      0.81784      1.13209      3.03318         0.002435      0.002423     -0.009189
      0.88101     -1.86729      9.84182         0.002536      0.000268     -0.000493
      0.92746      1.47504      6.71154         0.001826      0.000600      0.008582
      1.56540     -4.91775      9.81251         0.001625     -0.000910      0.000612
      1.92156     -1.11453      7.55497         0.000592     -0.002689     -0.002565
      1.88459     -0.50381      4.84557        -0.007442      0.004925     -0.000357
     -2.11104      1.01290     12.23052         0.000288     -0.000505      0.000375
     -5.83049     -1.31950      7.22207        -0.000279      0.000320      0.000412
     -1.67200      5.98632      7.17785         0.001105     -0.002112      0.002527
      3.42177      1.20862      3.53241         0.001042     -0.001709      0.002133
      3.74743      0.88106      6.56136         0.000752     -0.001299     -0.000834
      4.57377      3.38018      6.99316        -0.000392     -0.000219     -0.001030
     -4.59965     -1.82465      8.15655        -0.000718      0.001262      0.001108
     -1.84709     -0.26640      8.21241         0.000107      0.000555      0.000098
     -1.84322     -0.32913     11.35718         0.000260      0.000249     -0.001064
     -0.64218      5.02575      6.36303         0.000680     -0.000704      0.000049
     -0.57990      1.96236      6.47765         0.004429     -0.001778      0.002423
     -0.53607      1.97697      3.33586         0.004068     -0.000329     -0.002500
      0.73706     -1.94358      8.23310         0.000930     -0.001339     -0.000545
      0.77095     -1.94645     11.44727         0.000855     -0.000236     -0.001117
      0.93285     -4.99471      8.32351         0.001049     -0.001619      0.001649
      2.13267      0.28080      3.35201        -0.000469      0.001572     -0.002159
      4.98008      1.87811      6.45483         0.000596     -0.000907      0.000488
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29955486 eV

  ML energy  without entropy=     -320.29955486  ML energy(sigma->0) =     -320.29955486

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.86806781 E(eV): -.32029955E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1667  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59673   -14.41605   -11.77231    -0.09715    -0.30258     0.08152
  in kB     -27.07556   -28.70709   -23.44254    -0.19346    -0.60255     0.16233
  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.   -27.075     -28.707     -23.442      -0.194      -0.603       0.162
  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)
 -----------------------------------------------------------------------------------
      2.16067      0.27485      6.58151         0.000390     -0.000228      0.001497
     -4.32214      2.21071      9.07092        -0.003780     -0.002079      0.000765
      0.86181     -1.58492      4.81672        -0.010005      0.007938     -0.000773
     -0.10373     -1.14463      5.10928        -0.002084      0.002954     -0.000256
      0.82110     -2.01987      3.80908        -0.002778      0.002062     -0.000263
      1.18574     -2.34626      5.53651        -0.003327      0.001539     -0.000258
     -5.06138     -1.75071      9.71278        -0.000784      0.001412      0.000450
     -4.19537     -3.36438      7.80485        -0.000870      0.000743      0.000624
     -3.33210     -0.84844      7.90969         0.000038      0.000043      0.000508
     -1.67860      0.10485      9.79474        -0.000326      0.001658     -0.000236
     -1.71705      1.33433      2.44279        -0.000700      0.000267      0.002239
     -1.66192      1.08049      7.32796        -0.000225     -0.000780     -0.001729
     -0.97248      1.84621      4.89158         0.009160     -0.004521     -0.000008
     -0.79181      3.52023      6.93802        -0.000068     -0.000784     -0.001598
     -0.74126     -1.38233      7.78539         0.000395      0.000084      0.001302
     -0.51183     -1.06518     11.92989         0.000225     -0.000203     -0.001441
     -4.56596      1.43674      9.88234        -0.000430     -0.004344      0.000857
      0.77494     -3.49881      7.72041        -0.001150     -0.001167      0.000822
      0.88265      5.52326      6.59902         0.000538     -0.000410     -0.001085
      0.81792      1.13217      3.03286         0.002426      0.002413     -0.009159
      0.88110     -1.86729      9.84181         0.002531      0.000269     -0.000495
      0.92753      1.47506      6.71184         0.001820      0.000598      0.008555
      1.56545     -4.91778      9.81253         0.001616     -0.000911      0.000611
      1.92158     -1.11462      7.55488         0.000587     -0.002682     -0.002561
      1.88433     -0.50364      4.84556        -0.007414      0.004911     -0.000357
     -2.11103      1.01289     12.23053         0.000284     -0.000505      0.000374
     -5.83050     -1.31949      7.22209        -0.000282      0.000320      0.000411
     -1.67196      5.98625      7.17794         0.001101     -0.002107      0.002520
      3.42181      1.20856      3.53248         0.001035     -0.001702      0.002125
      3.74746      0.88102      6.56133         0.000748     -0.001294     -0.000825
      4.57376      3.38017      6.99313        -0.000393     -0.000216     -0.001030
     -4.59966     -1.82463      8.15658        -0.000717      0.001260      0.001103
     -1.84709     -0.26639      8.21242         0.000102      0.000552      0.000092
     -1.84322     -0.32912     11.35716         0.000254      0.000248     -0.001067
     -0.64217      5.02574      6.36303         0.000675     -0.000707      0.000049
     -0.57982      1.96232      6.47770         0.004419     -0.001776      0.002412
     -0.53599      1.97696      3.33581         0.004057     -0.000324     -0.002493
      0.73708     -1.94360      8.23309         0.000925     -0.001338     -0.000547
      0.77096     -1.94645     11.44725         0.000850     -0.000233     -0.001118
      0.93287     -4.99474      8.32355         0.001040     -0.001618      0.001647
      2.13267      0.28083      3.35197        -0.000472      0.001565     -0.002151
      4.98009      1.87810      6.45484         0.000591     -0.000904      0.000488
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29958840 eV

  ML energy  without entropy=     -320.29958840  ML energy(sigma->0) =     -320.29958840

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.86962734 E(eV): -.32029959E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1668  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59672   -14.41549   -11.77258    -0.09851    -0.30246     0.08117
  in kB     -27.07555   -28.70599   -23.44307    -0.19617    -0.60229     0.16163
  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.   -27.075     -28.706     -23.443      -0.196      -0.602       0.162
  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)
 -----------------------------------------------------------------------------------
      2.16068      0.27484      6.58154         0.000389     -0.000226      0.001494
     -4.32231      2.21060      9.07094        -0.003767     -0.002047      0.000778
      0.86133     -1.58455      4.81668        -0.009934      0.007888     -0.000770
     -0.10413     -1.14406      5.10921        -0.002074      0.002933     -0.000241
      0.82058     -2.01949      3.80904        -0.002768      0.002058     -0.000259
      1.18508     -2.34595      5.53647        -0.003296      0.001523     -0.000258
     -5.06141     -1.75066      9.71280        -0.000782      0.001403      0.000448
     -4.19540     -3.36435      7.80487        -0.000865      0.000742      0.000619
     -3.33210     -0.84844      7.90971         0.000035      0.000046      0.000505
     -1.67861      0.10491      9.79473        -0.000329      0.001656     -0.000238
     -1.71708      1.33434      2.44287        -0.000700      0.000270      0.002234
     -1.66192      1.08046      7.32791        -0.000224     -0.000781     -0.001732
     -0.97217      1.84605      4.89158         0.009137     -0.004502     -0.000015
     -0.79182      3.52020      6.93796        -0.000068     -0.000784     -0.001591
     -0.74124     -1.38233      7.78543         0.000390      0.000081      0.001298
     -0.51182     -1.06519     11.92984         0.000222     -0.000200     -0.001442
     -4.56597      1.43658      9.88236        -0.000445     -0.004298      0.000867
      0.77490     -3.49885      7.72044        -0.001148     -0.001166      0.000819
      0.88267      5.52325      6.59898         0.000534     -0.000412     -0.001083
      0.81801      1.13226      3.03254         0.002417      0.002402     -0.009130
      0.88118     -1.86728      9.84179         0.002526      0.000270     -0.000497
      0.92759      1.47508      6.71213         0.001814      0.000595      0.008528
      1.56551     -4.91781      9.81255         0.001607     -0.000912      0.000611
      1.92160     -1.11471      7.55480         0.000582     -0.002676     -0.002558
      1.88408     -0.50347      4.84554        -0.007384      0.004897     -0.000356
     -2.11101      1.01287     12.23054         0.000279     -0.000505      0.000373
     -5.83051     -1.31948      7.22210        -0.000285      0.000319      0.000410
     -1.67192      5.98617      7.17803         0.001097     -0.002102      0.002512
      3.42185      1.20850      3.53256         0.001028     -0.001696      0.002118
      3.74749      0.88097      6.56130         0.000744     -0.001288     -0.000817
      4.57375      3.38017      6.99310        -0.000394     -0.000212     -0.001030
     -4.59968     -1.82460      8.15660        -0.000716      0.001257      0.001099
     -1.84709     -0.26638      8.21242         0.000097      0.000549      0.000086
     -1.84321     -0.32912     11.35714         0.000248      0.000248     -0.001069
     -0.64215      5.02573      6.36303         0.000669     -0.000708      0.000049
     -0.57973      1.96229      6.47775         0.004409     -0.001774      0.002401
     -0.53591      1.97695      3.33576         0.004046     -0.000319     -0.002486
      0.73710     -1.94363      8.23308         0.000920     -0.001338     -0.000548
      0.77098     -1.94646     11.44723         0.000845     -0.000230     -0.001119
      0.93289     -4.99478      8.32358         0.001030     -0.001617      0.001644
      2.13266      0.28087      3.35193        -0.000475      0.001557     -0.002143
      4.98010      1.87808      6.45485         0.000586     -0.000902      0.000488
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29962181 eV

  ML energy  without entropy=     -320.29962181  ML energy(sigma->0) =     -320.29962181

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.87118653 E(eV): -.32029962E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1669  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59673   -14.41493   -11.77286    -0.09987    -0.30233     0.08081
  in kB     -27.07555   -28.70486   -23.44363    -0.19887    -0.60205     0.16093
  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.   -27.075     -28.705     -23.444      -0.199      -0.602       0.161
  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)
 -----------------------------------------------------------------------------------
      2.16069      0.27484      6.58157         0.000389     -0.000224      0.001490
     -4.32249      2.21050      9.07097        -0.003754     -0.002016      0.000791
      0.86085     -1.58417      4.81664        -0.009867      0.007834     -0.000769
     -0.10453     -1.14348      5.10914        -0.002061      0.002911     -0.000227
      0.82006     -2.01910      3.80899        -0.002757      0.002056     -0.000249
      1.18443     -2.34565      5.53643        -0.003267      0.001511     -0.000262
     -5.06143     -1.75061      9.71281        -0.000780      0.001395      0.000447
     -4.19543     -3.36433      7.80489        -0.000860      0.000742      0.000614
     -3.33209     -0.84844      7.90973         0.000031      0.000049      0.000502
     -1.67862      0.10497      9.79472        -0.000333      0.001654     -0.000241
     -1.71710      1.33435      2.44294        -0.000700      0.000273      0.002228
     -1.66193      1.08043      7.32785        -0.000222     -0.000783     -0.001735
     -0.97185      1.84589      4.89158         0.009114     -0.004483     -0.000021
     -0.79182      3.52017      6.93791        -0.000067     -0.000785     -0.001584
     -0.74123     -1.38233      7.78548         0.000386      0.000078      0.001295
     -0.51182     -1.06519     11.92979         0.000220     -0.000197     -0.001444
     -4.56598      1.43642      9.88239        -0.000459     -0.004252      0.000877
      0.77486     -3.49889      7.72047        -0.001145     -0.001165      0.000816
      0.88269      5.52323      6.59894         0.000531     -0.000415     -0.001081
      0.81809      1.13234      3.03223         0.002409      0.002391     -0.009100
      0.88127     -1.86727      9.84178         0.002521      0.000270     -0.000497
      0.92765      1.47510      6.71243         0.001808      0.000592      0.008501
      1.56557     -4.91784      9.81257         0.001599     -0.000913      0.000612
      1.92162     -1.11481      7.55471         0.000578     -0.002669     -0.002555
      1.88382     -0.50331      4.84553        -0.007355      0.004885     -0.000354
     -2.11100      1.01285     12.23056         0.000274     -0.000505      0.000372
     -5.83052     -1.31947      7.22211        -0.000289      0.000318      0.000409
     -1.67188      5.98610      7.17812         0.001093     -0.002097      0.002505
      3.42189      1.20844      3.53263         0.001021     -0.001690      0.002111
      3.74751      0.88093      6.56127         0.000739     -0.001283     -0.000808
      4.57373      3.38016      6.99306        -0.000396     -0.000208     -0.001029
     -4.59969     -1.82458      8.15662        -0.000715      0.001254      0.001095
     -1.84709     -0.26637      8.21242         0.000093      0.000545      0.000081
     -1.84320     -0.32911     11.35712         0.000242      0.000247     -0.001070
     -0.64214      5.02571      6.36303         0.000664     -0.000709      0.000049
     -0.57965      1.96225      6.47780         0.004397     -0.001769      0.002391
     -0.53583      1.97695      3.33571         0.004036     -0.000314     -0.002479
      0.73712     -1.94365      8.23307         0.000915     -0.001338     -0.000549
      0.77100     -1.94646     11.44721         0.000840     -0.000227     -0.001121
      0.93291     -4.99481      8.32361         0.001021     -0.001615      0.001641
      2.13265      0.28090      3.35189        -0.000477      0.001550     -0.002136
      4.98011      1.87806      6.45486         0.000583     -0.000900      0.000487
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29965508 eV

  ML energy  without entropy=     -320.29965508  ML energy(sigma->0) =     -320.29965508

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.87274539 E(eV): -.32029966E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1670  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59673   -14.41436   -11.77313    -0.10122    -0.30222     0.08046
  in kB     -27.07556   -28.70374   -23.44417    -0.20156    -0.60182     0.16023
  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.   -27.075     -28.704     -23.444      -0.202      -0.602       0.160
  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)
 -----------------------------------------------------------------------------------
      2.16069      0.27483      6.58160         0.000389     -0.000222      0.001487
     -4.32266      2.21039      9.07100        -0.003741     -0.001985      0.000804
      0.86037     -1.58379      4.81660        -0.009804      0.007779     -0.000763
     -0.10493     -1.14291      5.10907        -0.002044      0.002889     -0.000218
      0.81953     -2.01872      3.80894        -0.002746      0.002053     -0.000240
      1.18378     -2.34535      5.53639        -0.003240      0.001502     -0.000269
     -5.06146     -1.75057      9.71283        -0.000778      0.001387      0.000445
     -4.19546     -3.36430      7.80492        -0.000855      0.000742      0.000608
     -3.33209     -0.84844      7.90975         0.000028      0.000052      0.000499
     -1.67863      0.10502      9.79472        -0.000336      0.001651     -0.000244
     -1.71712      1.33436      2.44302        -0.000700      0.000275      0.002221
     -1.66194      1.08041      7.32779        -0.000220     -0.000783     -0.001738
     -0.97154      1.84574      4.89158         0.009091     -0.004464     -0.000025
     -0.79182      3.52015      6.93785        -0.000067     -0.000788     -0.001577
     -0.74121     -1.38232      7.78552         0.000381      0.000075      0.001292
     -0.51181     -1.06520     11.92974         0.000217     -0.000194     -0.001445
     -4.56599      1.43626      9.88241        -0.000473     -0.004206      0.000887
      0.77482     -3.49893      7.72050        -0.001142     -0.001164      0.000813
      0.88271      5.52322      6.59890         0.000528     -0.000416     -0.001079
      0.81818      1.13242      3.03191         0.002400      0.002380     -0.009070
      0.88136     -1.86726      9.84176         0.002516      0.000271     -0.000498
      0.92772      1.47513      6.71272         0.001802      0.000590      0.008474
      1.56562     -4.91787      9.81259         0.001590     -0.000913      0.000613
      1.92165     -1.11490      7.55462         0.000574     -0.002662     -0.002552
      1.88356     -0.50314      4.84552        -0.007325      0.004872     -0.000352
     -2.11099      1.01284     12.23057         0.000269     -0.000505      0.000371
     -5.83053     -1.31945      7.22213        -0.000291      0.000318      0.000408
     -1.67184      5.98603      7.17820         0.001089     -0.002092      0.002498
      3.42192      1.20838      3.53271         0.001014     -0.001684      0.002103
      3.74754      0.88088      6.56124         0.000735     -0.001280     -0.000797
      4.57372      3.38015      6.99303        -0.000397     -0.000204     -0.001029
     -4.59971     -1.82456      8.15664        -0.000714      0.001250      0.001091
     -1.84708     -0.26635      8.21243         0.000088      0.000541      0.000077
     -1.84320     -0.32911     11.35710         0.000237      0.000246     -0.001072
     -0.64212      5.02570      6.36303         0.000658     -0.000709      0.000048
     -0.57956      1.96222      6.47784         0.004384     -0.001764      0.002381
     -0.53575      1.97694      3.33566         0.004026     -0.000310     -0.002472
      0.73714     -1.94368      8.23306         0.000910     -0.001338     -0.000549
      0.77102     -1.94647     11.44719         0.000835     -0.000224     -0.001124
      0.93294     -4.99484      8.32364         0.001011     -0.001614      0.001637
      2.13264      0.28093      3.35184        -0.000479      0.001543     -0.002130
      4.98013      1.87804      6.45487         0.000579     -0.000898      0.000487
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29968822 eV

  ML energy  without entropy=     -320.29968822  ML energy(sigma->0) =     -320.29968822

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.87430391 E(eV): -.32029969E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1671  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59674   -14.41381   -11.77342    -0.10257    -0.30209     0.08011
  in kB     -27.07558   -28.70263   -23.44474    -0.20425    -0.60157     0.15953
  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.   -27.075     -28.703     -23.445      -0.204      -0.602       0.160
  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)
 -----------------------------------------------------------------------------------
      2.16070      0.27483      6.58163         0.000389     -0.000220      0.001484
     -4.32284      2.21028      9.07103        -0.003728     -0.001953      0.000816
      0.85989     -1.58341      4.81656        -0.009743      0.007727     -0.000750
     -0.10534     -1.14233      5.10900        -0.002024      0.002864     -0.000206
      0.81901     -2.01833      3.80890        -0.002735      0.002047     -0.000236
      1.18313     -2.34506      5.53635        -0.003213      0.001494     -0.000277
     -5.06149     -1.75052      9.71285        -0.000776      0.001378      0.000443
     -4.19549     -3.36428      7.80494        -0.000850      0.000742      0.000603
     -3.33209     -0.84844      7.90977         0.000025      0.000054      0.000496
     -1.67864      0.10508      9.79471        -0.000340      0.001649     -0.000248
     -1.71715      1.33436      2.44310        -0.000700      0.000278      0.002214
     -1.66195      1.08038      7.32773        -0.000217     -0.000784     -0.001742
     -0.97122      1.84558      4.89158         0.009068     -0.004445     -0.000028
     -0.79182      3.52012      6.93780        -0.000067     -0.000790     -0.001570
     -0.74120     -1.38232      7.78557         0.000375      0.000072      0.001288
     -0.51180     -1.06521     11.92969         0.000215     -0.000191     -0.001446
     -4.56600      1.43610      9.88244        -0.000487     -0.004160      0.000897
      0.77478     -3.49897      7.72053        -0.001139     -0.001163      0.000810
      0.88273      5.52320      6.59887         0.000525     -0.000417     -0.001077
      0.81826      1.13251      3.03159         0.002391      0.002370     -0.009040
      0.88144     -1.86725      9.84174         0.002511      0.000272     -0.000498
      0.92778      1.47515      6.71302         0.001797      0.000587      0.008447
      1.56568     -4.91790      9.81261         0.001582     -0.000913      0.000613
      1.92167     -1.11499      7.55454         0.000570     -0.002655     -0.002549
      1.88330     -0.50297      4.84550        -0.007295      0.004858     -0.000350
     -2.11098      1.01282     12.23058         0.000264     -0.000505      0.000371
     -5.83054     -1.31944      7.22214        -0.000294      0.000317      0.000407
     -1.67180      5.98595      7.17829         0.001085     -0.002087      0.002490
      3.42196      1.20832      3.53278         0.001007     -0.001677      0.002096
      3.74757      0.88084      6.56121         0.000730     -0.001274     -0.000788
      4.57371      3.38014      6.99299        -0.000398     -0.000200     -0.001028
     -4.59972     -1.82453      8.15666        -0.000713      0.001246      0.001087
     -1.84708     -0.26634      8.21243         0.000084      0.000536      0.000072
     -1.84319     -0.32910     11.35708         0.000231      0.000245     -0.001073
     -0.64211      5.02569      6.36303         0.000653     -0.000709      0.000047
     -0.57947      1.96219      6.47789         0.004371     -0.001757      0.002370
     -0.53567      1.97693      3.33561         0.004016     -0.000305     -0.002466
      0.73716     -1.94371      8.23305         0.000904     -0.001338     -0.000550
      0.77103     -1.94647     11.44717         0.000829     -0.000221     -0.001127
      0.93296     -4.99487      8.32367         0.001002     -0.001613      0.001633
      2.13263      0.28096      3.35180        -0.000481      0.001536     -0.002123
      4.98014      1.87802      6.45488         0.000576     -0.000895      0.000486
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29972122 eV

  ML energy  without entropy=     -320.29972122  ML energy(sigma->0) =     -320.29972122

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.87586211 E(eV): -.32029972E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1672  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59675   -14.41325   -11.77371    -0.10392    -0.30196     0.07976
  in kB     -27.07559   -28.70152   -23.44532    -0.20693    -0.60130     0.15883
  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.   -27.075     -28.701     -23.445      -0.207      -0.601       0.159
  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)
 -----------------------------------------------------------------------------------
      2.16071      0.27482      6.58166         0.000389     -0.000217      0.001480
     -4.32301      2.21018      9.07105        -0.003715     -0.001922      0.000828
      0.85941     -1.58303      4.81652        -0.009684      0.007679     -0.000733
     -0.10573     -1.14176      5.10894        -0.002003      0.002839     -0.000195
      0.81849     -2.01795      3.80885        -0.002723      0.002038     -0.000238
      1.18249     -2.34476      5.53630        -0.003186      0.001485     -0.000284
     -5.06151     -1.75047      9.71286        -0.000774      0.001370      0.000441
     -4.19553     -3.36425      7.80496        -0.000845      0.000742      0.000599
     -3.33209     -0.84844      7.90978         0.000021      0.000057      0.000493
     -1.67865      0.10514      9.79470        -0.000344      0.001647     -0.000251
     -1.71717      1.33437      2.44317        -0.000700      0.000281      0.002208
     -1.66195      1.08036      7.32767        -0.000215     -0.000785     -0.001745
     -0.97090      1.84542      4.89158         0.009044     -0.004426     -0.000028
     -0.79182      3.52009      6.93774        -0.000068     -0.000793     -0.001563
     -0.74119     -1.38232      7.78561         0.000370      0.000069      0.001285
     -0.51179     -1.06522     11.92965         0.000212     -0.000188     -0.001447
     -4.56601      1.43594      9.88247        -0.000501     -0.004114      0.000907
      0.77474     -3.49901      7.72056        -0.001136     -0.001162      0.000807
      0.88275      5.52319      6.59883         0.000522     -0.000418     -0.001076
      0.81835      1.13259      3.03127         0.002382      0.002359     -0.009010
      0.88153     -1.86724      9.84173         0.002506      0.000273     -0.000497
      0.92784      1.47517      6.71332         0.001791      0.000584      0.008419
      1.56574     -4.91793      9.81264         0.001574     -0.000914      0.000613
      1.92169     -1.11508      7.55445         0.000566     -0.002648     -0.002546
      1.88304     -0.50279      4.84549        -0.007264      0.004843     -0.000348
     -2.11097      1.01280     12.23060         0.000259     -0.000505      0.000370
     -5.83054     -1.31943      7.22215        -0.000296      0.000317      0.000407
     -1.67177      5.98588      7.17838         0.001081     -0.002083      0.002483
      3.42200      1.20826      3.53285         0.001000     -0.001671      0.002088
      3.74759      0.88079      6.56118         0.000727     -0.001268     -0.000780
      4.57370      3.38013      6.99296        -0.000400     -0.000197     -0.001027
     -4.59973     -1.82451      8.15669        -0.000712      0.001242      0.001083
     -1.84708     -0.26633      8.21243         0.000079      0.000532      0.000068
     -1.84319     -0.32910     11.35706         0.000226      0.000244     -0.001074
     -0.64210      5.02567      6.36303         0.000647     -0.000709      0.000047
     -0.57938      1.96215      6.47794         0.004357     -0.001750      0.002359
     -0.53559      1.97692      3.33557         0.004006     -0.000301     -0.002461
      0.73718     -1.94373      8.23304         0.000899     -0.001338     -0.000550
      0.77105     -1.94648     11.44715         0.000823     -0.000217     -0.001130
      0.93298     -4.99490      8.32371         0.000993     -0.001611      0.001629
      2.13262      0.28099      3.35176        -0.000483      0.001528     -0.002117
      4.98015      1.87800      6.45489         0.000572     -0.000893      0.000486
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29975409 eV

  ML energy  without entropy=     -320.29975409  ML energy(sigma->0) =     -320.29975409

      MLFF:  cpu time      0.0103: real time      0.0134
     LOOP+:  cpu time      0.0103: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.87741996 E(eV): -.32029975E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1673  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59675   -14.41269   -11.77399    -0.10526    -0.30183     0.07941
  in kB     -27.07559   -28.70041   -23.44589    -0.20961    -0.60104     0.15814
  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.   -27.075     -28.700     -23.446      -0.210      -0.601       0.158
  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)
 -----------------------------------------------------------------------------------
      2.16072      0.27482      6.58169         0.000389     -0.000215      0.001476
     -4.32319      2.21007      9.07108        -0.003702     -0.001891      0.000840
      0.85894     -1.58265      4.81648        -0.009624      0.007635     -0.000716
     -0.10613     -1.14119      5.10888        -0.001986      0.002814     -0.000182
      0.81797     -2.01756      3.80881        -0.002711      0.002026     -0.000243
      1.18184     -2.34446      5.53626        -0.003158      0.001474     -0.000288
     -5.06154     -1.75042      9.71288        -0.000773      0.001361      0.000439
     -4.19556     -3.36422      7.80498        -0.000840      0.000741      0.000594
     -3.33208     -0.84844      7.90980         0.000018      0.000060      0.000490
     -1.67866      0.10520      9.79470        -0.000347      0.001645     -0.000254
     -1.71720      1.33438      2.44325        -0.000699      0.000284      0.002201
     -1.66196      1.08033      7.32762        -0.000213     -0.000787     -0.001748
     -0.97058      1.84526      4.89158         0.009020     -0.004407     -0.000028
     -0.79183      3.52006      6.93768        -0.000068     -0.000795     -0.001556
     -0.74117     -1.38231      7.78566         0.000365      0.000065      0.001282
     -0.51178     -1.06522     11.92960         0.000210     -0.000185     -0.001448
     -4.56602      1.43578      9.88249        -0.000515     -0.004068      0.000917
      0.77470     -3.49905      7.72058        -0.001133     -0.001160      0.000804
      0.88277      5.52318      6.59879         0.000520     -0.000419     -0.001074
      0.81843      1.13268      3.03095         0.002373      0.002348     -0.008981
      0.88162     -1.86723      9.84171         0.002501      0.000273     -0.000497
      0.92791      1.47519      6.71362         0.001786      0.000581      0.008391
      1.56580     -4.91796      9.81266         0.001565     -0.000914      0.000612
      1.92171     -1.11518      7.55436         0.000561     -0.002641     -0.002543
      1.88278     -0.50262      4.84548        -0.007234      0.004828     -0.000346
     -2.11096      1.01278     12.23061         0.000254     -0.000505      0.000369
     -5.83055     -1.31942      7.22217        -0.000297      0.000317      0.000407
     -1.67173      5.98581      7.17847         0.001077     -0.002078      0.002476
      3.42204      1.20820      3.53293         0.000993     -0.001665      0.002080
      3.74762      0.88075      6.56115         0.000724     -0.001262     -0.000771
      4.57368      3.38013      6.99292        -0.000401     -0.000194     -0.001026
     -4.59975     -1.82448      8.15671        -0.000712      0.001238      0.001078
     -1.84708     -0.26632      8.21243         0.000075      0.000528      0.000063
     -1.84318     -0.32909     11.35704         0.000220      0.000244     -0.001075
     -0.64208      5.02566      6.36303         0.000642     -0.000709      0.000047
     -0.57930      1.96211      6.47799         0.004344     -0.001742      0.002347
     -0.53551      1.97692      3.33552         0.003997     -0.000297     -0.002457
      0.73719     -1.94376      8.23303         0.000894     -0.001338     -0.000551
      0.77107     -1.94648     11.44712         0.000818     -0.000214     -0.001133
      0.93300     -4.99493      8.32374         0.000984     -0.001609      0.001625
      2.13262      0.28102      3.35172        -0.000485      0.001521     -0.002111
      4.98016      1.87799      6.45490         0.000568     -0.000890      0.000487
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29978682 eV

  ML energy  without entropy=     -320.29978682  ML energy(sigma->0) =     -320.29978682

      MLFF:  cpu time      0.0098: real time      0.0152
     LOOP+:  cpu time      0.0098: real time      0.0152

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.87897746 E(eV): -.32029979E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1674  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59674   -14.41213   -11.77428    -0.10661    -0.30170     0.07906
  in kB     -27.07558   -28.69928   -23.44647    -0.21230    -0.60077     0.15744
  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.   -27.075     -28.699     -23.446      -0.212      -0.601       0.157
  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)
 -----------------------------------------------------------------------------------
      2.16073      0.27481      6.58172         0.000388     -0.000213      0.001473
     -4.32337      2.20997      9.07112        -0.003689     -0.001860      0.000852
      0.85846     -1.58228      4.81644        -0.009560      0.007592     -0.000705
     -0.10653     -1.14062      5.10882        -0.001973      0.002792     -0.000168
      0.81744     -2.01717      3.80876        -0.002699      0.002015     -0.000249
      1.18120     -2.34416      5.53622        -0.003129      0.001459     -0.000289
     -5.06157     -1.75037      9.71289        -0.000771      0.001353      0.000437
     -4.19559     -3.36420      7.80501        -0.000836      0.000740      0.000589
     -3.33208     -0.84844      7.90982         0.000014      0.000063      0.000487
     -1.67867      0.10525      9.79469        -0.000351      0.001642     -0.000256
     -1.71722      1.33439      2.44333        -0.000697      0.000287      0.002195
     -1.66197      1.08030      7.32756        -0.000212     -0.000789     -0.001750
     -0.97026      1.84510      4.89158         0.008996     -0.004387     -0.000026
     -0.79183      3.52004      6.93763        -0.000068     -0.000795     -0.001549
     -0.74116     -1.38231      7.78570         0.000360      0.000061      0.001279
     -0.51178     -1.06523     11.92955         0.000208     -0.000182     -0.001449
     -4.56603      1.43562      9.88252        -0.000528     -0.004021      0.000927
      0.77466     -3.49909      7.72061        -0.001129     -0.001159      0.000801
      0.88279      5.52316      6.59875         0.000517     -0.000420     -0.001072
      0.81852      1.13276      3.03063         0.002363      0.002338     -0.008951
      0.88171     -1.86722      9.84169         0.002496      0.000274     -0.000498
      0.92797      1.47521      6.71392         0.001780      0.000579      0.008363
      1.56585     -4.91799      9.81268         0.001557     -0.000914      0.000611
      1.92173     -1.11527      7.55427         0.000556     -0.002634     -0.002539
      1.88252     -0.50245      4.84547        -0.007203      0.004813     -0.000343
     -2.11095      1.01277     12.23062         0.000249     -0.000506      0.000368
     -5.83056     -1.31941      7.22218        -0.000298      0.000317      0.000407
     -1.67169      5.98573      7.17856         0.001073     -0.002073      0.002469
      3.42207      1.20814      3.53300         0.000986     -0.001658      0.002073
      3.74765      0.88070      6.56112         0.000721     -0.001256     -0.000762
      4.57367      3.38012      6.99289        -0.000402     -0.000192     -0.001025
     -4.59976     -1.82446      8.15673        -0.000712      0.001234      0.001073
     -1.84707     -0.26631      8.21244         0.000071      0.000524      0.000058
     -1.84317     -0.32909     11.35702         0.000214      0.000243     -0.001077
     -0.64207      5.02565      6.36303         0.000637     -0.000710      0.000047
     -0.57921      1.96208      6.47804         0.004330     -0.001734      0.002335
     -0.53543      1.97691      3.33547         0.003987     -0.000294     -0.002452
      0.73721     -1.94379      8.23302         0.000890     -0.001338     -0.000552
      0.77108     -1.94649     11.44710         0.000812     -0.000210     -0.001135
      0.93302     -4.99496      8.32377         0.000975     -0.001607      0.001621
      2.13261      0.28105      3.35167        -0.000486      0.001513     -0.002104
      4.98018      1.87797      6.45490         0.000564     -0.000886      0.000488
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29981941 eV

  ML energy  without entropy=     -320.29981941  ML energy(sigma->0) =     -320.29981941

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.88053460 E(eV): -.32029982E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1675  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59674   -14.41156   -11.77458    -0.10796    -0.30156     0.07871
  in kB     -27.07557   -28.69815   -23.44706    -0.21499    -0.60051     0.15674
  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.   -27.075     -28.698     -23.447      -0.215      -0.601       0.157
  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)
 -----------------------------------------------------------------------------------
      2.16074      0.27481      6.58175         0.000386     -0.000210      0.001469
     -4.32354      2.20986      9.07115        -0.003676     -0.001830      0.000864
      0.85798     -1.58190      4.81641        -0.009493      0.007547     -0.000700
     -0.10693     -1.14005      5.10876        -0.001963      0.002772     -0.000153
      0.81692     -2.01678      3.80871        -0.002687      0.002004     -0.000250
      1.18055     -2.34387      5.53617        -0.003100      0.001443     -0.000289
     -5.06160     -1.75032      9.71291        -0.000770      0.001344      0.000435
     -4.19562     -3.36417      7.80503        -0.000831      0.000739      0.000584
     -3.33208     -0.84844      7.90984         0.000010      0.000066      0.000485
     -1.67868      0.10531      9.79468        -0.000355      0.001640     -0.000258
     -1.71724      1.33440      2.44341        -0.000694      0.000290      0.002189
     -1.66198      1.08028      7.32750        -0.000210     -0.000791     -0.001752
     -0.96994      1.84494      4.89158         0.008971     -0.004368     -0.000024
     -0.79183      3.52001      6.93757        -0.000069     -0.000794     -0.001542
     -0.74114     -1.38231      7.78575         0.000356      0.000057      0.001276
     -0.51177     -1.06524     11.92950         0.000206     -0.000180     -0.001450
     -4.56604      1.43546      9.88255        -0.000541     -0.003975      0.000937
      0.77462     -3.49913      7.72064        -0.001126     -0.001157      0.000798
      0.88281      5.52315      6.59872         0.000514     -0.000421     -0.001071
      0.81860      1.13285      3.03031         0.002353      0.002328     -0.008921
      0.88179     -1.86722      9.84168         0.002490      0.000275     -0.000498
      0.92803      1.47523      6.71422         0.001775      0.000576      0.008335
      1.56591     -4.91802      9.81270         0.001548     -0.000914      0.000608
      1.92175     -1.11536      7.55418         0.000550     -0.002628     -0.002535
      1.88226     -0.50228      4.84545        -0.007172      0.004797     -0.000341
     -2.11094      1.01275     12.23064         0.000245     -0.000506      0.000367
     -5.83057     -1.31940      7.22220        -0.000299      0.000316      0.000407
     -1.67165      5.98566      7.17864         0.001069     -0.002068      0.002462
      3.42211      1.20808      3.53308         0.000978     -0.001652      0.002065
      3.74767      0.88065      6.56109         0.000718     -0.001250     -0.000754
      4.57366      3.38011      6.99285        -0.000404     -0.000191     -0.001024
     -4.59977     -1.82443      8.15675        -0.000713      0.001231      0.001068
     -1.84707     -0.26630      8.21244         0.000068      0.000521      0.000053
     -1.84317     -0.32908     11.35700         0.000208      0.000243     -0.001078
     -0.64206      5.02563      6.36303         0.000631     -0.000712      0.000047
     -0.57912      1.96204      6.47809         0.004316     -0.001727      0.002324
     -0.53535      1.97690      3.33542         0.003978     -0.000290     -0.002448
      0.73723     -1.94381      8.23301         0.000885     -0.001338     -0.000553
      0.77110     -1.94649     11.44708         0.000807     -0.000206     -0.001137
      0.93304     -4.99500      8.32380         0.000967     -0.001604      0.001617
      2.13260      0.28109      3.35163        -0.000487      0.001504     -0.002097
      4.98019      1.87795      6.45491         0.000559     -0.000882      0.000489
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29985187 eV

  ML energy  without entropy=     -320.29985187  ML energy(sigma->0) =     -320.29985187

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.88209140 E(eV): -.32029985E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1676  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59673   -14.41099   -11.77489    -0.10931    -0.30143     0.07836
  in kB     -27.07555   -28.69702   -23.44767    -0.21767    -0.60025     0.15604
  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.   -27.075     -28.697     -23.448      -0.218      -0.600       0.156
  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)
 -----------------------------------------------------------------------------------
      2.16075      0.27480      6.58178         0.000384     -0.000208      0.001465
     -4.32372      2.20976      9.07118        -0.003663     -0.001800      0.000875
      0.85751     -1.58152      4.81637        -0.009426      0.007498     -0.000699
     -0.10733     -1.13948      5.10871        -0.001955      0.002752     -0.000138
      0.81639     -2.01639      3.80867        -0.002674      0.001995     -0.000248
      1.17991     -2.34357      5.53613        -0.003071      0.001428     -0.000290
     -5.06162     -1.75027      9.71292        -0.000769      0.001336      0.000434
     -4.19565     -3.36415      7.80505        -0.000826      0.000737      0.000580
     -3.33208     -0.84844      7.90986         0.000006      0.000069      0.000482
     -1.67869      0.10537      9.79467        -0.000359      0.001638     -0.000259
     -1.71727      1.33441      2.44349        -0.000691      0.000292      0.002184
     -1.66198      1.08025      7.32744        -0.000209     -0.000794     -0.001754
     -0.96962      1.84478      4.89158         0.008946     -0.004348     -0.000023
     -0.79183      3.51998      6.93752        -0.000069     -0.000791     -0.001536
     -0.74113     -1.38230      7.78579         0.000351      0.000052      0.001273
     -0.51176     -1.06525     11.92945         0.000204     -0.000177     -0.001451
     -4.56606      1.43531      9.88258        -0.000553     -0.003928      0.000947
      0.77458     -3.49917      7.72067        -0.001122     -0.001155      0.000795
      0.88283      5.52313      6.59868         0.000512     -0.000422     -0.001069
      0.81869      1.13293      3.02999         0.002343      0.002317     -0.008891
      0.88188     -1.86721      9.84166         0.002485      0.000275     -0.000499
      0.92810      1.47525      6.71452         0.001768      0.000574      0.008306
      1.56597     -4.91805      9.81272         0.001540     -0.000913      0.000605
      1.92177     -1.11546      7.55409         0.000545     -0.002621     -0.002531
      1.88200     -0.50211      4.84544        -0.007141      0.004782     -0.000339
     -2.11093      1.01273     12.23065         0.000240     -0.000507      0.000366
     -5.83058     -1.31939      7.22221        -0.000300      0.000316      0.000407
     -1.67161      5.98559      7.17873         0.001066     -0.002063      0.002455
      3.42215      1.20802      3.53315         0.000971     -0.001646      0.002057
      3.74770      0.88061      6.56106         0.000716     -0.001243     -0.000745
      4.57364      3.38010      6.99282        -0.000405     -0.000190     -0.001023
     -4.59979     -1.82441      8.15678        -0.000714      0.001227      0.001062
     -1.84707     -0.26629      8.21244         0.000064      0.000519      0.000047
     -1.84316     -0.32908     11.35698         0.000202      0.000243     -0.001080
     -0.64204      5.02562      6.36304         0.000627     -0.000714      0.000048
     -0.57903      1.96201      6.47814         0.004303     -0.001720      0.002312
     -0.53527      1.97690      3.33537         0.003968     -0.000287     -0.002444
      0.73725     -1.94384      8.23300         0.000880     -0.001337     -0.000554
      0.77112     -1.94650     11.44706         0.000801     -0.000203     -0.001139
      0.93306     -4.99503      8.32384         0.000958     -0.001602      0.001613
      2.13259      0.28112      3.35159        -0.000489      0.001496     -0.002091
      4.98020      1.87793      6.45492         0.000555     -0.000877      0.000490
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29988419 eV

  ML energy  without entropy=     -320.29988419  ML energy(sigma->0) =     -320.29988419

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.88364786 E(eV): -.32029988E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1677  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59672   -14.41043   -11.77521    -0.11066    -0.30130     0.07801
  in kB     -27.07554   -28.69589   -23.44830    -0.22035    -0.59998     0.15535
  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.   -27.075     -28.696     -23.448      -0.220      -0.600       0.155
  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)
 -----------------------------------------------------------------------------------
      2.16075      0.27480      6.58181         0.000382     -0.000205      0.001462
     -4.32390      2.20966      9.07121        -0.003649     -0.001769      0.000886
      0.85703     -1.58114      4.81633        -0.009360      0.007447     -0.000698
     -0.10772     -1.13892      5.10865        -0.001944      0.002731     -0.000125
      0.81586     -2.01600      3.80862        -0.002662      0.001988     -0.000242
      1.17928     -2.34328      5.53608        -0.003043      0.001415     -0.000292
     -5.06165     -1.75022      9.71294        -0.000768      0.001327      0.000433
     -4.19568     -3.36412      7.80507        -0.000821      0.000735      0.000575
     -3.33208     -0.84843      7.90988         0.000001      0.000072      0.000479
     -1.67870      0.10543      9.79466        -0.000363      0.001636     -0.000260
     -1.71729      1.33442      2.44356        -0.000687      0.000295      0.002178
     -1.66199      1.08022      7.32738        -0.000208     -0.000797     -0.001755
     -0.96930      1.84462      4.89158         0.008921     -0.004328     -0.000022
     -0.79184      3.51995      6.93746        -0.000070     -0.000787     -0.001529
     -0.74112     -1.38230      7.78584         0.000347      0.000047      0.001270
     -0.51175     -1.06525     11.92940         0.000202     -0.000174     -0.001452
     -4.56607      1.43515      9.88261        -0.000566     -0.003882      0.000957
      0.77454     -3.49921      7.72070        -0.001119     -0.001153      0.000792
      0.88284      5.52312      6.59864         0.000509     -0.000423     -0.001068
      0.81877      1.13302      3.02966         0.002333      0.002306     -0.008861
      0.88197     -1.86720      9.84164         0.002480      0.000276     -0.000501
      0.92816      1.47527      6.71482         0.001762      0.000572      0.008277
      1.56602     -4.91808      9.81274         0.001532     -0.000913      0.000602
      1.92179     -1.11555      7.55400         0.000539     -0.002615     -0.002527
      1.88173     -0.50193      4.84543        -0.007110      0.004766     -0.000337
     -2.11092      1.01271     12.23066         0.000236     -0.000508      0.000365
     -5.83059     -1.31938      7.22223        -0.000301      0.000315      0.000407
     -1.67157      5.98551      7.17882         0.001061     -0.002058      0.002448
      3.42218      1.20796      3.53323         0.000963     -0.001640      0.002050
      3.74773      0.88056      6.56103         0.000714     -0.001238     -0.000736
      4.57363      3.38010      6.99278        -0.000406     -0.000189     -0.001022
     -4.59980     -1.82438      8.15680        -0.000715      0.001223      0.001056
     -1.84707     -0.26628      8.21244         0.000061      0.000516      0.000042
     -1.84316     -0.32907     11.35696         0.000195      0.000243     -0.001081
     -0.64203      5.02560      6.36304         0.000622     -0.000716      0.000048
     -0.57894      1.96197      6.47818         0.004291     -0.001713      0.002301
     -0.53519      1.97689      3.33532         0.003958     -0.000283     -0.002439
      0.73727     -1.94387      8.23299         0.000875     -0.001336     -0.000556
      0.77114     -1.94650     11.44704         0.000797     -0.000199     -0.001140
      0.93309     -4.99506      8.32387         0.000950     -0.001599      0.001608
      2.13258      0.28115      3.35154        -0.000490      0.001488     -0.002084
      4.98021      1.87791      6.45493         0.000550     -0.000871      0.000491
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29991637 eV

  ML energy  without entropy=     -320.29991637  ML energy(sigma->0) =     -320.29991637

      MLFF:  cpu time      0.0099: real time      0.0159
     LOOP+:  cpu time      0.0099: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.88520397 E(eV): -.32029992E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1678  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59672   -14.40986   -11.77553    -0.11200    -0.30117     0.07766
  in kB     -27.07553   -28.69477   -23.44895    -0.22302    -0.59972     0.15465
  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.   -27.075     -28.695     -23.449      -0.223      -0.600       0.155
  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)
 -----------------------------------------------------------------------------------
      2.16076      0.27479      6.58185         0.000380     -0.000202      0.001458
     -4.32408      2.20956      9.07125        -0.003636     -0.001739      0.000896
      0.85655     -1.58077      4.81629        -0.009297      0.007395     -0.000692
     -0.10812     -1.13835      5.10860        -0.001929      0.002708     -0.000114
      0.81534     -2.01561      3.80857        -0.002649      0.001981     -0.000236
      1.17864     -2.34298      5.53603        -0.003016      0.001405     -0.000297
     -5.06168     -1.75017      9.71296        -0.000767      0.001318      0.000432
     -4.19571     -3.36409      7.80510        -0.000815      0.000732      0.000571
     -3.33208     -0.84843      7.90989        -0.000003      0.000074      0.000477
     -1.67871      0.10549      9.79466        -0.000367      0.001633     -0.000261
     -1.71732      1.33443      2.44364        -0.000684      0.000297      0.002173
     -1.66200      1.08020      7.32732        -0.000207     -0.000801     -0.001755
     -0.96898      1.84445      4.89158         0.008896     -0.004308     -0.000023
     -0.79184      3.51993      6.93740        -0.000071     -0.000782     -0.001522
     -0.74110     -1.38230      7.78589         0.000343      0.000042      0.001267
     -0.51174     -1.06526     11.92935         0.000201     -0.000172     -0.001453
     -4.56608      1.43499      9.88264        -0.000578     -0.003836      0.000967
      0.77450     -3.49925      7.72073        -0.001115     -0.001150      0.000789
      0.88286      5.52311      6.59860         0.000506     -0.000423     -0.001067
      0.81886      1.13310      3.02934         0.002323      0.002296     -0.008831
      0.88206     -1.86719      9.84163         0.002474      0.000276     -0.000502
      0.92823      1.47529      6.71512         0.001755      0.000570      0.008248
      1.56608     -4.91812      9.81276         0.001523     -0.000913      0.000599
      1.92181     -1.11565      7.55391         0.000533     -0.002609     -0.002522
      1.88147     -0.50176      4.84542        -0.007078      0.004750     -0.000335
     -2.11091      1.01270     12.23068         0.000231     -0.000509      0.000364
     -5.83060     -1.31937      7.22224        -0.000302      0.000315      0.000407
     -1.67153      5.98544      7.17891         0.001057     -0.002053      0.002441
      3.42222      1.20790      3.53330         0.000955     -0.001634      0.002042
      3.74775      0.88052      6.56101         0.000711     -0.001232     -0.000727
      4.57361      3.38009      6.99274        -0.000407     -0.000188     -0.001022
     -4.59982     -1.82436      8.15682        -0.000716      0.001219      0.001050
     -1.84706     -0.26627      8.21245         0.000058      0.000514      0.000036
     -1.84315     -0.32907     11.35694         0.000189      0.000243     -0.001083
     -0.64201      5.02559      6.36304         0.000618     -0.000719      0.000049
     -0.57885      1.96194      6.47823         0.004279     -0.001707      0.002289
     -0.53511      1.97688      3.33527         0.003948     -0.000280     -0.002433
      0.73729     -1.94389      8.23298         0.000870     -0.001335     -0.000558
      0.77115     -1.94651     11.44701         0.000792     -0.000196     -0.001141
      0.93311     -4.99509      8.32390         0.000942     -0.001596      0.001603
      2.13257      0.28118      3.35150        -0.000492      0.001480     -0.002076
      4.98022      1.87789      6.45494         0.000545     -0.000865      0.000493
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29994842 eV

  ML energy  without entropy=     -320.29994842  ML energy(sigma->0) =     -320.29994842

      MLFF:  cpu time      0.0110: real time      0.0121
     LOOP+:  cpu time      0.0110: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.88675976 E(eV): -.32029995E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1679  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59672   -14.40930   -11.77586    -0.11333    -0.30103     0.07732
  in kB     -27.07554   -28.69366   -23.44961    -0.22568    -0.59945     0.15397
  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.   -27.075     -28.694     -23.450      -0.226      -0.599       0.154
  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)
 -----------------------------------------------------------------------------------
      2.16077      0.27479      6.58188         0.000377     -0.000200      0.001455
     -4.32425      2.20946      9.07128        -0.003623     -0.001709      0.000907
      0.85608     -1.58039      4.81626        -0.009238      0.007343     -0.000681
     -0.10852     -1.13779      5.10855        -0.001910      0.002683     -0.000104
      0.81481     -2.01522      3.80853        -0.002636      0.001974     -0.000233
      1.17801     -2.34269      5.53598        -0.002990      0.001397     -0.000303
     -5.06171     -1.75012      9.71297        -0.000766      0.001310      0.000431
     -4.19574     -3.36407      7.80512        -0.000810      0.000730      0.000567
     -3.33208     -0.84843      7.90991        -0.000007      0.000077      0.000474
     -1.67872      0.10555      9.79465        -0.000370      0.001631     -0.000262
     -1.71734      1.33444      2.44372        -0.000680      0.000300      0.002167
     -1.66201      1.08017      7.32725        -0.000206     -0.000804     -0.001756
     -0.96865      1.84429      4.89158         0.008870     -0.004288     -0.000024
     -0.79184      3.51990      6.93735        -0.000072     -0.000778     -0.001515
     -0.74109     -1.38229      7.78593         0.000339      0.000037      0.001264
     -0.51174     -1.06527     11.92930         0.000199     -0.000169     -0.001453
     -4.56610      1.43484      9.88267        -0.000590     -0.003790      0.000977
      0.77446     -3.49929      7.72076        -0.001112     -0.001148      0.000786
      0.88288      5.52309      6.59856         0.000504     -0.000424     -0.001065
      0.81895      1.13319      3.02901         0.002313      0.002285     -0.008801
      0.88215     -1.86718      9.84161         0.002469      0.000277     -0.000503
      0.92829      1.47532      6.71542         0.001749      0.000568      0.008219
      1.56614     -4.91815      9.81279         0.001515     -0.000912      0.000596
      1.92184     -1.11574      7.55382         0.000527     -0.002602     -0.002518
      1.88121     -0.50159      4.84540        -0.007047      0.004734     -0.000334
     -2.11090      1.01268     12.23069         0.000227     -0.000510      0.000363
     -5.83061     -1.31935      7.22225        -0.000304      0.000314      0.000407
     -1.67149      5.98536      7.17900         0.001053     -0.002047      0.002434
      3.42226      1.20784      3.53338         0.000948     -0.001628      0.002034
      3.74778      0.88047      6.56098         0.000708     -0.001227     -0.000719
      4.57360      3.38008      6.99271        -0.000409     -0.000187     -0.001021
     -4.59983     -1.82433      8.15684        -0.000717      0.001216      0.001044
     -1.84706     -0.26626      8.21245         0.000055      0.000512      0.000030
     -1.84315     -0.32906     11.35691         0.000182      0.000243     -0.001085
     -0.64200      5.02558      6.36304         0.000613     -0.000721      0.000049
     -0.57877      1.96190      6.47828         0.004267     -0.001702      0.002278
     -0.53503      1.97688      3.33522         0.003937     -0.000277     -0.002426
      0.73731     -1.94392      8.23297         0.000865     -0.001334     -0.000560
      0.77117     -1.94651     11.44699         0.000788     -0.000193     -0.001141
      0.93313     -4.99513      8.32394         0.000934     -0.001592      0.001598
      2.13256      0.28121      3.35146        -0.000494      0.001472     -0.002069
      4.98024      1.87788      6.45495         0.000541     -0.000859      0.000494
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.29998032 eV

  ML energy  without entropy=     -320.29998032  ML energy(sigma->0) =     -320.29998032

      MLFF:  cpu time      0.0100: real time      0.0136
     LOOP+:  cpu time      0.0100: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.88831520 E(eV): -.32029998E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1680  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59672   -14.40874   -11.77619    -0.11466    -0.30090     0.07698
  in kB     -27.07554   -28.69254   -23.45027    -0.22833    -0.59919     0.15329
  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.   -27.075     -28.692     -23.450      -0.228      -0.599       0.153
  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)
 -----------------------------------------------------------------------------------
      2.16078      0.27479      6.58191         0.000374     -0.000197      0.001451
     -4.32443      2.20936      9.07132        -0.003610     -0.001680      0.000917
      0.85560     -1.58002      4.81622        -0.009179      0.007293     -0.000664
     -0.10891     -1.13723      5.10850        -0.001891      0.002658     -0.000096
      0.81428     -2.01483      3.80848        -0.002624      0.001966     -0.000233
      1.17737     -2.34239      5.53593        -0.002965      0.001388     -0.000308
     -5.06174     -1.75007      9.71299        -0.000766      0.001301      0.000430
     -4.19577     -3.36404      7.80514        -0.000805      0.000727      0.000563
     -3.33207     -0.84843      7.90993        -0.000011      0.000080      0.000472
     -1.67873      0.10560      9.79464        -0.000374      0.001628     -0.000263
     -1.71737      1.33445      2.44380        -0.000676      0.000302      0.002161
     -1.66202      1.08014      7.32719        -0.000204     -0.000806     -0.001757
     -0.96833      1.84413      4.89158         0.008844     -0.004268     -0.000027
     -0.79184      3.51987      6.93729        -0.000073     -0.000774     -0.001507
     -0.74107     -1.38229      7.78598         0.000335      0.000032      0.001262
     -0.51173     -1.06528     11.92924         0.000197     -0.000167     -0.001453
     -4.56611      1.43469      9.88270        -0.000602     -0.003744      0.000987
      0.77442     -3.49933      7.72078        -0.001108     -0.001145      0.000783
      0.88290      5.52308      6.59852         0.000501     -0.000425     -0.001064
      0.81903      1.13327      3.02869         0.002304      0.002273     -0.008771
      0.88224     -1.86717      9.84159         0.002463      0.000277     -0.000505
      0.92836      1.47534      6.71573         0.001742      0.000566      0.008190
      1.56620     -4.91818      9.81281         0.001507     -0.000911      0.000593
      1.92186     -1.11584      7.55373         0.000522     -0.002595     -0.002514
      1.88094     -0.50141      4.84539        -0.007016      0.004718     -0.000334
     -2.11089      1.01266     12.23070         0.000222     -0.000511      0.000362
     -5.83062     -1.31934      7.22227        -0.000306      0.000313      0.000406
     -1.67145      5.98529      7.17909         0.001049     -0.002042      0.002427
      3.42229      1.20778      3.53345         0.000941     -0.001621      0.002026
      3.74781      0.88042      6.56095         0.000706     -0.001222     -0.000710
      4.57359      3.38007      6.99267        -0.000410     -0.000185     -0.001020
     -4.59985     -1.82431      8.15687        -0.000718      0.001212      0.001038
     -1.84706     -0.26624      8.21245         0.000052      0.000509      0.000025
     -1.84314     -0.32906     11.35689         0.000176      0.000244     -0.001087
     -0.64199      5.02556      6.36304         0.000609     -0.000723      0.000049
     -0.57868      1.96187      6.47833         0.004256     -0.001698      0.002268
     -0.53494      1.97687      3.33517         0.003927     -0.000274     -0.002419
      0.73733     -1.94395      8.23296         0.000860     -0.001332     -0.000562
      0.77119     -1.94652     11.44697         0.000785     -0.000191     -0.001141
      0.93315     -4.99516      8.32397         0.000926     -0.001589      0.001592
      2.13255      0.28124      3.35141        -0.000496      0.001463     -0.002062
      4.98025      1.87786      6.45496         0.000538     -0.000852      0.000495
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30001209 eV

  ML energy  without entropy=     -320.30001209  ML energy(sigma->0) =     -320.30001209

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.88987031 E(eV): -.32030001E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1681  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59673   -14.40818   -11.77653    -0.11599    -0.30077     0.07664
  in kB     -27.07555   -28.69142   -23.45094    -0.23098    -0.59893     0.15261
  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.   -27.075     -28.691     -23.451      -0.231      -0.599       0.153
  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)
 -----------------------------------------------------------------------------------
      2.16079      0.27478      6.58194         0.000370     -0.000195      0.001448
     -4.32461      2.20926      9.07135        -0.003596     -0.001650      0.000927
      0.85513     -1.57964      4.81618        -0.009118      0.007246     -0.000648
     -0.10931     -1.13667      5.10845        -0.001873      0.002634     -0.000087
      0.81375     -2.01443      3.80843        -0.002612      0.001958     -0.000235
      1.17674     -2.34210      5.53588        -0.002938      0.001377     -0.000312
     -5.06176     -1.75002      9.71300        -0.000765      0.001292      0.000429
     -4.19580     -3.36402      7.80516        -0.000800      0.000725      0.000558
     -3.33207     -0.84843      7.90995        -0.000015      0.000083      0.000469
     -1.67874      0.10566      9.79463        -0.000378      0.001626     -0.000265
     -1.71739      1.33446      2.44388        -0.000673      0.000304      0.002154
     -1.66202      1.08011      7.32713        -0.000203     -0.000808     -0.001758
     -0.96800      1.84397      4.89158         0.008819     -0.004247     -0.000030
     -0.79185      3.51984      6.93723        -0.000074     -0.000771     -0.001500
     -0.74106     -1.38229      7.78603         0.000330      0.000027      0.001259
     -0.51172     -1.06528     11.92919         0.000196     -0.000164     -0.001454
     -4.56613      1.43453      9.88273        -0.000614     -0.003698      0.000997
      0.77438     -3.49938      7.72081        -0.001104     -0.001143      0.000781
      0.88292      5.52306      6.59849         0.000498     -0.000426     -0.001063
      0.81912      1.13336      3.02836         0.002295      0.002262     -0.008740
      0.88233     -1.86716      9.84157         0.002458      0.000277     -0.000505
      0.92842      1.47536      6.71603         0.001735      0.000565      0.008160
      1.56625     -4.91821      9.81283         0.001498     -0.000911      0.000591
      1.92188     -1.11593      7.55364         0.000516     -0.002587     -0.002510
      1.88068     -0.50124      4.84538        -0.006985      0.004701     -0.000334
     -2.11088      1.01264     12.23072         0.000218     -0.000512      0.000361
     -5.83063     -1.31933      7.22228        -0.000308      0.000312      0.000405
     -1.67141      5.98521      7.17918         0.001045     -0.002037      0.002419
      3.42233      1.20772      3.53353         0.000933     -0.001615      0.002018
      3.74783      0.88038      6.56092         0.000702     -0.001217     -0.000701
      4.57357      3.38007      6.99263        -0.000411     -0.000182     -0.001019
     -4.59986     -1.82428      8.15689        -0.000719      0.001208      0.001033
     -1.84706     -0.26623      8.21245         0.000049      0.000506      0.000020
     -1.84314     -0.32905     11.35687         0.000169      0.000244     -0.001089
     -0.64197      5.02555      6.36304         0.000605     -0.000724      0.000049
     -0.57859      1.96183      6.47838         0.004244     -0.001693      0.002257
     -0.53486      1.97686      3.33512         0.003917     -0.000271     -0.002410
      0.73734     -1.94397      8.23295         0.000854     -0.001331     -0.000564
      0.77120     -1.94652     11.44695         0.000781     -0.000188     -0.001141
      0.93317     -4.99519      8.32400         0.000918     -0.001585      0.001586
      2.13254      0.28127      3.35137        -0.000499      0.001455     -0.002055
      4.98026      1.87784      6.45497         0.000534     -0.000846      0.000496
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30004372 eV

  ML energy  without entropy=     -320.30004372  ML energy(sigma->0) =     -320.30004372

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.89142507 E(eV): -.32030004E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1682  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59672   -14.40762   -11.77687    -0.11732    -0.30064     0.07630
  in kB     -27.07554   -28.69030   -23.45161    -0.23363    -0.59867     0.15194
  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.   -27.075     -28.690     -23.452      -0.234      -0.599       0.152
  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)
 -----------------------------------------------------------------------------------
      2.16080      0.27478      6.58197         0.000367     -0.000193      0.001444
     -4.32479      2.20917      9.07139        -0.003583     -0.001621      0.000937
      0.85465     -1.57926      4.81614        -0.009055      0.007200     -0.000634
     -0.10970     -1.13611      5.10841        -0.001860      0.002611     -0.000078
      0.81322     -2.01404      3.80839        -0.002600      0.001950     -0.000237
      1.17611     -2.34181      5.53583        -0.002911      0.001364     -0.000313
     -5.06179     -1.74997      9.71302        -0.000765      0.001284      0.000427
     -4.19583     -3.36399      7.80519        -0.000795      0.000723      0.000554
     -3.33207     -0.84843      7.90997        -0.000019      0.000086      0.000467
     -1.67876      0.10572      9.79462        -0.000382      0.001623     -0.000267
     -1.71742      1.33446      2.44396        -0.000670      0.000306      0.002147
     -1.66203      1.08008      7.32707        -0.000201     -0.000810     -0.001759
     -0.96767      1.84381      4.89158         0.008793     -0.004226     -0.000033
     -0.79185      3.51981      6.93717        -0.000075     -0.000769     -0.001492
     -0.74105     -1.38229      7.78607         0.000325      0.000022      0.001257
     -0.51171     -1.06529     11.92914         0.000194     -0.000162     -0.001454
     -4.56614      1.43438      9.88276        -0.000625     -0.003651      0.001007
      0.77434     -3.49942      7.72084        -0.001100     -0.001141      0.000778
      0.88294      5.52305      6.59845         0.000496     -0.000427     -0.001062
      0.81921      1.13345      3.02803         0.002285      0.002250     -0.008710
      0.88242     -1.86715      9.84156         0.002452      0.000277     -0.000506
      0.92849      1.47538      6.71634         0.001728      0.000563      0.008130
      1.56631     -4.91824      9.81285         0.001490     -0.000910      0.000590
      1.92190     -1.11603      7.55355         0.000511     -0.002579     -0.002506
      1.88042     -0.50106      4.84537        -0.006954      0.004684     -0.000333
     -2.11087      1.01262     12.23073         0.000213     -0.000513      0.000360
     -5.83064     -1.31932      7.22230        -0.000310      0.000311      0.000404
     -1.67137      5.98514      7.17927         0.001041     -0.002032      0.002412
      3.42237      1.20766      3.53360         0.000926     -0.001608      0.002011
      3.74786      0.88033      6.56089         0.000699     -0.001213     -0.000692
      4.57356      3.38006      6.99260        -0.000412     -0.000179     -0.001018
     -4.59988     -1.82425      8.15691        -0.000719      0.001203      0.001028
     -1.84706     -0.26622      8.21245         0.000046      0.000502      0.000015
     -1.84313     -0.32905     11.35685         0.000163      0.000244     -0.001091
     -0.64196      5.02553      6.36304         0.000602     -0.000724      0.000049
     -0.57850      1.96179      6.47843         0.004232     -0.001689      0.002247
     -0.53478      1.97686      3.33507         0.003907     -0.000268     -0.002401
      0.73736     -1.94400      8.23294         0.000849     -0.001330     -0.000566
      0.77122     -1.94653     11.44692         0.000778     -0.000186     -0.001141
      0.93319     -4.99522      8.32404         0.000909     -0.001582      0.001580
      2.13253      0.28131      3.35133        -0.000501      0.001447     -0.002047
      4.98027      1.87782      6.45498         0.000532     -0.000840      0.000497
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30007521 eV

  ML energy  without entropy=     -320.30007521  ML energy(sigma->0) =     -320.30007521

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.89297949 E(eV): -.32030008E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1683  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59672   -14.40705   -11.77721    -0.11865    -0.30051     0.07596
  in kB     -27.07553   -28.68917   -23.45230    -0.23627    -0.59842     0.15127
  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.   -27.075     -28.689     -23.452      -0.236      -0.598       0.151
  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)
 -----------------------------------------------------------------------------------
      2.16081      0.27477      6.58200         0.000364     -0.000191      0.001440
     -4.32497      2.20907      9.07143        -0.003570     -0.001592      0.000947
      0.85418     -1.57889      4.81611        -0.008987      0.007153     -0.000626
     -0.11010     -1.13555      5.10837        -0.001850      0.002591     -0.000068
      0.81269     -2.01365      3.80834        -0.002589      0.001943     -0.000238
      1.17548     -2.34152      5.53578        -0.002883      0.001349     -0.000312
     -5.06182     -1.74992      9.71304        -0.000764      0.001275      0.000425
     -4.19587     -3.36396      7.80521        -0.000789      0.000722      0.000551
     -3.33207     -0.84842      7.90999        -0.000022      0.000089      0.000465
     -1.67877      0.10578      9.79461        -0.000386      0.001621     -0.000269
     -1.71744      1.33447      2.44404        -0.000668      0.000308      0.002140
     -1.66204      1.08006      7.32700        -0.000199     -0.000811     -0.001761
     -0.96734      1.84365      4.89158         0.008766     -0.004205     -0.000036
     -0.79185      3.51978      6.93712        -0.000077     -0.000769     -0.001484
     -0.74103     -1.38228      7.78612         0.000320      0.000017      0.001255
     -0.51170     -1.06530     11.92909         0.000192     -0.000159     -0.001454
     -4.56616      1.43423      9.88279        -0.000636     -0.003605      0.001016
      0.77430     -3.49946      7.72087        -0.001096     -0.001138      0.000774
      0.88296      5.52303      6.59841         0.000493     -0.000427     -0.001061
      0.81929      1.13353      3.02771         0.002276      0.002239     -0.008679
      0.88251     -1.86714      9.84154         0.002446      0.000277     -0.000506
      0.92855      1.47540      6.71664         0.001722      0.000562      0.008101
      1.56637     -4.91828      9.81287         0.001482     -0.000909      0.000588
      1.92192     -1.11612      7.55345         0.000505     -0.002570     -0.002502
      1.88015     -0.50089      4.84535        -0.006923      0.004666     -0.000332
     -2.11086      1.01261     12.23074         0.000209     -0.000514      0.000359
     -5.83065     -1.31931      7.22231        -0.000313      0.000310      0.000403
     -1.67133      5.98506      7.17936         0.001036     -0.002027      0.002404
      3.42240      1.20760      3.53368         0.000920     -0.001601      0.002003
      3.74789      0.88029      6.56086         0.000696     -0.001208     -0.000683
      4.57354      3.38005      6.99256        -0.000413     -0.000176     -0.001017
     -4.59989     -1.82423      8.15693        -0.000720      0.001199      0.001024
     -1.84706     -0.26621      8.21246         0.000044      0.000498      0.000011
     -1.84313     -0.32904     11.35683         0.000156      0.000243     -0.001092
     -0.64195      5.02552      6.36304         0.000598     -0.000724      0.000049
     -0.57841      1.96176      6.47848         0.004220     -0.001684      0.002236
     -0.53470      1.97685      3.33502         0.003897     -0.000265     -0.002392
      0.73738     -1.94403      8.23292         0.000843     -0.001329     -0.000568
      0.77124     -1.94653     11.44690         0.000774     -0.000184     -0.001141
      0.93321     -4.99526      8.32407         0.000901     -0.001578      0.001574
      2.13252      0.28134      3.35128        -0.000504      0.001438     -0.002040
      4.98029      1.87780      6.45499         0.000529     -0.000834      0.000497
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30010656 eV

  ML energy  without entropy=     -320.30010656  ML energy(sigma->0) =     -320.30010656

      MLFF:  cpu time      0.0158: real time      0.0161
     LOOP+:  cpu time      0.0158: real time      0.0161

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.89453358 E(eV): -.32030011E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1684  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59671   -14.40648   -11.77757    -0.11998    -0.30039     0.07563
  in kB     -27.07552   -28.68804   -23.45301    -0.23892    -0.59817     0.15060
  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.   -27.075     -28.688     -23.453      -0.239      -0.598       0.151
  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)
 -----------------------------------------------------------------------------------
      2.16081      0.27477      6.58204         0.000361     -0.000188      0.001437
     -4.32515      2.20897      9.07147        -0.003557     -0.001563      0.000956
      0.85371     -1.57851      4.81607        -0.008919      0.007104     -0.000620
     -0.11049     -1.13499      5.10833        -0.001842      0.002571     -0.000058
      0.81216     -2.01325      3.80829        -0.002577      0.001937     -0.000236
      1.17486     -2.34123      5.53573        -0.002856      0.001334     -0.000311
     -5.06185     -1.74987      9.71305        -0.000764      0.001266      0.000423
     -4.19590     -3.36394      7.80523        -0.000784      0.000721      0.000547
     -3.33207     -0.84842      7.91000        -0.000026      0.000092      0.000463
     -1.67878      0.10584      9.79460        -0.000390      0.001618     -0.000272
     -1.71747      1.33449      2.44412        -0.000666      0.000310      0.002132
     -1.66205      1.08003      7.32694        -0.000196     -0.000811     -0.001762
     -0.96701      1.84349      4.89158         0.008740     -0.004184     -0.000038
     -0.79185      3.51976      6.93706        -0.000078     -0.000770     -0.001476
     -0.74102     -1.38228      7.78617         0.000314      0.000013      0.001253
     -0.51170     -1.06530     11.92904         0.000190     -0.000157     -0.001454
     -4.56618      1.43408      9.88283        -0.000647     -0.003559      0.001026
      0.77426     -3.49950      7.72090        -0.001092     -0.001136      0.000771
      0.88298      5.52302      6.59837         0.000491     -0.000428     -0.001060
      0.81938      1.13362      3.02738         0.002267      0.002227     -0.008648
      0.88260     -1.86713      9.84152         0.002441      0.000277     -0.000506
      0.92862      1.47542      6.71695         0.001715      0.000560      0.008071
      1.56643     -4.91831      9.81290         0.001474     -0.000908      0.000587
      1.92194     -1.11622      7.55336         0.000500     -0.002561     -0.002498
      1.87989     -0.50071      4.84534        -0.006893      0.004649     -0.000331
     -2.11085      1.01259     12.23076         0.000204     -0.000514      0.000358
     -5.83066     -1.31930      7.22233        -0.000315      0.000308      0.000402
     -1.67130      5.98498      7.17945         0.001032     -0.002021      0.002397
      3.42244      1.20754      3.53376         0.000913     -0.001595      0.001995
      3.74791      0.88024      6.56083         0.000693     -0.001203     -0.000675
      4.57353      3.38004      6.99252        -0.000414     -0.000172     -0.001016
     -4.59991     -1.82420      8.15696        -0.000720      0.001194      0.001019
     -1.84705     -0.26620      8.21246         0.000041      0.000494      0.000007
     -1.84312     -0.32904     11.35680         0.000150      0.000242     -0.001094
     -0.64193      5.02550      6.36304         0.000594     -0.000723      0.000048
     -0.57832      1.96172      6.47853         0.004207     -0.001679      0.002225
     -0.53461      1.97684      3.33496         0.003887     -0.000263     -0.002383
      0.73740     -1.94406      8.23291         0.000838     -0.001327     -0.000570
      0.77126     -1.94653     11.44688         0.000770     -0.000182     -0.001142
      0.93323     -4.99529      8.32410         0.000892     -0.001575      0.001567
      2.13251      0.28137      3.35124        -0.000506      0.001430     -0.002032
      4.98030      1.87778      6.45500         0.000527     -0.000828      0.000498
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30013778 eV

  ML energy  without entropy=     -320.30013778  ML energy(sigma->0) =     -320.30013778

      MLFF:  cpu time      0.0177: real time      0.0184
     LOOP+:  cpu time      0.0177: real time      0.0184

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.89608734 E(eV): -.32030014E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1685  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59671   -14.40591   -11.77793    -0.12130    -0.30026     0.07530
  in kB     -27.07551   -28.68691   -23.45373    -0.24156    -0.59792     0.14994
  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.   -27.075     -28.687     -23.454      -0.242      -0.598       0.150
  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)
 -----------------------------------------------------------------------------------
      2.16082      0.27476      6.58207         0.000358     -0.000186      0.001432
     -4.32533      2.20888      9.07151        -0.003543     -0.001535      0.000965
      0.85323     -1.57814      4.81604        -0.008851      0.007055     -0.000615
     -0.11088     -1.13443      5.10829        -0.001832      0.002552     -0.000048
      0.81163     -2.01286      3.80824        -0.002565      0.001931     -0.000234
      1.17423     -2.34094      5.53567        -0.002829      0.001321     -0.000311
     -5.06188     -1.74982      9.71307        -0.000764      0.001257      0.000421
     -4.19593     -3.36391      7.80525        -0.000779      0.000719      0.000543
     -3.33207     -0.84842      7.91002        -0.000029      0.000095      0.000461
     -1.67879      0.10590      9.79459        -0.000393      0.001616     -0.000275
     -1.71749      1.33450      2.44420        -0.000664      0.000312      0.002124
     -1.66206      1.08000      7.32688        -0.000194     -0.000812     -0.001763
     -0.96668      1.84332      4.89157         0.008713     -0.004163     -0.000040
     -0.79186      3.51973      6.93700        -0.000079     -0.000771     -0.001468
     -0.74101     -1.38228      7.78621         0.000308      0.000009      0.001250
     -0.51169     -1.06531     11.92898         0.000188     -0.000154     -0.001454
     -4.56619      1.43393      9.88286        -0.000657     -0.003513      0.001036
      0.77422     -3.49954      7.72093        -0.001088     -0.001133      0.000768
      0.88300      5.52300      6.59833         0.000489     -0.000429     -0.001059
      0.81947      1.13370      3.02705         0.002257      0.002215     -0.008616
      0.88270     -1.86712      9.84150         0.002435      0.000277     -0.000507
      0.92868      1.47544      6.71726         0.001710      0.000558      0.008041
      1.56648     -4.91834      9.81292         0.001465     -0.000906      0.000586
      1.92196     -1.11632      7.55327         0.000494     -0.002552     -0.002494
      1.87962     -0.50053      4.84533        -0.006862      0.004632     -0.000329
     -2.11084      1.01257     12.23077         0.000200     -0.000515      0.000358
     -5.83067     -1.31928      7.22234        -0.000317      0.000307      0.000401
     -1.67126      5.98491      7.17954         0.001028     -0.002016      0.002389
      3.42248      1.20748      3.53383         0.000906     -0.001588      0.001987
      3.74794      0.88019      6.56080         0.000690     -0.001199     -0.000666
      4.57352      3.38004      6.99249        -0.000415     -0.000169     -0.001014
     -4.59992     -1.82418      8.15698        -0.000721      0.001189      0.001015
     -1.84705     -0.26619      8.21246         0.000037      0.000489      0.000003
     -1.84312     -0.32903     11.35678         0.000145      0.000242     -0.001096
     -0.64192      5.02549      6.36304         0.000589     -0.000723      0.000048
     -0.57823      1.96169      6.47858         0.004194     -0.001674      0.002214
     -0.53453      1.97684      3.33491         0.003877     -0.000260     -0.002374
      0.73742     -1.94408      8.23290         0.000832     -0.001326     -0.000571
      0.77127     -1.94654     11.44685         0.000766     -0.000180     -0.001142
      0.93325     -4.99532      8.32414         0.000883     -0.001572      0.001561
      2.13250      0.28140      3.35119        -0.000508      0.001421     -0.002025
      4.98031      1.87777      6.45501         0.000525     -0.000823      0.000498
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30016885 eV

  ML energy  without entropy=     -320.30016885  ML energy(sigma->0) =     -320.30016885

      MLFF:  cpu time      0.0154: real time      0.0241
     LOOP+:  cpu time      0.0154: real time      0.0241

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.89764077 E(eV): -.32030017E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1686  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59671   -14.40535   -11.77830    -0.12262    -0.30014     0.07496
  in kB     -27.07551   -28.68578   -23.45446    -0.24419    -0.59767     0.14928
  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.   -27.075     -28.686     -23.454      -0.244      -0.598       0.149
  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)
 -----------------------------------------------------------------------------------
      2.16083      0.27476      6.58210         0.000355     -0.000183      0.001428
     -4.32552      2.20879      9.07155        -0.003530     -0.001506      0.000974
      0.85276     -1.57776      4.81600        -0.008788      0.007005     -0.000606
     -0.11128     -1.13388      5.10825        -0.001819      0.002530     -0.000039
      0.81110     -2.01246      3.80819        -0.002553      0.001924     -0.000231
      1.17361     -2.34065      5.53562        -0.002803      0.001310     -0.000313
     -5.06191     -1.74977      9.71308        -0.000763      0.001249      0.000419
     -4.19596     -3.36388      7.80527        -0.000773      0.000718      0.000539
     -3.33207     -0.84842      7.91004        -0.000033      0.000098      0.000459
     -1.67881      0.10596      9.79459        -0.000397      0.001613     -0.000277
     -1.71752      1.33451      2.44428        -0.000661      0.000314      0.002117
     -1.66206      1.07997      7.32681        -0.000191     -0.000813     -0.001764
     -0.96635      1.84316      4.89157         0.008686     -0.004141     -0.000041
     -0.79186      3.51970      6.93695        -0.000080     -0.000773     -0.001460
     -0.74099     -1.38228      7.78626         0.000302      0.000004      0.001248
     -0.51168     -1.06532     11.92893         0.000186     -0.000151     -0.001454
     -4.56621      1.43378      9.88289        -0.000668     -0.003467      0.001046
      0.77417     -3.49959      7.72096        -0.001084     -0.001131      0.000764
      0.88302      5.52299      6.59829         0.000486     -0.000430     -0.001058
      0.81955      1.13379      3.02672         0.002247      0.002204     -0.008584
      0.88279     -1.86711      9.84148         0.002429      0.000277     -0.000507
      0.92875      1.47547      6.71757         0.001704      0.000556      0.008010
      1.56654     -4.91838      9.81294         0.001457     -0.000905      0.000585
      1.92198     -1.11641      7.55318         0.000489     -0.002543     -0.002490
      1.87936     -0.50036      4.84531        -0.006831      0.004615     -0.000327
     -2.11083      1.01255     12.23078         0.000195     -0.000515      0.000357
     -5.83068     -1.31927      7.22236        -0.000318      0.000306      0.000401
     -1.67122      5.98483      7.17963         0.001024     -0.002010      0.002380
      3.42251      1.20742      3.53391         0.000898     -0.001581      0.001979
      3.74797      0.88015      6.56077         0.000687     -0.001194     -0.000657
      4.57350      3.38003      6.99245        -0.000415     -0.000166     -0.001013
     -4.59994     -1.82415      8.15700        -0.000721      0.001184      0.001011
     -1.84705     -0.26618      8.21246         0.000034      0.000485     -0.000000
     -1.84311     -0.32903     11.35676         0.000140      0.000241     -0.001097
     -0.64191      5.02547      6.36304         0.000585     -0.000722      0.000047
     -0.57813      1.96165      6.47862         0.004180     -0.001669      0.002203
     -0.53445      1.97683      3.33486         0.003867     -0.000257     -0.002366
      0.73744     -1.94411      8.23289         0.000826     -0.001324     -0.000572
      0.77129     -1.94654     11.44683         0.000762     -0.000177     -0.001143
      0.93327     -4.99536      8.32417         0.000875     -0.001569      0.001554
      2.13249      0.28143      3.35115        -0.000510      0.001413     -0.002017
      4.98032      1.87775      6.45502         0.000522     -0.000819      0.000498
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30019979 eV

  ML energy  without entropy=     -320.30019979  ML energy(sigma->0) =     -320.30019979

      MLFF:  cpu time      0.0147: real time      0.0181
     LOOP+:  cpu time      0.0147: real time      0.0181

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.89919389 E(eV): -.32030020E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1687  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59671   -14.40479   -11.77868    -0.12394    -0.30001     0.07463
  in kB     -27.07552   -28.68466   -23.45521    -0.24681    -0.59742     0.14862
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.075     -28.685     -23.455      -0.247      -0.597       0.149
  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)
 -----------------------------------------------------------------------------------
      2.16084      0.27475      6.58213         0.000352     -0.000180      0.001424
     -4.32570      2.20869      9.07159        -0.003516     -0.001478      0.000982
      0.85229     -1.57739      4.81596        -0.008727      0.006956     -0.000594
     -0.11167     -1.13332      5.10822        -0.001802      0.002507     -0.000031
      0.81057     -2.01206      3.80815        -0.002540      0.001917     -0.000230
      1.17299     -2.34036      5.53556        -0.002778      0.001300     -0.000317
     -5.06193     -1.74972      9.71310        -0.000763      0.001240      0.000417
     -4.19599     -3.36385      7.80530        -0.000768      0.000717      0.000536
     -3.33207     -0.84842      7.91006        -0.000036      0.000101      0.000457
     -1.67882      0.10603      9.79458        -0.000400      0.001610     -0.000280
     -1.71754      1.33452      2.44436        -0.000658      0.000316      0.002109
     -1.66207      1.07994      7.32675        -0.000189     -0.000814     -0.001765
     -0.96602      1.84300      4.89157         0.008659     -0.004120     -0.000042
     -0.79186      3.51967      6.93689        -0.000081     -0.000774     -0.001452
     -0.74098     -1.38227      7.78631         0.000297     -0.000000      0.001246
     -0.51167     -1.06532     11.92888         0.000184     -0.000149     -0.001455
     -4.56623      1.43363      9.88293        -0.000678     -0.003421      0.001056
      0.77413     -3.49963      7.72099        -0.001079     -0.001128      0.000761
      0.88304      5.52297      6.59825         0.000484     -0.000431     -0.001057
      0.81964      1.13388      3.02639         0.002237      0.002192     -0.008552
      0.88288     -1.86710      9.84147         0.002424      0.000277     -0.000507
      0.92881      1.47549      6.71788         0.001699      0.000554      0.007980
      1.56660     -4.91841      9.81296         0.001448     -0.000903      0.000584
      1.92200     -1.11651      7.55308         0.000483     -0.002534     -0.002486
      1.87909     -0.50018      4.84530        -0.006800      0.004598     -0.000324
     -2.11082      1.01253     12.23080         0.000191     -0.000515      0.000356
     -5.83070     -1.31926      7.22237        -0.000320      0.000305      0.000400
     -1.67118      5.98475      7.17972         0.001020     -0.002005      0.002372
      3.42255      1.20736      3.53398         0.000891     -0.001574      0.001971
      3.74799      0.88010      6.56075         0.000684     -0.001188     -0.000648
      4.57349      3.38002      6.99241        -0.000416     -0.000163     -0.001011
     -4.59995     -1.82413      8.15702        -0.000721      0.001180      0.001007
     -1.84705     -0.26617      8.21246         0.000031      0.000481     -0.000004
     -1.84311     -0.32902     11.35674         0.000135      0.000240     -0.001099
     -0.64189      5.02546      6.36305         0.000581     -0.000722      0.000046
     -0.57804      1.96161      6.47867         0.004166     -0.001664      0.002191
     -0.53436      1.97682      3.33481         0.003857     -0.000255     -0.002358
      0.73746     -1.94414      8.23288         0.000820     -0.001322     -0.000573
      0.77131     -1.94655     11.44681         0.000757     -0.000175     -0.001144
      0.93329     -4.99539      8.32421         0.000866     -0.001565      0.001549
      2.13248      0.28147      3.35111        -0.000512      0.001404     -0.002010
      4.98033      1.87773      6.45503         0.000519     -0.000814      0.000498
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30023058 eV

  ML energy  without entropy=     -320.30023058  ML energy(sigma->0) =     -320.30023058

      MLFF:  cpu time      0.0108: real time      0.0219
     LOOP+:  cpu time      0.0108: real time      0.0219

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.90074667 E(eV): -.32030023E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1688  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59672   -14.40423   -11.77906    -0.12526    -0.29988     0.07430
  in kB     -27.07554   -28.68355   -23.45598    -0.24943    -0.59717     0.14796
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.075     -28.683     -23.456      -0.250      -0.597       0.148
  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)
 -----------------------------------------------------------------------------------
      2.16085      0.27475      6.58216         0.000350     -0.000177      0.001419
     -4.32588      2.20860      9.07163        -0.003503     -0.001450      0.000991
      0.85182     -1.57701      4.81593        -0.008669      0.006908     -0.000580
     -0.11206     -1.13277      5.10818        -0.001783      0.002484     -0.000023
      0.81003     -2.01166      3.80810        -0.002527      0.001909     -0.000229
      1.17237     -2.34007      5.53551        -0.002753      0.001292     -0.000322
     -5.06196     -1.74967      9.71312        -0.000763      0.001232      0.000415
     -4.19602     -3.36383      7.80532        -0.000762      0.000716      0.000532
     -3.33207     -0.84841      7.91008        -0.000040      0.000104      0.000455
     -1.67883      0.10609      9.79457        -0.000404      0.001608     -0.000282
     -1.71757      1.33453      2.44444        -0.000655      0.000318      0.002102
     -1.66208      1.07991      7.32668        -0.000187     -0.000815     -0.001766
     -0.96569      1.84284      4.89157         0.008632     -0.004099     -0.000042
     -0.79186      3.51964      6.93683        -0.000082     -0.000774     -0.001445
     -0.74097     -1.38227      7.78636         0.000291     -0.000005      0.001244
     -0.51167     -1.06533     11.92882         0.000182     -0.000146     -0.001455
     -4.56625      1.43348      9.88296        -0.000688     -0.003375      0.001066
      0.77409     -3.49967      7.72102        -0.001075     -0.001125      0.000757
      0.88306      5.52295      6.59821         0.000481     -0.000432     -0.001056
      0.81973      1.13396      3.02606         0.002227      0.002181     -0.008520
      0.88297     -1.86709      9.84145         0.002418      0.000276     -0.000508
      0.92888      1.47551      6.71819         0.001694      0.000552      0.007949
      1.56666     -4.91844      9.81299         0.001440     -0.000902      0.000582
      1.92202     -1.11661      7.55299         0.000477     -0.002526     -0.002482
      1.87882     -0.50000      4.84529        -0.006768      0.004582     -0.000321
     -2.11081      1.01251     12.23081         0.000187     -0.000516      0.000355
     -5.83071     -1.31925      7.22239        -0.000320      0.000303      0.000400
     -1.67114      5.98468      7.17982         0.001016     -0.001999      0.002364
      3.42259      1.20730      3.53406         0.000884     -0.001568      0.001963
      3.74802      0.88005      6.56072         0.000681     -0.001183     -0.000640
      4.57347      3.38001      6.99237        -0.000417     -0.000161     -0.001009
     -4.59997     -1.82410      8.15705        -0.000721      0.001175      0.001002
     -1.84705     -0.26616      8.21246         0.000027      0.000477     -0.000008
     -1.84310     -0.32902     11.35671         0.000130      0.000239     -0.001101
     -0.64188      5.02544      6.36305         0.000576     -0.000723      0.000046
     -0.57795      1.96158      6.47872         0.004152     -0.001659      0.002179
     -0.53428      1.97682      3.33476         0.003847     -0.000252     -0.002351
      0.73748     -1.94417      8.23287         0.000815     -0.001320     -0.000574
      0.77132     -1.94655     11.44678         0.000752     -0.000172     -0.001145
      0.93331     -4.99543      8.32424         0.000858     -0.001562      0.001543
      2.13247      0.28150      3.35106        -0.000513      0.001396     -0.002002
      4.98035      1.87771      6.45504         0.000516     -0.000810      0.000498
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30026124 eV

  ML energy  without entropy=     -320.30026124  ML energy(sigma->0) =     -320.30026124

      MLFF:  cpu time      0.0147: real time      0.0164
     LOOP+:  cpu time      0.0147: real time      0.0164

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.90229913 E(eV): -.32030026E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1689  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59673   -14.40366   -11.77945    -0.12657    -0.29976     0.07397
  in kB     -27.07555   -28.68243   -23.45675    -0.25204    -0.59692     0.14731
  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.   -27.075     -28.682     -23.457      -0.252      -0.597       0.147
  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)
 -----------------------------------------------------------------------------------
      2.16086      0.27474      6.58220         0.000348     -0.000174      0.001413
     -4.32606      2.20851      9.07167        -0.003489     -0.001422      0.000999
      0.85135     -1.57664      4.81589        -0.008611      0.006861     -0.000567
     -0.11245     -1.13222      5.10815        -0.001766      0.002461     -0.000015
      0.80950     -2.01126      3.80805        -0.002514      0.001901     -0.000229
      1.17176     -2.33979      5.53545        -0.002729      0.001282     -0.000326
     -5.06199     -1.74962      9.71313        -0.000763      0.001223      0.000414
     -4.19605     -3.36380      7.80534        -0.000757      0.000714      0.000529
     -3.33207     -0.84841      7.91010        -0.000044      0.000106      0.000453
     -1.67885      0.10615      9.79456        -0.000407      0.001605     -0.000284
     -1.71760      1.33454      2.44453        -0.000652      0.000320      0.002094
     -1.66209      1.07988      7.32662        -0.000184     -0.000817     -0.001766
     -0.96535      1.84267      4.89157         0.008604     -0.004077     -0.000042
     -0.79187      3.51961      6.93677        -0.000083     -0.000774     -0.001437
     -0.74095     -1.38227      7.78640         0.000285     -0.000010      0.001241
     -0.51166     -1.06534     11.92877         0.000179     -0.000143     -0.001455
     -4.56627      1.43333      9.88300        -0.000697     -0.003329      0.001076
      0.77405     -3.49972      7.72105        -0.001071     -0.001123      0.000753
      0.88307      5.52294      6.59817         0.000479     -0.000433     -0.001055
      0.81982      1.13405      3.02572         0.002217      0.002169     -0.008488
      0.88307     -1.86708      9.84143         0.002412      0.000276     -0.000508
      0.92895      1.47553      6.71850         0.001688      0.000550      0.007918
      1.56671     -4.91848      9.81301         0.001431     -0.000900      0.000580
      1.92204     -1.11671      7.55289         0.000471     -0.002517     -0.002477
      1.87856     -0.49982      4.84528        -0.006737      0.004566     -0.000318
     -2.11080      1.01249     12.23082         0.000183     -0.000516      0.000354
     -5.83072     -1.31924      7.22240        -0.000321      0.000302      0.000399
     -1.67110      5.98460      7.17991         0.001012     -0.001993      0.002355
      3.42262      1.20724      3.53414         0.000876     -0.001561      0.001955
      3.74805      0.88001      6.56069         0.000679     -0.001177     -0.000631
      4.57346      3.38001      6.99233        -0.000418     -0.000159     -0.001008
     -4.59998     -1.82407      8.15707        -0.000721      0.001171      0.000998
     -1.84705     -0.26614      8.21246         0.000023      0.000473     -0.000013
     -1.84310     -0.32901     11.35669         0.000126      0.000238     -0.001102
     -0.64186      5.02543      6.36305         0.000571     -0.000724      0.000045
     -0.57786      1.96154      6.47877         0.004139     -0.001654      0.002167
     -0.53419      1.97681      3.33471         0.003836     -0.000249     -0.002344
      0.73749     -1.94420      8.23285         0.000809     -0.001318     -0.000575
      0.77134     -1.94656     11.44676         0.000747     -0.000169     -0.001146
      0.93334     -4.99546      8.32427         0.000849     -0.001559      0.001538
      2.13246      0.28153      3.35102        -0.000514      0.001387     -0.001994
      4.98036      1.87769      6.45505         0.000512     -0.000807      0.000498
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30029176 eV

  ML energy  without entropy=     -320.30029176  ML energy(sigma->0) =     -320.30029176

      MLFF:  cpu time      0.0108: real time      0.0137
     LOOP+:  cpu time      0.0108: real time      0.0137

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.90385125 E(eV): -.32030029E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1690  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59673   -14.40310   -11.77984    -0.12788    -0.29963     0.07365
  in kB     -27.07556   -28.68131   -23.45753    -0.25466    -0.59666     0.14665
  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.   -27.075     -28.681     -23.457      -0.255      -0.597       0.147
  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)
 -----------------------------------------------------------------------------------
      2.16087      0.27474      6.58223         0.000346     -0.000170      0.001408
     -4.32624      2.20842      9.07171        -0.003476     -0.001394      0.001007
      0.85087     -1.57626      4.81586        -0.008551      0.006815     -0.000558
     -0.11284     -1.13167      5.10812        -0.001751      0.002439     -0.000006
      0.80896     -2.01086      3.80800        -0.002501      0.001891     -0.000229
      1.17114     -2.33950      5.53539        -0.002703      0.001271     -0.000328
     -5.06202     -1.74957      9.71315        -0.000763      0.001215      0.000413
     -4.19608     -3.36377      7.80536        -0.000751      0.000712      0.000526
     -3.33207     -0.84841      7.91011        -0.000048      0.000109      0.000451
     -1.67886      0.10621      9.79455        -0.000410      0.001603     -0.000286
     -1.71762      1.33455      2.44461        -0.000648      0.000322      0.002087
     -1.66209      1.07985      7.32655        -0.000182     -0.000820     -0.001765
     -0.96502      1.84251      4.89157         0.008576     -0.004056     -0.000042
     -0.79187      3.51958      6.93672        -0.000084     -0.000772     -0.001430
     -0.74094     -1.38227      7.78645         0.000280     -0.000015      0.001239
     -0.51165     -1.06534     11.92871         0.000177     -0.000141     -0.001455
     -4.56629      1.43318      9.88303        -0.000707     -0.003283      0.001085
      0.77401     -3.49976      7.72108        -0.001066     -0.001120      0.000749
      0.88309      5.52292      6.59813         0.000476     -0.000434     -0.001054
      0.81990      1.13414      3.02539         0.002207      0.002157     -0.008455
      0.88316     -1.86707      9.84141         0.002406      0.000276     -0.000509
      0.92901      1.47555      6.71881         0.001683      0.000549      0.007887
      1.56677     -4.91851      9.81303         0.001422     -0.000898      0.000577
      1.92206     -1.11680      7.55280         0.000464     -0.002508     -0.002472
      1.87829     -0.49964      4.84526        -0.006705      0.004549     -0.000314
     -2.11079      1.01248     12.23084         0.000179     -0.000517      0.000353
     -5.83073     -1.31923      7.22242        -0.000321      0.000301      0.000399
     -1.67106      5.98452      7.18000         0.001007     -0.001987      0.002347
      3.42266      1.20717      3.53422         0.000868     -0.001555      0.001946
      3.74808      0.87996      6.56066         0.000676     -0.001172     -0.000623
      4.57344      3.38000      6.99230        -0.000418     -0.000157     -0.001006
     -4.60000     -1.82405      8.15709        -0.000720      0.001167      0.000993
     -1.84704     -0.26613      8.21247         0.000019      0.000470     -0.000017
     -1.84310     -0.32901     11.35667         0.000122      0.000238     -0.001104
     -0.64185      5.02541      6.36305         0.000566     -0.000727      0.000045
     -0.57777      1.96150      6.47882         0.004125     -0.001649      0.002155
     -0.53411      1.97680      3.33465         0.003825     -0.000247     -0.002338
      0.73751     -1.94423      8.23284         0.000804     -0.001315     -0.000575
      0.77136     -1.94656     11.44673         0.000742     -0.000166     -0.001147
      0.93336     -4.99549      8.32431         0.000841     -0.001556      0.001534
      2.13245      0.28156      3.35097        -0.000514      0.001378     -0.001986
      4.98037      1.87767      6.45506         0.000508     -0.000803      0.000498
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30032213 eV

  ML energy  without entropy=     -320.30032213  ML energy(sigma->0) =     -320.30032213

      MLFF:  cpu time      0.0110: real time      0.0125
     LOOP+:  cpu time      0.0110: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.90540305 E(eV): -.32030032E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1691  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59673   -14.40253   -11.78023    -0.12920    -0.29950     0.07332
  in kB     -27.07557   -28.68018   -23.45832    -0.25728    -0.59641     0.14600
  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.   -27.075     -28.680     -23.458      -0.257      -0.596       0.146
  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)
 -----------------------------------------------------------------------------------
      2.16087      0.27473      6.58226         0.000345     -0.000167      0.001402
     -4.32643      2.20833      9.07176        -0.003463     -0.001367      0.001014
      0.85040     -1.57589      4.81582        -0.008488      0.006769     -0.000553
     -0.11323     -1.13112      5.10810        -0.001740      0.002420      0.000004
      0.80843     -2.01046      3.80796        -0.002487      0.001882     -0.000228
      1.17053     -2.33921      5.53533        -0.002678      0.001258     -0.000329
     -5.06205     -1.74952      9.71317        -0.000763      0.001206      0.000411
     -4.19611     -3.36374      7.80538        -0.000745      0.000710      0.000522
     -3.33207     -0.84841      7.91013        -0.000052      0.000111      0.000449
     -1.67887      0.10627      9.79454        -0.000414      0.001600     -0.000287
     -1.71765      1.33456      2.44469        -0.000644      0.000324      0.002080
     -1.66210      1.07982      7.32649        -0.000180     -0.000822     -0.001765
     -0.96468      1.84235      4.89157         0.008549     -0.004035     -0.000042
     -0.79187      3.51955      6.93666        -0.000085     -0.000770     -0.001423
     -0.74093     -1.38227      7.78650         0.000275     -0.000020      0.001237
     -0.51164     -1.06535     11.92866         0.000176     -0.000138     -0.001455
     -4.56631      1.43304      9.88307        -0.000716     -0.003238      0.001095
      0.77397     -3.49980      7.72111        -0.001062     -0.001117      0.000745
      0.88311      5.52291      6.59809         0.000474     -0.000435     -0.001053
      0.81999      1.13422      3.02506         0.002196      0.002146     -0.008422
      0.88325     -1.86706      9.84139         0.002400      0.000275     -0.000510
      0.92908      1.47557      6.71912         0.001677      0.000547      0.007856
      1.56683     -4.91855      9.81305         0.001413     -0.000896      0.000574
      1.92208     -1.11690      7.55270         0.000457     -0.002499     -0.002467
      1.87802     -0.49946      4.84525        -0.006673      0.004533     -0.000311
     -2.11078      1.01246     12.23085         0.000175     -0.000517      0.000352
     -5.83074     -1.31921      7.22243        -0.000321      0.000300      0.000399
     -1.67102      5.98445      7.18009         0.001003     -0.001981      0.002338
      3.42270      1.20711      3.53429         0.000861     -0.001548      0.001938
      3.74810      0.87991      6.56064         0.000674     -0.001166     -0.000614
      4.57343      3.37999      6.99226        -0.000419     -0.000156     -0.001004
     -4.60001     -1.82402      8.15711        -0.000720      0.001162      0.000989
     -1.84704     -0.26612      8.21247         0.000015      0.000467     -0.000022
     -1.84309     -0.32900     11.35665         0.000118      0.000237     -0.001106
     -0.64184      5.02540      6.36305         0.000560     -0.000730      0.000045
     -0.57768      1.96147      6.47887         0.004111     -0.001644      0.002143
     -0.53402      1.97680      3.33460         0.003814     -0.000243     -0.002331
      0.73753     -1.94425      8.23283         0.000798     -0.001313     -0.000576
      0.77138     -1.94657     11.44671         0.000737     -0.000163     -0.001147
      0.93338     -4.99553      8.32434         0.000833     -0.001553      0.001529
      2.13244      0.28159      3.35093        -0.000515      0.001369     -0.001977
      4.98038      1.87765      6.45507         0.000504     -0.000799      0.000499
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30035237 eV

  ML energy  without entropy=     -320.30035237  ML energy(sigma->0) =     -320.30035237

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.90695451 E(eV): -.32030035E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1692  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59674   -14.40197   -11.78064    -0.13051    -0.29937     0.07299
  in kB     -27.07557   -28.67905   -23.45912    -0.25989    -0.59615     0.14535
  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.   -27.075     -28.679     -23.459      -0.260      -0.596       0.145
  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)
 -----------------------------------------------------------------------------------
      2.16088      0.27473      6.58229         0.000343     -0.000163      0.001397
     -4.32661      2.20824      9.07180        -0.003449     -0.001340      0.001022
      0.84993     -1.57552      4.81579        -0.008424      0.006723     -0.000551
     -0.11362     -1.13057      5.10807        -0.001731      0.002401      0.000015
      0.80789     -2.01006      3.80791        -0.002474      0.001873     -0.000226
      1.16992     -2.33893      5.53527        -0.002652      0.001245     -0.000329
     -5.06208     -1.74947      9.71318        -0.000762      0.001198      0.000410
     -4.19614     -3.36372      7.80541        -0.000739      0.000708      0.000519
     -3.33207     -0.84840      7.91015        -0.000055      0.000113      0.000448
     -1.67889      0.10633      9.79453        -0.000417      0.001597     -0.000288
     -1.71767      1.33457      2.44477        -0.000640      0.000326      0.002073
     -1.66211      1.07979      7.32642        -0.000178     -0.000825     -0.001764
     -0.96435      1.84219      4.89157         0.008520     -0.004014     -0.000043
     -0.79187      3.51952      6.93660        -0.000085     -0.000768     -0.001417
     -0.74092     -1.38227      7.78655         0.000270     -0.000025      0.001235
     -0.51163     -1.06536     11.92860         0.000174     -0.000136     -0.001455
     -4.56633      1.43289      9.88311        -0.000724     -0.003192      0.001105
      0.77392     -3.49985      7.72114        -0.001057     -0.001114      0.000741
      0.88313      5.52289      6.59805         0.000471     -0.000436     -0.001053
      0.82008      1.13431      3.02472         0.002186      0.002134     -0.008388
      0.88335     -1.86705      9.84137         0.002395      0.000275     -0.000510
      0.92915      1.47560      6.71943         0.001671      0.000546      0.007824
      1.56689     -4.91858      9.81308         0.001404     -0.000894      0.000572
      1.92210     -1.11700      7.55261         0.000450     -0.002490     -0.002461
      1.87775     -0.49928      4.84524        -0.006640      0.004517     -0.000307
     -2.11078      1.01244     12.23087         0.000171     -0.000518      0.000350
     -5.83075     -1.31920      7.22245        -0.000322      0.000298      0.000398
     -1.67098      5.98437      7.18018         0.000999     -0.001974      0.002330
      3.42273      1.20705      3.53437         0.000853     -0.001541      0.001930
      3.74813      0.87987      6.56061         0.000671     -0.001160     -0.000606
      4.57341      3.37999      6.99222        -0.000419     -0.000155     -0.001002
     -4.60003     -1.82400      8.15714        -0.000720      0.001158      0.000984
     -1.84704     -0.26611      8.21247         0.000010      0.000464     -0.000026
     -1.84309     -0.32900     11.35662         0.000113      0.000237     -0.001108
     -0.64182      5.02538      6.36305         0.000555     -0.000733      0.000045
     -0.57758      1.96143      6.47892         0.004098     -0.001639      0.002131
     -0.53394      1.97679      3.33455         0.003803     -0.000240     -0.002325
      0.73755     -1.94428      8.23282         0.000793     -0.001310     -0.000576
      0.77139     -1.94657     11.44668         0.000732     -0.000160     -0.001148
      0.93340     -4.99556      8.32438         0.000824     -0.001549      0.001524
      2.13243      0.28162      3.35088        -0.000516      0.001360     -0.001969
      4.98039      1.87764      6.45509         0.000500     -0.000795      0.000499
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30038247 eV

  ML energy  without entropy=     -320.30038247  ML energy(sigma->0) =     -320.30038247

      MLFF:  cpu time      0.0103: real time      0.0133
     LOOP+:  cpu time      0.0103: real time      0.0133

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.90850564 E(eV): -.32030038E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1693  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59674   -14.40140   -11.78104    -0.13182    -0.29925     0.07267
  in kB     -27.07557   -28.67793   -23.45993    -0.26250    -0.59590     0.14471
  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.   -27.075     -28.678     -23.460      -0.263      -0.596       0.145
  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)
 -----------------------------------------------------------------------------------
      2.16089      0.27473      6.58233         0.000342     -0.000160      0.001391
     -4.32680      2.20816      9.07185        -0.003436     -0.001312      0.001029
      0.84946     -1.57514      4.81576        -0.008360      0.006676     -0.000548
     -0.11401     -1.13003      5.10805        -0.001721      0.002382      0.000026
      0.80736     -2.00966      3.80786        -0.002460      0.001863     -0.000225
      1.16931     -2.33864      5.53521        -0.002626      0.001232     -0.000329
     -5.06211     -1.74942      9.71320        -0.000762      0.001189      0.000409
     -4.19617     -3.36369      7.80543        -0.000733      0.000705      0.000516
     -3.33207     -0.84840      7.91017        -0.000059      0.000116      0.000446
     -1.67890      0.10640      9.79452        -0.000419      0.001595     -0.000289
     -1.71770      1.33458      2.44485        -0.000636      0.000328      0.002066
     -1.66212      1.07976      7.32635        -0.000176     -0.000828     -0.001763
     -0.96401      1.84202      4.89157         0.008492     -0.003992     -0.000044
     -0.79188      3.51949      6.93654        -0.000086     -0.000765     -0.001410
     -0.74090     -1.38227      7.78660         0.000265     -0.000031      0.001232
     -0.51163     -1.06536     11.92855         0.000173     -0.000133     -0.001455
     -4.56636      1.43275      9.88314        -0.000733     -0.003146      0.001115
      0.77388     -3.49989      7.72117        -0.001053     -0.001112      0.000737
      0.88315      5.52287      6.59801         0.000468     -0.000437     -0.001052
      0.82017      1.13440      3.02439         0.002176      0.002122     -0.008355
      0.88344     -1.86704      9.84135         0.002389      0.000274     -0.000511
      0.92921      1.47562      6.71974         0.001665      0.000545      0.007793
      1.56695     -4.91862      9.81310         0.001395     -0.000892      0.000569
      1.92212     -1.11710      7.55251         0.000444     -0.002481     -0.002456
      1.87748     -0.49910      4.84523        -0.006608      0.004501     -0.000304
     -2.11077      1.01242     12.23088         0.000166     -0.000519      0.000349
     -5.83076     -1.31919      7.22247        -0.000323      0.000297      0.000397
     -1.67094      5.98429      7.18028         0.000994     -0.001968      0.002321
      3.42277      1.20699      3.53445         0.000846     -0.001534      0.001922
      3.74816      0.87982      6.56058         0.000669     -0.001155     -0.000598
      4.57339      3.37998      6.99218        -0.000420     -0.000153     -0.001000
     -4.60004     -1.82397      8.15716        -0.000719      0.001154      0.000980
     -1.84704     -0.26610      8.21247         0.000006      0.000461     -0.000031
     -1.84308     -0.32899     11.35660         0.000109      0.000236     -0.001109
     -0.64181      5.02537      6.36305         0.000549     -0.000737      0.000045
     -0.57749      1.96139      6.47897         0.004085     -0.001633      0.002119
     -0.53385      1.97679      3.33450         0.003791     -0.000237     -0.002318
      0.73757     -1.94431      8.23281         0.000787     -0.001308     -0.000577
      0.77141     -1.94657     11.44666         0.000727     -0.000157     -0.001149
      0.93342     -4.99560      8.32441         0.000816     -0.001546      0.001520
      2.13242      0.28166      3.35084        -0.000516      0.001352     -0.001960
      4.98041      1.87762      6.45510         0.000495     -0.000791      0.000499
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30041243 eV

  ML energy  without entropy=     -320.30041243  ML energy(sigma->0) =     -320.30041243

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.91005646 E(eV): -.32030041E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1694  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59674   -14.40084   -11.78146    -0.13313    -0.29912     0.07235
  in kB     -27.07558   -28.67681   -23.46075    -0.26511    -0.59565     0.14407
  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.   -27.075     -28.677     -23.461      -0.265      -0.596       0.144
  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)
 -----------------------------------------------------------------------------------
      2.16090      0.27472      6.58236         0.000342     -0.000156      0.001385
     -4.32698      2.20807      9.07189        -0.003422     -0.001286      0.001036
      0.84900     -1.57477      4.81572        -0.008299      0.006630     -0.000542
     -0.11440     -1.12948      5.10802        -0.001709      0.002362      0.000036
      0.80682     -2.00926      3.80781        -0.002446      0.001853     -0.000224
      1.16870     -2.33836      5.53515        -0.002601      0.001221     -0.000331
     -5.06214     -1.74937      9.71322        -0.000762      0.001181      0.000408
     -4.19620     -3.36366      7.80545        -0.000727      0.000703      0.000513
     -3.33207     -0.84840      7.91019        -0.000063      0.000118      0.000444
     -1.67892      0.10646      9.79451        -0.000422      0.001592     -0.000290
     -1.71772      1.33459      2.44494        -0.000633      0.000330      0.002059
     -1.66212      1.07973      7.32629        -0.000174     -0.000831     -0.001763
     -0.96367      1.84186      4.89157         0.008463     -0.003971     -0.000046
     -0.79188      3.51946      6.93649        -0.000087     -0.000762     -0.001403
     -0.74089     -1.38226      7.78665         0.000259     -0.000036      0.001230
     -0.51162     -1.06537     11.92849         0.000171     -0.000131     -0.001455
     -4.56638      1.43261      9.88318        -0.000741     -0.003101      0.001125
      0.77384     -3.49993      7.72120        -0.001048     -0.001109      0.000733
      0.88317      5.52286      6.59797         0.000466     -0.000438     -0.001051
      0.82026      1.13448      3.02405         0.002166      0.002109     -0.008320
      0.88353     -1.86703      9.84133         0.002383      0.000274     -0.000511
      0.92928      1.47564      6.72006         0.001659      0.000544      0.007761
      1.56700     -4.91865      9.81312         0.001386     -0.000890      0.000567
      1.92214     -1.11720      7.55242         0.000437     -0.002472     -0.002451
      1.87722     -0.49892      4.84521        -0.006576      0.004485     -0.000301
     -2.11076      1.01240     12.23089         0.000162     -0.000519      0.000348
     -5.83077     -1.31918      7.22248        -0.000324      0.000295      0.000396
     -1.67090      5.98421      7.18037         0.000990     -0.001961      0.002313
      3.42280      1.20693      3.53452         0.000839     -0.001528      0.001914
      3.74818      0.87977      6.56055         0.000666     -0.001149     -0.000589
      4.57338      3.37997      6.99214        -0.000420     -0.000152     -0.000997
     -4.60006     -1.82394      8.15718        -0.000719      0.001149      0.000976
     -1.84704     -0.26609      8.21247         0.000002      0.000458     -0.000035
     -1.84308     -0.32899     11.35657         0.000104      0.000236     -0.001111
     -0.64180      5.02535      6.36305         0.000544     -0.000741      0.000045
     -0.57740      1.96135      6.47902         0.004072     -0.001628      0.002108
     -0.53377      1.97678      3.33445         0.003780     -0.000233     -0.002312
      0.73759     -1.94434      8.23279         0.000781     -0.001305     -0.000578
      0.77143     -1.94658     11.44663         0.000722     -0.000154     -0.001150
      0.93344     -4.99563      8.32445         0.000807     -0.001542      0.001514
      2.13241      0.28169      3.35079        -0.000517      0.001343     -0.001951
      4.98042      1.87760      6.45511         0.000492     -0.000787      0.000499
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30044224 eV

  ML energy  without entropy=     -320.30044224  ML energy(sigma->0) =     -320.30044224

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.91160695 E(eV): -.32030044E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1695  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59675   -14.40028   -11.78188    -0.13443    -0.29899     0.07203
  in kB     -27.07560   -28.67569   -23.46159    -0.26770    -0.59539     0.14343
  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.   -27.075     -28.676     -23.461      -0.268      -0.595       0.143
  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)
 -----------------------------------------------------------------------------------
      2.16091      0.27472      6.58239         0.000341     -0.000153      0.001380
     -4.32716      2.20798      9.07194        -0.003408     -0.001259      0.001043
      0.84853     -1.57440      4.81569        -0.008240      0.006584     -0.000532
     -0.11478     -1.12894      5.10800        -0.001694      0.002341      0.000044
      0.80628     -2.00886      3.80776        -0.002432      0.001844     -0.000223
      1.16809     -2.33808      5.53509        -0.002577      0.001211     -0.000334
     -5.06217     -1.74932      9.71323        -0.000762      0.001172      0.000407
     -4.19624     -3.36363      7.80547        -0.000721      0.000701      0.000510
     -3.33207     -0.84839      7.91021        -0.000067      0.000120      0.000442
     -1.67893      0.10652      9.79450        -0.000425      0.001589     -0.000291
     -1.71775      1.33461      2.44502        -0.000629      0.000332      0.002051
     -1.66213      1.07970      7.32622        -0.000171     -0.000833     -0.001762
     -0.96333      1.84169      4.89157         0.008435     -0.003950     -0.000047
     -0.79188      3.51943      6.93643        -0.000087     -0.000760     -0.001396
     -0.74088     -1.38226      7.78669         0.000254     -0.000041      0.001228
     -0.51161     -1.06538     11.92844         0.000170     -0.000129     -0.001454
     -4.56640      1.43246      9.88322        -0.000750     -0.003055      0.001134
      0.77380     -3.49998      7.72123        -0.001044     -0.001106      0.000729
      0.88319      5.52284      6.59792         0.000463     -0.000439     -0.001051
      0.82035      1.13457      3.02371         0.002156      0.002097     -0.008286
      0.88363     -1.86702      9.84131         0.002377      0.000273     -0.000511
      0.92935      1.47566      6.72037         0.001652      0.000543      0.007728
      1.56706     -4.91868      9.81314         0.001377     -0.000888      0.000565
      1.92216     -1.11730      7.55232         0.000430     -0.002462     -0.002445
      1.87695     -0.49874      4.84520        -0.006543      0.004469     -0.000298
     -2.11075      1.01238     12.23091         0.000158     -0.000520      0.000347
     -5.83079     -1.31917      7.22250        -0.000325      0.000293      0.000395
     -1.67086      5.98413      7.18046         0.000986     -0.001955      0.002305
      3.42284      1.20686      3.53460         0.000832     -0.001520      0.001906
      3.74821      0.87973      6.56053         0.000663     -0.001144     -0.000581
      4.57336      3.37996      6.99210        -0.000420     -0.000151     -0.000995
     -4.60007     -1.82392      8.15720        -0.000718      0.001145      0.000973
     -1.84704     -0.26608      8.21247        -0.000003      0.000454     -0.000039
     -1.84308     -0.32898     11.35655         0.000098      0.000236     -0.001113
     -0.64178      5.02534      6.36305         0.000539     -0.000744      0.000045
     -0.57730      1.96132      6.47907         0.004058     -0.001623      0.002097
     -0.53368      1.97677      3.33439         0.003768     -0.000230     -0.002304
      0.73761     -1.94437      8.23278         0.000775     -0.001303     -0.000578
      0.77144     -1.94658     11.44661         0.000718     -0.000152     -0.001150
      0.93346     -4.99567      8.32448         0.000799     -0.001538      0.001509
      2.13240      0.28172      3.35075        -0.000518      0.001334     -0.001942
      4.98043      1.87758      6.45512         0.000488     -0.000783      0.000499
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30047192 eV

  ML energy  without entropy=     -320.30047192  ML energy(sigma->0) =     -320.30047192

      MLFF:  cpu time      0.0099: real time      0.0161
     LOOP+:  cpu time      0.0099: real time      0.0161

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.91315712 E(eV): -.32030047E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1696  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59676   -14.39972   -11.78230    -0.13573    -0.29887     0.07171
  in kB     -27.07562   -28.67458   -23.46244    -0.27029    -0.59514     0.14280
  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.   -27.075     -28.674     -23.462      -0.270      -0.595       0.143
  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)
 -----------------------------------------------------------------------------------
      2.16092      0.27471      6.58243         0.000340     -0.000150      0.001374
     -4.32735      2.20790      9.07199        -0.003395     -0.001233      0.001049
      0.84806     -1.57402      4.81566        -0.008183      0.006538     -0.000521
     -0.11517     -1.12839      5.10799        -0.001677      0.002319      0.000051
      0.80575     -2.00845      3.80771        -0.002419      0.001834     -0.000223
      1.16749     -2.33780      5.53503        -0.002554      0.001203     -0.000338
     -5.06220     -1.74927      9.71325        -0.000762      0.001164      0.000405
     -4.19627     -3.36361      7.80549        -0.000715      0.000699      0.000507
     -3.33207     -0.84839      7.91022        -0.000071      0.000123      0.000441
     -1.67894      0.10658      9.79449        -0.000428      0.001587     -0.000293
     -1.71778      1.33462      2.44510        -0.000626      0.000334      0.002043
     -1.66214      1.07967      7.32615        -0.000168     -0.000834     -0.001762
     -0.96299      1.84153      4.89156         0.008406     -0.003929     -0.000049
     -0.79189      3.51940      6.93637        -0.000088     -0.000759     -0.001389
     -0.74087     -1.38226      7.78674         0.000249     -0.000046      0.001225
     -0.51160     -1.06538     11.92838         0.000169     -0.000127     -0.001454
     -4.56643      1.43232      9.88326        -0.000757     -0.003010      0.001144
      0.77375     -3.50002      7.72126        -0.001039     -0.001104      0.000725
      0.88321      5.52282      6.59788         0.000460     -0.000440     -0.001050
      0.82043      1.13466      3.02338         0.002146      0.002084     -0.008251
      0.88372     -1.86701      9.84129         0.002370      0.000272     -0.000511
      0.92941      1.47568      6.72069         0.001646      0.000542      0.007696
      1.56712     -4.91872      9.81317         0.001367     -0.000886      0.000563
      1.92218     -1.11740      7.55222         0.000423     -0.002452     -0.002440
      1.87668     -0.49856      4.84519        -0.006510      0.004453     -0.000296
     -2.11074      1.01236     12.23092         0.000154     -0.000520      0.000346
     -5.83080     -1.31915      7.22251        -0.000326      0.000292      0.000394
     -1.67081      5.98405      7.18056         0.000982     -0.001948      0.002296
      3.42288      1.20680      3.53468         0.000825     -0.001513      0.001898
      3.74824      0.87968      6.56050         0.000659     -0.001139     -0.000573
      4.57335      3.37996      6.99206        -0.000421     -0.000149     -0.000993
     -4.60009     -1.82389      8.15723        -0.000718      0.001140      0.000969
     -1.84704     -0.26607      8.21247        -0.000007      0.000450     -0.000042
     -1.84307     -0.32897     11.35653         0.000093      0.000235     -0.001114
     -0.64177      5.02532      6.36305         0.000534     -0.000746      0.000045
     -0.57721      1.96128      6.47912         0.004045     -0.001618      0.002086
     -0.53359      1.97677      3.33434         0.003756     -0.000226     -0.002297
      0.73762     -1.94440      8.23277         0.000769     -0.001301     -0.000579
      0.77146     -1.94659     11.44658         0.000714     -0.000150     -0.001150
      0.93348     -4.99570      8.32452         0.000791     -0.001534      0.001503
      2.13239      0.28175      3.35070        -0.000519      0.001325     -0.001933
      4.98044      1.87756      6.45513         0.000485     -0.000779      0.000500
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30050146 eV

  ML energy  without entropy=     -320.30050146  ML energy(sigma->0) =     -320.30050146

      MLFF:  cpu time      0.0099: real time      0.0144
     LOOP+:  cpu time      0.0099: real time      0.0144

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.91470696 E(eV): -.32030050E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1697  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59678   -14.39917   -11.78273    -0.13703    -0.29874     0.07140
  in kB     -27.07565   -28.67347   -23.46330    -0.27287    -0.59489     0.14217
  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.   -27.075     -28.673     -23.463      -0.273      -0.595       0.142
  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)
 -----------------------------------------------------------------------------------
      2.16093      0.27471      6.58246         0.000339     -0.000147      0.001369
     -4.32754      2.20782      9.07204        -0.003381     -0.001207      0.001056
      0.84759     -1.57365      4.81562        -0.008126      0.006492     -0.000511
     -0.11556     -1.12785      5.10797        -0.001661      0.002297      0.000058
      0.80521     -2.00805      3.80766        -0.002405      0.001825     -0.000222
      1.16688     -2.33751      5.53496        -0.002530      0.001194     -0.000341
     -5.06223     -1.74922      9.71326        -0.000762      0.001156      0.000404
     -4.19630     -3.36358      7.80551        -0.000708      0.000697      0.000504
     -3.33207     -0.84839      7.91024        -0.000074      0.000126      0.000439
     -1.67896      0.10665      9.79448        -0.000430      0.001584     -0.000294
     -1.71780      1.33463      2.44519        -0.000623      0.000335      0.002034
     -1.66215      1.07963      7.32608        -0.000165     -0.000836     -0.001762
     -0.96265      1.84137      4.89156         0.008377     -0.003908     -0.000051
     -0.79189      3.51937      6.93631        -0.000088     -0.000758     -0.001381
     -0.74085     -1.38226      7.78679         0.000243     -0.000051      0.001223
     -0.51160     -1.06539     11.92832         0.000168     -0.000125     -0.001454
     -4.56645      1.43218      9.88330        -0.000765     -0.002965      0.001153
      0.77371     -3.50007      7.72129        -0.001034     -0.001101      0.000721
      0.88323      5.52281      6.59784         0.000458     -0.000441     -0.001050
      0.82052      1.13474      3.02304         0.002136      0.002072     -0.008216
      0.88382     -1.86700      9.84127         0.002364      0.000272     -0.000511
      0.92948      1.47571      6.72100         0.001639      0.000541      0.007663
      1.56718     -4.91875      9.81319         0.001358     -0.000884      0.000561
      1.92220     -1.11750      7.55212         0.000417     -0.002441     -0.002435
      1.87641     -0.49838      4.84517        -0.006477      0.004436     -0.000294
     -2.11073      1.01234     12.23094         0.000150     -0.000521      0.000345
     -5.83081     -1.31914      7.22253        -0.000327      0.000290      0.000392
     -1.67077      5.98397      7.18065         0.000978     -0.001942      0.002288
      3.42291      1.20674      3.53476         0.000818     -0.001506      0.001890
      3.74827      0.87963      6.56047         0.000656     -0.001134     -0.000565
      4.57333      3.37995      6.99202        -0.000421     -0.000148     -0.000991
     -4.60011     -1.82386      8.15725        -0.000718      0.001135      0.000966
     -1.84704     -0.26606      8.21247        -0.000011      0.000446     -0.000045
     -1.84307     -0.32897     11.35650         0.000087      0.000235     -0.001115
     -0.64176      5.02530      6.36306         0.000529     -0.000748      0.000045
     -0.57712      1.96124      6.47917         0.004031     -0.001612      0.002075
     -0.53351      1.97676      3.33429         0.003745     -0.000223     -0.002289
      0.73764     -1.94443      8.23276         0.000762     -0.001300     -0.000580
      0.77148     -1.94659     11.44656         0.000710     -0.000149     -0.001150
      0.93350     -4.99574      8.32455         0.000782     -0.001530      0.001497
      2.13238      0.28178      3.35066        -0.000520      0.001316     -0.001924
      4.98045      1.87754      6.45514         0.000482     -0.000775      0.000500
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30053085 eV

  ML energy  without entropy=     -320.30053085  ML energy(sigma->0) =     -320.30053085

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.91625648 E(eV): -.32030053E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1698  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59679   -14.39861   -11.78317    -0.13833    -0.29862     0.07108
  in kB     -27.07567   -28.67236   -23.46416    -0.27546    -0.59464     0.14155
  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.   -27.075     -28.672     -23.464      -0.276      -0.595       0.142
  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)
 -----------------------------------------------------------------------------------
      2.16093      0.27470      6.58249         0.000338     -0.000143      0.001364
     -4.32772      2.20773      9.07209        -0.003368     -0.001181      0.001062
      0.84712     -1.57328      4.81559        -0.008067      0.006446     -0.000503
     -0.11594     -1.12731      5.10796        -0.001646      0.002276      0.000065
      0.80467     -2.00764      3.80762        -0.002392      0.001817     -0.000220
      1.16628     -2.33723      5.53490        -0.002506      0.001185     -0.000343
     -5.06226     -1.74917      9.71328        -0.000762      0.001147      0.000402
     -4.19633     -3.36355      7.80554        -0.000702      0.000696      0.000501
     -3.33207     -0.84838      7.91026        -0.000078      0.000128      0.000438
     -1.67897      0.10671      9.79447        -0.000432      0.001581     -0.000296
     -1.71783      1.33464      2.44527        -0.000621      0.000337      0.002026
     -1.66215      1.07960      7.32601        -0.000162     -0.000837     -0.001762
     -0.96230      1.84120      4.89156         0.008347     -0.003886     -0.000053
     -0.79189      3.51934      6.93625        -0.000089     -0.000758     -0.001374
     -0.74084     -1.38226      7.78684         0.000237     -0.000055      0.001221
     -0.51159     -1.06540     11.92827         0.000166     -0.000122     -0.001453
     -4.56647      1.43204      9.88334        -0.000773     -0.002919      0.001163
      0.77367     -3.50011      7.72132        -0.001029     -0.001098      0.000718
      0.88325      5.52279      6.59780         0.000455     -0.000442     -0.001049
      0.82061      1.13483      3.02270         0.002126      0.002059     -0.008180
      0.88392     -1.86699      9.84125         0.002358      0.000271     -0.000511
      0.92955      1.47573      6.72132         0.001633      0.000540      0.007631
      1.56723     -4.91879      9.81321         0.001349     -0.000882      0.000560
      1.92222     -1.11760      7.55203         0.000410     -0.002430     -0.002429
      1.87614     -0.49820      4.84516        -0.006445      0.004419     -0.000293
     -2.11073      1.01232     12.23095         0.000145     -0.000521      0.000345
     -5.83082     -1.31913      7.22254        -0.000328      0.000288      0.000391
     -1.67073      5.98390      7.18075         0.000974     -0.001935      0.002279
      3.42295      1.20668      3.53484         0.000811     -0.001499      0.001882
      3.74829      0.87959      6.56045         0.000653     -0.001129     -0.000557
      4.57331      3.37994      6.99198        -0.000421     -0.000146     -0.000989
     -4.60012     -1.82384      8.15727        -0.000718      0.001130      0.000962
     -1.84704     -0.26605      8.21247        -0.000014      0.000441     -0.000048
     -1.84306     -0.32896     11.35648         0.000082      0.000234     -0.001116
     -0.64174      5.02529      6.36306         0.000524     -0.000749      0.000045
     -0.57702      1.96120      6.47922         0.004018     -0.001606      0.002064
     -0.53342      1.97676      3.33423         0.003733     -0.000219     -0.002282
      0.73766     -1.94446      8.23274         0.000756     -0.001298     -0.000580
      0.77150     -1.94660     11.44653         0.000706     -0.000147     -0.001150
      0.93352     -4.99577      8.32459         0.000774     -0.001526      0.001490
      2.13237      0.28182      3.35061        -0.000521      0.001308     -0.001915
      4.98046      1.87752      6.45515         0.000479     -0.000770      0.000500
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30056011 eV

  ML energy  without entropy=     -320.30056011  ML energy(sigma->0) =     -320.30056011

      MLFF:  cpu time      0.0108: real time      0.0125
     LOOP+:  cpu time      0.0108: real time      0.0125

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.91780567 E(eV): -.32030056E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1699  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59679   -14.39805   -11.78361    -0.13962    -0.29850     0.07077
  in kB     -27.07568   -28.67124   -23.46504    -0.27803    -0.59440     0.14093
  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.   -27.075     -28.671     -23.465      -0.278      -0.594       0.141
  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)
 -----------------------------------------------------------------------------------
      2.16094      0.27470      6.58253         0.000336     -0.000140      0.001359
     -4.32791      2.20765      9.07213        -0.003354     -0.001155      0.001067
      0.84666     -1.57291      4.81556        -0.008005      0.006400     -0.000497
     -0.11633     -1.12677      5.10794        -0.001635      0.002256      0.000072
      0.80413     -2.00724      3.80757        -0.002379      0.001809     -0.000218
      1.16568     -2.33695      5.53483        -0.002481      0.001174     -0.000343
     -5.06229     -1.74912      9.71330        -0.000762      0.001139      0.000400
     -4.19636     -3.36352      7.80556        -0.000695      0.000694      0.000498
     -3.33207     -0.84838      7.91028        -0.000081      0.000131      0.000436
     -1.67899      0.10677      9.79446        -0.000435      0.001579     -0.000298
     -1.71785      1.33465      2.44535        -0.000618      0.000339      0.002017
     -1.66216      1.07957      7.32594        -0.000159     -0.000838     -0.001762
     -0.96196      1.84104      4.89156         0.008318     -0.003865     -0.000055
     -0.79189      3.51931      6.93620        -0.000090     -0.000759     -0.001366
     -0.74083     -1.38226      7.78689         0.000231     -0.000060      0.001219
     -0.51158     -1.06540     11.92821         0.000165     -0.000120     -0.001453
     -4.56650      1.43190      9.88338        -0.000780     -0.002874      0.001172
      0.77363     -3.50015      7.72135        -0.001025     -0.001095      0.000714
      0.88327      5.52277      6.59776         0.000452     -0.000443     -0.001049
      0.82070      1.13492      3.02236         0.002115      0.002047     -0.008145
      0.88401     -1.86698      9.84123         0.002352      0.000270     -0.000511
      0.92962      1.47575      6.72164         0.001627      0.000539      0.007598
      1.56729     -4.91883      9.81324         0.001340     -0.000880      0.000558
      1.92224     -1.11770      7.55193         0.000404     -0.002419     -0.002424
      1.87587     -0.49801      4.84515        -0.006412      0.004402     -0.000291
     -2.11072      1.01230     12.23096         0.000141     -0.000522      0.000344
     -5.83084     -1.31912      7.22256        -0.000329      0.000286      0.000389
     -1.67069      5.98382      7.18084         0.000970     -0.001929      0.002270
      3.42298      1.20661      3.53491         0.000804     -0.001491      0.001873
      3.74832      0.87954      6.56042         0.000650     -0.001124     -0.000549
      4.57330      3.37994      6.99194        -0.000421     -0.000143     -0.000987
     -4.60014     -1.82381      8.15730        -0.000718      0.001125      0.000959
     -1.84703     -0.26603      8.21247        -0.000018      0.000437     -0.000051
     -1.84306     -0.32896     11.35645         0.000076      0.000233     -0.001116
     -0.64173      5.02527      6.36306         0.000519     -0.000750      0.000044
     -0.57693      1.96117      6.47927         0.004004     -0.001601      0.002052
     -0.53333      1.97675      3.33418         0.003722     -0.000216     -0.002274
      0.73768     -1.94449      8.23273         0.000750     -0.001296     -0.000581
      0.77151     -1.94660     11.44651         0.000702     -0.000147     -0.001150
      0.93354     -4.99581      8.32462         0.000766     -0.001522      0.001483
      2.13236      0.28185      3.35057        -0.000522      0.001299     -0.001907
      4.98048      1.87751      6.45516         0.000476     -0.000766      0.000500
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30058922 eV

  ML energy  without entropy=     -320.30058922  ML energy(sigma->0) =     -320.30058922

      MLFF:  cpu time      0.0114: real time      0.0118
     LOOP+:  cpu time      0.0114: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.91935454 E(eV): -.32030059E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1700  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59689   -14.39755   -11.78411    -0.14084    -0.29844     0.07053
  in kB     -27.07587   -28.67025   -23.46604    -0.28047    -0.59428     0.14045
  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.   -27.076     -28.670     -23.466      -0.281      -0.594       0.140
  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)
 -----------------------------------------------------------------------------------
      2.16095      0.27470      6.58256         0.000334     -0.000137      0.001354
     -4.32809      2.20757      9.07219        -0.003340     -0.001129      0.001073
      0.84619     -1.57254      4.81552        -0.007942      0.006354     -0.000493
     -0.11671     -1.12623      5.10793        -0.001625      0.002237      0.000080
      0.80359     -2.00683      3.80752        -0.002366      0.001801     -0.000216
      1.16509     -2.33667      5.53477        -0.002457      0.001162     -0.000342
     -5.06232     -1.74907      9.71331        -0.000762      0.001130      0.000399
     -4.19639     -3.36349      7.80558        -0.000689      0.000693      0.000495
     -3.33208     -0.84837      7.91030        -0.000085      0.000133      0.000434
     -1.67901      0.10684      9.79444        -0.000437      0.001576     -0.000300
     -1.71788      1.33467      2.44544        -0.000615      0.000340      0.002009
     -1.66217      1.07954      7.32587        -0.000156     -0.000839     -0.001762
     -0.96162      1.84087      4.89156         0.008314     -0.003867     -0.000078
     -0.79190      3.51928      6.93614        -0.000091     -0.000759     -0.001359
     -0.74082     -1.38226      7.78694         0.000225     -0.000065      0.001216
     -0.51157     -1.06541     11.92815         0.000163     -0.000117     -0.001452
     -4.56652      1.43177      9.88342        -0.000787     -0.002830      0.001182
      0.77358     -3.50020      7.72138        -0.001020     -0.001092      0.000710
      0.88329      5.52276      6.59772         0.000450     -0.000444     -0.001049
      0.82079      1.13501      3.02202         0.002105      0.002035     -0.008109
      0.88411     -1.86696      9.84121         0.002345      0.000269     -0.000511
      0.92968      1.47577      6.72195         0.001621      0.000538      0.007565
      1.56735     -4.91886      9.81326         0.001331     -0.000878      0.000557
      1.92226     -1.11780      7.55183         0.000397     -0.002408     -0.002418
      1.87559     -0.49783      4.84514        -0.006380      0.004384     -0.000290
     -2.11071      1.01228     12.23098         0.000137     -0.000522      0.000343
     -5.83085     -1.31911      7.22257        -0.000330      0.000284      0.000388
     -1.67065      5.98374      7.18093         0.000939     -0.001900      0.002283
      3.42302      1.20655      3.53499         0.000797     -0.001484      0.001865
      3.74835      0.87949      6.56039         0.000647     -0.001119     -0.000541
      4.57328      3.37993      6.99190        -0.000421     -0.000141     -0.000985
     -4.60015     -1.82378      8.15732        -0.000719      0.001120      0.000955
     -1.84703     -0.26602      8.21247        -0.000021      0.000432     -0.000054
     -1.84306     -0.32895     11.35643         0.000070      0.000232     -0.001117
     -0.64172      5.02525      6.36306         0.000514     -0.000751      0.000044
     -0.57683      1.96113      6.47932         0.003990     -0.001595      0.002041
     -0.53325      1.97674      3.33413         0.003710     -0.000213     -0.002266
      0.73770     -1.94452      8.23272         0.000743     -0.001295     -0.000582
      0.77153     -1.94660     11.44648         0.000698     -0.000146     -0.001149
      0.93356     -4.99584      8.32466         0.000758     -0.001518      0.001477
      2.13234      0.28188      3.35052        -0.000522      0.001291     -0.001898
      4.98049      1.87749      6.45517         0.000473     -0.000761      0.000501
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30061820 eV

  ML energy  without entropy=     -320.30061820  ML energy(sigma->0) =     -320.30061820

      MLFF:  cpu time      0.0102: real time      0.0176
     LOOP+:  cpu time      0.0102: real time      0.0176

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.92090309 E(eV): -.32030062E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1701  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59694   -14.39699   -11.78457    -0.14213    -0.29833     0.07023
  in kB     -27.07598   -28.66915   -23.46696    -0.28304    -0.59407     0.13986
  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.   -27.076     -28.669     -23.467      -0.283      -0.594       0.140
  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)
 -----------------------------------------------------------------------------------
      2.16096      0.27469      6.58259         0.000332     -0.000134      0.001348
     -4.32828      2.20749      9.07224        -0.003326     -0.001104      0.001078
      0.84572     -1.57216      4.81549        -0.007881      0.006310     -0.000484
     -0.11710     -1.12570      5.10792        -0.001615      0.002219      0.000087
      0.80305     -2.00642      3.80747        -0.002353      0.001793     -0.000215
      1.16449     -2.33639      5.53470        -0.002436      0.001149     -0.000342
     -5.06235     -1.74902      9.71333        -0.000762      0.001122      0.000398
     -4.19642     -3.36346      7.80560        -0.000682      0.000692      0.000491
     -3.33208     -0.84837      7.91032        -0.000089      0.000136      0.000433
     -1.67902      0.10690      9.79443        -0.000439      0.001573     -0.000302
     -1.71791      1.33468      2.44552        -0.000612      0.000342      0.002000
     -1.66218      1.07951      7.32580        -0.000153     -0.000840     -0.001762
     -0.96127      1.84071      4.89156         0.008284     -0.003845     -0.000076
     -0.79190      3.51925      6.93608        -0.000092     -0.000759     -0.001351
     -0.74081     -1.38226      7.78699         0.000219     -0.000070      0.001214
     -0.51157     -1.06541     11.92809         0.000161     -0.000115     -0.001451
     -4.56655      1.43163      9.88346        -0.000790     -0.002787      0.001188
      0.77354     -3.50024      7.72141        -0.001015     -0.001089      0.000706
      0.88331      5.52274      6.59767         0.000447     -0.000446     -0.001048
      0.82088      1.13509      3.02168         0.002094      0.002022     -0.008073
      0.88421     -1.86695      9.84119         0.002339      0.000268     -0.000511
      0.92975      1.47579      6.72227         0.001615      0.000536      0.007532
      1.56741     -4.91890      9.81328         0.001326     -0.000874      0.000555
      1.92228     -1.11790      7.55173         0.000390     -0.002398     -0.002412
      1.87532     -0.49765      4.84512        -0.006347      0.004366     -0.000289
     -2.11070      1.01226     12.23099         0.000132     -0.000523      0.000342
     -5.83086     -1.31909      7.22259        -0.000330      0.000282      0.000387
     -1.67061      5.98366      7.18103         0.000938     -0.001898      0.002271
      3.42306      1.20649      3.53507         0.000791     -0.001476      0.001857
      3.74838      0.87944      6.56037         0.000645     -0.001114     -0.000533
      4.57327      3.37992      6.99186        -0.000421     -0.000139     -0.000983
     -4.60017     -1.82376      8.15734        -0.000719      0.001114      0.000951
     -1.84703     -0.26601      8.21247        -0.000024      0.000428     -0.000056
     -1.84305     -0.32895     11.35640         0.000065      0.000231     -0.001117
     -0.64171      5.02524      6.36306         0.000508     -0.000749      0.000045
     -0.57674      1.96109      6.47937         0.003975     -0.001590      0.002027
     -0.53316      1.97674      3.33407         0.003699     -0.000210     -0.002259
      0.73772     -1.94455      8.23271         0.000737     -0.001293     -0.000583
      0.77155     -1.94661     11.44646         0.000695     -0.000145     -0.001149
      0.93358     -4.99588      8.32469         0.000749     -0.001514      0.001470
      2.13233      0.28191      3.35047        -0.000523      0.001284     -0.001887
      4.98050      1.87747      6.45518         0.000470     -0.000756      0.000501
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30064704 eV

  ML energy  without entropy=     -320.30064704  ML energy(sigma->0) =     -320.30064704

      MLFF:  cpu time      0.0103: real time      0.0146
     LOOP+:  cpu time      0.0103: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.92245134 E(eV): -.32030065E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1702  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59696   -14.39643   -11.78503    -0.14342    -0.29821     0.06993
  in kB     -27.07601   -28.66803   -23.46786    -0.28559    -0.59383     0.13925
  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.   -27.076     -28.668     -23.468      -0.286      -0.594       0.139
  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)
 -----------------------------------------------------------------------------------
      2.16097      0.27469      6.58263         0.000330     -0.000130      0.001343
     -4.32847      2.20741      9.07229        -0.003312     -0.001079      0.001083
      0.84526     -1.57179      4.81546        -0.007819      0.006265     -0.000476
     -0.11748     -1.12516      5.10792        -0.001605      0.002200      0.000093
      0.80251     -2.00601      3.80742        -0.002340      0.001784     -0.000215
      1.16390     -2.33612      5.53463        -0.002412      0.001138     -0.000341
     -5.06238     -1.74897      9.71335        -0.000762      0.001113      0.000397
     -4.19645     -3.36344      7.80562        -0.000675      0.000691      0.000488
     -3.33208     -0.84837      7.91033        -0.000093      0.000139      0.000431
     -1.67904      0.10697      9.79442        -0.000441      0.001570     -0.000303
     -1.71793      1.33469      2.44560        -0.000609      0.000343      0.001992
     -1.66218      1.07947      7.32573        -0.000150     -0.000841     -0.001762
     -0.96092      1.84054      4.89156         0.008253     -0.003824     -0.000072
     -0.79190      3.51922      6.93602        -0.000093     -0.000759     -0.001344
     -0.74079     -1.38226      7.78704         0.000213     -0.000075      0.001212
     -0.51156     -1.06542     11.92804         0.000159     -0.000112     -0.001451
     -4.56658      1.43149      9.88351        -0.000797     -0.002742      0.001198
      0.77350     -3.50029      7.72144        -0.001010     -0.001086      0.000703
      0.88333      5.52272      6.59763         0.000443     -0.000447     -0.001048
      0.82097      1.13518      3.02133         0.002083      0.002011     -0.008037
      0.88430     -1.86694      9.84117         0.002333      0.000267     -0.000512
      0.92982      1.47582      6.72259         0.001610      0.000535      0.007498
      1.56747     -4.91893      9.81331         0.001317     -0.000872      0.000553
      1.92230     -1.11800      7.55163         0.000383     -0.002387     -0.002406
      1.87505     -0.49746      4.84511        -0.006315      0.004348     -0.000287
     -2.11069      1.01224     12.23101         0.000128     -0.000523      0.000342
     -5.83087     -1.31908      7.22261        -0.000331      0.000279      0.000386
     -1.67057      5.98358      7.18112         0.000938     -0.001899      0.002256
      3.42309      1.20643      3.53515         0.000784     -0.001469      0.001849
      3.74840      0.87940      6.56034         0.000642     -0.001109     -0.000525
      4.57325      3.37992      6.99182        -0.000421     -0.000137     -0.000981
     -4.60019     -1.82373      8.15737        -0.000720      0.001109      0.000947
     -1.84703     -0.26600      8.21247        -0.000027      0.000424     -0.000059
     -1.84305     -0.32894     11.35638         0.000060      0.000230     -0.001118
     -0.64169      5.02522      6.36306         0.000500     -0.000746      0.000047
     -0.57665      1.96105      6.47942         0.003961     -0.001586      0.002013
     -0.53307      1.97673      3.33402         0.003689     -0.000208     -0.002254
      0.73774     -1.94458      8.23269         0.000731     -0.001291     -0.000583
      0.77157     -1.94661     11.44643         0.000691     -0.000145     -0.001148
      0.93360     -4.99591      8.32473         0.000741     -0.001509      0.001464
      2.13232      0.28194      3.35043        -0.000525      0.001280     -0.001876
      4.98051      1.87745      6.45520         0.000467     -0.000752      0.000501
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30067575 eV

  ML energy  without entropy=     -320.30067575  ML energy(sigma->0) =     -320.30067575

      MLFF:  cpu time      0.0104: real time      0.0177
     LOOP+:  cpu time      0.0104: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.92399929 E(eV): -.32030068E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1703  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59698   -14.39588   -11.78548    -0.14470    -0.29809     0.06962
  in kB     -27.07605   -28.66692   -23.46877    -0.28814    -0.59360     0.13865
  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.   -27.076     -28.667     -23.469      -0.288      -0.594       0.139
  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)
 -----------------------------------------------------------------------------------
      2.16098      0.27468      6.58266         0.000327     -0.000127      0.001338
     -4.32866      2.20734      9.07234        -0.003298     -0.001054      0.001088
      0.84479     -1.57142      4.81543        -0.007759      0.006220     -0.000467
     -0.11787     -1.12463      5.10791        -0.001592      0.002180      0.000099
      0.80197     -2.00561      3.80737        -0.002327      0.001776     -0.000215
      1.16330     -2.33584      5.53456        -0.002388      0.001128     -0.000342
     -5.06241     -1.74892      9.71336        -0.000763      0.001105      0.000396
     -4.19648     -3.36341      7.80564        -0.000668      0.000689      0.000485
     -3.33208     -0.84836      7.91035        -0.000097      0.000142      0.000430
     -1.67905      0.10703      9.79441        -0.000443      0.001568     -0.000304
     -1.71796      1.33470      2.44569        -0.000606      0.000345      0.001983
     -1.66219      1.07944      7.32566        -0.000147     -0.000842     -0.001762
     -0.96058      1.84038      4.89155         0.008222     -0.003803     -0.000067
     -0.79191      3.51919      6.93596        -0.000094     -0.000757     -0.001336
     -0.74078     -1.38226      7.78709         0.000208     -0.000080      0.001209
     -0.51155     -1.06543     11.92798         0.000157     -0.000110     -0.001450
     -4.56660      1.43136      9.88355        -0.000803     -0.002698      0.001208
      0.77345     -3.50033      7.72147        -0.001005     -0.001083      0.000699
      0.88334      5.52271      6.59759         0.000440     -0.000448     -0.001047
      0.82106      1.13527      3.02099         0.002072      0.001999     -0.008001
      0.88440     -1.86693      9.84115         0.002326      0.000266     -0.000512
      0.92989      1.47584      6.72291         0.001604      0.000534      0.007465
      1.56752     -4.91897      9.81333         0.001308     -0.000870      0.000551
      1.92231     -1.11810      7.55153         0.000375     -0.002376     -0.002399
      1.87478     -0.49728      4.84510        -0.006282      0.004329     -0.000285
     -2.11069      1.01221     12.23102         0.000124     -0.000524      0.000341
     -5.83089     -1.31907      7.22262        -0.000331      0.000277      0.000385
     -1.67053      5.98350      7.18122         0.000939     -0.001900      0.002240
      3.42313      1.20636      3.53523         0.000778     -0.001461      0.001841
      3.74843      0.87935      6.56032         0.000640     -0.001104     -0.000518
      4.57323      3.37991      6.99178        -0.000421     -0.000135     -0.000978
     -4.60020     -1.82370      8.15739        -0.000720      0.001104      0.000943
     -1.84703     -0.26599      8.21247        -0.000030      0.000420     -0.000062
     -1.84305     -0.32894     11.35635         0.000054      0.000229     -0.001118
     -0.64168      5.02520      6.36306         0.000491     -0.000743      0.000050
     -0.57655      1.96102      6.47947         0.003947     -0.001581      0.001998
     -0.53298      1.97673      3.33396         0.003678     -0.000205     -0.002250
      0.73776     -1.94461      8.23268         0.000725     -0.001289     -0.000584
      0.77158     -1.94662     11.44640         0.000687     -0.000144     -0.001147
      0.93362     -4.99595      8.32476         0.000734     -0.001505      0.001459
      2.13231      0.28198      3.35038        -0.000526      0.001276     -0.001864
      4.98052      1.87743      6.45521         0.000463     -0.000747      0.000501
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30070432 eV

  ML energy  without entropy=     -320.30070432  ML energy(sigma->0) =     -320.30070432

      MLFF:  cpu time      0.0102: real time      0.0156
     LOOP+:  cpu time      0.0102: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.92554693 E(eV): -.32030070E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1704  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59700   -14.39532   -11.78595    -0.14597    -0.29798     0.06932
  in kB     -27.07610   -28.66582   -23.46970    -0.29068    -0.59337     0.13805
  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.   -27.076     -28.666     -23.470      -0.291      -0.593       0.138
  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)
 -----------------------------------------------------------------------------------
      2.16098      0.27468      6.58269         0.000325     -0.000123      0.001332
     -4.32885      2.20726      9.07239        -0.003284     -0.001029      0.001093
      0.84433     -1.57105      4.81540        -0.007702      0.006175     -0.000456
     -0.11825     -1.12409      5.10791        -0.001577      0.002160      0.000104
      0.80142     -2.00520      3.80732        -0.002313      0.001767     -0.000215
      1.16271     -2.33556      5.53450        -0.002364      0.001120     -0.000343
     -5.06244     -1.74887      9.71338        -0.000763      0.001097      0.000396
     -4.19651     -3.36338      7.80567        -0.000662      0.000688      0.000482
     -3.33208     -0.84836      7.91037        -0.000100      0.000144      0.000429
     -1.67907      0.10710      9.79440        -0.000445      0.001565     -0.000305
     -1.71798      1.33472      2.44577        -0.000602      0.000347      0.001975
     -1.66220      1.07941      7.32559        -0.000144     -0.000844     -0.001761
     -0.96023      1.84021      4.89155         0.008191     -0.003782     -0.000061
     -0.79191      3.51916      6.93591        -0.000095     -0.000756     -0.001329
     -0.74077     -1.38226      7.78714         0.000202     -0.000085      0.001207
     -0.51154     -1.06543     11.92792         0.000155     -0.000108     -0.001450
     -4.56663      1.43122      9.88359        -0.000809     -0.002654      0.001217
      0.77341     -3.50038      7.72150        -0.001000     -0.001079      0.000695
      0.88336      5.52269      6.59755         0.000436     -0.000449     -0.001047
      0.82115      1.13536      3.02065         0.002062      0.001987     -0.007964
      0.88450     -1.86692      9.84113         0.002319      0.000265     -0.000512
      0.92996      1.47586      6.72323         0.001599      0.000533      0.007432
      1.56758     -4.91901      9.81335         0.001299     -0.000868      0.000548
      1.92233     -1.11820      7.55143         0.000368     -0.002365     -0.002393
      1.87451     -0.49709      4.84509        -0.006250      0.004310     -0.000283
     -2.11068      1.01219     12.23104         0.000119     -0.000525      0.000340
     -5.83090     -1.31906      7.22264        -0.000331      0.000275      0.000384
     -1.67049      5.98342      7.18131         0.000940     -0.001901      0.002225
      3.42316      1.20630      3.53531         0.000771     -0.001453      0.001833
      3.74846      0.87930      6.56029         0.000638     -0.001099     -0.000510
      4.57322      3.37990      6.99174        -0.000421     -0.000133     -0.000976
     -4.60022     -1.82368      8.15741        -0.000720      0.001099      0.000939
     -1.84703     -0.26598      8.21247        -0.000033      0.000416     -0.000065
     -1.84305     -0.32893     11.35633         0.000049      0.000228     -0.001118
     -0.64167      5.02519      6.36306         0.000483     -0.000741      0.000053
     -0.57645      1.96098      6.47952         0.003933     -0.001577      0.001983
     -0.53289      1.97672      3.33391         0.003668     -0.000203     -0.002245
      0.73777     -1.94464      8.23267         0.000718     -0.001287     -0.000585
      0.77160     -1.94662     11.44638         0.000683     -0.000144     -0.001147
      0.93364     -4.99598      8.32480         0.000726     -0.001500      0.001453
      2.13230      0.28201      3.35034        -0.000527      0.001271     -0.001853
      4.98054      1.87741      6.45522         0.000460     -0.000742      0.000500
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30073274 eV

  ML energy  without entropy=     -320.30073274  ML energy(sigma->0) =     -320.30073274

      MLFF:  cpu time      0.0114: real time      0.0124
     LOOP+:  cpu time      0.0114: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.92709425 E(eV): -.32030073E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1705  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59703   -14.39477   -11.78642    -0.14725    -0.29786     0.06903
  in kB     -27.07615   -28.66472   -23.47064    -0.29322    -0.59314     0.13746
  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.   -27.076     -28.665     -23.471      -0.293      -0.593       0.137
  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)
 -----------------------------------------------------------------------------------
      2.16099      0.27468      6.58273         0.000322     -0.000119      0.001327
     -4.32903      2.20718      9.07245        -0.003270     -0.001005      0.001097
      0.84386     -1.57068      4.81537        -0.007645      0.006129     -0.000446
     -0.11863     -1.12356      5.10790        -0.001562      0.002139      0.000109
      0.80088     -2.00479      3.80727        -0.002300      0.001759     -0.000213
      1.16212     -2.33528      5.53443        -0.002341      0.001112     -0.000345
     -5.06247     -1.74882      9.71340        -0.000763      0.001089      0.000395
     -4.19654     -3.36335      7.80569        -0.000655      0.000686      0.000479
     -3.33208     -0.84835      7.91039        -0.000104      0.000147      0.000428
     -1.67909      0.10716      9.79439        -0.000447      0.001562     -0.000306
     -1.71801      1.33473      2.44586        -0.000598      0.000348      0.001967
     -1.66221      1.07937      7.32552        -0.000142     -0.000846     -0.001761
     -0.95988      1.84005      4.89155         0.008160     -0.003762     -0.000057
     -0.79191      3.51913      6.93585        -0.000096     -0.000754     -0.001322
     -0.74076     -1.38226      7.78719         0.000197     -0.000091      0.001204
     -0.51154     -1.06544     11.92786         0.000153     -0.000106     -0.001449
     -4.56666      1.43109      9.88364        -0.000815     -0.002610      0.001226
      0.77337     -3.50043      7.72153        -0.000995     -0.001076      0.000691
      0.88338      5.52267      6.59750         0.000433     -0.000449     -0.001046
      0.82124      1.13544      3.02031         0.002051      0.001975     -0.007928
      0.88460     -1.86691      9.84111         0.002313      0.000264     -0.000512
      0.93003      1.47588      6.72355         0.001594      0.000531      0.007398
      1.56764     -4.91904      9.81338         0.001290     -0.000866      0.000545
      1.92235     -1.11831      7.55133         0.000361     -0.002354     -0.002386
      1.87423     -0.49691      4.84507        -0.006217      0.004292     -0.000281
     -2.11067      1.01217     12.23105         0.000115     -0.000525      0.000339
     -5.83091     -1.31905      7.22266        -0.000331      0.000273      0.000383
     -1.67045      5.98333      7.18141         0.000940     -0.001900      0.002212
      3.42320      1.20624      3.53539         0.000764     -0.001446      0.001825
      3.74849      0.87925      6.56027         0.000636     -0.001093     -0.000502
      4.57320      3.37990      6.99170        -0.000421     -0.000132     -0.000973
     -4.60024     -1.82365      8.15743        -0.000721      0.001094      0.000935
     -1.84703     -0.26597      8.21247        -0.000036      0.000413     -0.000068
     -1.84304     -0.32893     11.35630         0.000044      0.000227     -0.001119
     -0.64165      5.02517      6.36306         0.000475     -0.000739      0.000055
     -0.57636      1.96094      6.47957         0.003919     -0.001573      0.001969
     -0.53280      1.97671      3.33386         0.003656     -0.000200     -0.002240
      0.73779     -1.94467      8.23265         0.000712     -0.001284     -0.000585
      0.77162     -1.94662     11.44635         0.000679     -0.000142     -0.001147
      0.93366     -4.99602      8.32483         0.000719     -0.001496      0.001447
      2.13229      0.28204      3.35029        -0.000528      0.001266     -0.001843
      4.98055      1.87739      6.45523         0.000456     -0.000737      0.000500
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30076103 eV

  ML energy  without entropy=     -320.30076103  ML energy(sigma->0) =     -320.30076103

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.92864126 E(eV): -.32030076E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1706  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59705   -14.39422   -11.78690    -0.14852    -0.29775     0.06873
  in kB     -27.07620   -28.66362   -23.47159    -0.29575    -0.59292     0.13687
  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.   -27.076     -28.664     -23.471      -0.296      -0.593       0.137
  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)
 -----------------------------------------------------------------------------------
      2.16100      0.27467      6.58276         0.000319     -0.000116      0.001322
     -4.32922      2.20711      9.07250        -0.003256     -0.000981      0.001102
      0.84340     -1.57031      4.81534        -0.007588      0.006084     -0.000439
     -0.11901     -1.12303      5.10790        -0.001547      0.002119      0.000115
      0.80034     -2.00438      3.80722        -0.002286      0.001751     -0.000211
      1.16154     -2.33501      5.53435        -0.002318      0.001103     -0.000347
     -5.06251     -1.74877      9.71342        -0.000763      0.001080      0.000393
     -4.19657     -3.36332      7.80571        -0.000648      0.000683      0.000476
     -3.33209     -0.84835      7.91041        -0.000108      0.000150      0.000427
     -1.67910      0.10723      9.79438        -0.000449      0.001559     -0.000306
     -1.71804      1.33474      2.44594        -0.000594      0.000350      0.001959
     -1.66221      1.07934      7.32545        -0.000139     -0.000849     -0.001759
     -0.95953      1.83988      4.89155         0.008128     -0.003741     -0.000056
     -0.79192      3.51909      6.93579        -0.000097     -0.000752     -0.001316
     -0.74075     -1.38227      7.78724         0.000191     -0.000096      0.001202
     -0.51153     -1.06544     11.92780         0.000152     -0.000104     -0.001448
     -4.56669      1.43096      9.88368        -0.000820     -0.002565      0.001235
      0.77332     -3.50047      7.72156        -0.000990     -0.001073      0.000687
      0.88340      5.52265      6.59746         0.000430     -0.000450     -0.001046
      0.82133      1.13553      3.01996         0.002041      0.001963     -0.007892
      0.88469     -1.86690      9.84109         0.002306      0.000262     -0.000512
      0.93009      1.47591      6.72387         0.001589      0.000530      0.007364
      1.56770     -4.91908      9.81340         0.001281     -0.000864      0.000542
      1.92237     -1.11841      7.55123         0.000353     -0.002344     -0.002379
      1.87396     -0.49672      4.84506        -0.006183      0.004273     -0.000279
     -2.11066      1.01215     12.23106         0.000111     -0.000526      0.000338
     -5.83092     -1.31903      7.22267        -0.000331      0.000270      0.000382
     -1.67041      5.98325      7.18151         0.000938     -0.001895      0.002201
      3.42323      1.20617      3.53547         0.000757     -0.001438      0.001817
      3.74851      0.87920      6.56024         0.000634     -0.001088     -0.000495
      4.57318      3.37989      6.99166        -0.000422     -0.000131     -0.000971
     -4.60025     -1.82362      8.15746        -0.000721      0.001090      0.000932
     -1.84703     -0.26596      8.21247        -0.000039      0.000410     -0.000071
     -1.84304     -0.32892     11.35628         0.000039      0.000225     -0.001119
     -0.64164      5.02515      6.36307         0.000468     -0.000739      0.000056
     -0.57626      1.96090      6.47962         0.003906     -0.001568      0.001955
     -0.53272      1.97671      3.33380         0.003645     -0.000197     -0.002233
      0.73781     -1.94470      8.23264         0.000705     -0.001281     -0.000586
      0.77163     -1.94663     11.44632         0.000674     -0.000141     -0.001146
      0.93368     -4.99606      8.32487         0.000712     -0.001491      0.001442
      2.13227      0.28207      3.35025        -0.000528      0.001259     -0.001834
      4.98056      1.87738      6.45524         0.000453     -0.000733      0.000499
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30078917 eV

  ML energy  without entropy=     -320.30078917  ML energy(sigma->0) =     -320.30078917

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.93018795 E(eV): -.32030079E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1707  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59708   -14.39367   -11.78739    -0.14979    -0.29764     0.06844
  in kB     -27.07624   -28.66253   -23.47256    -0.29829    -0.59271     0.13629
  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.   -27.076     -28.662     -23.472      -0.298      -0.593       0.136
  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)
 -----------------------------------------------------------------------------------
      2.16101      0.27467      6.58280         0.000316     -0.000112      0.001317
     -4.32941      2.20703      9.07256        -0.003242     -0.000958      0.001106
      0.84294     -1.56994      4.81531        -0.007530      0.006038     -0.000433
     -0.11940     -1.12250      5.10790        -0.001535      0.002101      0.000121
      0.79980     -2.00397      3.80717        -0.002272      0.001742     -0.000209
      1.16095     -2.33473      5.53428        -0.002295      0.001094     -0.000347
     -5.06254     -1.74872      9.71343        -0.000764      0.001072      0.000391
     -4.19660     -3.36329      7.80573        -0.000641      0.000680      0.000473
     -3.33209     -0.84834      7.91043        -0.000112      0.000153      0.000425
     -1.67912      0.10729      9.79436        -0.000451      0.001556     -0.000306
     -1.71806      1.33476      2.44603        -0.000589      0.000352      0.001951
     -1.66222      1.07930      7.32538        -0.000137     -0.000851     -0.001758
     -0.95918      1.83972      4.89155         0.008097     -0.003721     -0.000057
     -0.79192      3.51906      6.93573        -0.000098     -0.000750     -0.001309
     -0.74074     -1.38227      7.78729         0.000186     -0.000102      0.001199
     -0.51152     -1.06545     11.92774         0.000150     -0.000102     -0.001448
     -4.56672      1.43083      9.88373        -0.000825     -0.002521      0.001244
      0.77328     -3.50052      7.72159        -0.000985     -0.001070      0.000683
      0.88342      5.52263      6.59741         0.000427     -0.000450     -0.001045
      0.82142      1.13562      3.01962         0.002031      0.001951     -0.007856
      0.88479     -1.86689      9.84107         0.002299      0.000261     -0.000512
      0.93016      1.47593      6.72419         0.001584      0.000529      0.007330
      1.56775     -4.91911      9.81342         0.001272     -0.000861      0.000540
      1.92239     -1.11851      7.55113         0.000346     -0.002333     -0.002372
      1.87369     -0.49654      4.84505        -0.006150      0.004255     -0.000276
     -2.11066      1.01213     12.23108         0.000106     -0.000527      0.000338
     -5.83094     -1.31902      7.22269        -0.000332      0.000268      0.000380
     -1.67037      5.98317      7.18160         0.000934     -0.001887      0.002194
      3.42327      1.20611      3.53555         0.000749     -0.001431      0.001808
      3.74854      0.87916      6.56022         0.000631     -0.001083     -0.000487
      4.57316      3.37988      6.99162        -0.000422     -0.000130     -0.000968
     -4.60027     -1.82359      8.15748        -0.000721      0.001086      0.000929
     -1.84703     -0.26595      8.21247        -0.000042      0.000407     -0.000075
     -1.84304     -0.32891     11.35625         0.000033      0.000224     -0.001119
     -0.64163      5.02514      6.36307         0.000462     -0.000740      0.000056
     -0.57617      1.96086      6.47967         0.003893     -0.001562      0.001942
     -0.53263      1.97670      3.33375         0.003632     -0.000194     -0.002225
      0.73783     -1.94473      8.23263         0.000699     -0.001279     -0.000586
      0.77165     -1.94663     11.44630         0.000670     -0.000139     -0.001146
      0.93369     -4.99609      8.32490         0.000705     -0.001486      0.001436
      2.13226      0.28210      3.35020        -0.000527      0.001249     -0.001827
      4.98057      1.87736      6.45525         0.000449     -0.000728      0.000498
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30081717 eV

  ML energy  without entropy=     -320.30081717  ML energy(sigma->0) =     -320.30081717

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.93173434 E(eV): -.32030082E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1708  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59710   -14.39312   -11.78788    -0.15106    -0.29754     0.06816
  in kB     -27.07629   -28.66144   -23.47354    -0.30082    -0.59250     0.13572
  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.   -27.076     -28.661     -23.473      -0.301      -0.593       0.136
  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)
 -----------------------------------------------------------------------------------
      2.16102      0.27466      6.58283         0.000314     -0.000108      0.001311
     -4.32960      2.20696      9.07261        -0.003228     -0.000934      0.001110
      0.84247     -1.56957      4.81528        -0.007471      0.005993     -0.000428
     -0.11978     -1.12197      5.10791        -0.001524      0.002083      0.000127
      0.79925     -2.00356      3.80712        -0.002259      0.001733     -0.000207
      1.16037     -2.33446      5.53421        -0.002272      0.001084     -0.000347
     -5.06257     -1.74867      9.71345        -0.000764      0.001063      0.000389
     -4.19663     -3.36326      7.80575        -0.000634      0.000677      0.000470
     -3.33209     -0.84834      7.91045        -0.000116      0.000156      0.000424
     -1.67914      0.10736      9.79435        -0.000453      0.001553     -0.000307
     -1.71809      1.33477      2.44611        -0.000585      0.000353      0.001943
     -1.66223      1.07927      7.32530        -0.000134     -0.000854     -0.001757
     -0.95883      1.83955      4.89154         0.008066     -0.003701     -0.000061
     -0.79193      3.51903      6.93567        -0.000099     -0.000748     -0.001302
     -0.74073     -1.38227      7.78735         0.000180     -0.000108      0.001197
     -0.51152     -1.06545     11.92768         0.000149     -0.000100     -0.001447
     -4.56675      1.43070      9.88378        -0.000830     -0.002478      0.001253
      0.77324     -3.50056      7.72162        -0.000980     -0.001067      0.000678
      0.88344      5.52262      6.59737         0.000425     -0.000450     -0.001044
      0.82151      1.13571      3.01927         0.002021      0.001939     -0.007821
      0.88489     -1.86688      9.84105         0.002292      0.000259     -0.000512
      0.93023      1.47595      6.72452         0.001579      0.000528      0.007296
      1.56781     -4.91915      9.81345         0.001263     -0.000859      0.000537
      1.92241     -1.11861      7.55103         0.000338     -0.002322     -0.002365
      1.87341     -0.49635      4.84503        -0.006116      0.004237     -0.000274
     -2.11065      1.01211     12.23109         0.000102     -0.000527      0.000337
     -5.83095     -1.31901      7.22270        -0.000332      0.000266      0.000379
     -1.67033      5.98309      7.18170         0.000928     -0.001876      0.002189
      3.42330      1.20605      3.53563         0.000742     -0.001423      0.001800
      3.74857      0.87911      6.56019         0.000629     -0.001078     -0.000480
      4.57315      3.37988      6.99158        -0.000422     -0.000129     -0.000965
     -4.60029     -1.82357      8.15750        -0.000721      0.001082      0.000927
     -1.84703     -0.26594      8.21247        -0.000045      0.000404     -0.000078
     -1.84304     -0.32891     11.35622         0.000028      0.000222     -0.001120
     -0.64161      5.02512      6.36307         0.000458     -0.000743      0.000055
     -0.57607      1.96082      6.47972         0.003879     -0.001557      0.001931
     -0.53254      1.97670      3.33369         0.003619     -0.000191     -0.002216
      0.73785     -1.94476      8.23261         0.000692     -0.001276     -0.000586
      0.77167     -1.94663     11.44627         0.000665     -0.000137     -0.001146
      0.93371     -4.99613      8.32494         0.000699     -0.001481      0.001430
      2.13225      0.28213      3.35015        -0.000527      0.001239     -0.001820
      4.98058      1.87734      6.45526         0.000446     -0.000723      0.000497
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30084504 eV

  ML energy  without entropy=     -320.30084504  ML energy(sigma->0) =     -320.30084504

      MLFF:  cpu time      0.0100: real time      0.0176
     LOOP+:  cpu time      0.0100: real time      0.0176

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.93328041 E(eV): -.32030085E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1709  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59712   -14.39257   -11.78838    -0.15233    -0.29743     0.06787
  in kB     -27.07633   -28.66034   -23.47453    -0.30334    -0.59229     0.13515
  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.   -27.076     -28.660     -23.474      -0.303      -0.592       0.135
  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)
 -----------------------------------------------------------------------------------
      2.16103      0.27466      6.58287         0.000311     -0.000105      0.001306
     -4.32979      2.20689      9.07267        -0.003214     -0.000911      0.001113
      0.84201     -1.56920      4.81525        -0.007412      0.005949     -0.000424
     -0.12016     -1.12145      5.10791        -0.001514      0.002065      0.000134
      0.79871     -2.00314      3.80707        -0.002245      0.001723     -0.000206
      1.15979     -2.33419      5.53414        -0.002250      0.001073     -0.000346
     -5.06260     -1.74862      9.71347        -0.000764      0.001055      0.000387
     -4.19666     -3.36323      7.80577        -0.000628      0.000674      0.000467
     -3.33209     -0.84833      7.91046        -0.000120      0.000159      0.000424
     -1.67916      0.10743      9.79434        -0.000455      0.001550     -0.000308
     -1.71812      1.33478      2.44620        -0.000580      0.000355      0.001935
     -1.66223      1.07924      7.32523        -0.000131     -0.000856     -0.001755
     -0.95847      1.83939      4.89154         0.008034     -0.003681     -0.000066
     -0.79193      3.51900      6.93561        -0.000100     -0.000746     -0.001296
     -0.74072     -1.38227      7.78740         0.000175     -0.000113      0.001194
     -0.51151     -1.06546     11.92762         0.000148     -0.000099     -0.001446
     -4.56678      1.43057      9.88382        -0.000835     -0.002435      0.001262
      0.77319     -3.50061      7.72165        -0.000975     -0.001063      0.000674
      0.88346      5.52260      6.59733         0.000422     -0.000450     -0.001044
      0.82160      1.13579      3.01892         0.002012      0.001926     -0.007785
      0.88499     -1.86686      9.84103         0.002285      0.000258     -0.000512
      0.93030      1.47597      6.72484         0.001573      0.000527      0.007262
      1.56787     -4.91919      9.81347         0.001254     -0.000857      0.000535
      1.92242     -1.11871      7.55092         0.000331     -0.002311     -0.002359
      1.87314     -0.49616      4.84502        -0.006082      0.004219     -0.000272
     -2.11064      1.01209     12.23111         0.000098     -0.000528      0.000336
     -5.83096     -1.31900      7.22272        -0.000333      0.000263      0.000377
     -1.67028      5.98301      7.18179         0.000921     -0.001862      0.002186
      3.42334      1.20598      3.53571         0.000735     -0.001415      0.001792
      3.74860      0.87906      6.56017         0.000626     -0.001074     -0.000473
      4.57313      3.37987      6.99154        -0.000422     -0.000128     -0.000962
     -4.60031     -1.82354      8.15753        -0.000720      0.001077      0.000924
     -1.84703     -0.26593      8.21247        -0.000048      0.000402     -0.000081
     -1.84303     -0.32890     11.35620         0.000022      0.000220     -0.001120
     -0.64160      5.02510      6.36307         0.000454     -0.000747      0.000054
     -0.57597      1.96078      6.47977         0.003866     -0.001551      0.001920
     -0.53245      1.97669      3.33364         0.003605     -0.000188     -0.002205
      0.73787     -1.94479      8.23260         0.000685     -0.001273     -0.000586
      0.77169     -1.94664     11.44624         0.000660     -0.000135     -0.001145
      0.93373     -4.99617      8.32498         0.000692     -0.001476      0.001424
      2.13224      0.28217      3.35011        -0.000525      0.001227     -0.001815
      4.98059      1.87732      6.45528         0.000442     -0.000718      0.000496
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30087276 eV

  ML energy  without entropy=     -320.30087276  ML energy(sigma->0) =     -320.30087276

      MLFF:  cpu time      0.0112: real time      0.0120
     LOOP+:  cpu time      0.0111: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.93482618 E(eV): -.32030087E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1710  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59714   -14.39203   -11.78888    -0.15360    -0.29733     0.06759
  in kB     -27.07638   -28.65925   -23.47554    -0.30586    -0.59208     0.13459
  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.   -27.076     -28.659     -23.475      -0.306      -0.592       0.135
  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)
 -----------------------------------------------------------------------------------
      2.16104      0.27466      6.58290         0.000310     -0.000102      0.001301
     -4.32998      2.20682      9.07273        -0.003200     -0.000888      0.001117
      0.84155     -1.56883      4.81522        -0.007353      0.005906     -0.000418
     -0.12054     -1.12092      5.10792        -0.001503      0.002047      0.000141
      0.79817     -2.00273      3.80702        -0.002231      0.001713     -0.000205
      1.15921     -2.33391      5.53406        -0.002227      0.001062     -0.000346
     -5.06263     -1.74857      9.71348        -0.000765      0.001047      0.000385
     -4.19669     -3.36320      7.80580        -0.000621      0.000672      0.000465
     -3.33210     -0.84833      7.91048        -0.000123      0.000162      0.000423
     -1.67917      0.10749      9.79433        -0.000456      0.001547     -0.000308
     -1.71814      1.33480      2.44629        -0.000576      0.000356      0.001926
     -1.66224      1.07920      7.32516        -0.000128     -0.000858     -0.001754
     -0.95812      1.83922      4.89154         0.008003     -0.003661     -0.000073
     -0.79193      3.51897      6.93556        -0.000101     -0.000745     -0.001289
     -0.74071     -1.38227      7.78745         0.000169     -0.000119      0.001192
     -0.51150     -1.06546     11.92756         0.000147     -0.000098     -0.001446
     -4.56681      1.43044      9.88387        -0.000840     -0.002392      0.001271
      0.77315     -3.50066      7.72168        -0.000970     -0.001060      0.000670
      0.88348      5.52258      6.59728         0.000420     -0.000451     -0.001043
      0.82169      1.13588      3.01858         0.002002      0.001914     -0.007749
      0.88509     -1.86685      9.84101         0.002278      0.000256     -0.000511
      0.93037      1.47600      6.72516         0.001567      0.000527      0.007228
      1.56793     -4.91923      9.81349         0.001245     -0.000855      0.000533
      1.92244     -1.11882      7.55082         0.000324     -0.002299     -0.002352
      1.87286     -0.49598      4.84501        -0.006048      0.004201     -0.000270
     -2.11064      1.01206     12.23112         0.000094     -0.000529      0.000335
     -5.83098     -1.31899      7.22274        -0.000334      0.000261      0.000375
     -1.67024      5.98293      7.18189         0.000913     -0.001848      0.002184
      3.42337      1.20592      3.53579         0.000727     -0.001407      0.001783
      3.74862      0.87901      6.56014         0.000623     -0.001069     -0.000465
      4.57311      3.37987      6.99149        -0.000422     -0.000126     -0.000958
     -4.60032     -1.82351      8.15755        -0.000720      0.001073      0.000922
     -1.84703     -0.26592      8.21247        -0.000051      0.000398     -0.000084
     -1.84303     -0.32890     11.35617         0.000017      0.000218     -0.001120
     -0.64159      5.02508      6.36307         0.000451     -0.000750      0.000052
     -0.57588      1.96075      6.47982         0.003853     -0.001545      0.001909
     -0.53236      1.97669      3.33358         0.003592     -0.000184     -0.002194
      0.73788     -1.94482      8.23259         0.000678     -0.001270     -0.000586
      0.77170     -1.94664     11.44622         0.000655     -0.000133     -0.001145
      0.93375     -4.99620      8.32501         0.000685     -0.001471      0.001418
      2.13223      0.28220      3.35006        -0.000524      0.001215     -0.001809
      4.98061      1.87730      6.45529         0.000439     -0.000713      0.000495
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30090034 eV

  ML energy  without entropy=     -320.30090034  ML energy(sigma->0) =     -320.30090034

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.93637164 E(eV): -.32030090E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1711  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59717   -14.39148   -11.78939    -0.15486    -0.29723     0.06731
  in kB     -27.07644   -28.65817   -23.47655    -0.30837    -0.59188     0.13404
  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.   -27.076     -28.658     -23.476      -0.308      -0.592       0.134
  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)
 -----------------------------------------------------------------------------------
      2.16104      0.27465      6.58293         0.000308     -0.000098      0.001295
     -4.33017      2.20675      9.07279        -0.003186     -0.000865      0.001120
      0.84109     -1.56847      4.81519        -0.007295      0.005864     -0.000410
     -0.12092     -1.12040      5.10792        -0.001491      0.002029      0.000147
      0.79762     -2.00232      3.80697        -0.002217      0.001702     -0.000205
      1.15863     -2.33364      5.53399        -0.002206      0.001052     -0.000346
     -5.06267     -1.74853      9.71350        -0.000765      0.001038      0.000383
     -4.19672     -3.36317      7.80582        -0.000614      0.000669      0.000462
     -3.33210     -0.84832      7.91050        -0.000127      0.000165      0.000422
     -1.67919      0.10756      9.79432        -0.000458      0.001544     -0.000309
     -1.71817      1.33481      2.44637        -0.000573      0.000358      0.001918
     -1.66225      1.07917      7.32508        -0.000125     -0.000860     -0.001753
     -0.95776      1.83905      4.89154         0.007972     -0.003642     -0.000079
     -0.79194      3.51893      6.93550        -0.000102     -0.000744     -0.001283
     -0.74070     -1.38227      7.78750         0.000163     -0.000125      0.001189
     -0.51149     -1.06547     11.92750         0.000145     -0.000096     -0.001445
     -4.56684      1.43031      9.88392        -0.000844     -0.002349      0.001280
      0.77311     -3.50070      7.72171        -0.000964     -0.001057      0.000666
      0.88350      5.52256      6.59724         0.000417     -0.000451     -0.001042
      0.82178      1.13597      3.01823         0.001992      0.001901     -0.007713
      0.88519     -1.86684      9.84099         0.002271      0.000254     -0.000511
      0.93044      1.47602      6.72549         0.001561      0.000526      0.007193
      1.56799     -4.91926      9.81352         0.001237     -0.000852      0.000531
      1.92246     -1.11892      7.55072         0.000317     -0.002288     -0.002345
      1.87259     -0.49579      4.84500        -0.006014      0.004183     -0.000268
     -2.11063      1.01204     12.23114         0.000089     -0.000530      0.000334
     -5.83099     -1.31897      7.22275        -0.000334      0.000259      0.000374
     -1.67020      5.98285      7.18199         0.000906     -0.001835      0.002181
      3.42341      1.20586      3.53587         0.000721     -0.001399      0.001775
      3.74865      0.87896      6.56012         0.000621     -0.001065     -0.000458
      4.57309      3.37986      6.99145        -0.000422     -0.000125     -0.000955
     -4.60034     -1.82349      8.15757        -0.000719      0.001068      0.000919
     -1.84703     -0.26590      8.21247        -0.000054      0.000395     -0.000086
     -1.84303     -0.32889     11.35614         0.000012      0.000217     -0.001120
     -0.64158      5.02507      6.36307         0.000447     -0.000753      0.000050
     -0.57578      1.96071      6.47987         0.003839     -0.001539      0.001899
     -0.53227      1.97668      3.33353         0.003579     -0.000181     -0.002183
      0.73790     -1.94485      8.23257         0.000671     -0.001267     -0.000585
      0.77172     -1.94665     11.44619         0.000650     -0.000132     -0.001145
      0.93377     -4.99624      8.32505         0.000678     -0.001467      0.001412
      2.13221      0.28223      3.35001        -0.000523      0.001204     -0.001803
      4.98062      1.87728      6.45530         0.000436     -0.000709      0.000495
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30092778 eV

  ML energy  without entropy=     -320.30092778  ML energy(sigma->0) =     -320.30092778

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.93791679 E(eV): -.32030093E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1712  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59721   -14.39094   -11.78990    -0.15611    -0.29713     0.06703
  in kB     -27.07651   -28.65708   -23.47757    -0.31087    -0.59168     0.13348
  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.   -27.076     -28.657     -23.477      -0.311      -0.592       0.133
  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)
 -----------------------------------------------------------------------------------
      2.16105      0.27465      6.58297         0.000307     -0.000095      0.001290
     -4.33037      2.20668      9.07284        -0.003171     -0.000843      0.001123
      0.84063     -1.56810      4.81516        -0.007239      0.005821     -0.000402
     -0.12129     -1.11987      5.10793        -0.001478      0.002010      0.000153
      0.79708     -2.00190      3.80692        -0.002203      0.001692     -0.000205
      1.15805     -2.33337      5.53392        -0.002184      0.001043     -0.000347
     -5.06270     -1.74848      9.71352        -0.000765      0.001030      0.000382
     -4.19675     -3.36314      7.80584        -0.000608      0.000668      0.000460
     -3.33210     -0.84832      7.91052        -0.000130      0.000168      0.000421
     -1.67921      0.10763      9.79430        -0.000460      0.001541     -0.000310
     -1.71819      1.33483      2.44646        -0.000570      0.000360      0.001908
     -1.66226      1.07913      7.32501        -0.000121     -0.000861     -0.001753
     -0.95741      1.83889      4.89154         0.007941     -0.003623     -0.000084
     -0.79194      3.51890      6.93544        -0.000103     -0.000743     -0.001276
     -0.74069     -1.38228      7.78755         0.000156     -0.000130      0.001187
     -0.51149     -1.06548     11.92743         0.000143     -0.000095     -0.001444
     -4.56687      1.43018      9.88397        -0.000848     -0.002306      0.001289
      0.77306     -3.50075      7.72174        -0.000959     -0.001053      0.000661
      0.88352      5.52254      6.59719         0.000413     -0.000451     -0.001042
      0.82187      1.13606      3.01788         0.001982      0.001889     -0.007677
      0.88529     -1.86683      9.84096         0.002264      0.000252     -0.000510
      0.93051      1.47604      6.72581         0.001555      0.000526      0.007159
      1.56804     -4.91930      9.81354         0.001229     -0.000850      0.000529
      1.92248     -1.11902      7.55062         0.000310     -0.002276     -0.002337
      1.87231     -0.49560      4.84498        -0.005980      0.004165     -0.000266
     -2.11062      1.01202     12.23115         0.000085     -0.000531      0.000334
     -5.83101     -1.31896      7.22277        -0.000335      0.000256      0.000372
     -1.67016      5.98276      7.18209         0.000899     -0.001823      0.002176
      3.42344      1.20579      3.53595         0.000714     -0.001391      0.001767
      3.74868      0.87892      6.56009         0.000618     -0.001060     -0.000451
      4.57308      3.37985      6.99141        -0.000422     -0.000124     -0.000952
     -4.60036     -1.82346      8.15760        -0.000718      0.001063      0.000915
     -1.84703     -0.26589      8.21247        -0.000057      0.000391     -0.000088
     -1.84303     -0.32889     11.35612         0.000008      0.000215     -0.001120
     -0.64156      5.02505      6.36307         0.000443     -0.000756      0.000048
     -0.57568      1.96067      6.47992         0.003825     -0.001533      0.001888
     -0.53218      1.97668      3.33347         0.003566     -0.000179     -0.002172
      0.73792     -1.94489      8.23256         0.000664     -0.001265     -0.000585
      0.77174     -1.94665     11.44616         0.000645     -0.000130     -0.001144
      0.93379     -4.99628      8.32508         0.000670     -0.001462      0.001405
      2.13220      0.28226      3.34997        -0.000522      0.001194     -0.001795
      4.98063      1.87726      6.45531         0.000433     -0.000705      0.000494
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30095508 eV

  ML energy  without entropy=     -320.30095508  ML energy(sigma->0) =     -320.30095508

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.93946164 E(eV): -.32030096E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1713  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59725   -14.39039   -11.79042    -0.15736    -0.29703     0.06676
  in kB     -27.07658   -28.65600   -23.47860    -0.31336    -0.59149     0.13294
  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.   -27.076     -28.656     -23.478      -0.313      -0.592       0.133
  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)
 -----------------------------------------------------------------------------------
      2.16106      0.27465      6.58300         0.000306     -0.000093      0.001284
     -4.33056      2.20661      9.07290        -0.003157     -0.000821      0.001126
      0.84017     -1.56773      4.81513        -0.007184      0.005778     -0.000394
     -0.12167     -1.11935      5.10794        -0.001464      0.001991      0.000158
      0.79653     -2.00149      3.80687        -0.002189      0.001682     -0.000204
      1.15748     -2.33310      5.53384        -0.002164      0.001035     -0.000349
     -5.06273     -1.74843      9.71354        -0.000766      0.001022      0.000382
     -4.19678     -3.36311      7.80586        -0.000601      0.000667      0.000458
     -3.33211     -0.84831      7.91054        -0.000133      0.000171      0.000421
     -1.67923      0.10770      9.79429        -0.000461      0.001537     -0.000311
     -1.71822      1.33484      2.44654        -0.000566      0.000361      0.001899
     -1.66226      1.07909      7.32493        -0.000117     -0.000861     -0.001752
     -0.95705      1.83872      4.89153         0.007910     -0.003604     -0.000088
     -0.79194      3.51887      6.93538        -0.000104     -0.000742     -0.001270
     -0.74068     -1.38228      7.78760         0.000150     -0.000135      0.001184
     -0.51148     -1.06548     11.92737         0.000141     -0.000093     -0.001442
     -4.56690      1.43006      9.88402        -0.000851     -0.002263      0.001297
      0.77302     -3.50080      7.72177        -0.000954     -0.001050      0.000657
      0.88354      5.52252      6.59715         0.000409     -0.000452     -0.001041
      0.82196      1.13615      3.01753         0.001972      0.001877     -0.007640
      0.88539     -1.86682      9.84094         0.002257      0.000250     -0.000510
      0.93058      1.47607      6.72614         0.001548      0.000527      0.007124
      1.56810     -4.91934      9.81357         0.001221     -0.000847      0.000528
      1.92249     -1.11913      7.55051         0.000303     -0.002265     -0.002330
      1.87204     -0.49541      4.84497        -0.005945      0.004146     -0.000264
     -2.11062      1.01200     12.23117         0.000081     -0.000532      0.000333
     -5.83102     -1.31895      7.22279        -0.000335      0.000254      0.000371
     -1.67012      5.98268      7.18218         0.000894     -0.001815      0.002168
      3.42348      1.20573      3.53603         0.000708     -0.001383      0.001758
      3.74871      0.87887      6.56007         0.000615     -0.001055     -0.000444
      4.57306      3.37985      6.99137        -0.000422     -0.000122     -0.000949
     -4.60037     -1.82343      8.15762        -0.000717      0.001057      0.000911
     -1.84703     -0.26588      8.21246        -0.000060      0.000387     -0.000090
     -1.84302     -0.32888     11.35609         0.000003      0.000214     -0.001120
     -0.64155      5.02503      6.36307         0.000439     -0.000757      0.000047
     -0.57558      1.96063      6.47997         0.003811     -0.001528      0.001876
     -0.53208      1.97667      3.33342         0.003554     -0.000176     -0.002162
      0.73794     -1.94492      8.23254         0.000657     -0.001262     -0.000584
      0.77175     -1.94665     11.44613         0.000641     -0.000129     -0.001144
      0.93381     -4.99631      8.32512         0.000663     -0.001457      0.001399
      2.13219      0.28230      3.34992        -0.000521      0.001187     -0.001786
      4.98064      1.87724      6.45532         0.000431     -0.000701      0.000494
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30098225 eV

  ML energy  without entropy=     -320.30098225  ML energy(sigma->0) =     -320.30098225

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.94100619 E(eV): -.32030098E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1714  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59729   -14.38985   -11.79094    -0.15861    -0.29693     0.06649
  in kB     -27.07667   -28.65492   -23.47964    -0.31585    -0.59129     0.13240
  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.   -27.076     -28.655     -23.480      -0.316      -0.591       0.132
  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)
 -----------------------------------------------------------------------------------
      2.16107      0.27464      6.58304         0.000305     -0.000090      0.001278
     -4.33075      2.20654      9.07296        -0.003143     -0.000799      0.001129
      0.83971     -1.56736      4.81510        -0.007128      0.005735     -0.000388
     -0.12205     -1.11883      5.10796        -0.001450      0.001972      0.000164
      0.79599     -2.00107      3.80682        -0.002174      0.001672     -0.000201
      1.15690     -2.33283      5.53376        -0.002143      0.001026     -0.000350
     -5.06276     -1.74838      9.71355        -0.000767      0.001013      0.000382
     -4.19681     -3.36308      7.80588        -0.000595      0.000666      0.000455
     -3.33211     -0.84831      7.91056        -0.000137      0.000174      0.000421
     -1.67925      0.10776      9.79428        -0.000462      0.001534     -0.000313
     -1.71825      1.33486      2.44663        -0.000563      0.000363      0.001889
     -1.66227      1.07906      7.32486        -0.000113     -0.000862     -0.001752
     -0.95669      1.83855      4.89153         0.007878     -0.003585     -0.000090
     -0.79195      3.51884      6.93532        -0.000105     -0.000741     -0.001263
     -0.74067     -1.38228      7.78766         0.000143     -0.000140      0.001182
     -0.51147     -1.06549     11.92731         0.000139     -0.000092     -0.001441
     -4.56694      1.42993      9.88407        -0.000855     -0.002220      0.001306
      0.77298     -3.50084      7.72180        -0.000948     -0.001046      0.000653
      0.88356      5.52250      6.59710         0.000405     -0.000453     -0.001040
      0.82205      1.13623      3.01718         0.001961      0.001866     -0.007604
      0.88549     -1.86681      9.84092         0.002249      0.000248     -0.000510
      0.93065      1.47609      6.72647         0.001542      0.000527      0.007090
      1.56816     -4.91937      9.81359         0.001213     -0.000845      0.000526
      1.92251     -1.11923      7.55041         0.000296     -0.002253     -0.002323
      1.87176     -0.49522      4.84496        -0.005911      0.004128     -0.000262
     -2.11061      1.01198     12.23118         0.000077     -0.000533      0.000332
     -5.83103     -1.31894      7.22280        -0.000336      0.000252      0.000369
     -1.67008      5.98260      7.18228         0.000890     -0.001809      0.002158
      3.42351      1.20566      3.53611         0.000702     -0.001374      0.001750
      3.74874      0.87882      6.56005         0.000612     -0.001051     -0.000437
      4.57304      3.37984      6.99133        -0.000423     -0.000120     -0.000946
     -4.60039     -1.82340      8.15765        -0.000716      0.001052      0.000907
     -1.84703     -0.26587      8.21246        -0.000063      0.000382     -0.000092
     -1.84302     -0.32888     11.35606        -0.000001      0.000213     -0.001120
     -0.64154      5.02501      6.36307         0.000433     -0.000756      0.000047
     -0.57549      1.96059      6.48002         0.003796     -0.001522      0.001863
     -0.53199      1.97666      3.33336         0.003542     -0.000174     -0.002153
      0.73796     -1.94495      8.23253         0.000650     -0.001260     -0.000583
      0.77177     -1.94666     11.44610         0.000636     -0.000128     -0.001143
      0.93383     -4.99635      8.32516         0.000655     -0.001453      0.001392
      2.13217      0.28233      3.34988        -0.000520      0.001181     -0.001775
      4.98065      1.87723      6.45534         0.000428     -0.000698      0.000493
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30100927 eV

  ML energy  without entropy=     -320.30100927  ML energy(sigma->0) =     -320.30100927

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.94255042 E(eV): -.32030101E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1715  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59733   -14.38931   -11.79147    -0.15986    -0.29684     0.06622
  in kB     -27.07676   -28.65384   -23.48069    -0.31833    -0.59110     0.13186
  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.   -27.077     -28.654     -23.481      -0.318      -0.591       0.132
  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)
 -----------------------------------------------------------------------------------
      2.16108      0.27464      6.58307         0.000304     -0.000087      0.001271
     -4.33094      2.20647      9.07302        -0.003128     -0.000777      0.001131
      0.83925     -1.56699      4.81507        -0.007072      0.005691     -0.000382
     -0.12243     -1.11831      5.10797        -0.001437      0.001953      0.000169
      0.79544     -2.00066      3.80677        -0.002160      0.001663     -0.000198
      1.15633     -2.33255      5.53369        -0.002123      0.001017     -0.000350
     -5.06280     -1.74833      9.71357        -0.000767      0.001005      0.000381
     -4.19684     -3.36305      7.80590        -0.000588      0.000665      0.000453
     -3.33211     -0.84830      7.91058        -0.000140      0.000178      0.000420
     -1.67926      0.10783      9.79427        -0.000464      0.001530     -0.000314
     -1.71827      1.33487      2.44672        -0.000560      0.000365      0.001880
     -1.66228      1.07902      7.32478        -0.000108     -0.000862     -0.001751
     -0.95633      1.83839      4.89153         0.007847     -0.003566     -0.000089
     -0.79195      3.51880      6.93526        -0.000107     -0.000740     -0.001257
     -0.74066     -1.38228      7.78771         0.000137     -0.000146      0.001179
     -0.51147     -1.06549     11.92725         0.000137     -0.000090     -0.001440
     -4.56697      1.42981      9.88412        -0.000858     -0.002178      0.001314
      0.77293     -3.50089      7.72183        -0.000942     -0.001042      0.000648
      0.88358      5.52248      6.59706         0.000402     -0.000454     -0.001039
      0.82214      1.13632      3.01683         0.001951      0.001854     -0.007567
      0.88559     -1.86680      9.84090         0.002242      0.000246     -0.000510
      0.93072      1.47611      6.72679         0.001535      0.000527      0.007055
      1.56822     -4.91941      9.81361         0.001205     -0.000842      0.000524
      1.92253     -1.11933      7.55030         0.000289     -0.002241     -0.002315
      1.87149     -0.49503      4.84495        -0.005877      0.004109     -0.000259
     -2.11061      1.01195     12.23120         0.000074     -0.000534      0.000331
     -5.83105     -1.31892      7.22282        -0.000336      0.000249      0.000368
     -1.67004      5.98251      7.18238         0.000887     -0.001805      0.002146
      3.42355      1.20560      3.53619         0.000696     -0.001366      0.001741
      3.74876      0.87877      6.56002         0.000609     -0.001046     -0.000429
      4.57302      3.37983      6.99128        -0.000423     -0.000118     -0.000942
     -4.60041     -1.82338      8.15767        -0.000714      0.001046      0.000902
     -1.84703     -0.26586      8.21246        -0.000066      0.000378     -0.000094
     -1.84302     -0.32887     11.35604        -0.000004      0.000212     -0.001120
     -0.64153      5.02499      6.36308         0.000426     -0.000755      0.000047
     -0.57539      1.96055      6.48007         0.003781     -0.001517      0.001849
     -0.53190      1.97666      3.33330         0.003530     -0.000172     -0.002145
      0.73798     -1.94498      8.23251         0.000644     -0.001257     -0.000583
      0.77179     -1.94666     11.44608         0.000631     -0.000128     -0.001142
      0.93385     -4.99639      8.32519         0.000647     -0.001448      0.001386
      2.13216      0.28236      3.34983        -0.000520      0.001177     -0.001763
      4.98067      1.87721      6.45535         0.000426     -0.000694      0.000493
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30103615 eV

  ML energy  without entropy=     -320.30103615  ML energy(sigma->0) =     -320.30103615

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.94409436 E(eV): -.32030104E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1716  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59738   -14.38876   -11.79200    -0.16110    -0.29675     0.06595
  in kB     -27.07685   -28.65276   -23.48174    -0.32080    -0.59092     0.13133
  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.   -27.077     -28.653     -23.482      -0.321      -0.591       0.131
  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)
 -----------------------------------------------------------------------------------
      2.16109      0.27463      6.58311         0.000303     -0.000084      0.001265
     -4.33113      2.20641      9.07308        -0.003114     -0.000756      0.001133
      0.83879     -1.56663      4.81504        -0.007015      0.005648     -0.000377
     -0.12280     -1.11779      5.10799        -0.001426      0.001936      0.000174
      0.79489     -2.00024      3.80672        -0.002147      0.001654     -0.000195
      1.15576     -2.33229      5.53361        -0.002102      0.001008     -0.000350
     -5.06283     -1.74828      9.71359        -0.000768      0.000997      0.000381
     -4.19687     -3.36302      7.80592        -0.000582      0.000664      0.000451
     -3.33212     -0.84830      7.91060        -0.000144      0.000181      0.000420
     -1.67928      0.10790      9.79425        -0.000465      0.001527     -0.000315
     -1.71830      1.33488      2.44680        -0.000557      0.000366      0.001870
     -1.66228      1.07899      7.32470        -0.000104     -0.000863     -0.001750
     -0.95597      1.83822      4.89153         0.007816     -0.003547     -0.000088
     -0.79196      3.51877      6.93520        -0.000108     -0.000739     -0.001250
     -0.74065     -1.38229      7.78776         0.000130     -0.000151      0.001177
     -0.51146     -1.06550     11.92718         0.000134     -0.000088     -0.001438
     -4.56700      1.42969      9.88417        -0.000861     -0.002137      0.001323
      0.77289     -3.50094      7.72187        -0.000937     -0.001039      0.000644
      0.88360      5.52247      6.59701         0.000398     -0.000455     -0.001038
      0.82223      1.13641      3.01648         0.001940      0.001843     -0.007531
      0.88570     -1.86679      9.84088         0.002234      0.000244     -0.000509
      0.93079      1.47614      6.72712         0.001529      0.000527      0.007020
      1.56827     -4.91945      9.81364         0.001197     -0.000839      0.000521
      1.92255     -1.11944      7.55020         0.000282     -0.002229     -0.002308
      1.87121     -0.49484      4.84493        -0.005842      0.004090     -0.000257
     -2.11060      1.01193     12.23121         0.000070     -0.000535      0.000330
     -5.83106     -1.31891      7.22284        -0.000336      0.000247      0.000367
     -1.66999      5.98243      7.18248         0.000884     -0.001803      0.002133
      3.42358      1.20554      3.53627         0.000690     -0.001357      0.001733
      3.74879      0.87872      6.56000         0.000607     -0.001041     -0.000422
      4.57300      3.37983      6.99124        -0.000423     -0.000117     -0.000939
     -4.60043     -1.82335      8.15769        -0.000713      0.001040      0.000898
     -1.84703     -0.26585      8.21246        -0.000069      0.000374     -0.000095
     -1.84302     -0.32886     11.35601        -0.000008      0.000210     -0.001120
     -0.64151      5.02498      6.36308         0.000419     -0.000753      0.000048
     -0.57529      1.96051      6.48012         0.003766     -0.001512      0.001835
     -0.53181      1.97665      3.33325         0.003519     -0.000170     -0.002138
      0.73799     -1.94501      8.23250         0.000637     -0.001254     -0.000582
      0.77181     -1.94667     11.44605         0.000627     -0.000127     -0.001141
      0.93387     -4.99642      8.32523         0.000639     -0.001444      0.001379
      2.13215      0.28239      3.34978        -0.000520      0.001174     -0.001750
      4.98068      1.87719      6.45536         0.000423     -0.000690      0.000493
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30106289 eV

  ML energy  without entropy=     -320.30106289  ML energy(sigma->0) =     -320.30106289

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.94563799 E(eV): -.32030106E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1717  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59743   -14.38822   -11.79253    -0.16234    -0.29666     0.06569
  in kB     -27.07694   -28.65168   -23.48280    -0.32327    -0.59074     0.13081
  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.   -27.077     -28.652     -23.483      -0.323      -0.591       0.131
  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)
 -----------------------------------------------------------------------------------
      2.16110      0.27463      6.58314         0.000301     -0.000081      0.001259
     -4.33133      2.20634      9.07315        -0.003099     -0.000734      0.001135
      0.83833     -1.56626      4.81501        -0.006957      0.005605     -0.000372
     -0.12318     -1.11727      5.10800        -0.001416      0.001919      0.000179
      0.79435     -1.99983      3.80667        -0.002133      0.001645     -0.000193
      1.15519     -2.33202      5.53353        -0.002081      0.000998     -0.000349
     -5.06286     -1.74823      9.71360        -0.000769      0.000989      0.000380
     -4.19690     -3.36299      7.80595        -0.000576      0.000662      0.000449
     -3.33212     -0.84829      7.91062        -0.000148      0.000184      0.000420
     -1.67930      0.10797      9.79424        -0.000466      0.001523     -0.000316
     -1.71833      1.33490      2.44689        -0.000553      0.000368      0.001861
     -1.66229      1.07895      7.32463        -0.000101     -0.000864     -0.001749
     -0.95561      1.83805      4.89152         0.007784     -0.003528     -0.000085
     -0.79196      3.51874      6.93514        -0.000109     -0.000738     -0.001244
     -0.74064     -1.38229      7.78782         0.000124     -0.000156      0.001174
     -0.51145     -1.06550     11.92712         0.000132     -0.000087     -0.001437
     -4.56704      1.42957      9.88422        -0.000863     -0.002095      0.001332
      0.77284     -3.50098      7.72190        -0.000931     -0.001035      0.000640
      0.88362      5.52245      6.59697         0.000394     -0.000455     -0.001037
      0.82232      1.13650      3.01613         0.001929      0.001831     -0.007494
      0.88580     -1.86677      9.84085         0.002227      0.000241     -0.000509
      0.93086      1.47616      6.72745         0.001523      0.000527      0.006984
      1.56833     -4.91949      9.81366         0.001189     -0.000836      0.000519
      1.92256     -1.11954      7.55010         0.000274     -0.002217     -0.002300
      1.87093     -0.49465      4.84492        -0.005808      0.004071     -0.000254
     -2.11059      1.01191     12.23123         0.000066     -0.000536      0.000329
     -5.83108     -1.31890      7.22285        -0.000336      0.000244      0.000366
     -1.66995      5.98235      7.18258         0.000882     -0.001800      0.002119
      3.42362      1.20547      3.53635         0.000683     -0.001348      0.001724
      3.74882      0.87867      6.55997         0.000604     -0.001036     -0.000415
      4.57299      3.37982      6.99120        -0.000424     -0.000115     -0.000936
     -4.60045     -1.82332      8.15772        -0.000712      0.001035      0.000893
     -1.84703     -0.26584      8.21246        -0.000072      0.000370     -0.000097
     -1.84302     -0.32886     11.35598        -0.000012      0.000209     -0.001120
     -0.64150      5.02496      6.36308         0.000412     -0.000751      0.000049
     -0.57519      1.96047      6.48017         0.003750     -0.001506      0.001820
     -0.53172      1.97665      3.33319         0.003507     -0.000168     -0.002132
      0.73801     -1.94505      8.23249         0.000630     -0.001252     -0.000582
      0.77182     -1.94667     11.44602         0.000622     -0.000127     -0.001140
      0.93388     -4.99646      8.32527         0.000631     -0.001439      0.001373
      2.13214      0.28242      3.34974        -0.000520      0.001171     -0.001737
      4.98069      1.87717      6.45537         0.000420     -0.000687      0.000493
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30108950 eV

  ML energy  without entropy=     -320.30108950  ML energy(sigma->0) =     -320.30108950

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.94718133 E(eV): -.32030109E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1718  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59747   -14.38768   -11.79307    -0.16358    -0.29657     0.06543
  in kB     -27.07703   -28.65061   -23.48387    -0.32573    -0.59056     0.13028
  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.   -27.077     -28.650     -23.484      -0.326      -0.591       0.130
  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)
 -----------------------------------------------------------------------------------
      2.16110      0.27463      6.58318         0.000300     -0.000078      0.001253
     -4.33152      2.20628      9.07321        -0.003085     -0.000714      0.001136
      0.83787     -1.56589      4.81499        -0.006900      0.005563     -0.000365
     -0.12356     -1.11676      5.10802        -0.001405      0.001901      0.000184
      0.79380     -1.99941      3.80662        -0.002119      0.001635     -0.000193
      1.15463     -2.33175      5.53345        -0.002060      0.000988     -0.000348
     -5.06290     -1.74818      9.71362        -0.000770      0.000981      0.000378
     -4.19693     -3.36296      7.80597        -0.000569      0.000660      0.000448
     -3.33213     -0.84828      7.91064        -0.000151      0.000188      0.000420
     -1.67932      0.10804      9.79423        -0.000468      0.001520     -0.000316
     -1.71835      1.33491      2.44698        -0.000549      0.000370      0.001852
     -1.66229      1.07891      7.32455        -0.000097     -0.000866     -0.001747
     -0.95525      1.83788      4.89152         0.007752     -0.003509     -0.000083
     -0.79196      3.51871      6.93508        -0.000111     -0.000736     -0.001238
     -0.74063     -1.38229      7.78787         0.000118     -0.000162      0.001172
     -0.51144     -1.06551     11.92706         0.000130     -0.000086     -0.001435
     -4.56707      1.42945      9.88427        -0.000866     -0.002054      0.001340
      0.77280     -3.50103      7.72193        -0.000925     -0.001031      0.000635
      0.88364      5.52243      6.59692         0.000391     -0.000456     -0.001036
      0.82242      1.13659      3.01578         0.001919      0.001820     -0.007457
      0.88590     -1.86676      9.84083         0.002219      0.000239     -0.000509
      0.93093      1.47618      6.72778         0.001518      0.000526      0.006949
      1.56839     -4.91953      9.81369         0.001182     -0.000834      0.000516
      1.92258     -1.11965      7.54999         0.000267     -0.002206     -0.002292
      1.87066     -0.49446      4.84491        -0.005774      0.004052     -0.000252
     -2.11059      1.01188     12.23124         0.000062     -0.000536      0.000329
     -5.83109     -1.31889      7.22287        -0.000336      0.000242      0.000364
     -1.66991      5.98226      7.18267         0.000880     -0.001798      0.002106
      3.42365      1.20541      3.53643         0.000677     -0.001340      0.001716
      3.74885      0.87862      6.55995         0.000602     -0.001031     -0.000408
      4.57297      3.37982      6.99116        -0.000424     -0.000113     -0.000933
     -4.60046     -1.82329      8.15774        -0.000712      0.001030      0.000889
     -1.84703     -0.26583      8.21246        -0.000075      0.000367     -0.000099
     -1.84302     -0.32885     11.35595        -0.000017      0.000208     -0.001120
     -0.64149      5.02494      6.36308         0.000404     -0.000749      0.000050
     -0.57509      1.96043      6.48022         0.003734     -0.001501      0.001805
     -0.53163      1.97664      3.33314         0.003496     -0.000165     -0.002125
      0.73803     -1.94508      8.23247         0.000623     -0.001249     -0.000582
      0.77184     -1.94667     11.44599         0.000618     -0.000127     -0.001138
      0.93390     -4.99650      8.32530         0.000624     -0.001434      0.001366
      2.13212      0.28246      3.34969        -0.000520      0.001167     -0.001725
      4.98070      1.87715      6.45539         0.000417     -0.000683      0.000493
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30111596 eV

  ML energy  without entropy=     -320.30111596  ML energy(sigma->0) =     -320.30111596

      MLFF:  cpu time      0.0134: real time      0.0136
     LOOP+:  cpu time      0.0134: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.94872437 E(eV): -.32030112E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1719  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59751   -14.38715   -11.79361    -0.16481    -0.29648     0.06517
  in kB     -27.07712   -28.64954   -23.48494    -0.32820    -0.59038     0.12977
  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.   -27.077     -28.649     -23.485      -0.328      -0.590       0.130
  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)
 -----------------------------------------------------------------------------------
      2.16111      0.27463      6.58321         0.000298     -0.000075      0.001247
     -4.33171      2.20622      9.07327        -0.003070     -0.000693      0.001138
      0.83741     -1.56553      4.81496        -0.006843      0.005521     -0.000357
     -0.12393     -1.11624      5.10804        -0.001394      0.001884      0.000188
      0.79325     -1.99899      3.80657        -0.002105      0.001625     -0.000193
      1.15406     -2.33148      5.53337        -0.002039      0.000979     -0.000347
     -5.06293     -1.74813      9.71364        -0.000771      0.000973      0.000375
     -4.19696     -3.36293      7.80599        -0.000563      0.000658      0.000446
     -3.33213     -0.84828      7.91065        -0.000155      0.000191      0.000420
     -1.67934      0.10811      9.79421        -0.000469      0.001516     -0.000317
     -1.71838      1.33493      2.44707        -0.000544      0.000372      0.001843
     -1.66230      1.07887      7.32447        -0.000094     -0.000868     -0.001745
     -0.95489      1.83771      4.89152         0.007719     -0.003490     -0.000081
     -0.79197      3.51867      6.93503        -0.000112     -0.000735     -0.001231
     -0.74062     -1.38230      7.78792         0.000112     -0.000167      0.001170
     -0.51144     -1.06551     11.92699         0.000128     -0.000084     -0.001434
     -4.56711      1.42933      9.88433        -0.000868     -0.002012      0.001348
      0.77275     -3.50108      7.72196        -0.000919     -0.001028      0.000631
      0.88365      5.52241      6.59687         0.000389     -0.000456     -0.001035
      0.82251      1.13667      3.01542         0.001909      0.001808     -0.007420
      0.88600     -1.86675      9.84081         0.002211      0.000237     -0.000509
      0.93100      1.47621      6.72811         0.001513      0.000526      0.006913
      1.56845     -4.91957      9.81371         0.001174     -0.000831      0.000513
      1.92259     -1.11975      7.54988         0.000259     -0.002194     -0.002283
      1.87038     -0.49427      4.84490        -0.005740      0.004032     -0.000250
     -2.11058      1.01186     12.23126         0.000058     -0.000537      0.000328
     -5.83110     -1.31888      7.22289        -0.000336      0.000240      0.000363
     -1.66987      5.98218      7.18277         0.000877     -0.001794      0.002095
      3.42369      1.20534      3.53651         0.000670     -0.001331      0.001708
      3.74888      0.87858      6.55993         0.000600     -0.001026     -0.000402
      4.57295      3.37981      6.99111        -0.000424     -0.000112     -0.000930
     -4.60048     -1.82326      8.15776        -0.000711      0.001025      0.000886
     -1.84703     -0.26582      8.21246        -0.000078      0.000364     -0.000102
     -1.84301     -0.32885     11.35592        -0.000021      0.000206     -0.001120
     -0.64148      5.02492      6.36308         0.000397     -0.000748      0.000051
     -0.57499      1.96039      6.48027         0.003718     -0.001495      0.001790
     -0.53153      1.97664      3.33308         0.003483     -0.000163     -0.002119
      0.73805     -1.94511      8.23246         0.000616     -0.001246     -0.000581
      0.77186     -1.94668     11.44596         0.000614     -0.000127     -0.001137
      0.93392     -4.99654      8.32534         0.000617     -0.001429      0.001360
      2.13211      0.28249      3.34964        -0.000519      0.001163     -0.001714
      4.98071      1.87713      6.45540         0.000413     -0.000679      0.000492
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30114228 eV

  ML energy  without entropy=     -320.30114228  ML energy(sigma->0) =     -320.30114228

      MLFF:  cpu time      0.0151: real time      0.0154
     LOOP+:  cpu time      0.0151: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.95026712 E(eV): -.32030114E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1720  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59756   -14.38661   -11.79415    -0.16605    -0.29639     0.06491
  in kB     -27.07720   -28.64847   -23.48603    -0.33065    -0.59021     0.12925
  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.   -27.077     -28.648     -23.486      -0.331      -0.590       0.129
  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)
 -----------------------------------------------------------------------------------
      2.16112      0.27462      6.58325         0.000296     -0.000071      0.001241
     -4.33191      2.20616      9.07334        -0.003056     -0.000673      0.001140
      0.83696     -1.56516      4.81493        -0.006788      0.005479     -0.000348
     -0.12430     -1.11573      5.10807        -0.001382      0.001867      0.000192
      0.79271     -1.99858      3.80652        -0.002092      0.001616     -0.000194
      1.15350     -2.33121      5.53329        -0.002018      0.000970     -0.000347
     -5.06297     -1.74809      9.71366        -0.000771      0.000965      0.000372
     -4.19699     -3.36290      7.80601        -0.000556      0.000655      0.000444
     -3.33213     -0.84827      7.91067        -0.000159      0.000194      0.000420
     -1.67936      0.10818      9.79420        -0.000470      0.001513     -0.000317
     -1.71841      1.33495      2.44715        -0.000539      0.000374      0.001835
     -1.66231      1.07884      7.32439        -0.000090     -0.000871     -0.001742
     -0.95453      1.83755      4.89151         0.007686     -0.003471     -0.000080
     -0.79197      3.51864      6.93497        -0.000113     -0.000733     -0.001225
     -0.74061     -1.38230      7.78798         0.000106     -0.000173      0.001167
     -0.51143     -1.06552     11.92693         0.000126     -0.000083     -0.001432
     -4.56714      1.42921      9.88438        -0.000870     -0.001971      0.001356
      0.77271     -3.50113      7.72199        -0.000913     -0.001024      0.000627
      0.88367      5.52239      6.59683         0.000387     -0.000456     -0.001034
      0.82260      1.13676      3.01507         0.001899      0.001797     -0.007383
      0.88611     -1.86674      9.84079         0.002203      0.000235     -0.000508
      0.93107      1.47623      6.72844         0.001509      0.000525      0.006877
      1.56851     -4.91960      9.81373         0.001165     -0.000828      0.000510
      1.92261     -1.11986      7.54978         0.000252     -0.002182     -0.002275
      1.87010     -0.49408      4.84488        -0.005706      0.004013     -0.000248
     -2.11058      1.01184     12.23127         0.000054     -0.000537      0.000328
     -5.83112     -1.31886      7.22290        -0.000336      0.000237      0.000361
     -1.66983      5.98210      7.18287         0.000874     -0.001787      0.002085
      3.42372      1.20528      3.53659         0.000663     -0.001322      0.001699
      3.74891      0.87853      6.55991         0.000598     -0.001021     -0.000395
      4.57293      3.37980      6.99107        -0.000424     -0.000112     -0.000927
     -4.60050     -1.82324      8.15779        -0.000711      0.001021      0.000882
     -1.84704     -0.26581      8.21246        -0.000081      0.000361     -0.000104
     -1.84301     -0.32884     11.35590        -0.000026      0.000205     -0.001120
     -0.64146      5.02490      6.36308         0.000390     -0.000748      0.000051
     -0.57489      1.96035      6.48032         0.003703     -0.001488      0.001775
     -0.53144      1.97663      3.33302         0.003470     -0.000160     -0.002111
      0.73807     -1.94514      8.23244         0.000609     -0.001243     -0.000581
      0.77188     -1.94668     11.44593         0.000609     -0.000126     -0.001135
      0.93394     -4.99658      8.32538         0.000611     -0.001424      0.001354
      2.13210      0.28252      3.34959        -0.000518      0.001157     -0.001704
      4.98072      1.87711      6.45541         0.000410     -0.000675      0.000492
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30116847 eV

  ML energy  without entropy=     -320.30116847  ML energy(sigma->0) =     -320.30116847

      MLFF:  cpu time      0.0122: real time      0.0124
     LOOP+:  cpu time      0.0122: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.95180957 E(eV): -.32030117E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1721  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59760   -14.38608   -11.79470    -0.16728    -0.29630     0.06465
  in kB     -27.07728   -28.64741   -23.48712    -0.33311    -0.59003     0.12875
  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.   -27.077     -28.647     -23.487      -0.333      -0.590       0.129
  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)
 -----------------------------------------------------------------------------------
      2.16113      0.27462      6.58328         0.000294     -0.000068      0.001235
     -4.33210      2.20609      9.07340        -0.003041     -0.000653      0.001141
      0.83650     -1.56479      4.81490        -0.006734      0.005437     -0.000340
     -0.12468     -1.11521      5.10809        -0.001370      0.001849      0.000195
      0.79216     -1.99816      3.80647        -0.002078      0.001607     -0.000193
      1.15293     -2.33095      5.53321        -0.001997      0.000962     -0.000346
     -5.06300     -1.74804      9.71367        -0.000772      0.000957      0.000369
     -4.19702     -3.36287      7.80603        -0.000549      0.000651      0.000443
     -3.33214     -0.84826      7.91069        -0.000163      0.000198      0.000420
     -1.67938      0.10825      9.79419        -0.000471      0.001509     -0.000318
     -1.71843      1.33496      2.44724        -0.000534      0.000375      0.001826
     -1.66231      1.07880      7.32431        -0.000087     -0.000873     -0.001740
     -0.95416      1.83738      4.89151         0.007652     -0.003451     -0.000080
     -0.79198      3.51860      6.93491        -0.000115     -0.000732     -0.001219
     -0.74060     -1.38231      7.78803         0.000100     -0.000179      0.001165
     -0.51142     -1.06552     11.92686         0.000124     -0.000083     -0.001430
     -4.56718      1.42909      9.88444        -0.000872     -0.001930      0.001364
      0.77267     -3.50118      7.72202        -0.000907     -0.001021      0.000622
      0.88369      5.52237      6.59678         0.000385     -0.000456     -0.001033
      0.82269      1.13685      3.01471         0.001889      0.001785     -0.007346
      0.88621     -1.86673      9.84076         0.002195      0.000232     -0.000507
      0.93115      1.47626      6.72877         0.001504      0.000524      0.006841
      1.56856     -4.91964      9.81376         0.001157     -0.000826      0.000507
      1.92263     -1.11996      7.54967         0.000244     -0.002170     -0.002267
      1.86983     -0.49389      4.84487        -0.005672      0.003993     -0.000246
     -2.11057      1.01181     12.23129         0.000050     -0.000538      0.000328
     -5.83113     -1.31885      7.22292        -0.000336      0.000235      0.000360
     -1.66979      5.98201      7.18297         0.000870     -0.001779      0.002077
      3.42375      1.20521      3.53668         0.000656     -0.001314      0.001691
      3.74893      0.87848      6.55988         0.000596     -0.001016     -0.000388
      4.57291      3.37980      6.99103        -0.000425     -0.000111     -0.000924
     -4.60052     -1.82321      8.15781        -0.000711      0.001017      0.000880
     -1.84704     -0.26580      8.21245        -0.000083      0.000358     -0.000106
     -1.84301     -0.32884     11.35587        -0.000032      0.000203     -0.001120
     -0.64145      5.02488      6.36308         0.000385     -0.000748      0.000051
     -0.57479      1.96031      6.48037         0.003688     -0.001482      0.001762
     -0.53135      1.97663      3.33297         0.003457     -0.000157     -0.002103
      0.73809     -1.94517      8.23243         0.000601     -0.001240     -0.000581
      0.77189     -1.94668     11.44590         0.000605     -0.000126     -0.001133
      0.93396     -4.99661      8.32541         0.000605     -0.001418      0.001347
      2.13208      0.28255      3.34955        -0.000517      0.001149     -0.001695
      4.98074      1.87709      6.45542         0.000407     -0.000670      0.000491
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30119451 eV

  ML energy  without entropy=     -320.30119451  ML energy(sigma->0) =     -320.30119451

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.95335172 E(eV): -.32030119E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1722  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59763   -14.38554   -11.79526    -0.16851    -0.29622     0.06440
  in kB     -27.07736   -28.64634   -23.48823    -0.33556    -0.58986     0.12824
  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.   -27.077     -28.646     -23.488      -0.336      -0.590       0.128
  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)
 -----------------------------------------------------------------------------------
      2.16114      0.27462      6.58332         0.000292     -0.000064      0.001229
     -4.33230      2.20603      9.07346        -0.003026     -0.000634      0.001142
      0.83604     -1.56443      4.81488        -0.006680      0.005394     -0.000333
     -0.12505     -1.11470      5.10811        -0.001357      0.001832      0.000199
      0.79161     -1.99774      3.80642        -0.002064      0.001598     -0.000191
      1.15237     -2.33068      5.53313        -0.001977      0.000954     -0.000346
     -5.06303     -1.74799      9.71369        -0.000772      0.000949      0.000365
     -4.19705     -3.36284      7.80605        -0.000543      0.000648      0.000441
     -3.33214     -0.84826      7.91071        -0.000167      0.000201      0.000420
     -1.67940      0.10832      9.79417        -0.000471      0.001505     -0.000318
     -1.71846      1.33498      2.44733        -0.000529      0.000377      0.001818
     -1.66232      1.07876      7.32424        -0.000084     -0.000876     -0.001737
     -0.95380      1.83721      4.89151         0.007618     -0.003431     -0.000082
     -0.79198      3.51857      6.93485        -0.000116     -0.000730     -0.001212
     -0.74059     -1.38231      7.78808         0.000094     -0.000185      0.001162
     -0.51142     -1.06553     11.92680         0.000123     -0.000082     -0.001428
     -4.56721      1.42898      9.88449        -0.000873     -0.001890      0.001373
      0.77262     -3.50122      7.72205        -0.000901     -0.001018      0.000618
      0.88371      5.52235      6.59673         0.000383     -0.000456     -0.001032
      0.82278      1.13694      3.01436         0.001879      0.001773     -0.007308
      0.88631     -1.86672      9.84074         0.002186      0.000230     -0.000506
      0.93122      1.47628      6.72910         0.001499      0.000523      0.006805
      1.56862     -4.91968      9.81378         0.001149     -0.000823      0.000505
      1.92264     -1.12007      7.54957         0.000237     -0.002157     -0.002258
      1.86955     -0.49370      4.84486        -0.005637      0.003974     -0.000245
     -2.11057      1.01179     12.23130         0.000046     -0.000538      0.000327
     -5.83115     -1.31884      7.22294        -0.000336      0.000233      0.000358
     -1.66974      5.98193      7.18307         0.000865     -0.001768      0.002070
      3.42379      1.20515      3.53676         0.000649     -0.001305      0.001682
      3.74896      0.87843      6.55986         0.000594     -0.001012     -0.000381
      4.57289      3.37979      6.99098        -0.000425     -0.000111     -0.000920
     -4.60054     -1.82318      8.15784        -0.000710      0.001013      0.000877
     -1.84704     -0.26579      8.21245        -0.000086      0.000355     -0.000109
     -1.84301     -0.32883     11.35584        -0.000037      0.000201     -0.001120
     -0.64144      5.02486      6.36308         0.000380     -0.000750      0.000049
     -0.57469      1.96027      6.48042         0.003673     -0.001476      0.001749
     -0.53125      1.97662      3.33291         0.003443     -0.000154     -0.002094
      0.73810     -1.94521      8.23241         0.000594     -0.001237     -0.000581
      0.77191     -1.94669     11.44587         0.000600     -0.000126     -0.001131
      0.93398     -4.99665      8.32545         0.000600     -0.001412      0.001341
      2.13207      0.28258      3.34950        -0.000516      0.001140     -0.001688
      4.98075      1.87708      6.45544         0.000403     -0.000665      0.000490
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30122042 eV

  ML energy  without entropy=     -320.30122042  ML energy(sigma->0) =     -320.30122042

      MLFF:  cpu time      0.0113: real time      0.0117
     LOOP+:  cpu time      0.0113: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.95489358 E(eV): -.32030122E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1723  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59767   -14.38501   -11.79582    -0.16974    -0.29613     0.06415
  in kB     -27.07743   -28.64528   -23.48935    -0.33801    -0.58970     0.12773
  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.   -27.077     -28.645     -23.489      -0.338      -0.590       0.128
  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)
 -----------------------------------------------------------------------------------
      2.16115      0.27461      6.58335         0.000290     -0.000061      0.001224
     -4.33249      2.20598      9.07353        -0.003011     -0.000614      0.001143
      0.83559     -1.56406      4.81485        -0.006626      0.005350     -0.000327
     -0.12542     -1.11419      5.10814        -0.001345      0.001815      0.000202
      0.79106     -1.99732      3.80637        -0.002050      0.001590     -0.000188
      1.15182     -2.33041      5.53305        -0.001956      0.000947     -0.000346
     -5.06307     -1.74794      9.71371        -0.000773      0.000942      0.000363
     -4.19708     -3.36281      7.80608        -0.000536      0.000644      0.000440
     -3.33215     -0.84825      7.91073        -0.000171      0.000204      0.000420
     -1.67942      0.10839      9.79416        -0.000472      0.001502     -0.000318
     -1.71849      1.33499      2.44742        -0.000524      0.000378      0.001809
     -1.66233      1.07872      7.32416        -0.000081     -0.000878     -0.001734
     -0.95343      1.83704      4.89150         0.007584     -0.003411     -0.000085
     -0.79199      3.51854      6.93479        -0.000117     -0.000728     -0.001206
     -0.74058     -1.38232      7.78814         0.000089     -0.000191      0.001160
     -0.51141     -1.06553     11.92673         0.000121     -0.000081     -0.001426
     -4.56725      1.42886      9.88455        -0.000875     -0.001850      0.001381
      0.77258     -3.50127      7.72208        -0.000895     -0.001014      0.000614
      0.88373      5.52233      6.59669         0.000381     -0.000456     -0.001032
      0.82288      1.13703      3.01400         0.001870      0.001761     -0.007271
      0.88642     -1.86671      9.84072         0.002178      0.000228     -0.000505
      0.93129      1.47630      6.72943         0.001494      0.000522      0.006769
      1.56868     -4.91972      9.81381         0.001140     -0.000820      0.000503
      1.92266     -1.12017      7.54946         0.000230     -0.002145     -0.002250
      1.86927     -0.49350      4.84485        -0.005603      0.003954     -0.000243
     -2.11056      1.01177     12.23132         0.000042     -0.000538      0.000327
     -5.83116     -1.31883      7.22296        -0.000337      0.000230      0.000356
     -1.66970      5.98184      7.18317         0.000859     -0.001757      0.002065
      3.42382      1.20508      3.53684         0.000642     -0.001297      0.001674
      3.74899      0.87838      6.55984         0.000592     -0.001007     -0.000375
      4.57287      3.37979      6.99094        -0.000425     -0.000110     -0.000917
     -4.60056     -1.82315      8.15786        -0.000710      0.001008      0.000874
     -1.84704     -0.26578      8.21245        -0.000089      0.000352     -0.000111
     -1.84301     -0.32882     11.35581        -0.000042      0.000199     -0.001120
     -0.64143      5.02484      6.36309         0.000375     -0.000751      0.000048
     -0.57459      1.96023      6.48047         0.003658     -0.001469      0.001736
     -0.53116      1.97662      3.33285         0.003429     -0.000151     -0.002084
      0.73812     -1.94524      8.23240         0.000587     -0.001235     -0.000580
      0.77193     -1.94669     11.44584         0.000596     -0.000125     -0.001129
      0.93400     -4.99669      8.32549         0.000595     -0.001407      0.001334
      2.13206      0.28262      3.34945        -0.000514      0.001129     -0.001681
      4.98076      1.87706      6.45545         0.000400     -0.000660      0.000489
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30124618 eV

  ML energy  without entropy=     -320.30124618  ML energy(sigma->0) =     -320.30124618

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.95643514 E(eV): -.32030125E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1724  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59771   -14.38447   -11.79638    -0.17097    -0.29605     0.06389
  in kB     -27.07751   -28.64421   -23.49047    -0.34046    -0.58953     0.12723
  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.   -27.077     -28.644     -23.490      -0.341      -0.590       0.127
  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)
 -----------------------------------------------------------------------------------
      2.16116      0.27461      6.58339         0.000288     -0.000058      0.001218
     -4.33269      2.20592      9.07360        -0.002997     -0.000595      0.001143
      0.83513     -1.56370      4.81482        -0.006572      0.005307     -0.000323
     -0.12580     -1.11368      5.10817        -0.001334      0.001798      0.000206
      0.79051     -1.99690      3.80632        -0.002036      0.001581     -0.000185
      1.15126     -2.33015      5.53297        -0.001936      0.000938     -0.000345
     -5.06310     -1.74789      9.71373        -0.000773      0.000934      0.000360
     -4.19710     -3.36278      7.80610        -0.000529      0.000641      0.000438
     -3.33215     -0.84824      7.91075        -0.000175      0.000208      0.000420
     -1.67944      0.10846      9.79415        -0.000473      0.001498     -0.000318
     -1.71851      1.33501      2.44751        -0.000520      0.000380      0.001800
     -1.66233      1.07868      7.32408        -0.000077     -0.000879     -0.001731
     -0.95307      1.83687      4.89150         0.007549     -0.003390     -0.000089
     -0.79199      3.51850      6.93473        -0.000118     -0.000727     -0.001200
     -0.74058     -1.38232      7.78819         0.000083     -0.000197      0.001157
     -0.51140     -1.06554     11.92667         0.000120     -0.000080     -0.001423
     -4.56728      1.42875      9.88461        -0.000876     -0.001810      0.001389
      0.77253     -3.50132      7.72211        -0.000889     -0.001011      0.000609
      0.88375      5.52231      6.59664         0.000378     -0.000456     -0.001031
      0.82297      1.13712      3.01365         0.001860      0.001749     -0.007233
      0.88652     -1.86669      9.84069         0.002170      0.000225     -0.000504
      0.93136      1.47633      6.72976         0.001489      0.000522      0.006732
      1.56874     -4.91976      9.81383         0.001132     -0.000817      0.000501
      1.92267     -1.12028      7.54935         0.000222     -0.002132     -0.002242
      1.86899     -0.49331      4.84483        -0.005569      0.003935     -0.000241
     -2.11056      1.01174     12.23133         0.000038     -0.000539      0.000326
     -5.83118     -1.31882      7.22297        -0.000337      0.000228      0.000354
     -1.66966      5.98176      7.18327         0.000854     -0.001745      0.002060
      3.42386      1.20502      3.53692         0.000635     -0.001288      0.001665
      3.74902      0.87833      6.55982         0.000590     -0.001003     -0.000368
      4.57285      3.37978      6.99090        -0.000425     -0.000110     -0.000914
     -4.60057     -1.82313      8.15788        -0.000710      0.001004      0.000871
     -1.84704     -0.26577      8.21245        -0.000091      0.000349     -0.000113
     -1.84301     -0.32882     11.35578        -0.000046      0.000198     -0.001119
     -0.64142      5.02482      6.36309         0.000371     -0.000752      0.000045
     -0.57449      1.96019      6.48052         0.003644     -0.001463      0.001725
     -0.53107      1.97661      3.33280         0.003415     -0.000148     -0.002073
      0.73814     -1.94527      8.23238         0.000580     -0.001232     -0.000580
      0.77194     -1.94669     11.44582         0.000591     -0.000125     -0.001127
      0.93401     -4.99673      8.32552         0.000589     -0.001401      0.001328
      2.13204      0.28265      3.34941        -0.000513      0.001119     -0.001674
      4.98077      1.87704      6.45546         0.000398     -0.000656      0.000487
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30127180 eV

  ML energy  without entropy=     -320.30127180  ML energy(sigma->0) =     -320.30127180

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.95797642 E(eV): -.32030127E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1725  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59775   -14.38394   -11.79695    -0.17220    -0.29597     0.06364
  in kB     -27.07758   -28.64315   -23.49160    -0.34290    -0.58937     0.12673
  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.   -27.077     -28.643     -23.491      -0.343      -0.589       0.127
  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)
 -----------------------------------------------------------------------------------
      2.16116      0.27461      6.58342         0.000287     -0.000054      0.001212
     -4.33289      2.20586      9.07366        -0.002982     -0.000576      0.001143
      0.83468     -1.56333      4.81480        -0.006517      0.005266     -0.000317
     -0.12617     -1.11317      5.10820        -0.001323      0.001781      0.000210
      0.78997     -1.99648      3.80627        -0.002022      0.001572     -0.000183
      1.15070     -2.32989      5.53288        -0.001916      0.000930     -0.000344
     -5.06314     -1.74784      9.71375        -0.000774      0.000926      0.000359
     -4.19713     -3.36275      7.80612        -0.000523      0.000639      0.000437
     -3.33216     -0.84824      7.91077        -0.000178      0.000211      0.000420
     -1.67946      0.10853      9.79413        -0.000473      0.001495     -0.000319
     -1.71854      1.33502      2.44759        -0.000516      0.000381      0.001791
     -1.66234      1.07864      7.32400        -0.000073     -0.000880     -0.001729
     -0.95270      1.83670      4.89150         0.007513     -0.003369     -0.000093
     -0.79200      3.51847      6.93467        -0.000119     -0.000725     -0.001194
     -0.74057     -1.38233      7.78825         0.000077     -0.000203      0.001155
     -0.51140     -1.06554     11.92660         0.000118     -0.000080     -0.001421
     -4.56732      1.42864      9.88466        -0.000877     -0.001770      0.001397
      0.77249     -3.50137      7.72214        -0.000882     -0.001007      0.000605
      0.88377      5.52228      6.59659         0.000375     -0.000457     -0.001030
      0.82306      1.13720      3.01329         0.001850      0.001737     -0.007196
      0.88662     -1.86668      9.84067         0.002161      0.000223     -0.000503
      0.93143      1.47635      6.73009         0.001482      0.000522      0.006695
      1.56879     -4.91980      9.81386         0.001123     -0.000815      0.000499
      1.92269     -1.12038      7.54924         0.000215     -0.002120     -0.002233
      1.86871     -0.49312      4.84482        -0.005534      0.003915     -0.000239
     -2.11055      1.01172     12.23135         0.000035     -0.000540      0.000325
     -5.83119     -1.31880      7.22299        -0.000337      0.000225      0.000352
     -1.66962      5.98167      7.18337         0.000849     -0.001733      0.002054
      3.42389      1.20496      3.53700         0.000628     -0.001279      0.001657
      3.74905      0.87828      6.55979         0.000588     -0.000998     -0.000361
      4.57284      3.37977      6.99085        -0.000425     -0.000110     -0.000911
     -4.60059     -1.82310      8.15791        -0.000710      0.000999      0.000868
     -1.84704     -0.26576      8.21245        -0.000094      0.000345     -0.000115
     -1.84301     -0.32881     11.35575        -0.000051      0.000196     -0.001119
     -0.64140      5.02480      6.36309         0.000367     -0.000753      0.000043
     -0.57439      1.96015      6.48057         0.003629     -0.001458      0.001713
     -0.53097      1.97661      3.33274         0.003401     -0.000146     -0.002062
      0.73816     -1.94531      8.23237         0.000572     -0.001229     -0.000579
      0.77196     -1.94670     11.44579         0.000587     -0.000125     -0.001124
      0.93403     -4.99677      8.32556         0.000584     -0.001395      0.001321
      2.13203      0.28268      3.34936        -0.000511      0.001108     -0.001667
      4.98078      1.87702      6.45548         0.000396     -0.000651      0.000486
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30129728 eV

  ML energy  without entropy=     -320.30129728  ML energy(sigma->0) =     -320.30129728

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.95951740 E(eV): -.32030130E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1726  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59778   -14.38340   -11.79751    -0.17342    -0.29588     0.06339
  in kB     -27.07765   -28.64208   -23.49273    -0.34534    -0.58920     0.12624
  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.   -27.077     -28.642     -23.493      -0.345      -0.589       0.126
  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)
 -----------------------------------------------------------------------------------
      2.16117      0.27460      6.58346         0.000285     -0.000051      0.001206
     -4.33308      2.20580      9.07373        -0.002967     -0.000558      0.001144
      0.83423     -1.56297      4.81477        -0.006462      0.005225     -0.000311
     -0.12654     -1.11267      5.10823        -0.001312      0.001765      0.000214
      0.78942     -1.99606      3.80622        -0.002009      0.001562     -0.000182
      1.15015     -2.32962      5.53280        -0.001896      0.000922     -0.000343
     -5.06318     -1.74779      9.71376        -0.000774      0.000918      0.000358
     -4.19716     -3.36272      7.80614        -0.000516      0.000637      0.000435
     -3.33217     -0.84823      7.91079        -0.000182      0.000214      0.000419
     -1.67948      0.10860      9.79412        -0.000474      0.001491     -0.000319
     -1.71857      1.33504      2.44768        -0.000512      0.000382      0.001781
     -1.66234      1.07860      7.32392        -0.000069     -0.000881     -0.001726
     -0.95233      1.83653      4.89150         0.007477     -0.003348     -0.000096
     -0.79200      3.51843      6.93461        -0.000121     -0.000723     -0.001187
     -0.74056     -1.38233      7.78830         0.000071     -0.000208      0.001152
     -0.51139     -1.06555     11.92654         0.000117     -0.000079     -0.001419
     -4.56736      1.42853      9.88472        -0.000878     -0.001730      0.001405
      0.77244     -3.50142      7.72217        -0.000876     -0.001003      0.000600
      0.88379      5.52226      6.59654         0.000371     -0.000458     -0.001030
      0.82315      1.13729      3.01293         0.001840      0.001725     -0.007158
      0.88673     -1.86667      9.84065         0.002153      0.000220     -0.000502
      0.93151      1.47638      6.73043         0.001476      0.000522      0.006658
      1.56885     -4.91984      9.81388         0.001115     -0.000812      0.000497
      1.92270     -1.12049      7.54914         0.000208     -0.002107     -0.002225
      1.86843     -0.49293      4.84481        -0.005500      0.003896     -0.000238
     -2.11055      1.01169     12.23136         0.000032     -0.000540      0.000324
     -5.83121     -1.31879      7.22301        -0.000338      0.000222      0.000350
     -1.66958      5.98159      7.18347         0.000845     -0.001723      0.002047
      3.42392      1.20489      3.53709         0.000621     -0.001270      0.001648
      3.74908      0.87823      6.55977         0.000586     -0.000994     -0.000355
      4.57282      3.37977      6.99081        -0.000425     -0.000109     -0.000907
     -4.60061     -1.82307      8.15793        -0.000709      0.000994      0.000864
     -1.84704     -0.26575      8.21244        -0.000096      0.000341     -0.000116
     -1.84301     -0.32881     11.35572        -0.000055      0.000195     -0.001118
     -0.64139      5.02478      6.36309         0.000363     -0.000754      0.000040
     -0.57429      1.96011      6.48062         0.003615     -0.001452      0.001701
     -0.53088      1.97660      3.33268         0.003388     -0.000143     -0.002051
      0.73817     -1.94534      8.23235         0.000565     -0.001226     -0.000578
      0.77198     -1.94670     11.44576         0.000582     -0.000125     -0.001122
      0.93405     -4.99681      8.32560         0.000578     -0.001389      0.001315
      2.13202      0.28271      3.34931        -0.000510      0.001098     -0.001660
      4.98079      1.87700      6.45549         0.000393     -0.000647      0.000485
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30132262 eV

  ML energy  without entropy=     -320.30132262  ML energy(sigma->0) =     -320.30132262

      MLFF:  cpu time      0.0099: real time      0.0165
     LOOP+:  cpu time      0.0099: real time      0.0165

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.96105809 E(eV): -.32030132E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1727  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59782   -14.38286   -11.79808    -0.17464    -0.29580     0.06314
  in kB     -27.07773   -28.64100   -23.49386    -0.34777    -0.58903     0.12574
  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.   -27.078     -28.641     -23.494      -0.348      -0.589       0.126
  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)
 -----------------------------------------------------------------------------------
      2.16118      0.27460      6.58349         0.000284     -0.000048      0.001200
     -4.33328      2.20575      9.07380        -0.002952     -0.000539      0.001144
      0.83377     -1.56260      4.81474        -0.006407      0.005186     -0.000305
     -0.12691     -1.11216      5.10826        -0.001302      0.001748      0.000218
      0.78887     -1.99564      3.80617        -0.001995      0.001551     -0.000182
      1.14960     -2.32936      5.53271        -0.001876      0.000913     -0.000342
     -5.06321     -1.74775      9.71378        -0.000775      0.000910      0.000358
     -4.19719     -3.36269      7.80616        -0.000510      0.000636      0.000434
     -3.33217     -0.84822      7.91081        -0.000186      0.000218      0.000419
     -1.67950      0.10867      9.79410        -0.000474      0.001487     -0.000319
     -1.71859      1.33506      2.44777        -0.000508      0.000383      0.001771
     -1.66235      1.07856      7.32383        -0.000064     -0.000881     -0.001724
     -0.95196      1.83636      4.89149         0.007440     -0.003327     -0.000099
     -0.79201      3.51840      6.93455        -0.000122     -0.000721     -0.001181
     -0.74055     -1.38234      7.78836         0.000064     -0.000214      0.001150
     -0.51138     -1.06555     11.92647         0.000115     -0.000078     -0.001416
     -4.56740      1.42842      9.88478        -0.000879     -0.001691      0.001413
      0.77240     -3.50147      7.72220        -0.000870     -0.000999      0.000596
      0.88381      5.52224      6.59649         0.000367     -0.000459     -0.001029
      0.82324      1.13738      3.01258         0.001830      0.001713     -0.007119
      0.88683     -1.86666      9.84062         0.002144      0.000218     -0.000502
      0.93158      1.47640      6.73076         0.001469      0.000522      0.006620
      1.56891     -4.91988      9.81391         0.001106     -0.000809      0.000495
      1.92272     -1.12059      7.54903         0.000200     -0.002094     -0.002216
      1.86816     -0.49273      4.84480        -0.005466      0.003876     -0.000236
     -2.11055      1.01167     12.23138         0.000028     -0.000541      0.000323
     -5.83122     -1.31878      7.22302        -0.000338      0.000220      0.000348
     -1.66953      5.98150      7.18357         0.000842     -0.001715      0.002038
      3.42396      1.20483      3.53717         0.000615     -0.001260      0.001640
      3.74911      0.87818      6.55975         0.000583     -0.000990     -0.000348
      4.57280      3.37976      6.99076        -0.000426     -0.000109     -0.000904
     -4.60063     -1.82304      8.15796        -0.000708      0.000989      0.000859
     -1.84704     -0.26574      8.21244        -0.000099      0.000336     -0.000117
     -1.84301     -0.32880     11.35569        -0.000058      0.000194     -0.001117
     -0.64138      5.02476      6.36309         0.000359     -0.000754      0.000038
     -0.57419      1.96007      6.48067         0.003601     -0.001447      0.001690
     -0.53078      1.97660      3.33262         0.003374     -0.000141     -0.002040
      0.73819     -1.94537      8.23234         0.000558     -0.001223     -0.000577
      0.77200     -1.94671     11.44573         0.000577     -0.000125     -0.001120
      0.93407     -4.99684      8.32564         0.000572     -0.001384      0.001309
      2.13200      0.28274      3.34926        -0.000508      0.001090     -0.001651
      4.98081      1.87698      6.45550         0.000392     -0.000642      0.000484
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30134782 eV

  ML energy  without entropy=     -320.30134782  ML energy(sigma->0) =     -320.30134782

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.96259849 E(eV): -.32030135E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1728  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59786   -14.38232   -11.79865    -0.17586    -0.29571     0.06290
  in kB     -27.07781   -28.63993   -23.49500    -0.35020    -0.58886     0.12525
  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.   -27.078     -28.640     -23.495      -0.350      -0.589       0.125
  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)
 -----------------------------------------------------------------------------------
      2.16119      0.27460      6.58353         0.000283     -0.000045      0.001193
     -4.33348      2.20569      9.07387        -0.002937     -0.000521      0.001144
      0.83332     -1.56224      4.81472        -0.006353      0.005146     -0.000298
     -0.12728     -1.11166      5.10830        -0.001290      0.001732      0.000221
      0.78832     -1.99522      3.80612        -0.001981      0.001541     -0.000182
      1.14905     -2.32910      5.53263        -0.001856      0.000904     -0.000341
     -5.06325     -1.74770      9.71380        -0.000775      0.000902      0.000358
     -4.19722     -3.36266      7.80619        -0.000503      0.000635      0.000432
     -3.33218     -0.84821      7.91083        -0.000189      0.000221      0.000419
     -1.67952      0.10874      9.79409        -0.000474      0.001483     -0.000320
     -1.71862      1.33507      2.44786        -0.000505      0.000384      0.001761
     -1.66235      1.07852      7.32375        -0.000060     -0.000881     -0.001722
     -0.95159      1.83619      4.89149         0.007404     -0.003305     -0.000100
     -0.79201      3.51836      6.93449        -0.000123     -0.000719     -0.001175
     -0.74055     -1.38234      7.78841         0.000058     -0.000219      0.001147
     -0.51138     -1.06556     11.92640         0.000113     -0.000077     -0.001414
     -4.56744      1.42831      9.88484        -0.000879     -0.001651      0.001420
      0.77236     -3.50152      7.72223        -0.000863     -0.000995      0.000591
      0.88383      5.52222      6.59644         0.000363     -0.000460     -0.001028
      0.82334      1.13747      3.01222         0.001819      0.001702     -0.007081
      0.88694     -1.86665      9.84060         0.002135      0.000215     -0.000501
      0.93165      1.47643      6.73109         0.001462      0.000522      0.006583
      1.56897     -4.91992      9.81393         0.001098     -0.000806      0.000493
      1.92273     -1.12070      7.54892         0.000193     -0.002081     -0.002207
      1.86788     -0.49254      4.84478        -0.005431      0.003857     -0.000234
     -2.11054      1.01164     12.23139         0.000025     -0.000542      0.000322
     -5.83124     -1.31877      7.22304        -0.000337      0.000217      0.000346
     -1.66949      5.98142      7.18367         0.000840     -0.001708      0.002027
      3.42399      1.20476      3.53725         0.000609     -0.001251      0.001631
      3.74914      0.87813      6.55973         0.000581     -0.000986     -0.000342
      4.57278      3.37976      6.99072        -0.000426     -0.000107     -0.000900
     -4.60065     -1.82301      8.15798        -0.000708      0.000984      0.000855
     -1.84704     -0.26572      8.21244        -0.000101      0.000331     -0.000118
     -1.84301     -0.32880     11.35566        -0.000062      0.000192     -0.001116
     -0.64137      5.02475      6.36309         0.000354     -0.000753      0.000036
     -0.57409      1.96003      6.48072         0.003586     -0.001442      0.001677
     -0.53069      1.97659      3.33256         0.003361     -0.000139     -0.002029
      0.73821     -1.94541      8.23232         0.000551     -0.001221     -0.000576
      0.77201     -1.94671     11.44570         0.000572     -0.000125     -0.001118
      0.93409     -4.99688      8.32567         0.000565     -0.001378      0.001302
      2.13199      0.28278      3.34922        -0.000507      0.001082     -0.001642
      4.98082      1.87696      6.45551         0.000390     -0.000639      0.000483
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30137288 eV

  ML energy  without entropy=     -320.30137288  ML energy(sigma->0) =     -320.30137288

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.96413859 E(eV): -.32030137E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1729  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59790   -14.38178   -11.79923    -0.17708    -0.29563     0.06265
  in kB     -27.07789   -28.63885   -23.49614    -0.35262    -0.58870     0.12476
  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.   -27.078     -28.639     -23.496      -0.353      -0.589       0.125
  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)
 -----------------------------------------------------------------------------------
      2.16120      0.27460      6.58357         0.000282     -0.000042      0.001187
     -4.33368      2.20564      9.07394        -0.002922     -0.000504      0.001144
      0.83287     -1.56188      4.81469        -0.006299      0.005107     -0.000292
     -0.12765     -1.11115      5.10833        -0.001279      0.001715      0.000225
      0.78777     -1.99479      3.80607        -0.001967      0.001530     -0.000181
      1.14850     -2.32883      5.53254        -0.001837      0.000896     -0.000341
     -5.06328     -1.74765      9.71382        -0.000776      0.000895      0.000358
     -4.19725     -3.36262      7.80621        -0.000496      0.000635      0.000431
     -3.33218     -0.84820      7.91085        -0.000193      0.000224      0.000419
     -1.67954      0.10881      9.79407        -0.000474      0.001480     -0.000320
     -1.71864      1.33509      2.44795        -0.000502      0.000385      0.001751
     -1.66236      1.07848      7.32367        -0.000055     -0.000881     -0.001720
     -0.95122      1.83602      4.89148         0.007366     -0.003283     -0.000101
     -0.79201      3.51833      6.93443        -0.000124     -0.000717     -0.001168
     -0.74054     -1.38235      7.78847         0.000051     -0.000225      0.001145
     -0.51137     -1.06556     11.92633         0.000110     -0.000076     -0.001411
     -4.56747      1.42820      9.88490        -0.000880     -0.001613      0.001428
      0.77231     -3.50156      7.72226        -0.000856     -0.000990      0.000586
      0.88385      5.52220      6.59640         0.000360     -0.000461     -0.001028
      0.82343      1.13756      3.01186         0.001808      0.001690     -0.007042
      0.88705     -1.86664      9.84058         0.002126      0.000212     -0.000500
      0.93172      1.47645      6.73143         0.001455      0.000522      0.006545
      1.56902     -4.91996      9.81395         0.001090     -0.000803      0.000491
      1.92275     -1.12081      7.54881         0.000186     -0.002068     -0.002198
      1.86760     -0.49234      4.84477        -0.005397      0.003837     -0.000232
     -2.11054      1.01162     12.23141         0.000022     -0.000543      0.000321
     -5.83126     -1.31876      7.22306        -0.000337      0.000215      0.000344
     -1.66945      5.98133      7.18377         0.000839     -0.001702      0.002016
      3.42402      1.20470      3.53733         0.000603     -0.001242      0.001623
      3.74917      0.87808      6.55971         0.000579     -0.000982     -0.000335
      4.57276      3.37975      6.99068        -0.000426     -0.000106     -0.000897
     -4.60067     -1.82298      8.15801        -0.000707      0.000978      0.000850
     -1.84705     -0.26571      8.21244        -0.000104      0.000327     -0.000119
     -1.84301     -0.32879     11.35563        -0.000065      0.000191     -0.001114
     -0.64136      5.02473      6.36309         0.000348     -0.000752      0.000035
     -0.57398      1.95999      6.48077         0.003571     -0.001437      0.001664
     -0.53059      1.97659      3.33251         0.003348     -0.000137     -0.002018
      0.73823     -1.94544      8.23231         0.000544     -0.001218     -0.000574
      0.77203     -1.94671     11.44566         0.000567     -0.000126     -0.001116
      0.93410     -4.99692      8.32571         0.000559     -0.001373      0.001296
      2.13198      0.28281      3.34917        -0.000505      0.001075     -0.001632
      4.98083      1.87694      6.45553         0.000388     -0.000635      0.000482
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30139779 eV

  ML energy  without entropy=     -320.30139779  ML energy(sigma->0) =     -320.30139779

      MLFF:  cpu time      0.0099: real time      0.0166
     LOOP+:  cpu time      0.0099: real time      0.0166

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.96567841 E(eV): -.32030140E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1730  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59794   -14.38124   -11.79980    -0.17829    -0.29555     0.06240
  in kB     -27.07797   -28.63778   -23.49729    -0.35504    -0.58853     0.12427
  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.   -27.078     -28.638     -23.497      -0.355      -0.589       0.124
  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)
 -----------------------------------------------------------------------------------
      2.16121      0.27459      6.58360         0.000281     -0.000039      0.001180
     -4.33387      2.20559      9.07400        -0.002907     -0.000486      0.001143
      0.83242     -1.56151      4.81467        -0.006246      0.005067     -0.000287
     -0.12802     -1.11065      5.10837        -0.001267      0.001698      0.000228
      0.78722     -1.99437      3.80602        -0.001953      0.001520     -0.000179
      1.14795     -2.32857      5.53246        -0.001818      0.000889     -0.000340
     -5.06332     -1.74760      9.71384        -0.000777      0.000888      0.000358
     -4.19727     -3.36259      7.80623        -0.000490      0.000634      0.000430
     -3.33219     -0.84820      7.91087        -0.000196      0.000228      0.000419
     -1.67957      0.10889      9.79406        -0.000475      0.001476     -0.000321
     -1.71867      1.33511      2.44804        -0.000498      0.000386      0.001741
     -1.66236      1.07844      7.32359        -0.000051     -0.000881     -0.001718
     -0.95085      1.83585      4.89148         0.007329     -0.003261     -0.000100
     -0.79202      3.51829      6.93437        -0.000126     -0.000715     -0.001162
     -0.74053     -1.38236      7.78853         0.000045     -0.000230      0.001142
     -0.51136     -1.06556     11.92627         0.000108     -0.000075     -0.001409
     -4.56751      1.42809      9.88496        -0.000880     -0.001574      0.001436
      0.77227     -3.50161      7.72230        -0.000850     -0.000986      0.000582
      0.88387      5.52218      6.59635         0.000357     -0.000462     -0.001028
      0.82352      1.13765      3.01150         0.001797      0.001678     -0.007003
      0.88715     -1.86662      9.84055         0.002117      0.000210     -0.000499
      0.93180      1.47648      6.73176         0.001449      0.000522      0.006507
      1.56908     -4.92000      9.81398         0.001081     -0.000801      0.000489
      1.92276     -1.12091      7.54870         0.000178     -0.002055     -0.002189
      1.86732     -0.49215      4.84476        -0.005362      0.003818     -0.000230
     -2.11053      1.01159     12.23143         0.000019     -0.000544      0.000320
     -5.83127     -1.31875      7.22308        -0.000337      0.000212      0.000342
     -1.66941      5.98125      7.18388         0.000838     -0.001698      0.002003
      3.42406      1.20463      3.53742         0.000597     -0.001232      0.001614
      3.74919      0.87803      6.55969         0.000577     -0.000977     -0.000328
      4.57274      3.37974      6.99063        -0.000426     -0.000105     -0.000893
     -4.60069     -1.82296      8.15803        -0.000707      0.000973      0.000846
     -1.84705     -0.26570      8.21244        -0.000106      0.000322     -0.000120
     -1.84301     -0.32878     11.35560        -0.000068      0.000189     -0.001113
     -0.64135      5.02470      6.36309         0.000343     -0.000750      0.000034
     -0.57388      1.95995      6.48082         0.003555     -0.001431      0.001651
     -0.53050      1.97658      3.33245         0.003335     -0.000135     -0.002008
      0.73824     -1.94547      8.23229         0.000537     -0.001215     -0.000573
      0.77205     -1.94672     11.44563         0.000562     -0.000126     -0.001114
      0.93412     -4.99696      8.32575         0.000552     -0.001368      0.001290
      2.13196      0.28284      3.34912        -0.000503      0.001069     -0.001622
      4.98084      1.87693      6.45554         0.000386     -0.000632      0.000481
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30142256 eV

  ML energy  without entropy=     -320.30142256  ML energy(sigma->0) =     -320.30142256

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.96721793 E(eV): -.32030142E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1731  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59798   -14.38070   -11.80039    -0.17951    -0.29547     0.06216
  in kB     -27.07804   -28.63670   -23.49845    -0.35746    -0.58837     0.12378
  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.   -27.078     -28.637     -23.498      -0.358      -0.588       0.124
  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)
 -----------------------------------------------------------------------------------
      2.16122      0.27459      6.58364         0.000280     -0.000035      0.001174
     -4.33407      2.20554      9.07407        -0.002892     -0.000469      0.001143
      0.83196     -1.56115      4.81464        -0.006193      0.005026     -0.000283
     -0.12839     -1.11015      5.10840        -0.001255      0.001681      0.000232
      0.78667     -1.99395      3.80597        -0.001939      0.001510     -0.000176
      1.14741     -2.32831      5.53237        -0.001800      0.000881     -0.000340
     -5.06336     -1.74755      9.71385        -0.000778      0.000880      0.000356
     -4.19730     -3.36256      7.80625        -0.000483      0.000632      0.000428
     -3.33220     -0.84819      7.91089        -0.000200      0.000231      0.000419
     -1.67959      0.10896      9.79404        -0.000475      0.001472     -0.000321
     -1.71870      1.33513      2.44813        -0.000494      0.000387      0.001731
     -1.66237      1.07840      7.32351        -0.000047     -0.000881     -0.001715
     -0.95047      1.83568      4.89148         0.007291     -0.003239     -0.000099
     -0.79203      3.51826      6.93431        -0.000127     -0.000713     -0.001155
     -0.74053     -1.38236      7.78858         0.000038     -0.000236      0.001139
     -0.51136     -1.06557     11.92620         0.000106     -0.000074     -0.001406
     -4.56755      1.42799      9.88502        -0.000880     -0.001536      0.001444
      0.77222     -3.50166      7.72233        -0.000843     -0.000982      0.000577
      0.88389      5.52216      6.59630         0.000354     -0.000462     -0.001027
      0.82362      1.13774      3.01114         0.001787      0.001667     -0.006964
      0.88726     -1.86661      9.84053         0.002108      0.000207     -0.000498
      0.93187      1.47650      6.73210         0.001443      0.000521      0.006469
      1.56914     -4.92004      9.81400         0.001073     -0.000798      0.000486
      1.92277     -1.12102      7.54859         0.000171     -0.002042     -0.002180
      1.86704     -0.49195      4.84475        -0.005328      0.003799     -0.000228
     -2.11053      1.01157     12.23144         0.000016     -0.000544      0.000319
     -5.83129     -1.31873      7.22309        -0.000337      0.000209      0.000340
     -1.66936      5.98116      7.18398         0.000837     -0.001693      0.001991
      3.42409      1.20457      3.53750         0.000591     -0.001223      0.001605
      3.74922      0.87798      6.55967         0.000574     -0.000973     -0.000322
      4.57272      3.37974      6.99059        -0.000426     -0.000104     -0.000889
     -4.60071     -1.82293      8.15805        -0.000706      0.000968      0.000842
     -1.84705     -0.26569      8.21243        -0.000109      0.000318     -0.000121
     -1.84301     -0.32878     11.35557        -0.000072      0.000187     -0.001111
     -0.64133      5.02468      6.36310         0.000337     -0.000749      0.000033
     -0.57378      1.95991      6.48087         0.003539     -0.001425      0.001637
     -0.53040      1.97658      3.33239         0.003322     -0.000133     -0.001999
      0.73826     -1.94551      8.23227         0.000530     -0.001212     -0.000571
      0.77206     -1.94672     11.44560         0.000557     -0.000127     -0.001112
      0.93414     -4.99700      8.32578         0.000545     -0.001363      0.001283
      2.13195      0.28287      3.34907        -0.000502      0.001064     -0.001611
      4.98085      1.87691      6.45555         0.000384     -0.000629      0.000480
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30144719 eV

  ML energy  without entropy=     -320.30144719  ML energy(sigma->0) =     -320.30144719

      MLFF:  cpu time      0.0099: real time      0.0150
     LOOP+:  cpu time      0.0099: real time      0.0150

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.96875717 E(eV): -.32030145E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1732  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59802   -14.38016   -11.80097    -0.18072    -0.29538     0.06192
  in kB     -27.07812   -28.63563   -23.49961    -0.35987    -0.58821     0.12330
  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.   -27.078     -28.636     -23.499      -0.360      -0.588       0.123
  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)
 -----------------------------------------------------------------------------------
      2.16122      0.27459      6.58367         0.000279     -0.000032      0.001167
     -4.33427      2.20549      9.07415        -0.002876     -0.000452      0.001142
      0.83151     -1.56079      4.81462        -0.006140      0.004985     -0.000279
     -0.12876     -1.10965      5.10844        -0.001244      0.001665      0.000235
      0.78612     -1.99353      3.80592        -0.001925      0.001501     -0.000173
      1.14686     -2.32805      5.53229        -0.001781      0.000873     -0.000340
     -5.06339     -1.74750      9.71387        -0.000778      0.000873      0.000354
     -4.19733     -3.36253      7.80627        -0.000476      0.000631      0.000427
     -3.33220     -0.84818      7.91091        -0.000203      0.000235      0.000419
     -1.67961      0.10903      9.79403        -0.000475      0.001468     -0.000321
     -1.71872      1.33514      2.44822        -0.000489      0.000389      0.001721
     -1.66237      1.07836      7.32342        -0.000042     -0.000882     -0.001711
     -0.95010      1.83551      4.89147         0.007253     -0.003217     -0.000097
     -0.79203      3.51822      6.93425        -0.000128     -0.000712     -0.001149
     -0.74052     -1.38237      7.78864         0.000032     -0.000242      0.001137
     -0.51135     -1.06557     11.92613         0.000104     -0.000073     -0.001403
     -4.56759      1.42788      9.88509        -0.000880     -0.001498      0.001452
      0.77218     -3.50171      7.72236        -0.000836     -0.000978      0.000572
      0.88390      5.52214      6.59625         0.000352     -0.000463     -0.001027
      0.82371      1.13782      3.01078         0.001776      0.001655     -0.006925
      0.88737     -1.86660      9.84050         0.002099      0.000204     -0.000497
      0.93194      1.47653      6.73244         0.001437      0.000521      0.006431
      1.56920     -4.92008      9.81403         0.001065     -0.000794      0.000483
      1.92279     -1.12113      7.54848         0.000163     -0.002029     -0.002171
      1.86676     -0.49176      4.84473        -0.005293      0.003780     -0.000226
     -2.11053      1.01154     12.23146         0.000013     -0.000545      0.000318
     -5.83130     -1.31872      7.22311        -0.000337      0.000207      0.000338
     -1.66932      5.98107      7.18408         0.000836     -0.001688      0.001979
      3.42412      1.20450      3.53758         0.000585     -0.001214      0.001597
      3.74925      0.87793      6.55965         0.000573     -0.000969     -0.000315
      4.57270      3.37973      6.99054        -0.000427     -0.000103     -0.000886
     -4.60073     -1.82290      8.15808        -0.000706      0.000963      0.000838
     -1.84705     -0.26568      8.21243        -0.000111      0.000314     -0.000122
     -1.84301     -0.32877     11.35554        -0.000075      0.000184     -0.001110
     -0.64132      5.02466      6.36310         0.000332     -0.000749      0.000032
     -0.57368      1.95986      6.48092         0.003522     -0.001418      0.001623
     -0.53031      1.97657      3.33233         0.003308     -0.000130     -0.001989
      0.73828     -1.94554      8.23226         0.000524     -0.001208     -0.000570
      0.77208     -1.94672     11.44557         0.000551     -0.000127     -0.001110
      0.93416     -4.99704      8.32582         0.000539     -0.001357      0.001277
      2.13193      0.28291      3.34903        -0.000499      0.001058     -0.001601
      4.98086      1.87689      6.45557         0.000381     -0.000625      0.000479
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30147167 eV

  ML energy  without entropy=     -320.30147167  ML energy(sigma->0) =     -320.30147167

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.97029611 E(eV): -.32030147E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1733  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59805   -14.37962   -11.80155    -0.18193    -0.29530     0.06168
  in kB     -27.07819   -28.63456   -23.50077    -0.36229    -0.58805     0.12282
  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.   -27.078     -28.634     -23.501      -0.362      -0.588       0.123
  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)
 -----------------------------------------------------------------------------------
      2.16123      0.27459      6.58371         0.000278     -0.000029      0.001161
     -4.33447      2.20544      9.07422        -0.002861     -0.000435      0.001141
      0.83106     -1.56042      4.81460        -0.006087      0.004945     -0.000274
     -0.12912     -1.10915      5.10848        -0.001233      0.001649      0.000239
      0.78557     -1.99310      3.80587        -0.001911      0.001491     -0.000171
      1.14632     -2.32779      5.53220        -0.001763      0.000865     -0.000339
     -5.06343     -1.74746      9.71389        -0.000779      0.000866      0.000351
     -4.19736     -3.36250      7.80629        -0.000470      0.000628      0.000425
     -3.33221     -0.84817      7.91093        -0.000207      0.000238      0.000419
     -1.67963      0.10911      9.79402        -0.000475      0.001464     -0.000321
     -1.71875      1.33516      2.44831        -0.000484      0.000390      0.001712
     -1.66238      1.07832      7.32334        -0.000039     -0.000883     -0.001708
     -0.94972      1.83534      4.89147         0.007215     -0.003195     -0.000096
     -0.79204      3.51819      6.93419        -0.000129     -0.000710     -0.001143
     -0.74051     -1.38238      7.78869         0.000026     -0.000247      0.001134
     -0.51134     -1.06558     11.92606         0.000102     -0.000072     -0.001400
     -4.56763      1.42778      9.88515        -0.000880     -0.001459      0.001459
      0.77213     -3.50176      7.72239        -0.000829     -0.000974      0.000567
      0.88392      5.52211      6.59620         0.000350     -0.000463     -0.001027
      0.82380      1.13791      3.01042         0.001765      0.001643     -0.006885
      0.88747     -1.86659      9.84048         0.002090      0.000201     -0.000496
      0.93202      1.47655      6.73277         0.001432      0.000520      0.006392
      1.56926     -4.92012      9.81405         0.001057     -0.000791      0.000480
      1.92280     -1.12123      7.54837         0.000155     -0.002016     -0.002161
      1.86648     -0.49156      4.84472        -0.005259      0.003761     -0.000225
     -2.11052      1.01152     12.23147         0.000009     -0.000545      0.000318
     -5.83132     -1.31871      7.22313        -0.000337      0.000204      0.000336
     -1.66928      5.98099      7.18418         0.000834     -0.001681      0.001968
      3.42416      1.20444      3.53767         0.000578     -0.001205      0.001588
      3.74928      0.87788      6.55963         0.000571     -0.000964     -0.000309
      4.57268      3.37973      6.99050        -0.000427     -0.000102     -0.000882
     -4.60075     -1.82287      8.15810        -0.000705      0.000958      0.000835
     -1.84705     -0.26567      8.21243        -0.000114      0.000310     -0.000123
     -1.84301     -0.32877     11.35551        -0.000079      0.000182     -0.001109
     -0.64131      5.02464      6.36310         0.000328     -0.000749      0.000032
     -0.57357      1.95982      6.48097         0.003505     -0.001411      0.001609
     -0.53021      1.97657      3.33227         0.003294     -0.000128     -0.001979
      0.73830     -1.94558      8.23224         0.000517     -0.001205     -0.000568
      0.77210     -1.94673     11.44554         0.000546     -0.000128     -0.001107
      0.93418     -4.99708      8.32586         0.000532     -0.001352      0.001270
      2.13192      0.28294      3.34898        -0.000497      0.001052     -0.001592
      4.98088      1.87687      6.45558         0.000378     -0.000622      0.000478
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30149601 eV

  ML energy  without entropy=     -320.30149601  ML energy(sigma->0) =     -320.30149601

      MLFF:  cpu time      0.0111: real time      0.0118
     LOOP+:  cpu time      0.0111: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.97183477 E(eV): -.32030150E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1734  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59808   -14.37909   -11.80214    -0.18314    -0.29522     0.06144
  in kB     -27.07825   -28.63349   -23.50194    -0.36470    -0.58789     0.12234
  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.   -27.078     -28.633     -23.502      -0.365      -0.588       0.122
  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)
 -----------------------------------------------------------------------------------
      2.16124      0.27458      6.58374         0.000276     -0.000025      0.001154
     -4.33467      2.20539      9.07429        -0.002846     -0.000419      0.001141
      0.83061     -1.56006      4.81457        -0.006034      0.004905     -0.000268
     -0.12949     -1.10865      5.10853        -0.001222      0.001633      0.000242
      0.78502     -1.99268      3.80582        -0.001897      0.001481     -0.000170
      1.14578     -2.32753      5.53211        -0.001744      0.000857     -0.000338
     -5.06347     -1.74741      9.71391        -0.000780      0.000859      0.000347
     -4.19739     -3.36247      7.80632        -0.000463      0.000625      0.000424
     -3.33222     -0.84816      7.91095        -0.000210      0.000241      0.000418
     -1.67965      0.10918      9.79400        -0.000474      0.001460     -0.000321
     -1.71878      1.33518      2.44840        -0.000479      0.000391      0.001703
     -1.66238      1.07828      7.32325        -0.000035     -0.000885     -0.001703
     -0.94935      1.83517      4.89147         0.007177     -0.003173     -0.000096
     -0.79204      3.51815      6.93413        -0.000129     -0.000709     -0.001136
     -0.74051     -1.38239      7.78875         0.000020     -0.000253      0.001131
     -0.51134     -1.06558     11.92599         0.000100     -0.000072     -0.001397
     -4.56767      1.42768      9.88522        -0.000879     -0.001422      0.001467
      0.77209     -3.50181      7.72242        -0.000822     -0.000971      0.000563
      0.88394      5.52209      6.59615         0.000349     -0.000463     -0.001026
      0.82390      1.13800      3.01005         0.001755      0.001631     -0.006845
      0.88758     -1.86658      9.84046         0.002080      0.000198     -0.000495
      0.93209      1.47658      6.73311         0.001426      0.000519      0.006353
      1.56931     -4.92016      9.81408         0.001049     -0.000788      0.000477
      1.92281     -1.12134      7.54826         0.000147     -0.002003     -0.002152
      1.86620     -0.49136      4.84471        -0.005224      0.003742     -0.000223
     -2.11052      1.01149     12.23149         0.000006     -0.000545      0.000318
     -5.83134     -1.31870      7.22315        -0.000337      0.000201      0.000333
     -1.66923      5.98090      7.18429         0.000831     -0.001673      0.001959
      3.42419      1.20437      3.53775         0.000572     -0.001197      0.001579
      3.74931      0.87783      6.55961         0.000569     -0.000960     -0.000302
      4.57266      3.37972      6.99045        -0.000427     -0.000101     -0.000878
     -4.60077     -1.82284      8.15813        -0.000705      0.000953      0.000832
     -1.84705     -0.26566      8.21243        -0.000116      0.000307     -0.000124
     -1.84301     -0.32876     11.35548        -0.000083      0.000179     -0.001108
     -0.64130      5.02462      6.36310         0.000323     -0.000750      0.000031
     -0.57347      1.95978      6.48102         0.003488     -0.001403      0.001595
     -0.53011      1.97656      3.33222         0.003279     -0.000125     -0.001969
      0.73831     -1.94561      8.23223         0.000510     -0.001202     -0.000566
      0.77212     -1.94673     11.44551         0.000540     -0.000128     -0.001105
      0.93419     -4.99712      8.32590         0.000526     -0.001346      0.001263
      2.13191      0.28297      3.34893        -0.000494      0.001046     -0.001583
      4.98089      1.87685      6.45559         0.000375     -0.000619      0.000478
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30152021 eV

  ML energy  without entropy=     -320.30152021  ML energy(sigma->0) =     -320.30152021

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.97337315 E(eV): -.32030152E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1735  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59812   -14.37855   -11.80273    -0.18435    -0.29515     0.06120
  in kB     -27.07832   -28.63241   -23.50312    -0.36711    -0.58773     0.12187
  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.   -27.078     -28.632     -23.503      -0.367      -0.588       0.122
  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)
 -----------------------------------------------------------------------------------
      2.16125      0.27458      6.58378         0.000275     -0.000022      0.001148
     -4.33487      2.20534      9.07436        -0.002830     -0.000403      0.001139
      0.83016     -1.55970      4.81455        -0.005981      0.004866     -0.000262
     -0.12986     -1.10815      5.10857        -0.001211      0.001617      0.000245
      0.78447     -1.99226      3.80577        -0.001883      0.001470     -0.000169
      1.14524     -2.32727      5.53202        -0.001726      0.000849     -0.000337
     -5.06351     -1.74736      9.71393        -0.000781      0.000852      0.000343
     -4.19741     -3.36243      7.80634        -0.000456      0.000622      0.000423
     -3.33222     -0.84815      7.91097        -0.000214      0.000245      0.000418
     -1.67968      0.10925      9.79398        -0.000474      0.001456     -0.000321
     -1.71880      1.33520      2.44849        -0.000473      0.000392      0.001694
     -1.66239      1.07824      7.32317        -0.000031     -0.000887     -0.001699
     -0.94897      1.83500      4.89146         0.007139     -0.003150     -0.000097
     -0.79205      3.51812      6.93407        -0.000130     -0.000707     -0.001129
     -0.74050     -1.38239      7.78881         0.000014     -0.000259      0.001129
     -0.51133     -1.06559     11.92592         0.000098     -0.000071     -0.001394
     -4.56771      1.42758      9.88528        -0.000879     -0.001384      0.001474
      0.77204     -3.50186      7.72245        -0.000815     -0.000967      0.000558
      0.88396      5.52207      6.59610         0.000348     -0.000463     -0.001026
      0.82399      1.13809      3.00969         0.001744      0.001618     -0.006805
      0.88769     -1.86657      9.84043         0.002071      0.000195     -0.000494
      0.93217      1.47661      6.73345         0.001421      0.000518      0.006314
      1.56937     -4.92020      9.81410         0.001041     -0.000785      0.000474
      1.92283     -1.12145      7.54815         0.000140     -0.001989     -0.002143
      1.86591     -0.49117      4.84470        -0.005189      0.003723     -0.000222
     -2.11052      1.01147     12.23151         0.000003     -0.000545      0.000317
     -5.83135     -1.31869      7.22316        -0.000337      0.000199      0.000331
     -1.66919      5.98081      7.18439         0.000827     -0.001663      0.001950
      3.42422      1.20431      3.53783         0.000565     -0.001188      0.001570
      3.74934      0.87778      6.55959         0.000567     -0.000956     -0.000296
      4.57263      3.37971      6.99041        -0.000427     -0.000101     -0.000874
     -4.60079     -1.82281      8.15815        -0.000705      0.000949      0.000829
     -1.84706     -0.26565      8.21242        -0.000119      0.000303     -0.000125
     -1.84301     -0.32876     11.35545        -0.000086      0.000177     -0.001106
     -0.64129      5.02460      6.36310         0.000320     -0.000751      0.000029
     -0.57337      1.95974      6.48107         0.003471     -0.001395      0.001582
     -0.53002      1.97656      3.33216         0.003264     -0.000121     -0.001959
      0.73833     -1.94565      8.23221         0.000502     -0.001198     -0.000565
      0.77213     -1.94674     11.44548         0.000535     -0.000128     -0.001103
      0.93421     -4.99716      8.32594         0.000520     -0.001341      0.001256
      2.13189      0.28300      3.34888        -0.000492      0.001039     -0.001574
      4.98090      1.87683      6.45561         0.000372     -0.000616      0.000477
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30154426 eV

  ML energy  without entropy=     -320.30154426  ML energy(sigma->0) =     -320.30154426

      MLFF:  cpu time      0.0114: real time      0.0118
     LOOP+:  cpu time      0.0114: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.97491123 E(eV): -.32030154E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1736  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59815   -14.37801   -11.80332    -0.18556    -0.29507     0.06096
  in kB     -27.07838   -28.63134   -23.50429    -0.36951    -0.58758     0.12140
  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.   -27.078     -28.631     -23.504      -0.370      -0.588       0.121
  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)
 -----------------------------------------------------------------------------------
      2.16126      0.27458      6.58382         0.000274     -0.000019      0.001141
     -4.33507      2.20529      9.07443        -0.002815     -0.000387      0.001138
      0.82972     -1.55934      4.81452        -0.005929      0.004827     -0.000255
     -0.13022     -1.10766      5.10862        -0.001201      0.001602      0.000247
      0.78392     -1.99183      3.80572        -0.001869      0.001460     -0.000169
      1.14471     -2.32701      5.53193        -0.001707      0.000841     -0.000335
     -5.06354     -1.74731      9.71394        -0.000782      0.000845      0.000340
     -4.19744     -3.36240      7.80636        -0.000449      0.000618      0.000421
     -3.33223     -0.84814      7.91100        -0.000218      0.000248      0.000418
     -1.67970      0.10933      9.79397        -0.000474      0.001452     -0.000321
     -1.71883      1.33521      2.44858        -0.000468      0.000393      0.001685
     -1.66239      1.07819      7.32308        -0.000027     -0.000889     -0.001694
     -0.94860      1.83483      4.89146         0.007101     -0.003128     -0.000098
     -0.79205      3.51808      6.93401        -0.000131     -0.000705     -0.001123
     -0.74050     -1.38240      7.78887         0.000009     -0.000265      0.001126
     -0.51133     -1.06559     11.92585         0.000097     -0.000071     -0.001390
     -4.56776      1.42748      9.88535        -0.000878     -0.001347      0.001481
      0.77200     -3.50191      7.72248        -0.000807     -0.000963      0.000554
      0.88398      5.52205      6.59605         0.000347     -0.000463     -0.001026
      0.82408      1.13818      3.00933         0.001734      0.001606     -0.006765
      0.88780     -1.86656      9.84041         0.002062      0.000193     -0.000493
      0.93224      1.47663      6.73378         0.001416      0.000517      0.006275
      1.56943     -4.92024      9.81413         0.001033     -0.000782      0.000472
      1.92284     -1.12155      7.54804         0.000132     -0.001976     -0.002133
      1.86563     -0.49097      4.84468        -0.005155      0.003703     -0.000221
     -2.11051      1.01144     12.23152        -0.000001     -0.000545      0.000317
     -5.83137     -1.31867      7.22318        -0.000337      0.000196      0.000328
     -1.66915      5.98073      7.18449         0.000823     -0.001652      0.001943
      3.42426      1.20424      3.53792         0.000558     -0.001179      0.001561
      3.74937      0.87773      6.55957         0.000566     -0.000951     -0.000290
      4.57261      3.37971      6.99036        -0.000427     -0.000101     -0.000870
     -4.60081     -1.82278      8.15818        -0.000704      0.000945      0.000826
     -1.84706     -0.26564      8.21242        -0.000121      0.000300     -0.000126
     -1.84301     -0.32875     11.35542        -0.000090      0.000175     -0.001105
     -0.64128      5.02458      6.36310         0.000317     -0.000752      0.000027
     -0.57326      1.95970      6.48112         0.003454     -0.001387      0.001568
     -0.52992      1.97656      3.33210         0.003248     -0.000118     -0.001948
      0.73835     -1.94568      8.23220         0.000495     -0.001195     -0.000564
      0.77215     -1.94674     11.44545         0.000530     -0.000128     -0.001100
      0.93423     -4.99720      8.32597         0.000515     -0.001335      0.001248
      2.13188      0.28303      3.34883        -0.000489      0.001031     -0.001566
      4.98091      1.87681      6.45562         0.000369     -0.000612      0.000476
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30156817 eV

  ML energy  without entropy=     -320.30156817  ML energy(sigma->0) =     -320.30156817

      MLFF:  cpu time      0.0098: real time      0.0196
     LOOP+:  cpu time      0.0098: real time      0.0196

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.97644903 E(eV): -.32030157E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1737  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59818   -14.37747   -11.80392    -0.18676    -0.29499     0.06073
  in kB     -27.07845   -28.63028   -23.50548    -0.37191    -0.58743     0.12093
  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.   -27.078     -28.630     -23.505      -0.372      -0.587       0.121
  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)
 -----------------------------------------------------------------------------------
      2.16127      0.27458      6.58385         0.000273     -0.000015      0.001134
     -4.33527      2.20524      9.07451        -0.002799     -0.000371      0.001137
      0.82927     -1.55898      4.81450        -0.005877      0.004787     -0.000249
     -0.13059     -1.10716      5.10866        -0.001190      0.001586      0.000250
      0.78337     -1.99141      3.80567        -0.001855      0.001450     -0.000169
      1.14417     -2.32675      5.53184        -0.001689      0.000833     -0.000334
     -5.06358     -1.74727      9.71396        -0.000782      0.000838      0.000337
     -4.19747     -3.36237      7.80638        -0.000442      0.000614      0.000420
     -3.33224     -0.84813      7.91102        -0.000221      0.000251      0.000418
     -1.67972      0.10940      9.79395        -0.000473      0.001447     -0.000320
     -1.71886      1.33523      2.44867        -0.000462      0.000394      0.001675
     -1.66240      1.07815      7.32300        -0.000023     -0.000890     -0.001690
     -0.94822      1.83466      4.89145         0.007063     -0.003106     -0.000100
     -0.79206      3.51805      6.93395        -0.000131     -0.000703     -0.001116
     -0.74049     -1.38241      7.78892         0.000003     -0.000271      0.001123
     -0.51132     -1.06560     11.92578         0.000096     -0.000070     -0.001387
     -4.56780      1.42738      9.88541        -0.000877     -0.001310      0.001489
      0.77195     -3.50196      7.72251        -0.000800     -0.000959      0.000549
      0.88400      5.52203      6.59600         0.000345     -0.000463     -0.001026
      0.82418      1.13827      3.00897         0.001723      0.001593     -0.006724
      0.88790     -1.86655      9.84038         0.002052      0.000190     -0.000491
      0.93231      1.47666      6.73412         0.001410      0.000516      0.006235
      1.56949     -4.92028      9.81415         0.001025     -0.000779      0.000469
      1.92285     -1.12166      7.54792         0.000124     -0.001962     -0.002123
      1.86535     -0.49077      4.84467        -0.005120      0.003683     -0.000220
     -2.11051      1.01141     12.23154        -0.000004     -0.000545      0.000316
     -5.83138     -1.31866      7.22320        -0.000337      0.000193      0.000326
     -1.66911      5.98064      7.18459         0.000818     -0.001640      0.001936
      3.42429      1.20418      3.53800         0.000552     -0.001170      0.001552
      3.74940      0.87768      6.55955         0.000564     -0.000947     -0.000283
      4.57259      3.37970      6.99032        -0.000427     -0.000101     -0.000866
     -4.60083     -1.82276      8.15820        -0.000704      0.000941      0.000823
     -1.84706     -0.26563      8.21242        -0.000123      0.000297     -0.000127
     -1.84301     -0.32874     11.35539        -0.000093      0.000173     -0.001104
     -0.64127      5.02456      6.36310         0.000314     -0.000754      0.000025
     -0.57316      1.95966      6.48117         0.003436     -0.001380      0.001555
     -0.52982      1.97655      3.33204         0.003233     -0.000114     -0.001936
      0.73837     -1.94572      8.23218         0.000488     -0.001192     -0.000562
      0.77217     -1.94674     11.44542         0.000524     -0.000128     -0.001098
      0.93425     -4.99724      8.32601         0.000509     -0.001329      0.001241
      2.13186      0.28307      3.34879        -0.000486      0.001023     -0.001558
      4.98092      1.87679      6.45564         0.000366     -0.000609      0.000475
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30159194 eV

  ML energy  without entropy=     -320.30159194  ML energy(sigma->0) =     -320.30159194

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.97798655 E(eV): -.32030159E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1738  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59822   -14.37694   -11.80452    -0.18796    -0.29492     0.06050
  in kB     -27.07852   -28.62921   -23.50667    -0.37430    -0.58728     0.12047
  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.   -27.078     -28.629     -23.507      -0.374      -0.587       0.120
  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)
 -----------------------------------------------------------------------------------
      2.16128      0.27458      6.58389         0.000271     -0.000012      0.001128
     -4.33547      2.20520      9.07458        -0.002784     -0.000356      0.001135
      0.82882     -1.55862      4.81448        -0.005825      0.004747     -0.000244
     -0.13095     -1.10667      5.10871        -0.001179      0.001571      0.000252
      0.78282     -1.99098      3.80562        -0.001841      0.001441     -0.000167
      1.14364     -2.32650      5.53175        -0.001670      0.000825     -0.000333
     -5.06362     -1.74722      9.71398        -0.000783      0.000831      0.000335
     -4.19750     -3.36234      7.80641        -0.000435      0.000611      0.000419
     -3.33225     -0.84812      7.91104        -0.000225      0.000254      0.000418
     -1.67974      0.10948      9.79394        -0.000473      0.001443     -0.000320
     -1.71888      1.33525      2.44876        -0.000457      0.000395      0.001666
     -1.66240      1.07811      7.32291        -0.000019     -0.000891     -0.001685
     -0.94784      1.83449      4.89145         0.007024     -0.003084     -0.000103
     -0.79206      3.51801      6.93389        -0.000132     -0.000701     -0.001109
     -0.74049     -1.38242      7.78898        -0.000003     -0.000277      0.001120
     -0.51131     -1.06560     11.92571         0.000094     -0.000070     -0.001383
     -4.56784      1.42728      9.88548        -0.000876     -0.001274      0.001496
      0.77191     -3.50201      7.72254        -0.000793     -0.000955      0.000544
      0.88402      5.52200      6.59594         0.000343     -0.000464     -0.001026
      0.82427      1.13836      3.00860         0.001712      0.001581     -0.006683
      0.88801     -1.86653      9.84036         0.002042      0.000187     -0.000490
      0.93239      1.47668      6.73446         0.001404      0.000516      0.006195
      1.56954     -4.92032      9.81418         0.001017     -0.000776      0.000467
      1.92286     -1.12177      7.54781         0.000117     -0.001948     -0.002114
      1.86507     -0.49057      4.84466        -0.005085      0.003663     -0.000219
     -2.11051      1.01139     12.23155        -0.000007     -0.000546      0.000316
     -5.83140     -1.31865      7.22322        -0.000337      0.000190      0.000323
     -1.66906      5.98055      7.18470         0.000813     -0.001629      0.001929
      3.42432      1.20411      3.53808         0.000546     -0.001161      0.001543
      3.74943      0.87763      6.55953         0.000562     -0.000943     -0.000277
      4.57257      3.37970      6.99027        -0.000427     -0.000101     -0.000862
     -4.60085     -1.82273      8.15823        -0.000703      0.000936      0.000819
     -1.84706     -0.26562      8.21242        -0.000126      0.000293     -0.000128
     -1.84301     -0.32874     11.35536        -0.000096      0.000171     -0.001103
     -0.64125      5.02454      6.36310         0.000311     -0.000755      0.000023
     -0.57306      1.95961      6.48122         0.003419     -0.001373      0.001542
     -0.52973      1.97655      3.33198         0.003217     -0.000111     -0.001925
      0.73838     -1.94575      8.23216         0.000481     -0.001188     -0.000561
      0.77218     -1.94675     11.44538         0.000519     -0.000128     -0.001095
      0.93426     -4.99728      8.32605         0.000503     -0.001323      0.001234
      2.13185      0.28310      3.34874        -0.000484      0.001016     -0.001551
      4.98093      1.87677      6.45565         0.000364     -0.000605      0.000474
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30161556 eV

  ML energy  without entropy=     -320.30161556  ML energy(sigma->0) =     -320.30161556

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.97952378 E(eV): -.32030162E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1739  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59825   -14.37640   -11.80512    -0.18916    -0.29484     0.06027
  in kB     -27.07859   -28.62814   -23.50787    -0.37668    -0.58713     0.12001
  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.   -27.078     -28.628     -23.508      -0.377      -0.587       0.120
  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)
 -----------------------------------------------------------------------------------
      2.16129      0.27457      6.58393         0.000270     -0.000009      0.001121
     -4.33567      2.20515      9.07466        -0.002768     -0.000341      0.001133
      0.82837     -1.55825      4.81445        -0.005774      0.004706     -0.000240
     -0.13132     -1.10617      5.10876        -0.001168      0.001555      0.000254
      0.78227     -1.99056      3.80557        -0.001827      0.001432     -0.000165
      1.14310     -2.32624      5.53166        -0.001652      0.000818     -0.000331
     -5.06366     -1.74717      9.71400        -0.000784      0.000824      0.000334
     -4.19752     -3.36231      7.80643        -0.000428      0.000609      0.000417
     -3.33226     -0.84811      7.91106        -0.000228      0.000257      0.000417
     -1.67977      0.10955      9.79392        -0.000472      0.001439     -0.000320
     -1.71891      1.33527      2.44885        -0.000452      0.000395      0.001656
     -1.66240      1.07806      7.32283        -0.000015     -0.000892     -0.001681
     -0.94746      1.83432      4.89144         0.006986     -0.003062     -0.000105
     -0.79207      3.51797      6.93383        -0.000132     -0.000698     -0.001102
     -0.74048     -1.38243      7.78904        -0.000009     -0.000283      0.001117
     -0.51131     -1.06560     11.92564         0.000093     -0.000070     -0.001379
     -4.56788      1.42719      9.88555        -0.000875     -0.001237      0.001503
      0.77186     -3.50206      7.72257        -0.000785     -0.000951      0.000540
      0.88404      5.52198      6.59589         0.000341     -0.000465     -0.001026
      0.82436      1.13844      3.00824         0.001701      0.001569     -0.006642
      0.88812     -1.86652      9.84033         0.002032      0.000184     -0.000489
      0.93246      1.47671      6.73480         0.001397      0.000516      0.006155
      1.56960     -4.92036      9.81420         0.001010     -0.000772      0.000465
      1.92288     -1.12187      7.54770         0.000109     -0.001934     -0.002104
      1.86479     -0.49037      4.84465        -0.005050      0.003643     -0.000217
     -2.11051      1.01136     12.23157        -0.000010     -0.000547      0.000315
     -5.83142     -1.31864      7.22323        -0.000337      0.000187      0.000321
     -1.66902      5.98046      7.18480         0.000809     -0.001618      0.001921
      3.42435      1.20405      3.53817         0.000540     -0.001151      0.001534
      3.74946      0.87758      6.55951         0.000560     -0.000939     -0.000271
      4.57255      3.37969      6.99022        -0.000426     -0.000101     -0.000858
     -4.60087     -1.82270      8.15825        -0.000702      0.000932      0.000815
     -1.84707     -0.26561      8.21241        -0.000128      0.000290     -0.000129
     -1.84301     -0.32873     11.35533        -0.000099      0.000170     -0.001101
     -0.64124      5.02452      6.36311         0.000308     -0.000755      0.000020
     -0.57295      1.95957      6.48127         0.003402     -0.001366      0.001529
     -0.52963      1.97654      3.33192         0.003202     -0.000108     -0.001913
      0.73840     -1.94579      8.23215         0.000474     -0.001185     -0.000559
      0.77220     -1.94675     11.44535         0.000514     -0.000129     -0.001092
      0.93428     -4.99732      8.32609         0.000497     -0.001317      0.001226
      2.13183      0.28313      3.34869        -0.000482      0.001009     -0.001542
      4.98095      1.87675      6.45566         0.000362     -0.000602      0.000473
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30163904 eV

  ML energy  without entropy=     -320.30163904  ML energy(sigma->0) =     -320.30163904

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.98106073 E(eV): -.32030164E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1740  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59829   -14.37586   -11.80572    -0.19036    -0.29477     0.06004
  in kB     -27.07866   -28.62707   -23.50907    -0.37906    -0.58699     0.11956
  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.   -27.078     -28.627     -23.509      -0.379      -0.587       0.120
  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)
 -----------------------------------------------------------------------------------
      2.16129      0.27457      6.58396         0.000269     -0.000006      0.001114
     -4.33587      2.20511      9.07473        -0.002753     -0.000326      0.001132
      0.82793     -1.55789      4.81443        -0.005722      0.004666     -0.000235
     -0.13168     -1.10568      5.10881        -0.001157      0.001540      0.000256
      0.78172     -1.99013      3.80552        -0.001813      0.001423     -0.000162
      1.14257     -2.32598      5.53157        -0.001634      0.000811     -0.000330
     -5.06370     -1.74712      9.71402        -0.000785      0.000817      0.000333
     -4.19755     -3.36227      7.80645        -0.000422      0.000607      0.000416
     -3.33227     -0.84810      7.91108        -0.000232      0.000261      0.000417
     -1.67979      0.10963      9.79391        -0.000471      0.001434     -0.000319
     -1.71894      1.33529      2.44894        -0.000448      0.000396      0.001646
     -1.66241      1.07802      7.32274        -0.000010     -0.000892     -0.001677
     -0.94708      1.83415      4.89144         0.006948     -0.003041     -0.000107
     -0.79208      3.51794      6.93376        -0.000133     -0.000695     -0.001095
     -0.74048     -1.38244      7.78910        -0.000015     -0.000289      0.001115
     -0.51130     -1.06561     11.92557         0.000091     -0.000069     -0.001376
     -4.56792      1.42709      9.88562        -0.000873     -0.001201      0.001511
      0.77182     -3.50212      7.72260        -0.000778     -0.000947      0.000535
      0.88406      5.52196      6.59584         0.000338     -0.000467     -0.001026
      0.82446      1.13853      3.00787         0.001690      0.001556     -0.006600
      0.88823     -1.86651      9.84031         0.002022      0.000181     -0.000487
      0.93254      1.47674      6.73514         0.001390      0.000516      0.006115
      1.56966     -4.92040      9.81423         0.001002     -0.000769      0.000463
      1.92289     -1.12198      7.54759         0.000101     -0.001920     -0.002094
      1.86451     -0.49018      4.84464        -0.005016      0.003623     -0.000216
     -2.11050      1.01133     12.23159        -0.000014     -0.000547      0.000314
     -5.83143     -1.31863      7.22325        -0.000337      0.000184      0.000318
     -1.66897      5.98037      7.18490         0.000805     -0.001608      0.001912
      3.42439      1.20398      3.53825         0.000534     -0.001142      0.001525
      3.74949      0.87753      6.55949         0.000558     -0.000936     -0.000264
      4.57253      3.37969      6.99018        -0.000426     -0.000102     -0.000854
     -4.60089     -1.82267      8.15828        -0.000701      0.000926      0.000810
     -1.84707     -0.26560      8.21241        -0.000130      0.000285     -0.000129
     -1.84301     -0.32873     11.35529        -0.000101      0.000169     -0.001100
     -0.64123      5.02450      6.36311         0.000304     -0.000754      0.000018
     -0.57285      1.95953      6.48132         0.003385     -0.001360      0.001516
     -0.52953      1.97654      3.33186         0.003187     -0.000105     -0.001902
      0.73842     -1.94582      8.23213         0.000466     -0.001182     -0.000558
      0.77222     -1.94675     11.44532         0.000508     -0.000129     -0.001090
      0.93430     -4.99736      8.32613         0.000492     -0.001312      0.001219
      2.13182      0.28316      3.34864        -0.000480      0.001002     -0.001534
      4.98096      1.87674      6.45568         0.000360     -0.000598      0.000473
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30166237 eV

  ML energy  without entropy=     -320.30166237  ML energy(sigma->0) =     -320.30166237

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.98259740 E(eV): -.32030166E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1741  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59833   -14.37533   -11.80633    -0.19155    -0.29470     0.05981
  in kB     -27.07874   -28.62600   -23.51028    -0.38143    -0.58684     0.11910
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.079     -28.626     -23.510      -0.382      -0.587       0.119
  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)
 -----------------------------------------------------------------------------------
      2.16130      0.27457      6.58400         0.000268     -0.000003      0.001106
     -4.33608      2.20507      9.07481        -0.002737     -0.000311      0.001130
      0.82748     -1.55753      4.81441        -0.005671      0.004626     -0.000230
     -0.13204     -1.10519      5.10886        -0.001147      0.001525      0.000258
      0.78117     -1.98970      3.80547        -0.001799      0.001414     -0.000160
      1.14204     -2.32573      5.53148        -0.001616      0.000804     -0.000329
     -5.06374     -1.74707      9.71404        -0.000785      0.000810      0.000333
     -4.19758     -3.36224      7.80647        -0.000415      0.000605      0.000415
     -3.33227     -0.84809      7.91110        -0.000235      0.000264      0.000417
     -1.67981      0.10970      9.79389        -0.000470      0.001430     -0.000319
     -1.71896      1.33531      2.44903        -0.000444      0.000397      0.001635
     -1.66241      1.07798      7.32265        -0.000005     -0.000892     -0.001673
     -0.94670      1.83398      4.89144         0.006909     -0.003019     -0.000109
     -0.79208      3.51790      6.93370        -0.000133     -0.000693     -0.001088
     -0.74047     -1.38245      7.78916        -0.000021     -0.000295      0.001112
     -0.51129     -1.06561     11.92550         0.000089     -0.000068     -0.001372
     -4.56797      1.42700      9.88569        -0.000872     -0.001165      0.001517
      0.77177     -3.50217      7.72263        -0.000771     -0.000942      0.000530
      0.88408      5.52193      6.59579         0.000335     -0.000468     -0.001026
      0.82455      1.13862      3.00751         0.001678      0.001544     -0.006559
      0.88834     -1.86650      9.84028         0.002012      0.000178     -0.000486
      0.93261      1.47676      6.73548         0.001382      0.000516      0.006074
      1.56972     -4.92044      9.81426         0.000994     -0.000766      0.000461
      1.92290     -1.12209      7.54747         0.000094     -0.001906     -0.002084
      1.86422     -0.48998      4.84462        -0.004981      0.003602     -0.000214
     -2.11050      1.01130     12.23160        -0.000016     -0.000548      0.000313
     -5.83145     -1.31862      7.22327        -0.000337      0.000181      0.000316
     -1.66893      5.98029      7.18501         0.000802     -0.001600      0.001902
      3.42442      1.20392      3.53834         0.000529     -0.001132      0.001516
      3.74952      0.87748      6.55947         0.000556     -0.000932     -0.000258
      4.57251      3.37968      6.99013        -0.000426     -0.000102     -0.000850
     -4.60091     -1.82264      8.15830        -0.000700      0.000921      0.000805
     -1.84707     -0.26559      8.21241        -0.000132      0.000281     -0.000129
     -1.84301     -0.32872     11.35526        -0.000103      0.000168     -0.001098
     -0.64122      5.02447      6.36311         0.000300     -0.000753      0.000017
     -0.57274      1.95949      6.48137         0.003368     -0.001354      0.001502
     -0.52943      1.97653      3.33180         0.003173     -0.000102     -0.001891
      0.73843     -1.94586      8.23211         0.000459     -0.001178     -0.000557
      0.77224     -1.94676     11.44529         0.000503     -0.000130     -0.001087
      0.93431     -4.99740      8.32616         0.000486     -0.001305      0.001212
      2.13181      0.28320      3.34859        -0.000479      0.000997     -0.001524
      4.98097      1.87672      6.45569         0.000359     -0.000595      0.000472
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30168555 eV

  ML energy  without entropy=     -320.30168555  ML energy(sigma->0) =     -320.30168555

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.98413378 E(eV): -.32030169E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1742  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59836   -14.37479   -11.80693    -0.19273    -0.29463     0.05959
  in kB     -27.07881   -28.62493   -23.51148    -0.38379    -0.58670     0.11866
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.079     -28.625     -23.511      -0.384      -0.587       0.119
  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)
 -----------------------------------------------------------------------------------
      2.16131      0.27457      6.58404         0.000267     -0.000000      0.001099
     -4.33628      2.20503      9.07488        -0.002721     -0.000297      0.001128
      0.82703     -1.55717      4.81439        -0.005620      0.004587     -0.000225
     -0.13241     -1.10470      5.10891        -0.001136      0.001509      0.000259
      0.78062     -1.98928      3.80542        -0.001785      0.001404     -0.000159
      1.14151     -2.32547      5.53139        -0.001599      0.000796     -0.000328
     -5.06378     -1.74703      9.71405        -0.000786      0.000803      0.000333
     -4.19760     -3.36221      7.80650        -0.000408      0.000604      0.000413
     -3.33228     -0.84808      7.91112        -0.000238      0.000267      0.000417
     -1.67984      0.10978      9.79388        -0.000470      0.001425     -0.000319
     -1.71899      1.33533      2.44912        -0.000440      0.000397      0.001625
     -1.66242      1.07793      7.32257        -0.000000     -0.000891     -0.001669
     -0.94632      1.83381      4.89143         0.006871     -0.002997     -0.000110
     -0.79209      3.51786      6.93364        -0.000134     -0.000690     -0.001080
     -0.74047     -1.38246      7.78922        -0.000028     -0.000300      0.001109
     -0.51129     -1.06562     11.92543         0.000087     -0.000068     -0.001367
     -4.56801      1.42690      9.88576        -0.000870     -0.001130      0.001524
      0.77173     -3.50222      7.72267        -0.000763     -0.000938      0.000526
      0.88410      5.52191      6.59574         0.000332     -0.000470     -0.001027
      0.82465      1.13871      3.00714         0.001666      0.001533     -0.006517
      0.88845     -1.86649      9.84026         0.002002      0.000175     -0.000485
      0.93269      1.47679      6.73582         0.001375      0.000516      0.006033
      1.56977     -4.92048      9.81428         0.000986     -0.000763      0.000458
      1.92291     -1.12220      7.54736         0.000086     -0.001892     -0.002074
      1.86394     -0.48978      4.84461        -0.004946      0.003581     -0.000212
     -2.11050      1.01128     12.23162        -0.000019     -0.000549      0.000312
     -5.83147     -1.31861      7.22329        -0.000336      0.000178      0.000313
     -1.66889      5.98020      7.18511         0.000800     -0.001592      0.001891
      3.42445      1.20385      3.53842         0.000523     -0.001122      0.001507
      3.74955      0.87743      6.55945         0.000554     -0.000928     -0.000251
      4.57249      3.37967      6.99009        -0.000426     -0.000101     -0.000845
     -4.60093     -1.82261      8.15833        -0.000699      0.000916      0.000800
     -1.84707     -0.26558      8.21240        -0.000134      0.000276     -0.000129
     -1.84301     -0.32872     11.35523        -0.000105      0.000167     -0.001096
     -0.64121      5.02445      6.36311         0.000295     -0.000751      0.000015
     -0.57264      1.95945      6.48142         0.003351     -0.001349      0.001489
     -0.52933      1.97653      3.33174         0.003158     -0.000099     -0.001880
      0.73845     -1.94589      8.23210         0.000452     -0.001175     -0.000555
      0.77225     -1.94676     11.44526         0.000498     -0.000131     -0.001084
      0.93433     -4.99744      8.32620         0.000481     -0.001299      0.001205
      2.13179      0.28323      3.34854        -0.000477      0.000991     -0.001514
      4.98098      1.87670      6.45570         0.000358     -0.000591      0.000471
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30170859 eV

  ML energy  without entropy=     -320.30170859  ML energy(sigma->0) =     -320.30170859

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.98566989 E(eV): -.32030171E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1743  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59840   -14.37425   -11.80754    -0.19392    -0.29456     0.05936
  in kB     -27.07889   -28.62386   -23.51269    -0.38615    -0.58656     0.11821
  external pressure =      -26.41 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.40 kB
  Total+kin.   -27.079     -28.624     -23.513      -0.386      -0.587       0.118
  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)
 -----------------------------------------------------------------------------------
      2.16132      0.27457      6.58407         0.000265      0.000003      0.001091
     -4.33648      2.20499      9.07496        -0.002705     -0.000283      0.001126
      0.82659     -1.55681      4.81436        -0.005569      0.004549     -0.000219
     -0.13277     -1.10421      5.10897        -0.001125      0.001494      0.000261
      0.78007     -1.98885      3.80537        -0.001771      0.001394     -0.000158
      1.14099     -2.32521      5.53130        -0.001581      0.000789     -0.000327
     -5.06382     -1.74698      9.71407        -0.000786      0.000796      0.000332
     -4.19763     -3.36217      7.80652        -0.000401      0.000603      0.000412
     -3.33229     -0.84807      7.91114        -0.000241      0.000270      0.000417
     -1.67986      0.10986      9.79386        -0.000469      0.001420     -0.000319
     -1.71901      1.33535      2.44921        -0.000436      0.000398      0.001614
     -1.66242      1.07789      7.32248         0.000004     -0.000891     -0.001665
     -0.94594      1.83363      4.89143         0.006832     -0.002976     -0.000110
     -0.79209      3.51783      6.93358        -0.000134     -0.000687     -0.001073
     -0.74047     -1.38247      7.78927        -0.000034     -0.000306      0.001106
     -0.51128     -1.06562     11.92535         0.000086     -0.000067     -0.001363
     -4.56806      1.42681      9.88583        -0.000868     -0.001095      0.001531
      0.77169     -3.50227      7.72270        -0.000755     -0.000933      0.000521
      0.88412      5.52189      6.59568         0.000329     -0.000471     -0.001027
      0.82474      1.13880      3.00677         0.001654      0.001521     -0.006475
      0.88856     -1.86648      9.84023         0.001992      0.000172     -0.000484
      0.93276      1.47682      6.73616         0.001367      0.000516      0.005992
      1.56983     -4.92052      9.81431         0.000978     -0.000760      0.000456
      1.92292     -1.12231      7.54725         0.000079     -0.001878     -0.002064
      1.86366     -0.48958      4.84460        -0.004911      0.003559     -0.000210
     -2.11050      1.01125     12.23164        -0.000022     -0.000550      0.000311
     -5.83149     -1.31859      7.22331        -0.000336      0.000175      0.000311
     -1.66884      5.98011      7.18522         0.000797     -0.001585      0.001879
      3.42448      1.20379      3.53851         0.000518     -0.001112      0.001498
      3.74958      0.87738      6.55943         0.000552     -0.000925     -0.000245
      4.57246      3.37967      6.99004        -0.000426     -0.000101     -0.000841
     -4.60095     -1.82258      8.15835        -0.000698      0.000910      0.000794
     -1.84708     -0.26557      8.21240        -0.000136      0.000271     -0.000129
     -1.84301     -0.32871     11.35520        -0.000107      0.000166     -0.001094
     -0.64120      5.02443      6.36311         0.000290     -0.000748      0.000014
     -0.57253      1.95940      6.48147         0.003334     -0.001343      0.001475
     -0.52923      1.97652      3.33168         0.003143     -0.000096     -0.001869
      0.73847     -1.94593      8.23208         0.000445     -0.001172     -0.000554
      0.77227     -1.94677     11.44522         0.000493     -0.000133     -0.001080
      0.93435     -4.99748      8.32624         0.000475     -0.001293      0.001198
      2.13178      0.28326      3.34850        -0.000476      0.000986     -0.001504
      4.98099      1.87668      6.45572         0.000356     -0.000588      0.000469
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30173149 eV

  ML energy  without entropy=     -320.30173149  ML energy(sigma->0) =     -320.30173149

      MLFF:  cpu time      0.0099: real time      0.0169
     LOOP+:  cpu time      0.0099: real time      0.0169

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.98720571 E(eV): -.32030173E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1744  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59844   -14.37371   -11.80815    -0.19510    -0.29449     0.05914
  in kB     -27.07896   -28.62279   -23.51391    -0.38851    -0.58642     0.11777
  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.   -27.079     -28.623     -23.514      -0.389      -0.586       0.118
  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)
 -----------------------------------------------------------------------------------
      2.16133      0.27457      6.58411         0.000264      0.000006      0.001083
     -4.33668      2.20495      9.07504        -0.002690     -0.000269      0.001123
      0.82615     -1.55645      4.81434        -0.005518      0.004512     -0.000214
     -0.13313     -1.10373      5.10902        -0.001115      0.001479      0.000263
      0.77952     -1.98842      3.80532        -0.001758      0.001384     -0.000158
      1.14046     -2.32496      5.53120        -0.001564      0.000781     -0.000325
     -5.06386     -1.74693      9.71409        -0.000787      0.000789      0.000331
     -4.19766     -3.36214      7.80654        -0.000395      0.000602      0.000410
     -3.33230     -0.84806      7.91117        -0.000244      0.000273      0.000416
     -1.67989      0.10993      9.79384        -0.000467      0.001416     -0.000319
     -1.71904      1.33537      2.44930        -0.000432      0.000398      0.001604
     -1.66242      1.07784      7.32239         0.000009     -0.000890     -0.001660
     -0.94555      1.83346      4.89142         0.006793     -0.002954     -0.000111
     -0.79210      3.51779      6.93352        -0.000135     -0.000685     -0.001065
     -0.74046     -1.38248      7.78933        -0.000041     -0.000311      0.001104
     -0.51128     -1.06563     11.92528         0.000084     -0.000066     -0.001359
     -4.56810      1.42672      9.88590        -0.000866     -0.001060      0.001538
      0.77164     -3.50232      7.72273        -0.000748     -0.000928      0.000516
      0.88414      5.52186      6.59563         0.000327     -0.000473     -0.001027
      0.82484      1.13889      3.00640         0.001643      0.001509     -0.006433
      0.88867     -1.86647      9.84020         0.001982      0.000169     -0.000483
      0.93284      1.47684      6.73650         0.001360      0.000515      0.005950
      1.56989     -4.92057      9.81433         0.000970     -0.000756      0.000453
      1.92293     -1.12241      7.54713         0.000071     -0.001863     -0.002053
      1.86338     -0.48938      4.84459        -0.004876      0.003538     -0.000208
     -2.11049      1.01122     12.23165        -0.000025     -0.000551      0.000310
     -5.83150     -1.31858      7.22332        -0.000335      0.000172      0.000308
     -1.66880      5.98002      7.18532         0.000795     -0.001578      0.001867
      3.42452      1.20372      3.53859         0.000512     -0.001102      0.001489
      3.74961      0.87732      6.55941         0.000550     -0.000921     -0.000239
      4.57244      3.37966      6.98999        -0.000426     -0.000100     -0.000837
     -4.60097     -1.82255      8.15838        -0.000697      0.000905      0.000790
     -1.84708     -0.26556      8.21240        -0.000138      0.000266     -0.000129
     -1.84302     -0.32871     11.35516        -0.000109      0.000164     -0.001092
     -0.64119      5.02441      6.36311         0.000284     -0.000745      0.000014
     -0.57242      1.95936      6.48152         0.003317     -0.001336      0.001462
     -0.52914      1.97652      3.33162         0.003128     -0.000093     -0.001858
      0.73848     -1.94596      8.23206         0.000437     -0.001168     -0.000552
      0.77229     -1.94677     11.44519         0.000488     -0.000135     -0.001077
      0.93437     -4.99752      8.32628         0.000470     -0.001287      0.001192
      2.13176      0.28329      3.34845        -0.000474      0.000981     -0.001493
      4.98100      1.87666      6.45573         0.000355     -0.000585      0.000468
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30175424 eV

  ML energy  without entropy=     -320.30175424  ML energy(sigma->0) =     -320.30175424

      MLFF:  cpu time      0.0111: real time      0.0121
     LOOP+:  cpu time      0.0111: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.98874126 E(eV): -.32030175E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1745  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59848   -14.37318   -11.80876    -0.19628    -0.29442     0.05893
  in kB     -27.07903   -28.62172   -23.51512    -0.39086    -0.58629     0.11734
  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.   -27.079     -28.622     -23.515      -0.391      -0.586       0.117
  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)
 -----------------------------------------------------------------------------------
      2.16134      0.27456      6.58414         0.000262      0.000009      0.001075
     -4.33689      2.20491      9.07511        -0.002674     -0.000255      0.001121
      0.82570     -1.55609      4.81432        -0.005467      0.004474     -0.000209
     -0.13349     -1.10324      5.10908        -0.001105      0.001464      0.000264
      0.77897     -1.98800      3.80527        -0.001744      0.001373     -0.000157
      1.13994     -2.32471      5.53111        -0.001546      0.000773     -0.000323
     -5.06390     -1.74688      9.71411        -0.000788      0.000782      0.000329
     -4.19768     -3.36211      7.80656        -0.000388      0.000601      0.000409
     -3.33231     -0.84805      7.91119        -0.000247      0.000277      0.000416
     -1.67991      0.11001      9.79383        -0.000466      0.001411     -0.000319
     -1.71907      1.33539      2.44940        -0.000427      0.000399      0.001593
     -1.66243      1.07780      7.32230         0.000013     -0.000890     -0.001656
     -0.94517      1.83329      4.89142         0.006754     -0.002933     -0.000111
     -0.79211      3.51775      6.93346        -0.000135     -0.000683     -0.001058
     -0.74046     -1.38249      7.78939        -0.000047     -0.000317      0.001101
     -0.51127     -1.06563     11.92521         0.000082     -0.000066     -0.001354
     -4.56814      1.42663      9.88597        -0.000864     -0.001025      0.001545
      0.77160     -3.50237      7.72276        -0.000740     -0.000924      0.000511
      0.88415      5.52184      6.59558         0.000326     -0.000473     -0.001027
      0.82493      1.13898      3.00604         0.001631      0.001497     -0.006390
      0.88878     -1.86646      9.84018         0.001971      0.000166     -0.000481
      0.93292      1.47687      6.73685         0.001353      0.000515      0.005909
      1.56995     -4.92061      9.81436         0.000962     -0.000753      0.000451
      1.92294     -1.12252      7.54702         0.000063     -0.001849     -0.002043
      1.86309     -0.48918      4.84457        -0.004841      0.003517     -0.000205
     -2.11049      1.01119     12.23167        -0.000028     -0.000552      0.000309
     -5.83152     -1.31857      7.22334        -0.000335      0.000169      0.000306
     -1.66875      5.97993      7.18543         0.000793     -0.001571      0.001856
      3.42455      1.20366      3.53867         0.000506     -0.001093      0.001479
      3.74964      0.87727      6.55939         0.000549     -0.000917     -0.000232
      4.57242      3.37966      6.98995        -0.000425     -0.000100     -0.000833
     -4.60099     -1.82252      8.15840        -0.000696      0.000899      0.000785
     -1.84708     -0.26555      8.21239        -0.000139      0.000262     -0.000129
     -1.84302     -0.32870     11.35513        -0.000112      0.000162     -0.001090
     -0.64118      5.02439      6.36311         0.000278     -0.000742      0.000013
     -0.57232      1.95932      6.48157         0.003299     -0.001329      0.001448
     -0.52904      1.97652      3.33156         0.003113     -0.000090     -0.001848
      0.73850     -1.94600      8.23205         0.000430     -0.001165     -0.000551
      0.77230     -1.94677     11.44516         0.000483     -0.000136     -0.001074
      0.93438     -4.99756      8.32632         0.000466     -0.001281      0.001185
      2.13175      0.28333      3.34840        -0.000473      0.000976     -0.001482
      4.98101      1.87664      6.45575         0.000353     -0.000582      0.000467
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30177684 eV

  ML energy  without entropy=     -320.30177684  ML energy(sigma->0) =     -320.30177684

      MLFF:  cpu time      0.0107: real time      0.0122
     LOOP+:  cpu time      0.0107: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.99027652 E(eV): -.32030178E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1746  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59851   -14.37264   -11.80938    -0.19746    -0.29435     0.05871
  in kB     -27.07910   -28.62065   -23.51635    -0.39321    -0.58616     0.11691
  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.   -27.079     -28.621     -23.516      -0.393      -0.586       0.117
  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)
 -----------------------------------------------------------------------------------
      2.16135      0.27456      6.58418         0.000260      0.000012      0.001067
     -4.33709      2.20487      9.07519        -0.002658     -0.000242      0.001118
      0.82526     -1.55574      4.81430        -0.005416      0.004436     -0.000205
     -0.13385     -1.10275      5.10914        -0.001095      0.001449      0.000266
      0.77842     -1.98757      3.80522        -0.001730      0.001363     -0.000155
      1.13942     -2.32445      5.53102        -0.001529      0.000766     -0.000322
     -5.06394     -1.74684      9.71413        -0.000788      0.000775      0.000326
     -4.19771     -3.36208      7.80659        -0.000381      0.000599      0.000407
     -3.33232     -0.84804      7.91121        -0.000250      0.000280      0.000416
     -1.67993      0.11009      9.79381        -0.000465      0.001406     -0.000319
     -1.71909      1.33541      2.44949        -0.000423      0.000400      0.001583
     -1.66243      1.07775      7.32221         0.000018     -0.000890     -0.001651
     -0.94478      1.83312      4.89141         0.006715     -0.002911     -0.000111
     -0.79211      3.51771      6.93340        -0.000136     -0.000680     -0.001051
     -0.74046     -1.38250      7.78945        -0.000053     -0.000323      0.001098
     -0.51127     -1.06563     11.92513         0.000080     -0.000065     -0.001350
     -4.56819      1.42655      9.88605        -0.000861     -0.000991      0.001551
      0.77155     -3.50242      7.72279        -0.000732     -0.000919      0.000507
      0.88417      5.52182      6.59552         0.000325     -0.000474     -0.001027
      0.82503      1.13907      3.00567         0.001619      0.001485     -0.006348
      0.88889     -1.86645      9.84015         0.001961      0.000162     -0.000480
      0.93299      1.47690      6.73719         0.001347      0.000514      0.005867
      1.57000     -4.92065      9.81438         0.000954     -0.000750      0.000448
      1.92295     -1.12263      7.54690         0.000056     -0.001835     -0.002032
      1.86281     -0.48898      4.84456        -0.004806      0.003496     -0.000203
     -2.11049      1.01117     12.23169        -0.000032     -0.000552      0.000308
     -5.83154     -1.31856      7.22336        -0.000334      0.000166      0.000303
     -1.66871      5.97984      7.18553         0.000790     -0.001562      0.001845
      3.42458      1.20359      3.53876         0.000500     -0.001083      0.001470
      3.74967      0.87722      6.55938         0.000547     -0.000913     -0.000226
      4.57240      3.37965      6.98990        -0.000425     -0.000099     -0.000828
     -4.60101     -1.82249      8.15843        -0.000696      0.000894      0.000782
     -1.84708     -0.26554      8.21239        -0.000141      0.000258     -0.000129
     -1.84302     -0.32869     11.35510        -0.000114      0.000159     -0.001088
     -0.64117      5.02436      6.36311         0.000273     -0.000740      0.000013
     -0.57221      1.95928      6.48162         0.003281     -0.001322      0.001434
     -0.52894      1.97651      3.33150         0.003098     -0.000087     -0.001838
      0.73852     -1.94604      8.23203         0.000423     -0.001161     -0.000549
      0.77232     -1.94678     11.44512         0.000477     -0.000138     -0.001070
      0.93440     -4.99760      8.32636         0.000461     -0.001274      0.001178
      2.13173      0.28336      3.34835        -0.000471      0.000970     -0.001472
      4.98103      1.87662      6.45576         0.000351     -0.000579      0.000466
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30179930 eV

  ML energy  without entropy=     -320.30179930  ML energy(sigma->0) =     -320.30179930

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.99181151 E(eV): -.32030180E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1747  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59855   -14.37211   -11.81004    -0.19864    -0.29427     0.05850
  in kB     -27.07917   -28.61960   -23.51766    -0.39556    -0.58599     0.11650
  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.   -27.079     -28.619     -23.518      -0.396      -0.586       0.116
  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)
 -----------------------------------------------------------------------------------
      2.16136      0.27456      6.58422         0.000258      0.000015      0.001059
     -4.33730      2.20483      9.07527        -0.002641     -0.000226      0.001110
      0.82482     -1.55538      4.81428        -0.005366      0.004398     -0.000201
     -0.13421     -1.10227      5.10919        -0.001085      0.001435      0.000268
      0.77787     -1.98714      3.80517        -0.001716      0.001354     -0.000153
      1.13890     -2.32420      5.53092        -0.001512      0.000759     -0.000321
     -5.06398     -1.74679      9.71415        -0.000788      0.000768      0.000323
     -4.19774     -3.36204      7.80661        -0.000374      0.000597      0.000406
     -3.33233     -0.84802      7.91123        -0.000253      0.000283      0.000416
     -1.67996      0.11016      9.79379        -0.000464      0.001402     -0.000319
     -1.71912      1.33543      2.44958        -0.000417      0.000400      0.001573
     -1.66243      1.07770      7.32212         0.000022     -0.000891     -0.001645
     -0.94440      1.83295      4.89141         0.006676     -0.002890     -0.000111
     -0.79212      3.51768      6.93334        -0.000136     -0.000678     -0.001043
     -0.74045     -1.38252      7.78951        -0.000060     -0.000328      0.001095
     -0.51126     -1.06564     11.92506         0.000079     -0.000065     -0.001345
     -4.56823      1.42646      9.88612        -0.000859     -0.000957      0.001558
      0.77151     -3.50248      7.72282        -0.000724     -0.000915      0.000502
      0.88419      5.52179      6.59547         0.000324     -0.000474     -0.001028
      0.82512      1.13915      3.00530         0.001608      0.001473     -0.006306
      0.88900     -1.86643      9.84013         0.001950      0.000159     -0.000478
      0.93307      1.47692      6.73753         0.001341      0.000513      0.005825
      1.57006     -4.92069      9.81441         0.000946     -0.000746      0.000445
      1.92296     -1.12274      7.54679         0.000048     -0.001821     -0.002021
      1.86253     -0.48877      4.84455        -0.004770      0.003475     -0.000201
     -2.11049      1.01114     12.23170        -0.000035     -0.000552      0.000308
     -5.83156     -1.31855      7.22338        -0.000334      0.000163      0.000301
     -1.66867      5.97975      7.18564         0.000787     -0.001553      0.001834
      3.42461      1.20353      3.53884         0.000494     -0.001073      0.001461
      3.74970      0.87717      6.55936         0.000546     -0.000909     -0.000220
      4.57238      3.37965      6.98985        -0.000425     -0.000099     -0.000824
     -4.60103     -1.82247      8.15845        -0.000695      0.000889      0.000779
     -1.84709     -0.26553      8.21239        -0.000143      0.000254     -0.000130
     -1.84302     -0.32869     11.35507        -0.000117      0.000157     -0.001086
     -0.64116      5.02434      6.36311         0.000267     -0.000738      0.000013
     -0.57211      1.95923      6.48167         0.003263     -0.001314      0.001420
     -0.52884      1.97651      3.33144         0.003082     -0.000084     -0.001827
      0.73853     -1.94607      8.23201         0.000415     -0.001157     -0.000548
      0.77234     -1.94678     11.44509         0.000471     -0.000142     -0.001061
      0.93442     -4.99764      8.32640         0.000457     -0.001268      0.001171
      2.13172      0.28339      3.34830        -0.000469      0.000964     -0.001461
      4.98104      1.87660      6.45578         0.000349     -0.000576      0.000464
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30182161 eV

  ML energy  without entropy=     -320.30182161  ML energy(sigma->0) =     -320.30182161

      MLFF:  cpu time      0.0099: real time      0.0161
     LOOP+:  cpu time      0.0099: real time      0.0161

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.99334621 E(eV): -.32030182E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1748  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59858   -14.37158   -11.81066    -0.19982    -0.29421     0.05829
  in kB     -27.07924   -28.61854   -23.51890    -0.39790    -0.58586     0.11608
  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.   -27.079     -28.618     -23.519      -0.398      -0.586       0.116
  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)
 -----------------------------------------------------------------------------------
      2.16136      0.27456      6.58426         0.000256      0.000019      0.001051
     -4.33750      2.20479      9.07535        -0.002625     -0.000215      0.001109
      0.82437     -1.55502      4.81426        -0.005316      0.004359     -0.000198
     -0.13457     -1.10179      5.10925        -0.001074      0.001420      0.000270
      0.77732     -1.98671      3.80512        -0.001702      0.001344     -0.000151
      1.13838     -2.32394      5.53083        -0.001496      0.000752     -0.000320
     -5.06402     -1.74674      9.71417        -0.000789      0.000761      0.000320
     -4.19776     -3.36201      7.80663        -0.000367      0.000594      0.000404
     -3.33234     -0.84801      7.91125        -0.000256      0.000286      0.000416
     -1.67998      0.11024      9.79378        -0.000462      0.001397     -0.000319
     -1.71914      1.33545      2.44967        -0.000412      0.000401      0.001563
     -1.66243      1.07766      7.32203         0.000026     -0.000891     -0.001640
     -0.94401      1.83277      4.89140         0.006636     -0.002869     -0.000111
     -0.79212      3.51764      6.93328        -0.000137     -0.000676     -0.001036
     -0.74045     -1.38253      7.78957        -0.000066     -0.000334      0.001092
     -0.51125     -1.06564     11.92499         0.000078     -0.000064     -0.001341
     -4.56828      1.42638      9.88620        -0.000856     -0.000922      0.001562
      0.77146     -3.50253      7.72285        -0.000717     -0.000911      0.000497
      0.88421      5.52177      6.59541         0.000323     -0.000474     -0.001028
      0.82521      1.13924      3.00493         0.001597      0.001461     -0.006263
      0.88911     -1.86642      9.84010         0.001939      0.000156     -0.000477
      0.93315      1.47695      6.73787         0.001336      0.000512      0.005783
      1.57012     -4.92073      9.81443         0.000938     -0.000743      0.000442
      1.92297     -1.12285      7.54667         0.000040     -0.001806     -0.002011
      1.86224     -0.48857      4.84454        -0.004734      0.003454     -0.000200
     -2.11049      1.01111     12.23172        -0.000038     -0.000552      0.000307
     -5.83157     -1.31854      7.22339        -0.000333      0.000160      0.000298
     -1.66862      5.97966      7.18574         0.000783     -0.001543      0.001825
      3.42464      1.20346      3.53893         0.000487     -0.001064      0.001451
      3.74973      0.87712      6.55934         0.000544     -0.000905     -0.000214
      4.57235      3.37964      6.98981        -0.000424     -0.000098     -0.000819
     -4.60105     -1.82244      8.15848        -0.000694      0.000885      0.000776
     -1.84709     -0.26552      8.21238        -0.000145      0.000250     -0.000130
     -1.84302     -0.32868     11.35503        -0.000119      0.000154     -0.001084
     -0.64115      5.02432      6.36311         0.000263     -0.000736      0.000012
     -0.57200      1.95919      6.48172         0.003244     -0.001306      0.001406
     -0.52874      1.97650      3.33138         0.003065     -0.000080     -0.001817
      0.73855     -1.94611      8.23200         0.000408     -0.001153     -0.000546
      0.77235     -1.94679     11.44506         0.000466     -0.000143     -0.001058
      0.93443     -4.99768      8.32643         0.000453     -0.001261      0.001165
      2.13170      0.28342      3.34825        -0.000466      0.000957     -0.001451
      4.98105      1.87658      6.45579         0.000347     -0.000573      0.000462
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30184377 eV

  ML energy  without entropy=     -320.30184377  ML energy(sigma->0) =     -320.30184377

      MLFF:  cpu time      0.0101: real time      0.0147
     LOOP+:  cpu time      0.0101: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.99488064 E(eV): -.32030184E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1749  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59861   -14.37105   -11.81128    -0.20099    -0.29414     0.05808
  in kB     -27.07931   -28.61748   -23.52015    -0.40024    -0.58573     0.11566
  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.   -27.079     -28.617     -23.520      -0.400      -0.586       0.116
  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)
 -----------------------------------------------------------------------------------
      2.16137      0.27456      6.58429         0.000254      0.000022      0.001043
     -4.33770      2.20476      9.07543        -0.002610     -0.000205      0.001108
      0.82393     -1.55466      4.81424        -0.005267      0.004321     -0.000194
     -0.13493     -1.10130      5.10932        -0.001064      0.001405      0.000271
      0.77677     -1.98628      3.80507        -0.001688      0.001334     -0.000149
      1.13786     -2.32369      5.53074        -0.001479      0.000745     -0.000319
     -5.06406     -1.74670      9.71418        -0.000789      0.000754      0.000316
     -4.19779     -3.36198      7.80666        -0.000360      0.000591      0.000403
     -3.33235     -0.84800      7.91128        -0.000259      0.000289      0.000415
     -1.68001      0.11032      9.79376        -0.000460      0.001392     -0.000318
     -1.71917      1.33547      2.44976        -0.000407      0.000401      0.001553
     -1.66244      1.07761      7.32194         0.000030     -0.000892     -0.001634
     -0.94363      1.83260      4.89140         0.006596     -0.002847     -0.000112
     -0.79213      3.51760      6.93321        -0.000137     -0.000673     -0.001029
     -0.74045     -1.38254      7.78963        -0.000072     -0.000340      0.001089
     -0.51125     -1.06565     11.92491         0.000076     -0.000064     -0.001336
     -4.56832      1.42629      9.88628        -0.000852     -0.000886      0.001567
      0.77142     -3.50258      7.72288        -0.000709     -0.000906      0.000492
      0.88423      5.52174      6.59536         0.000322     -0.000475     -0.001028
      0.82531      1.13933      3.00456         0.001586      0.001449     -0.006221
      0.88923     -1.86641      9.84007         0.001929      0.000153     -0.000475
      0.93322      1.47698      6.73822         0.001330      0.000511      0.005741
      1.57017     -4.92078      9.81446         0.000930     -0.000740      0.000440
      1.92298     -1.12295      7.54656         0.000033     -0.001792     -0.002000
      1.86196     -0.48837      4.84452        -0.004698      0.003433     -0.000198
     -2.11049      1.01108     12.23174        -0.000041     -0.000553      0.000307
     -5.83159     -1.31853      7.22341        -0.000333      0.000157      0.000295
     -1.66858      5.97957      7.18585         0.000779     -0.001531      0.001816
      3.42467      1.20340      3.53902         0.000480     -0.001054      0.001442
      3.74976      0.87706      6.55932         0.000543     -0.000901     -0.000207
      4.57233      3.37963      6.98976        -0.000424     -0.000099     -0.000815
     -4.60107     -1.82241      8.15851        -0.000693      0.000881      0.000773
     -1.84709     -0.26551      8.21238        -0.000147      0.000247     -0.000131
     -1.84302     -0.32868     11.35500        -0.000122      0.000151     -0.001082
     -0.64114      5.02430      6.36312         0.000258     -0.000735      0.000012
     -0.57189      1.95915      6.48177         0.003226     -0.001297      0.001393
     -0.52864      1.97650      3.33132         0.003048     -0.000076     -0.001806
      0.73856     -1.94615      8.23198         0.000400     -0.001149     -0.000544
      0.77237     -1.94679     11.44502         0.000461     -0.000144     -0.001055
      0.93445     -4.99772      8.32647         0.000449     -0.001254      0.001158
      2.13169      0.28346      3.34820        -0.000464      0.000950     -0.001441
      4.98106      1.87656      6.45580         0.000344     -0.000571      0.000461
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30186578 eV

  ML energy  without entropy=     -320.30186578  ML energy(sigma->0) =     -320.30186578

      MLFF:  cpu time      0.0106: real time      0.0127
     LOOP+:  cpu time      0.0106: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.99641480 E(eV): -.32030187E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1750  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59864   -14.37051   -11.81191    -0.20217    -0.29408     0.05788
  in kB     -27.07937   -28.61642   -23.52139    -0.40258    -0.58560     0.11525
  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.   -27.079     -28.616     -23.521      -0.403      -0.586       0.115
  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)
 -----------------------------------------------------------------------------------
      2.16138      0.27456      6.58433         0.000252      0.000026      0.001035
     -4.33791      2.20472      9.07551        -0.002594     -0.000193      0.001106
      0.82349     -1.55430      4.81422        -0.005218      0.004283     -0.000189
     -0.13529     -1.10082      5.10938        -0.001053      0.001391      0.000272
      0.77621     -1.98585      3.80502        -0.001674      0.001324     -0.000147
      1.13735     -2.32344      5.53064        -0.001463      0.000738     -0.000317
     -5.06410     -1.74665      9.71420        -0.000789      0.000747      0.000313
     -4.19781     -3.36194      7.80668        -0.000354      0.000588      0.000401
     -3.33236     -0.84799      7.91130        -0.000263      0.000292      0.000415
     -1.68003      0.11040      9.79374        -0.000459      0.001387     -0.000317
     -1.71920      1.33549      2.44985        -0.000401      0.000402      0.001543
     -1.66244      1.07756      7.32185         0.000034     -0.000893     -0.001628
     -0.94324      1.83243      4.89139         0.006556     -0.002826     -0.000113
     -0.79214      3.51756      6.93315        -0.000138     -0.000670     -0.001022
     -0.74045     -1.38255      7.78969        -0.000077     -0.000346      0.001085
     -0.51124     -1.06565     11.92484         0.000075     -0.000064     -0.001331
     -4.56837      1.42621      9.88635        -0.000849     -0.000852      0.001572
      0.77137     -3.50263      7.72291        -0.000701     -0.000902      0.000487
      0.88425      5.52172      6.59530         0.000320     -0.000475     -0.001028
      0.82540      1.13942      3.00419         0.001575      0.001436     -0.006178
      0.88934     -1.86640      9.84005         0.001918      0.000150     -0.000472
      0.93330      1.47701      6.73856         0.001325      0.000510      0.005699
      1.57023     -4.92082      9.81449         0.000922     -0.000736      0.000437
      1.92299     -1.12306      7.54644         0.000026     -0.001777     -0.001989
      1.86168     -0.48817      4.84451        -0.004662      0.003412     -0.000196
     -2.11049      1.01105     12.23176        -0.000044     -0.000553      0.000307
     -5.83161     -1.31852      7.22343        -0.000332      0.000153      0.000292
     -1.66853      5.97948      7.18596         0.000774     -0.001520      0.001807
      3.42471      1.20333      3.53910         0.000474     -0.001044      0.001432
      3.74979      0.87701      6.55931         0.000541     -0.000898     -0.000201
      4.57231      3.37963      6.98971        -0.000424     -0.000099     -0.000810
     -4.60110     -1.82238      8.15853        -0.000691      0.000877      0.000770
     -1.84710     -0.26550      8.21238        -0.000148      0.000243     -0.000131
     -1.84303     -0.32867     11.35497        -0.000124      0.000147     -0.001081
     -0.64113      5.02427      6.36312         0.000254     -0.000733      0.000011
     -0.57179      1.95910      6.48182         0.003208     -0.001289      0.001379
     -0.52854      1.97650      3.33126         0.003032     -0.000072     -0.001795
      0.73858     -1.94618      8.23196         0.000393     -0.001144     -0.000542
      0.77239     -1.94679     11.44499         0.000456     -0.000145     -0.001053
      0.93447     -4.99777      8.32651         0.000445     -0.001248      0.001150
      2.13167      0.28349      3.34815        -0.000461      0.000943     -0.001431
      4.98107      1.87654      6.45582         0.000341     -0.000568      0.000459
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30188765 eV

  ML energy  without entropy=     -320.30188765  ML energy(sigma->0) =     -320.30188765

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.99794868 E(eV): -.32030189E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1751  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59868   -14.36998   -11.81253    -0.20334    -0.29401     0.05767
  in kB     -27.07943   -28.61535   -23.52263    -0.40491    -0.58548     0.11484
  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.   -27.079     -28.615     -23.523      -0.405      -0.585       0.115
  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)
 -----------------------------------------------------------------------------------
      2.16139      0.27456      6.58437         0.000250      0.000029      0.001027
     -4.33812      2.20469      9.07559        -0.002577     -0.000179      0.001102
      0.82305     -1.55394      4.81420        -0.005170      0.004246     -0.000184
     -0.13565     -1.10034      5.10944        -0.001043      0.001376      0.000274
      0.77566     -1.98542      3.80497        -0.001661      0.001314     -0.000146
      1.13683     -2.32319      5.53054        -0.001447      0.000731     -0.000316
     -5.06414     -1.74660      9.71422        -0.000789      0.000740      0.000311
     -4.19784     -3.36191      7.80670        -0.000347      0.000584      0.000399
     -3.33237     -0.84797      7.91132        -0.000266      0.000295      0.000415
     -1.68006      0.11048      9.79373        -0.000457      0.001382     -0.000317
     -1.71922      1.33551      2.44995        -0.000396      0.000402      0.001533
     -1.66244      1.07752      7.32176         0.000038     -0.000893     -0.001623
     -0.94285      1.83226      4.89139         0.006516     -0.002805     -0.000114
     -0.79214      3.51753      6.93309        -0.000138     -0.000667     -0.001015
     -0.74045     -1.38257      7.78976        -0.000083     -0.000352      0.001082
     -0.51124     -1.06566     11.92476         0.000074     -0.000063     -0.001326
     -4.56842      1.42613      9.88643        -0.000846     -0.000821      0.001579
      0.77133     -3.50268      7.72294        -0.000692     -0.000898      0.000482
      0.88427      5.52169      6.59525         0.000319     -0.000476     -0.001028
      0.82550      1.13951      3.00382         0.001564      0.001424     -0.006135
      0.88945     -1.86639      9.84002         0.001906      0.000146     -0.000470
      0.93338      1.47704      6.73891         0.001319      0.000509      0.005656
      1.57029     -4.92086      9.81451         0.000915     -0.000733      0.000435
      1.92300     -1.12317      7.54633         0.000018     -0.001763     -0.001979
      1.86139     -0.48797      4.84450        -0.004626      0.003390     -0.000195
     -2.11049      1.01102     12.23177        -0.000047     -0.000553      0.000306
     -5.83163     -1.31851      7.22345        -0.000332      0.000150      0.000290
     -1.66849      5.97939      7.18606         0.000770     -0.001508      0.001798
      3.42474      1.20327      3.53919         0.000467     -0.001035      0.001423
      3.74983      0.87696      6.55929         0.000539     -0.000894     -0.000195
      4.57229      3.37962      6.98966        -0.000423     -0.000100     -0.000805
     -4.60112     -1.82235      8.15856        -0.000690      0.000873      0.000767
     -1.84710     -0.26549      8.21237        -0.000150      0.000240     -0.000132
     -1.84303     -0.32867     11.35493        -0.000126      0.000145     -0.001079
     -0.64112      5.02425      6.36312         0.000250     -0.000732      0.000009
     -0.57168      1.95906      6.48187         0.003190     -0.001280      0.001366
     -0.52843      1.97649      3.33120         0.003015     -0.000068     -0.001784
      0.73860     -1.94622      8.23194         0.000385     -0.001140     -0.000540
      0.77240     -1.94680     11.44496         0.000451     -0.000146     -0.001050
      0.93448     -4.99781      8.32655         0.000440     -0.001241      0.001143
      2.13166      0.28352      3.34810        -0.000458      0.000935     -0.001421
      4.98109      1.87652      6.45583         0.000338     -0.000565      0.000457
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30190937 eV

  ML energy  without entropy=     -320.30190937  ML energy(sigma->0) =     -320.30190937

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -2.99948228 E(eV): -.32030191E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1752  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59868   -14.36944   -11.81316    -0.20451    -0.29395     0.05747
  in kB     -27.07945   -28.61428   -23.52388    -0.40725    -0.58535     0.11444
  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.   -27.079     -28.614     -23.524      -0.407      -0.585       0.114
  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)
 -----------------------------------------------------------------------------------
      2.16140      0.27456      6.58440         0.000249      0.000032      0.001019
     -4.33832      2.20465      9.07567        -0.002561     -0.000165      0.001097
      0.82261     -1.55359      4.81418        -0.005121      0.004209     -0.000179
     -0.13600     -1.09986      5.10951        -0.001033      0.001362      0.000275
      0.77511     -1.98499      3.80492        -0.001644      0.001304     -0.000146
      1.13632     -2.32294      5.53045        -0.001430      0.000724     -0.000314
     -5.06419     -1.74655      9.71424        -0.000789      0.000733      0.000309
     -4.19786     -3.36187      7.80673        -0.000340      0.000581      0.000397
     -3.33238     -0.84796      7.91135        -0.000269      0.000298      0.000415
     -1.68008      0.11056      9.79371        -0.000455      0.001377     -0.000316
     -1.71925      1.33553      2.45004        -0.000391      0.000402      0.001523
     -1.66244      1.07747      7.32167         0.000042     -0.000893     -0.001617
     -0.94246      1.83209      4.89138         0.006475     -0.002783     -0.000116
     -0.79215      3.51749      6.93303        -0.000139     -0.000664     -0.001008
     -0.74044     -1.38258      7.78982        -0.000089     -0.000358      0.001079
     -0.51123     -1.06566     11.92469         0.000073     -0.000063     -0.001321
     -4.56846      1.42605      9.88651        -0.000843     -0.000790      0.001587
      0.77128     -3.50274      7.72297        -0.000684     -0.000893      0.000477
      0.88429      5.52167      6.59519         0.000316     -0.000476     -0.001028
      0.82560      1.13960      3.00345         0.001553      0.001412     -0.006092
      0.88956     -1.86638      9.83999         0.001895      0.000143     -0.000468
      0.93345      1.47706      6.73925         0.001312      0.000509      0.005613
      1.57035     -4.92090      9.81454         0.000907     -0.000729      0.000433
      1.92300     -1.12328      7.54621         0.000011     -0.001748     -0.001968
      1.86111     -0.48776      4.84449        -0.004590      0.003369     -0.000194
     -2.11049      1.01099     12.23179        -0.000050     -0.000553      0.000305
     -5.83164     -1.31850      7.22347        -0.000331      0.000147      0.000287
     -1.66844      5.97930      7.18617         0.000766     -0.001497      0.001789
      3.42477      1.20320      3.53927         0.000461     -0.001025      0.001414
      3.74986      0.87691      6.55927         0.000537     -0.000890     -0.000189
      4.57226      3.37962      6.98962        -0.000423     -0.000101     -0.000800
     -4.60114     -1.82232      8.15858        -0.000689      0.000868      0.000764
     -1.84710     -0.26549      8.21237        -0.000152      0.000236     -0.000132
     -1.84303     -0.32866     11.35490        -0.000128      0.000142     -0.001076
     -0.64110      5.02423      6.36312         0.000246     -0.000731      0.000008
     -0.57157      1.95902      6.48192         0.003172     -0.001272      0.001353
     -0.52833      1.97649      3.33114         0.002998     -0.000064     -0.001773
      0.73861     -1.94626      8.23193         0.000375     -0.001136     -0.000538
      0.77242     -1.94680     11.44492         0.000446     -0.000146     -0.001048
      0.93450     -4.99785      8.32659         0.000436     -0.001234      0.001136
      2.13164      0.28355      3.34806        -0.000456      0.000928     -0.001410
      4.98110      1.87651      6.45585         0.000336     -0.000562      0.000456
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30193095 eV

  ML energy  without entropy=     -320.30193095  ML energy(sigma->0) =     -320.30193095

      MLFF:  cpu time      0.0100: real time      0.0159
     LOOP+:  cpu time      0.0100: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.00101561 E(eV): -.32030193E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1753  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59871   -14.36891   -11.81378    -0.20568    -0.29389     0.05727
  in kB     -27.07951   -28.61321   -23.52513    -0.40957    -0.58523     0.11403
  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.   -27.079     -28.613     -23.525      -0.410      -0.585       0.114
  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)
 -----------------------------------------------------------------------------------
      2.16141      0.27455      6.58444         0.000247      0.000035      0.001011
     -4.33853      2.20462      9.07575        -0.002544     -0.000152      0.001092
      0.82217     -1.55323      4.81416        -0.005072      0.004172     -0.000175
     -0.13636     -1.09938      5.10957        -0.001023      0.001348      0.000276
      0.77456     -1.98456      3.80487        -0.001630      0.001294     -0.000145
      1.13581     -2.32268      5.53035        -0.001414      0.000716     -0.000312
     -5.06423     -1.74651      9.71426        -0.000789      0.000726      0.000308
     -4.19789     -3.36184      7.80675        -0.000333      0.000579      0.000396
     -3.33240     -0.84795      7.91137        -0.000272      0.000301      0.000415
     -1.68011      0.11063      9.79369        -0.000453      0.001372     -0.000315
     -1.71927      1.33555      2.45013        -0.000386      0.000403      0.001512
     -1.66244      1.07742      7.32158         0.000046     -0.000893     -0.001612
     -0.94207      1.83191      4.89138         0.006434     -0.002762     -0.000117
     -0.79216      3.51745      6.93297        -0.000139     -0.000660     -0.001001
     -0.74044     -1.38259      7.78988        -0.000095     -0.000364      0.001075
     -0.51123     -1.06566     11.92461         0.000072     -0.000063     -0.001316
     -4.56851      1.42597      9.88659        -0.000840     -0.000759      0.001594
      0.77124     -3.50279      7.72300        -0.000676     -0.000889      0.000472
      0.88431      5.52164      6.59513         0.000313     -0.000477     -0.001029
      0.82569      1.13969      3.00308         0.001542      0.001400     -0.006050
      0.88967     -1.86637      9.83997         0.001884      0.000139     -0.000467
      0.93353      1.47709      6.73959         0.001305      0.000508      0.005571
      1.57040     -4.92095      9.81456         0.000900     -0.000726      0.000430
      1.92301     -1.12339      7.54609         0.000004     -0.001734     -0.001957
      1.86082     -0.48756      4.84447        -0.004554      0.003347     -0.000192
     -2.11049      1.01096     12.23181        -0.000053     -0.000554      0.000304
     -5.83166     -1.31848      7.22348        -0.000331      0.000144      0.000284
     -1.66840      5.97921      7.18628         0.000762     -0.001486      0.001779
      3.42480      1.20314      3.53936         0.000456     -0.001014      0.001404
      3.74989      0.87686      6.55926         0.000535     -0.000887     -0.000183
      4.57224      3.37961      6.98957        -0.000422     -0.000102     -0.000796
     -4.60116     -1.82229      8.15861        -0.000687      0.000864      0.000760
     -1.84711     -0.26548      8.21237        -0.000153      0.000232     -0.000133
     -1.84303     -0.32866     11.35486        -0.000130      0.000139     -0.001074
     -0.64109      5.02421      6.36312         0.000241     -0.000729      0.000007
     -0.57146      1.95897      6.48196         0.003154     -0.001264      0.001340
     -0.52823      1.97648      3.33108         0.002982     -0.000060     -0.001762
      0.73863     -1.94629      8.23191         0.000368     -0.001131     -0.000536
      0.77244     -1.94681     11.44489         0.000441     -0.000147     -0.001045
      0.93452     -4.99789      8.32663         0.000431     -0.001228      0.001129
      2.13163      0.28359      3.34801        -0.000453      0.000922     -0.001399
      4.98111      1.87649      6.45586         0.000333     -0.000559      0.000454
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30195237 eV

  ML energy  without entropy=     -320.30195237  ML energy(sigma->0) =     -320.30195237

      MLFF:  cpu time      0.0101: real time      0.0147
     LOOP+:  cpu time      0.0101: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.00254866 E(eV): -.32030195E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1754  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59874   -14.36837   -11.81441    -0.20685    -0.29383     0.05707
  in kB     -27.07957   -28.61214   -23.52638    -0.41190    -0.58511     0.11364
  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.   -27.079     -28.612     -23.526      -0.412      -0.585       0.114
  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)
 -----------------------------------------------------------------------------------
      2.16142      0.27455      6.58448         0.000246      0.000037      0.001003
     -4.33873      2.20459      9.07583        -0.002528     -0.000141      0.001089
      0.82173     -1.55287      4.81414        -0.005023      0.004134     -0.000171
     -0.13672     -1.09891      5.10964        -0.001013      0.001335      0.000277
      0.77401     -1.98413      3.80482        -0.001617      0.001284     -0.000144
      1.13530     -2.32243      5.53026        -0.001398      0.000709     -0.000311
     -5.06427     -1.74646      9.71428        -0.000789      0.000719      0.000308
     -4.19791     -3.36181      7.80677        -0.000326      0.000576      0.000394
     -3.33241     -0.84793      7.91139        -0.000274      0.000304      0.000415
     -1.68013      0.11071      9.79367        -0.000451      0.001367     -0.000314
     -1.71930      1.33557      2.45022        -0.000381      0.000403      0.001501
     -1.66244      1.07737      7.32148         0.000051     -0.000892     -0.001606
     -0.94168      1.83174      4.89137         0.006393     -0.002740     -0.000118
     -0.79217      3.51741      6.93291        -0.000140     -0.000657     -0.000994
     -0.74044     -1.38261      7.78994        -0.000101     -0.000370      0.001071
     -0.51122     -1.06567     11.92454         0.000071     -0.000063     -0.001310
     -4.56856      1.42589      9.88667        -0.000837     -0.000727      0.001600
      0.77120     -3.50284      7.72303        -0.000668     -0.000884      0.000467
      0.88433      5.52162      6.59508         0.000310     -0.000478     -0.001029
      0.82579      1.13978      3.00270         0.001531      0.001388     -0.006007
      0.88979     -1.86636      9.83994         0.001872      0.000136     -0.000465
      0.93361      1.47712      6.73994         0.001298      0.000508      0.005528
      1.57046     -4.92099      9.81459         0.000892     -0.000723      0.000428
      1.92302     -1.12350      7.54598        -0.000004     -0.001719     -0.001946
      1.86054     -0.48735      4.84446        -0.004518      0.003325     -0.000191
     -2.11048      1.01093     12.23182        -0.000056     -0.000555      0.000303
     -5.83168     -1.31847      7.22350        -0.000330      0.000140      0.000281
     -1.66835      5.97912      7.18638         0.000758     -0.001476      0.001769
      3.42483      1.20307      3.53944         0.000450     -0.001004      0.001395
      3.74992      0.87680      6.55924         0.000533     -0.000883     -0.000177
      4.57222      3.37960      6.98952        -0.000422     -0.000102     -0.000791
     -4.60118     -1.82226      8.15863        -0.000685      0.000859      0.000756
     -1.84711     -0.26547      8.21236        -0.000155      0.000229     -0.000133
     -1.84304     -0.32865     11.35483        -0.000131      0.000137     -0.001072
     -0.64108      5.02418      6.36312         0.000237     -0.000727      0.000005
     -0.57135      1.95893      6.48201         0.003136     -0.001256      0.001326
     -0.52813      1.97648      3.33102         0.002966     -0.000057     -0.001750
      0.73864     -1.94633      8.23189         0.000361     -0.001127     -0.000533
      0.77245     -1.94681     11.44485         0.000436     -0.000148     -0.001042
      0.93453     -4.99793      8.32667         0.000426     -0.001221      0.001121
      2.13161      0.28362      3.34796        -0.000451      0.000916     -0.001388
      4.98112      1.87647      6.45588         0.000331     -0.000557      0.000453
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30197365 eV

  ML energy  without entropy=     -320.30197365  ML energy(sigma->0) =     -320.30197365

      MLFF:  cpu time      0.0113: real time      0.0123
     LOOP+:  cpu time      0.0113: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.00408144 E(eV): -.32030197E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1755  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59878   -14.36784   -11.81504    -0.20801    -0.29377     0.05687
  in kB     -27.07963   -28.61108   -23.52764    -0.41422    -0.58499     0.11325
  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.   -27.079     -28.611     -23.528      -0.414      -0.585       0.113
  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)
 -----------------------------------------------------------------------------------
      2.16143      0.27455      6.58451         0.000245      0.000040      0.000995
     -4.33894      2.20456      9.07591        -0.002512     -0.000131      0.001088
      0.82129     -1.55252      4.81412        -0.004974      0.004097     -0.000168
     -0.13707     -1.09843      5.10971        -0.001004      0.001321      0.000278
      0.77346     -1.98370      3.80477        -0.001604      0.001274     -0.000142
      1.13479     -2.32218      5.53016        -0.001382      0.000702     -0.000309
     -5.06432     -1.74641      9.71430        -0.000789      0.000712      0.000308
     -4.19794     -3.36177      7.80680        -0.000320      0.000575      0.000392
     -3.33242     -0.84792      7.91141        -0.000277      0.000307      0.000415
     -1.68016      0.11079      9.79366        -0.000449      0.001362     -0.000314
     -1.71933      1.33559      2.45032        -0.000377      0.000403      0.001490
     -1.66245      1.07732      7.32139         0.000055     -0.000891     -0.001601
     -0.94129      1.83157      4.89137         0.006352     -0.002718     -0.000118
     -0.79217      3.51737      6.93284        -0.000140     -0.000653     -0.000987
     -0.74044     -1.38262      7.79000        -0.000107     -0.000376      0.001068
     -0.51121     -1.06567     11.92446         0.000069     -0.000062     -0.001305
     -4.56860      1.42582      9.88675        -0.000832     -0.000694      0.001603
      0.77115     -3.50290      7.72306        -0.000660     -0.000879      0.000462
      0.88435      5.52159      6.59502         0.000307     -0.000479     -0.001029
      0.82588      1.13986      3.00233         0.001520      0.001376     -0.005963
      0.88990     -1.86635      9.83991         0.001861      0.000132     -0.000464
      0.93369      1.47715      6.74028         0.001291      0.000509      0.005485
      1.57052     -4.92103      9.81462         0.000885     -0.000719      0.000426
      1.92303     -1.12360      7.54586        -0.000012     -0.001704     -0.001935
      1.86025     -0.48715      4.84445        -0.004482      0.003302     -0.000189
     -2.11048      1.01090     12.23184        -0.000058     -0.000556      0.000302
     -5.83170     -1.31846      7.22352        -0.000329      0.000137      0.000279
     -1.66831      5.97903      7.18649         0.000755     -0.001466      0.001758
      3.42486      1.20301      3.53953         0.000445     -0.000993      0.001386
      3.74995      0.87675      6.55922         0.000531     -0.000880     -0.000172
      4.57219      3.37960      6.98947        -0.000421     -0.000103     -0.000786
     -4.60120     -1.82223      8.15866        -0.000683      0.000854      0.000751
     -1.84711     -0.26546      8.21236        -0.000157      0.000225     -0.000133
     -1.84304     -0.32864     11.35479        -0.000133      0.000135     -0.001069
     -0.64107      5.02416      6.36312         0.000233     -0.000724      0.000004
     -0.57125      1.95889      6.48206         0.003119     -0.001248      0.001313
     -0.52803      1.97648      3.33096         0.002950     -0.000054     -0.001739
      0.73866     -1.94637      8.23187         0.000354     -0.001123     -0.000531
      0.77247     -1.94681     11.44482         0.000431     -0.000149     -0.001039
      0.93455     -4.99797      8.32671         0.000420     -0.001214      0.001114
      2.13160      0.28365      3.34791        -0.000448      0.000910     -0.001376
      4.98113      1.87645      6.45589         0.000329     -0.000554      0.000451
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30199478 eV

  ML energy  without entropy=     -320.30199478  ML energy(sigma->0) =     -320.30199478

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.00561394 E(eV): -.32030199E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1756  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59881   -14.36731   -11.81568    -0.20917    -0.29371     0.05668
  in kB     -27.07969   -28.61003   -23.52890    -0.41653    -0.58487     0.11287
  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.   -27.079     -28.610     -23.529      -0.417      -0.585       0.113
  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)
 -----------------------------------------------------------------------------------
      2.16144      0.27455      6.58455         0.000244      0.000042      0.000987
     -4.33915      2.20453      9.07600        -0.002496     -0.000121      0.001086
      0.82085     -1.55216      4.81410        -0.004925      0.004059     -0.000164
     -0.13743     -1.09796      5.10978        -0.000994      0.001307      0.000279
      0.77291     -1.98327      3.80472        -0.001590      0.001264     -0.000140
      1.13428     -2.32193      5.53006        -0.001366      0.000695     -0.000307
     -5.06436     -1.74637      9.71432        -0.000789      0.000705      0.000307
     -4.19796     -3.36174      7.80682        -0.000313      0.000573      0.000391
     -3.33243     -0.84791      7.91144        -0.000280      0.000310      0.000415
     -1.68018      0.11087      9.79364        -0.000446      0.001356     -0.000313
     -1.71935      1.33561      2.45041        -0.000373      0.000403      0.001479
     -1.66245      1.07727      7.32130         0.000060     -0.000890     -0.001596
     -0.94090      1.83140      4.89136         0.006310     -0.002696     -0.000119
     -0.79218      3.51733      6.93278        -0.000141     -0.000650     -0.000980
     -0.74044     -1.38264      7.79007        -0.000114     -0.000381      0.001064
     -0.51121     -1.06568     11.92438         0.000068     -0.000062     -0.001300
     -4.56865      1.42574      9.88683        -0.000828     -0.000661      0.001607
      0.77111     -3.50295      7.72309        -0.000652     -0.000874      0.000457
      0.88437      5.52157      6.59496         0.000303     -0.000480     -0.001028
      0.82598      1.13995      3.00196         0.001508      0.001364     -0.005920
      0.89001     -1.86634      9.83989         0.001849      0.000128     -0.000463
      0.93377      1.47718      6.74063         0.001283      0.000509      0.005442
      1.57058     -4.92108      9.81464         0.000877     -0.000716      0.000423
      1.92303     -1.12371      7.54574        -0.000020     -0.001689     -0.001923
      1.85997     -0.48695      4.84444        -0.004446      0.003280     -0.000187
     -2.11048      1.01087     12.23186        -0.000061     -0.000557      0.000301
     -5.83172     -1.31845      7.22354        -0.000328      0.000134      0.000276
     -1.66826      5.97894      7.18660         0.000752     -0.001457      0.001746
      3.42489      1.20294      3.53962         0.000440     -0.000983      0.001376
      3.74998      0.87670      6.55921         0.000528     -0.000876     -0.000166
      4.57217      3.37959      6.98943        -0.000421     -0.000103     -0.000781
     -4.60123     -1.82220      8.15869        -0.000682      0.000849      0.000747
     -1.84712     -0.26545      8.21236        -0.000158      0.000221     -0.000132
     -1.84304     -0.32864     11.35476        -0.000134      0.000132     -0.001066
     -0.64106      5.02414      6.36312         0.000228     -0.000721      0.000002
     -0.57114      1.95884      6.48211         0.003101     -0.001240      0.001300
     -0.52793      1.97647      3.33090         0.002934     -0.000051     -0.001727
      0.73867     -1.94641      8.23186         0.000347     -0.001119     -0.000528
      0.77249     -1.94682     11.44479         0.000426     -0.000150     -0.001035
      0.93457     -4.99802      8.32675         0.000415     -0.001208      0.001107
      2.13158      0.28368      3.34786        -0.000445      0.000904     -0.001365
      4.98114      1.87643      6.45591         0.000327     -0.000551      0.000450
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30201576 eV

  ML energy  without entropy=     -320.30201576  ML energy(sigma->0) =     -320.30201576

      MLFF:  cpu time      0.0120: real time      0.0123
     LOOP+:  cpu time      0.0120: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.00714618 E(eV): -.32030202E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1757  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59884   -14.36678   -11.81631    -0.21033    -0.29365     0.05649
  in kB     -27.07976   -28.60897   -23.53016    -0.41883    -0.58476     0.11249
  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.   -27.080     -28.609     -23.530      -0.419      -0.585       0.112
  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)
 -----------------------------------------------------------------------------------
      2.16145      0.27455      6.58459         0.000243      0.000044      0.000979
     -4.33936      2.20450      9.07608        -0.002479     -0.000110      0.001083
      0.82042     -1.55180      4.81408        -0.004877      0.004022     -0.000161
     -0.13778     -1.09748      5.10985        -0.000983      0.001293      0.000279
      0.77236     -1.98284      3.80467        -0.001577      0.001254     -0.000138
      1.13378     -2.32168      5.52996        -0.001351      0.000689     -0.000306
     -5.06440     -1.74632      9.71433        -0.000789      0.000698      0.000307
     -4.19799     -3.36170      7.80684        -0.000307      0.000572      0.000389
     -3.33244     -0.84789      7.91146        -0.000283      0.000313      0.000415
     -1.68021      0.11096      9.79362        -0.000444      0.001351     -0.000313
     -1.71938      1.33564      2.45050        -0.000368      0.000404      0.001467
     -1.66245      1.07722      7.32120         0.000065     -0.000888     -0.001590
     -0.94051      1.83122      4.89135         0.006268     -0.002674     -0.000119
     -0.79219      3.51729      6.93272        -0.000142     -0.000647     -0.000973
     -0.74044     -1.38266      7.79013        -0.000120     -0.000387      0.001060
     -0.51120     -1.06568     11.92431         0.000067     -0.000062     -0.001294
     -4.56870      1.42567      9.88692        -0.000824     -0.000630      0.001612
      0.77106     -3.50300      7.72312        -0.000643     -0.000869      0.000452
      0.88439      5.52154      6.59491         0.000301     -0.000480     -0.001028
      0.82607      1.14004      3.00159         0.001496      0.001353     -0.005877
      0.89013     -1.86633      9.83986         0.001838      0.000125     -0.000461
      0.93384      1.47721      6.74098         0.001276      0.000509      0.005399
      1.57063     -4.92112      9.81467         0.000870     -0.000712      0.000421
      1.92304     -1.12382      7.54562        -0.000028     -0.001674     -0.001912
      1.85969     -0.48674      4.84443        -0.004410      0.003257     -0.000185
     -2.11048      1.01084     12.23188        -0.000063     -0.000558      0.000300
     -5.83174     -1.31844      7.22356        -0.000327      0.000130      0.000273
     -1.66821      5.97885      7.18671         0.000750     -0.001448      0.001734
      3.42492      1.20288      3.53970         0.000434     -0.000972      0.001367
      3.75001      0.87664      6.55919         0.000526     -0.000873     -0.000160
      4.57215      3.37959      6.98938        -0.000420     -0.000102     -0.000776
     -4.60125     -1.82217      8.15871        -0.000680      0.000844      0.000743
     -1.84712     -0.26544      8.21235        -0.000159      0.000217     -0.000132
     -1.84304     -0.32863     11.35472        -0.000136      0.000130     -0.001063
     -0.64105      5.02411      6.36312         0.000223     -0.000718      0.000001
     -0.57103      1.95880      6.48216         0.003083     -0.001232      0.001286
     -0.52782      1.97647      3.33084         0.002918     -0.000049     -0.001715
      0.73869     -1.94644      8.23184         0.000341     -0.001115     -0.000526
      0.77250     -1.94682     11.44475         0.000421     -0.000152     -0.001031
      0.93458     -4.99806      8.32679         0.000410     -0.001202      0.001099
      2.13157      0.28372      3.34781        -0.000442      0.000899     -0.001353
      4.98116      1.87641      6.45592         0.000324     -0.000549      0.000449
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30203659 eV

  ML energy  without entropy=     -320.30203659  ML energy(sigma->0) =     -320.30203659

      MLFF:  cpu time      0.0142: real time      0.0183
     LOOP+:  cpu time      0.0142: real time      0.0183

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.00867815 E(eV): -.32030204E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1758  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59887   -14.36625   -11.81695    -0.21148    -0.29360     0.05630
  in kB     -27.07982   -28.60792   -23.53143    -0.42113    -0.58465     0.11212
  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.   -27.080     -28.608     -23.531      -0.421      -0.585       0.112
  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)
 -----------------------------------------------------------------------------------
      2.16145      0.27455      6.58463         0.000242      0.000047      0.000971
     -4.33956      2.20447      9.07616        -0.002462     -0.000098      0.001078
      0.81998     -1.55145      4.81406        -0.004830      0.003984     -0.000157
     -0.13814     -1.09701      5.10992        -0.000973      0.001280      0.000279
      0.77181     -1.98241      3.80462        -0.001563      0.001244     -0.000137
      1.13327     -2.32144      5.52987        -0.001335      0.000682     -0.000304
     -5.06445     -1.74627      9.71435        -0.000789      0.000691      0.000305
     -4.19801     -3.36167      7.80687        -0.000300      0.000571      0.000387
     -3.33246     -0.84788      7.91148        -0.000285      0.000316      0.000415
     -1.68024      0.11104      9.79360        -0.000441      0.001345     -0.000312
     -1.71940      1.33566      2.45060        -0.000364      0.000404      0.001456
     -1.66245      1.07717      7.32111         0.000070     -0.000887     -0.001585
     -0.94011      1.83105      4.89135         0.006225     -0.002652     -0.000120
     -0.79219      3.51726      6.93266        -0.000142     -0.000644     -0.000966
     -0.74044     -1.38267      7.79019        -0.000127     -0.000392      0.001057
     -0.51120     -1.06568     11.92423         0.000065     -0.000062     -0.001289
     -4.56875      1.42560      9.88700        -0.000820     -0.000601      0.001618
      0.77102     -3.50306      7.72315        -0.000635     -0.000863      0.000447
      0.88441      5.52151      6.59485         0.000298     -0.000480     -0.001028
      0.82617      1.14013      3.00121         0.001485      0.001341     -0.005833
      0.89024     -1.86632      9.83983         0.001826      0.000121     -0.000460
      0.93392      1.47724      6.74132         0.001269      0.000509      0.005355
      1.57069     -4.92116      9.81469         0.000862     -0.000708      0.000418
      1.92305     -1.12393      7.54551        -0.000036     -0.001658     -0.001900
      1.85940     -0.48654      4.84441        -0.004374      0.003234     -0.000182
     -2.11049      1.01081     12.23189        -0.000066     -0.000559      0.000299
     -5.83176     -1.31843      7.22357        -0.000326      0.000127      0.000270
     -1.66817      5.97876      7.18681         0.000747     -0.001439      0.001722
      3.42496      1.20281      3.53979         0.000429     -0.000961      0.001358
      3.75005      0.87659      6.55918         0.000524     -0.000869     -0.000154
      4.57212      3.37958      6.98933        -0.000420     -0.000102     -0.000772
     -4.60127     -1.82214      8.15874        -0.000678      0.000838      0.000739
     -1.84713     -0.26543      8.21235        -0.000161      0.000213     -0.000132
     -1.84305     -0.32863     11.35469        -0.000137      0.000127     -0.001060
     -0.64104      5.02409      6.36312         0.000218     -0.000715      0.000000
     -0.57092      1.95876      6.48221         0.003065     -0.001224      0.001273
     -0.52772      1.97647      3.33077         0.002901     -0.000046     -0.001703
      0.73870     -1.94648      8.23182         0.000334     -0.001110     -0.000524
      0.77252     -1.94683     11.44472         0.000416     -0.000154     -0.001027
      0.93460     -4.99810      8.32683         0.000405     -0.001195      0.001092
      2.13155      0.28375      3.34776        -0.000439      0.000894     -0.001342
      4.98117      1.87639      6.45594         0.000322     -0.000547      0.000448
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30205727 eV

  ML energy  without entropy=     -320.30205727  ML energy(sigma->0) =     -320.30205727

      MLFF:  cpu time      0.0190: real time      0.0192
     LOOP+:  cpu time      0.0190: real time      0.0192

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.01020984 E(eV): -.32030206E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1759  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59890   -14.36572   -11.81758    -0.21264    -0.29354     0.05612
  in kB     -27.07988   -28.60687   -23.53269    -0.42343    -0.58454     0.11175
  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.   -27.080     -28.607     -23.533      -0.424      -0.585       0.112
  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)
 -----------------------------------------------------------------------------------
      2.16146      0.27455      6.58466         0.000241      0.000049      0.000963
     -4.33977      2.20444      9.07625        -0.002445     -0.000086      0.001073
      0.81954     -1.55109      4.81404        -0.004782      0.003948     -0.000153
     -0.13849     -1.09654      5.10999        -0.000962      0.001266      0.000280
      0.77126     -1.98198      3.80457        -0.001549      0.001234     -0.000135
      1.13277     -2.32119      5.52977        -0.001320      0.000676     -0.000303
     -5.06449     -1.74623      9.71437        -0.000789      0.000684      0.000303
     -4.19803     -3.36163      7.80689        -0.000294      0.000569      0.000386
     -3.33247     -0.84786      7.91151        -0.000288      0.000320      0.000415
     -1.68026      0.11112      9.79359        -0.000439      0.001339     -0.000312
     -1.71943      1.33568      2.45069        -0.000359      0.000404      0.001445
     -1.66245      1.07712      7.32101         0.000074     -0.000886     -0.001579
     -0.93972      1.83088      4.89134         0.006183     -0.002630     -0.000120
     -0.79220      3.51722      6.93260        -0.000143     -0.000641     -0.000959
     -0.74044     -1.38269      7.79025        -0.000133     -0.000398      0.001053
     -0.51119     -1.06569     11.92415         0.000064     -0.000061     -0.001284
     -4.56879      1.42553      9.88709        -0.000816     -0.000572      0.001625
      0.77098     -3.50311      7.72318        -0.000626     -0.000858      0.000442
      0.88442      5.52149      6.59479         0.000297     -0.000480     -0.001027
      0.82626      1.14022      3.00084         0.001473      0.001329     -0.005789
      0.89036     -1.86631      9.83980         0.001814      0.000117     -0.000459
      0.93400      1.47727      6.74167         0.001262      0.000509      0.005312
      1.57075     -4.92121      9.81472         0.000855     -0.000705      0.000415
      1.92305     -1.12404      7.54539        -0.000044     -0.001643     -0.001888
      1.85912     -0.48633      4.84440        -0.004338      0.003212     -0.000180
     -2.11049      1.01078     12.23191        -0.000068     -0.000559      0.000298
     -5.83177     -1.31842      7.22359        -0.000325      0.000124      0.000268
     -1.66812      5.97867      7.18692         0.000744     -0.001429      0.001711
      3.42499      1.20275      3.53988         0.000423     -0.000951      0.001349
      3.75008      0.87654      6.55916         0.000522     -0.000866     -0.000149
      4.57210      3.37957      6.98928        -0.000419     -0.000101     -0.000767
     -4.60129     -1.82211      8.15876        -0.000677      0.000833      0.000735
     -1.84713     -0.26542      8.21234        -0.000162      0.000209     -0.000132
     -1.84305     -0.32862     11.35465        -0.000139      0.000124     -0.001057
     -0.64103      5.02406      6.36312         0.000213     -0.000712     -0.000000
     -0.57081      1.95871      6.48226         0.003046     -0.001215      0.001259
     -0.52762      1.97646      3.33071         0.002885     -0.000044     -0.001691
      0.73872     -1.94652      8.23180         0.000327     -0.001106     -0.000522
      0.77254     -1.94683     11.44468         0.000411     -0.000156     -0.001023
      0.93462     -4.99814      8.32686         0.000400     -0.001188      0.001084
      2.13154      0.28378      3.34771        -0.000436      0.000889     -0.001331
      4.98118      1.87637      6.45595         0.000320     -0.000544      0.000446
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30207780 eV

  ML energy  without entropy=     -320.30207780  ML energy(sigma->0) =     -320.30207780

      MLFF:  cpu time      0.0148: real time      0.0217
     LOOP+:  cpu time      0.0148: real time      0.0217

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.01174126 E(eV): -.32030208E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1760  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59893   -14.36520   -11.81822    -0.21379    -0.29349     0.05594
  in kB     -27.07994   -28.60583   -23.53396    -0.42572    -0.58443     0.11139
  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.   -27.080     -28.606     -23.534      -0.426      -0.584       0.111
  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)
 -----------------------------------------------------------------------------------
      2.16147      0.27455      6.58470         0.000239      0.000051      0.000955
     -4.33998      2.20442      9.07633        -0.002428     -0.000074      0.001068
      0.81911     -1.55074      4.81402        -0.004734      0.003911     -0.000149
     -0.13885     -1.09606      5.11006        -0.000952      0.001252      0.000280
      0.77071     -1.98155      3.80452        -0.001535      0.001223     -0.000134
      1.13227     -2.32094      5.52967        -0.001304      0.000669     -0.000301
     -5.06454     -1.74618      9.71439        -0.000789      0.000677      0.000300
     -4.19806     -3.36160      7.80691        -0.000287      0.000567      0.000384
     -3.33248     -0.84785      7.91153        -0.000290      0.000323      0.000415
     -1.68029      0.11120      9.79357        -0.000436      0.001334     -0.000311
     -1.71945      1.33570      2.45078        -0.000354      0.000404      0.001434
     -1.66245      1.07707      7.32092         0.000079     -0.000885     -0.001573
     -0.93932      1.83070      4.89134         0.006140     -0.002608     -0.000121
     -0.79221      3.51718      6.93253        -0.000144     -0.000638     -0.000952
     -0.74045     -1.38270      7.79032        -0.000139     -0.000403      0.001049
     -0.51119     -1.06569     11.92408         0.000063     -0.000061     -0.001278
     -4.56884      1.42546      9.88717        -0.000812     -0.000543      0.001631
      0.77093     -3.50316      7.72322        -0.000618     -0.000854      0.000438
      0.88444      5.52146      6.59473         0.000295     -0.000480     -0.001027
      0.82636      1.14031      3.00046         0.001462      0.001318     -0.005745
      0.89047     -1.86630      9.83978         0.001802      0.000113     -0.000457
      0.93408      1.47730      6.74202         0.001256      0.000509      0.005269
      1.57080     -4.92125      9.81475         0.000847     -0.000701      0.000412
      1.92306     -1.12415      7.54527        -0.000053     -0.001626     -0.001877
      1.85883     -0.48613      4.84439        -0.004302      0.003188     -0.000179
     -2.11049      1.01075     12.23193        -0.000071     -0.000560      0.000297
     -5.83179     -1.31841      7.22361        -0.000324      0.000121      0.000265
     -1.66808      5.97858      7.18703         0.000741     -0.001419      0.001700
      3.42502      1.20269      3.53996         0.000417     -0.000941      0.001339
      3.75011      0.87648      6.55915         0.000520     -0.000862     -0.000143
      4.57207      3.37957      6.98923        -0.000419     -0.000101     -0.000762
     -4.60132     -1.82208      8.15879        -0.000675      0.000828      0.000732
     -1.84713     -0.26541      8.21234        -0.000162      0.000206     -0.000132
     -1.84305     -0.32862     11.35462        -0.000141      0.000121     -0.001054
     -0.64102      5.02404      6.36312         0.000208     -0.000710     -0.000001
     -0.57070      1.95867      6.48231         0.003027     -0.001206      0.001245
     -0.52752      1.97646      3.33065         0.002868     -0.000041     -0.001680
      0.73873     -1.94656      8.23179         0.000320     -0.001102     -0.000520
      0.77255     -1.94684     11.44465         0.000407     -0.000158     -0.001018
      0.93463     -4.99818      8.32690         0.000396     -0.001181      0.001076
      2.13152      0.28381      3.34766        -0.000433      0.000883     -0.001320
      4.98119      1.87635      6.45597         0.000318     -0.000542      0.000445
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30209818 eV

  ML energy  without entropy=     -320.30209818  ML energy(sigma->0) =     -320.30209818

      MLFF:  cpu time      0.0165: real time      0.0167
     LOOP+:  cpu time      0.0165: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.01327241 E(eV): -.32030210E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1761  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59896   -14.36468   -11.81886    -0.21493    -0.29344     0.05576
  in kB     -27.07999   -28.60479   -23.53524    -0.42800    -0.58433     0.11103
  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.   -27.080     -28.605     -23.535      -0.428      -0.584       0.111
  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)
 -----------------------------------------------------------------------------------
      2.16148      0.27455      6.58474         0.000238      0.000054      0.000947
     -4.34019      2.20439      9.07642        -0.002411     -0.000064      0.001064
      0.81867     -1.55038      4.81400        -0.004687      0.003874     -0.000146
     -0.13920     -1.09559      5.11014        -0.000943      0.001239      0.000280
      0.77016     -1.98112      3.80447        -0.001521      0.001212     -0.000133
      1.13177     -2.32069      5.52957        -0.001289      0.000662     -0.000299
     -5.06458     -1.74613      9.71441        -0.000789      0.000670      0.000297
     -4.19808     -3.36156      7.80694        -0.000281      0.000565      0.000383
     -3.33250     -0.84783      7.91156        -0.000293      0.000326      0.000415
     -1.68032      0.11128      9.79355        -0.000434      0.001328     -0.000311
     -1.71948      1.33573      2.45088        -0.000349      0.000404      0.001424
     -1.66245      1.07702      7.32082         0.000084     -0.000884     -0.001567
     -0.93893      1.83053      4.89133         0.006097     -0.002585     -0.000121
     -0.79222      3.51714      6.93247        -0.000145     -0.000635     -0.000945
     -0.74045     -1.38272      7.79038        -0.000145     -0.000408      0.001045
     -0.51118     -1.06570     11.92400         0.000061     -0.000061     -0.001273
     -4.56889      1.42539      9.88726        -0.000807     -0.000513      0.001635
      0.77089     -3.50322      7.72325        -0.000609     -0.000849      0.000433
      0.88446      5.52143      6.59467         0.000294     -0.000479     -0.001026
      0.82646      1.14040      3.00009         0.001451      0.001306     -0.005701
      0.89059     -1.86629      9.83975         0.001790      0.000109     -0.000455
      0.93416      1.47733      6.74236         0.001250      0.000509      0.005226
      1.57086     -4.92129      9.81477         0.000839     -0.000698      0.000409
      1.92306     -1.12426      7.54515        -0.000061     -0.001610     -0.001865
      1.85854     -0.48592      4.84438        -0.004266      0.003165     -0.000177
     -2.11049      1.01072     12.23195        -0.000074     -0.000560      0.000297
     -5.83181     -1.31840      7.22363        -0.000323      0.000118      0.000262
     -1.66803      5.97849      7.18714         0.000737     -0.001409      0.001690
      3.42505      1.20262      3.54005         0.000411     -0.000930      0.001330
      3.75014      0.87643      6.55913         0.000518     -0.000858     -0.000138
      4.57205      3.37956      6.98918        -0.000418     -0.000100     -0.000758
     -4.60134     -1.82205      8.15882        -0.000674      0.000822      0.000729
     -1.84714     -0.26540      8.21234        -0.000163      0.000202     -0.000132
     -1.84305     -0.32861     11.35458        -0.000143      0.000117     -0.001051
     -0.64102      5.02402      6.36312         0.000203     -0.000707     -0.000002
     -0.57059      1.95862      6.48236         0.003009     -0.001197      0.001232
     -0.52741      1.97646      3.33059         0.002851     -0.000038     -0.001668
      0.73875     -1.94660      8.23177         0.000312     -0.001098     -0.000519
      0.77257     -1.94684     11.44461         0.000402     -0.000160     -0.001014
      0.93465     -4.99823      8.32694         0.000392     -0.001175      0.001069
      2.13150      0.28385      3.34761        -0.000429      0.000877     -0.001309
      4.98120      1.87633      6.45598         0.000315     -0.000539      0.000443
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30211841 eV

  ML energy  without entropy=     -320.30211841  ML energy(sigma->0) =     -320.30211841

      MLFF:  cpu time      0.0165: real time      0.0167
     LOOP+:  cpu time      0.0165: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.01480329 E(eV): -.32030212E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1762  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59899   -14.36417   -11.81950    -0.21608    -0.29338     0.05558
  in kB     -27.08005   -28.60378   -23.53652    -0.43028    -0.58422     0.11068
  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.   -27.080     -28.604     -23.536      -0.430      -0.584       0.111
  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)
 -----------------------------------------------------------------------------------
      2.16149      0.27455      6.58477         0.000236      0.000056      0.000939
     -4.34040      2.20437      9.07650        -0.002395     -0.000055      0.001062
      0.81824     -1.55003      4.81399        -0.004639      0.003839     -0.000143
     -0.13955     -1.09512      5.11022        -0.000934      0.001226      0.000280
      0.76961     -1.98069      3.80442        -0.001507      0.001201     -0.000132
      1.13127     -2.32044      5.52947        -0.001274      0.000655     -0.000296
     -5.06463     -1.74609      9.71443        -0.000789      0.000663      0.000293
     -4.19811     -3.36153      7.80696        -0.000275      0.000562      0.000381
     -3.33251     -0.84782      7.91158        -0.000295      0.000329      0.000416
     -1.68034      0.11136      9.79353        -0.000431      0.001322     -0.000310
     -1.71950      1.33575      2.45097        -0.000343      0.000404      0.001413
     -1.66245      1.07697      7.32073         0.000088     -0.000884     -0.001560
     -0.93853      1.83036      4.89132         0.006053     -0.002563     -0.000122
     -0.79222      3.51710      6.93241        -0.000146     -0.000632     -0.000938
     -0.74045     -1.38274      7.79045        -0.000151     -0.000414      0.001041
     -0.51118     -1.06570     11.92392         0.000060     -0.000062     -0.001267
     -4.56894      1.42532      9.88735        -0.000802     -0.000483      0.001638
      0.77085     -3.50327      7.72328        -0.000601     -0.000844      0.000428
      0.88448      5.52140      6.59461         0.000293     -0.000478     -0.001026
      0.82655      1.14048      2.99971         0.001440      0.001294     -0.005657
      0.89070     -1.86628      9.83972         0.001778      0.000106     -0.000453
      0.93424      1.47736      6.74271         0.001244      0.000508      0.005182
      1.57092     -4.92134      9.81480         0.000831     -0.000694      0.000406
      1.92307     -1.12436      7.54503        -0.000070     -0.001593     -0.001853
      1.85826     -0.48571      4.84436        -0.004230      0.003142     -0.000175
     -2.11049      1.01068     12.23197        -0.000077     -0.000560      0.000296
     -5.83183     -1.31839      7.22364        -0.000322      0.000113      0.000259
     -1.66798      5.97839      7.18725         0.000733     -0.001397      0.001680
      3.42508      1.20256      3.54014         0.000405     -0.000920      0.001321
      3.75017      0.87638      6.55912         0.000516     -0.000855     -0.000133
      4.57202      3.37956      6.98914        -0.000417     -0.000100     -0.000753
     -4.60136     -1.82202      8.15884        -0.000672      0.000818      0.000726
     -1.84714     -0.26539      8.21233        -0.000164      0.000199     -0.000132
     -1.84306     -0.32861     11.35455        -0.000144      0.000114     -0.001049
     -0.64101      5.02399      6.36312         0.000199     -0.000705     -0.000003
     -0.57048      1.95858      6.48241         0.002990     -0.001188      0.001218
     -0.52731      1.97645      3.33053         0.002834     -0.000035     -0.001656
      0.73876     -1.94664      8.23175         0.000304     -0.001093     -0.000517
      0.77259     -1.94685     11.44458         0.000397     -0.000162     -0.001009
      0.93466     -4.99827      8.32698         0.000388     -0.001168      0.001061
      2.13149      0.28388      3.34756        -0.000426      0.000871     -0.001299
      4.98122      1.87631      6.45600         0.000312     -0.000536      0.000441
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30213849 eV

  ML energy  without entropy=     -320.30213849  ML energy(sigma->0) =     -320.30213849

      MLFF:  cpu time      0.0105: real time      0.0615
     LOOP+:  cpu time      0.0105: real time      0.0615

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.01633389 E(eV): -.32030214E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1763  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59901   -14.36366   -11.82015    -0.21722    -0.29333     0.05541
  in kB     -27.08011   -28.60276   -23.53780    -0.43255    -0.58412     0.11034
  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.   -27.080     -28.603     -23.538      -0.433      -0.584       0.110
  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)
 -----------------------------------------------------------------------------------
      2.16150      0.27455      6.58481         0.000234      0.000059      0.000931
     -4.34061      2.20434      9.07659        -0.002378     -0.000047      0.001060
      0.81780     -1.54967      4.81397        -0.004591      0.003802     -0.000140
     -0.13990     -1.09466      5.11029        -0.000925      0.001213      0.000280
      0.76906     -1.98025      3.80438        -0.001492      0.001190     -0.000130
      1.13077     -2.32020      5.52937        -0.001259      0.000648     -0.000294
     -5.06467     -1.74604      9.71445        -0.000789      0.000656      0.000290
     -4.19813     -3.36149      7.80699        -0.000268      0.000558      0.000380
     -3.33252     -0.84780      7.91161        -0.000298      0.000332      0.000416
     -1.68037      0.11145      9.79351        -0.000428      0.001316     -0.000309
     -1.71953      1.33577      2.45106        -0.000338      0.000404      0.001403
     -1.66245      1.07692      7.32063         0.000092     -0.000883     -0.001554
     -0.93814      1.83018      4.89132         0.006010     -0.002540     -0.000123
     -0.79223      3.51706      6.93235        -0.000147     -0.000629     -0.000931
     -0.74045     -1.38276      7.79051        -0.000156     -0.000419      0.001037
     -0.51117     -1.06570     11.92384         0.000059     -0.000062     -0.001262
     -4.56899      1.42526      9.88744        -0.000796     -0.000452      0.001641
      0.77080     -3.50332      7.72331        -0.000592     -0.000839      0.000423
      0.88450      5.52138      6.59455         0.000291     -0.000478     -0.001025
      0.82665      1.14057      2.99934         0.001429      0.001282     -0.005613
      0.89082     -1.86627      9.83969         0.001766      0.000102     -0.000451
      0.93432      1.47739      6.74306         0.001239      0.000508      0.005139
      1.57098     -4.92138      9.81483         0.000823     -0.000691      0.000403
      1.92307     -1.12447      7.54491        -0.000078     -0.001577     -0.001840
      1.85797     -0.48551      4.84435        -0.004193      0.003119     -0.000174
     -2.11049      1.01065     12.23198        -0.000080     -0.000560      0.000296
     -5.83185     -1.31838      7.22366        -0.000321      0.000110      0.000256
     -1.66794      5.97830      7.18736         0.000729     -0.001386      0.001670
      3.42511      1.20249      3.54022         0.000398     -0.000910      0.001312
      3.75021      0.87632      6.55910         0.000515     -0.000851     -0.000128
      4.57200      3.37955      6.98909        -0.000417     -0.000101     -0.000748
     -4.60139     -1.82199      8.15887        -0.000670      0.000813      0.000722
     -1.84715     -0.26538      8.21233        -0.000165      0.000196     -0.000132
     -1.84306     -0.32860     11.35451        -0.000146      0.000111     -0.001046
     -0.64100      5.02397      6.36313         0.000194     -0.000703     -0.000004
     -0.57037      1.95854      6.48246         0.002971     -0.001179      0.001203
     -0.52720      1.97645      3.33047         0.002816     -0.000032     -0.001644
      0.73878     -1.94667      8.23173         0.000296     -0.001089     -0.000515
      0.77260     -1.94685     11.44454         0.000392     -0.000164     -0.001004
      0.93468     -4.99831      8.32702         0.000384     -0.001161      0.001053
      2.13147      0.28391      3.34751        -0.000422      0.000864     -0.001289
      4.98123      1.87629      6.45601         0.000310     -0.000533      0.000440
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30215842 eV

  ML energy  without entropy=     -320.30215842  ML energy(sigma->0) =     -320.30215842

      MLFF:  cpu time      0.0114: real time      0.0118
     LOOP+:  cpu time      0.0114: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.01786423 E(eV): -.32030216E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1764  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59902   -14.36312   -11.82079    -0.21838    -0.29328     0.05524
  in kB     -27.08012   -28.60169   -23.53909    -0.43486    -0.58401     0.10999
  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.   -27.080     -28.602     -23.539      -0.435      -0.584       0.110
  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)
 -----------------------------------------------------------------------------------
      2.16151      0.27455      6.58485         0.000232      0.000062      0.000923
     -4.34082      2.20432      9.07667        -0.002361     -0.000037      0.001056
      0.81737     -1.54932      4.81395        -0.004544      0.003764     -0.000137
     -0.14025     -1.09419      5.11037        -0.000915      0.001200      0.000280
      0.76851     -1.97982      3.80433        -0.001481      0.001184     -0.000127
      1.13028     -2.31995      5.52927        -0.001244      0.000642     -0.000292
     -5.06472     -1.74599      9.71447        -0.000789      0.000649      0.000287
     -4.19815     -3.36146      7.80701        -0.000262      0.000555      0.000379
     -3.33254     -0.84779      7.91163        -0.000301      0.000336      0.000416
     -1.68040      0.11153      9.79349        -0.000425      0.001310     -0.000308
     -1.71955      1.33579      2.45116        -0.000332      0.000404      0.001392
     -1.66245      1.07687      7.32054         0.000097     -0.000883     -0.001547
     -0.93774      1.83001      4.89131         0.005966     -0.002518     -0.000124
     -0.79224      3.51702      6.93228        -0.000148     -0.000626     -0.000924
     -0.74045     -1.38278      7.79057        -0.000162     -0.000425      0.001033
     -0.51117     -1.06571     11.92376         0.000058     -0.000062     -0.001256
     -4.56904      1.42519      9.88753        -0.000791     -0.000423      0.001644
      0.77076     -3.50338      7.72334        -0.000583     -0.000835      0.000418
      0.88452      5.52135      6.59449         0.000289     -0.000477     -0.001024
      0.82674      1.14066      2.99896         0.001418      0.001270     -0.005568
      0.89093     -1.86626      9.83967         0.001754      0.000099     -0.000448
      0.93440      1.47742      6.74340         0.001233      0.000508      0.005095
      1.57103     -4.92143      9.81485         0.000815     -0.000687      0.000400
      1.92307     -1.12458      7.54479        -0.000083     -0.001564     -0.001829
      1.85769     -0.48530      4.84434        -0.004157      0.003096     -0.000173
     -2.11049      1.01062     12.23200        -0.000083     -0.000560      0.000295
     -5.83187     -1.31837      7.22368        -0.000320      0.000107      0.000253
     -1.66789      5.97821      7.18747         0.000726     -0.001374      0.001661
      3.42514      1.20243      3.54031         0.000392     -0.000900      0.001303
      3.75024      0.87627      6.55909         0.000513     -0.000847     -0.000122
      4.57197      3.37954      6.98904        -0.000416     -0.000101     -0.000744
     -4.60141     -1.82196      8.15890        -0.000668      0.000808      0.000719
     -1.84715     -0.26537      8.21232        -0.000165      0.000193     -0.000132
     -1.84306     -0.32860     11.35447        -0.000147      0.000108     -0.001043
     -0.64099      5.02394      6.36313         0.000190     -0.000701     -0.000005
     -0.57026      1.95849      6.48250         0.002952     -0.001170      0.001189
     -0.52710      1.97645      3.33040         0.002799     -0.000029     -0.001631
      0.73879     -1.94671      8.23171         0.000288     -0.001085     -0.000513
      0.77262     -1.94686     11.44450         0.000387     -0.000165     -0.001000
      0.93470     -4.99836      8.32706         0.000381     -0.001153      0.001045
      2.13146      0.28395      3.34746        -0.000419      0.000858     -0.001279
      4.98124      1.87627      6.45603         0.000308     -0.000530      0.000438
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30217820 eV

  ML energy  without entropy=     -320.30217820  ML energy(sigma->0) =     -320.30217820

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.01939429 E(eV): -.32030218E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1765  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59905   -14.36261   -11.82144    -0.21951    -0.29323     0.05507
  in kB     -27.08018   -28.60067   -23.54037    -0.43712    -0.58391     0.10966
  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.   -27.080     -28.601     -23.540      -0.437      -0.584       0.110
  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)
 -----------------------------------------------------------------------------------
      2.16152      0.27455      6.58489         0.000230      0.000065      0.000915
     -4.34103      2.20429      9.07676        -0.002343     -0.000026      0.001051
      0.81694     -1.54896      4.81393        -0.004497      0.003728     -0.000133
     -0.14061     -1.09372      5.11045        -0.000906      0.001186      0.000279
      0.76796     -1.97939      3.80428        -0.001466      0.001172     -0.000126
      1.12978     -2.31970      5.52917        -0.001230      0.000636     -0.000290
     -5.06477     -1.74595      9.71449        -0.000789      0.000642      0.000285
     -4.19817     -3.36142      7.80703        -0.000255      0.000551      0.000377
     -3.33255     -0.84777      7.91165        -0.000303      0.000339      0.000416
     -1.68042      0.11161      9.79348        -0.000422      0.001304     -0.000307
     -1.71958      1.33582      2.45125        -0.000327      0.000404      0.001381
     -1.66245      1.07681      7.32044         0.000101     -0.000882     -0.001540
     -0.93734      1.82984      4.89131         0.005922     -0.002495     -0.000124
     -0.79225      3.51698      6.93222        -0.000149     -0.000622     -0.000917
     -0.74046     -1.38279      7.79064        -0.000167     -0.000430      0.001028
     -0.51116     -1.06571     11.92368         0.000057     -0.000062     -0.001250
     -4.56909      1.42513      9.88762        -0.000786     -0.000396      0.001650
      0.77072     -3.50343      7.72337        -0.000574     -0.000830      0.000413
      0.88454      5.52132      6.59443         0.000287     -0.000477     -0.001023
      0.82684      1.14075      2.99858         0.001407      0.001258     -0.005523
      0.89105     -1.86625      9.83964         0.001741      0.000095     -0.000446
      0.93448      1.47745      6.74375         0.001227      0.000508      0.005051
      1.57109     -4.92147      9.81488         0.000807     -0.000684      0.000398
      1.92308     -1.12469      7.54467        -0.000091     -0.001547     -0.001816
      1.85740     -0.48509      4.84433        -0.004120      0.003072     -0.000172
     -2.11049      1.01059     12.23202        -0.000086     -0.000561      0.000295
     -5.83189     -1.31836      7.22370        -0.000319      0.000104      0.000250
     -1.66784      5.97812      7.18758         0.000722     -0.001363      0.001651
      3.42517      1.20236      3.54040         0.000386     -0.000889      0.001294
      3.75027      0.87621      6.55907         0.000511     -0.000843     -0.000117
      4.57195      3.37954      6.98899        -0.000415     -0.000102     -0.000739
     -4.60143     -1.82193      8.15892        -0.000666      0.000803      0.000715
     -1.84716     -0.26537      8.21232        -0.000166      0.000190     -0.000132
     -1.84307     -0.32859     11.35444        -0.000148      0.000105     -0.001040
     -0.64098      5.02392      6.36313         0.000186     -0.000698     -0.000007
     -0.57015      1.95845      6.48255         0.002933     -0.001161      0.001175
     -0.52700      1.97645      3.33034         0.002781     -0.000025     -0.001619
      0.73881     -1.94675      8.23169         0.000279     -0.001080     -0.000511
      0.77263     -1.94686     11.44447         0.000382     -0.000167     -0.000995
      0.93471     -4.99840      8.32710         0.000377     -0.001146      0.001037
      2.13144      0.28398      3.34741        -0.000415      0.000852     -0.001268
      4.98125      1.87625      6.45605         0.000305     -0.000527      0.000435
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30219783 eV

  ML energy  without entropy=     -320.30219783  ML energy(sigma->0) =     -320.30219783

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.02092410 E(eV): -.32030220E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1766  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59908   -14.36211   -11.82209    -0.22064    -0.29319     0.05490
  in kB     -27.08024   -28.59968   -23.54166    -0.43937    -0.58383     0.10933
  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.   -27.080     -28.600     -23.542      -0.439      -0.584       0.109
  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)
 -----------------------------------------------------------------------------------
      2.16153      0.27455      6.58492         0.000228      0.000068      0.000907
     -4.34124      2.20427      9.07685        -0.002326     -0.000015      0.001045
      0.81650     -1.54861      4.81392        -0.004451      0.003692     -0.000128
     -0.14096     -1.09326      5.11053        -0.000896      0.001175      0.000280
      0.76741     -1.97896      3.80423        -0.001451      0.001160     -0.000126
      1.12929     -2.31946      5.52907        -0.001215      0.000629     -0.000288
     -5.06481     -1.74590      9.71451        -0.000789      0.000635      0.000283
     -4.19820     -3.36139      7.80706        -0.000249      0.000548      0.000376
     -3.33257     -0.84775      7.91168        -0.000306      0.000342      0.000417
     -1.68045      0.11169      9.79346        -0.000419      0.001297     -0.000306
     -1.71960      1.33584      2.45135        -0.000322      0.000404      0.001370
     -1.66245      1.07676      7.32034         0.000106     -0.000881     -0.001533
     -0.93694      1.82966      4.89130         0.005878     -0.002472     -0.000125
     -0.79226      3.51694      6.93216        -0.000149     -0.000621     -0.000911
     -0.74046     -1.38281      7.79070        -0.000173     -0.000436      0.001024
     -0.51116     -1.06572     11.92360         0.000055     -0.000062     -0.001244
     -4.56914      1.42507      9.88771        -0.000782     -0.000370      0.001655
      0.77067     -3.50349      7.72340        -0.000565     -0.000825      0.000408
      0.88456      5.52129      6.59437         0.000284     -0.000477     -0.001022
      0.82694      1.14084      2.99821         0.001396      0.001246     -0.005478
      0.89116     -1.86624      9.83961         0.001729      0.000092     -0.000444
      0.93456      1.47748      6.74410         0.001220      0.000508      0.005007
      1.57115     -4.92151      9.81491         0.000799     -0.000680      0.000395
      1.92308     -1.12480      7.54455        -0.000100     -0.001531     -0.001803
      1.85712     -0.48488      4.84432        -0.004083      0.003049     -0.000171
     -2.11049      1.01055     12.23204        -0.000089     -0.000561      0.000294
     -5.83191     -1.31835      7.22372        -0.000318      0.000101      0.000247
     -1.66780      5.97803      7.18769         0.000718     -0.001352      0.001641
      3.42520      1.20230      3.54048         0.000380     -0.000879      0.001285
      3.75030      0.87616      6.55906         0.000510     -0.000839     -0.000112
      4.57192      3.37953      6.98894        -0.000415     -0.000103     -0.000734
     -4.60146     -1.82190      8.15895        -0.000664      0.000798      0.000711
     -1.84716     -0.26536      8.21232        -0.000167      0.000187     -0.000132
     -1.84307     -0.32859     11.35440        -0.000149      0.000103     -0.001037
     -0.64097      5.02389      6.36313         0.000182     -0.000696     -0.000009
     -0.57004      1.95840      6.48260         0.002914     -0.001152      0.001161
     -0.52689      1.97644      3.33028         0.002763     -0.000022     -0.001607
      0.73882     -1.94679      8.23168         0.000271     -0.001076     -0.000509
      0.77265     -1.94687     11.44443         0.000378     -0.000168     -0.000990
      0.93473     -4.99844      8.32714         0.000373     -0.001139      0.001030
      2.13143      0.28401      3.34736        -0.000412      0.000845     -0.001258
      4.98126      1.87623      6.45606         0.000303     -0.000524      0.000433
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30221730 eV

  ML energy  without entropy=     -320.30221730  ML energy(sigma->0) =     -320.30221730

      MLFF:  cpu time      0.0110: real time      0.0121
     LOOP+:  cpu time      0.0110: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.02245363 E(eV): -.32030222E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1767  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59911   -14.36160   -11.82274    -0.22177    -0.29314     0.05474
  in kB     -27.08030   -28.59867   -23.54295    -0.44162    -0.58374     0.10900
  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.   -27.080     -28.599     -23.543      -0.442      -0.584       0.109
  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)
 -----------------------------------------------------------------------------------
      2.16154      0.27455      6.58496         0.000226      0.000071      0.000898
     -4.34145      2.20425      9.07693        -0.002308     -0.000005      0.001040
      0.81607     -1.54825      4.81390        -0.004405      0.003656     -0.000124
     -0.14131     -1.09279      5.11061        -0.000885      0.001162      0.000279
      0.76686     -1.97852      3.80418        -0.001436      0.001149     -0.000125
      1.12880     -2.31921      5.52897        -0.001201      0.000623     -0.000286
     -5.06486     -1.74585      9.71453        -0.000789      0.000628      0.000282
     -4.19822     -3.36135      7.80708        -0.000243      0.000544      0.000375
     -3.33258     -0.84774      7.91170        -0.000308      0.000345      0.000417
     -1.68048      0.11178      9.79344        -0.000416      0.001291     -0.000305
     -1.71963      1.33586      2.45144        -0.000317      0.000404      0.001359
     -1.66244      1.07671      7.32024         0.000111     -0.000880     -0.001526
     -0.93655      1.82949      4.89129         0.005833     -0.002449     -0.000125
     -0.79226      3.51690      6.93210        -0.000150     -0.000617     -0.000904
     -0.74046     -1.38283      7.79077        -0.000178     -0.000441      0.001020
     -0.51115     -1.06572     11.92352         0.000054     -0.000062     -0.001238
     -4.56919      1.42501      9.88780        -0.000776     -0.000343      0.001659
      0.77063     -3.50354      7.72343        -0.000557     -0.000820      0.000402
      0.88458      5.52127      6.59431         0.000281     -0.000477     -0.001021
      0.82703      1.14093      2.99783         0.001385      0.001235     -0.005433
      0.89128     -1.86623      9.83958         0.001716      0.000089     -0.000442
      0.93464      1.47751      6.74445         0.001214      0.000508      0.004963
      1.57120     -4.92156      9.81493         0.000791     -0.000677      0.000393
      1.92308     -1.12491      7.54443        -0.000108     -0.001514     -0.001791
      1.85683     -0.48468      4.84430        -0.004047      0.003026     -0.000170
     -2.11050      1.01052     12.23206        -0.000091     -0.000562      0.000293
     -5.83193     -1.31834      7.22373        -0.000317      0.000098      0.000244
     -1.66775      5.97793      7.18780         0.000715     -0.001341      0.001630
      3.42523      1.20224      3.54057         0.000375     -0.000868      0.001276
      3.75034      0.87610      6.55905         0.000508     -0.000836     -0.000107
      4.57190      3.37953      6.98889        -0.000414     -0.000105     -0.000729
     -4.60148     -1.82187      8.15898        -0.000661      0.000793      0.000706
     -1.84717     -0.26535      8.21231        -0.000167      0.000184     -0.000132
     -1.84308     -0.32858     11.35436        -0.000150      0.000101     -0.001034
     -0.64096      5.02387      6.36313         0.000178     -0.000693     -0.000010
     -0.56993      1.95836      6.48265         0.002896     -0.001144      0.001147
     -0.52679      1.97644      3.33022         0.002746     -0.000019     -0.001595
      0.73884     -1.94683      8.23166         0.000262     -0.001071     -0.000507
      0.77267     -1.94687     11.44440         0.000373     -0.000170     -0.000985
      0.93474     -4.99848      8.32718         0.000369     -0.001132      0.001022
      2.13141      0.28405      3.34731        -0.000409      0.000839     -0.001247
      4.98127      1.87621      6.45608         0.000302     -0.000521      0.000431
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30223662 eV

  ML energy  without entropy=     -320.30223662  ML energy(sigma->0) =     -320.30223662

      MLFF:  cpu time      0.0112: real time      0.0116
     LOOP+:  cpu time      0.0112: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.02398289 E(eV): -.32030224E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1768  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59917   -14.36111   -11.82339    -0.22291    -0.29310     0.05457
  in kB     -27.08041   -28.59768   -23.54425    -0.44389    -0.58365     0.10867
  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.   -27.080     -28.598     -23.544      -0.444      -0.584       0.109
  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)
 -----------------------------------------------------------------------------------
      2.16155      0.27455      6.58500         0.000225      0.000074      0.000890
     -4.34166      2.20423      9.07702        -0.002291      0.000004      0.001036
      0.81564     -1.54790      4.81388        -0.004360      0.003621     -0.000121
     -0.14166     -1.09233      5.11069        -0.000875      0.001148      0.000278
      0.76631     -1.97809      3.80413        -0.001424      0.001135     -0.000124
      1.12831     -2.31896      5.52887        -0.001187      0.000617     -0.000283
     -5.06491     -1.74581      9.71455        -0.000788      0.000621      0.000281
     -4.19824     -3.36132      7.80711        -0.000237      0.000542      0.000374
     -3.33260     -0.84772      7.91173        -0.000311      0.000348      0.000417
     -1.68050      0.11186      9.79342        -0.000412      0.001285     -0.000304
     -1.71965      1.33589      2.45153        -0.000312      0.000404      0.001348
     -1.66244      1.07666      7.32014         0.000116     -0.000878     -0.001519
     -0.93615      1.82932      4.89129         0.005789     -0.002426     -0.000126
     -0.79227      3.51686      6.93203        -0.000151     -0.000612     -0.000897
     -0.74047     -1.38285      7.79084        -0.000184     -0.000446      0.001015
     -0.51115     -1.06573     11.92344         0.000053     -0.000063     -0.001232
     -4.56924      1.42495      9.88789        -0.000771     -0.000315      0.001662
      0.77059     -3.50360      7.72346        -0.000548     -0.000815      0.000397
      0.88460      5.52124      6.59424         0.000278     -0.000477     -0.001020
      0.82713      1.14102      2.99745         0.001373      0.001223     -0.005388
      0.89140     -1.86622      9.83955         0.001703      0.000085     -0.000440
      0.93472      1.47754      6.74480         0.001207      0.000509      0.004918
      1.57126     -4.92160      9.81496         0.000784     -0.000673      0.000390
      1.92309     -1.12502      7.54431        -0.000116     -0.001498     -0.001778
      1.85654     -0.48447      4.84429        -0.004010      0.003002     -0.000168
     -2.11050      1.01049     12.23208        -0.000090     -0.000560      0.000293
     -5.83195     -1.31833      7.22375        -0.000316      0.000095      0.000241
     -1.66770      5.97784      7.18791         0.000711     -0.001331      0.001618
      3.42526      1.20217      3.54066         0.000369     -0.000857      0.001267
      3.75037      0.87605      6.55903         0.000506     -0.000832     -0.000102
      4.57187      3.37952      6.98884        -0.000413     -0.000106     -0.000724
     -4.60150     -1.82184      8.15900        -0.000659      0.000788      0.000701
     -1.84717     -0.26534      8.21231        -0.000168      0.000180     -0.000131
     -1.84308     -0.32858     11.35433        -0.000150      0.000099     -0.001031
     -0.64095      5.02384      6.36313         0.000173     -0.000690     -0.000012
     -0.56982      1.95831      6.48270         0.002877     -0.001136      0.001132
     -0.52668      1.97644      3.33015         0.002728     -0.000016     -0.001583
      0.73885     -1.94687      8.23164         0.000254     -0.001067     -0.000504
      0.77268     -1.94688     11.44436         0.000368     -0.000171     -0.000980
      0.93476     -4.99853      8.32722         0.000365     -0.001125      0.001014
      2.13139      0.28408      3.34726        -0.000406      0.000833     -0.001236
      4.98129      1.87619      6.45609         0.000300     -0.000517      0.000429
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30225579 eV

  ML energy  without entropy=     -320.30225579  ML energy(sigma->0) =     -320.30225579

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.02551188 E(eV): -.32030226E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1769  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59920   -14.36061   -11.82404    -0.22404    -0.29305     0.05441
  in kB     -27.08047   -28.59669   -23.54555    -0.44613    -0.58356     0.10836
  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.   -27.080     -28.597     -23.545      -0.446      -0.584       0.108
  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)
 -----------------------------------------------------------------------------------
      2.16155      0.27455      6.58504         0.000223      0.000077      0.000881
     -4.34187      2.20421      9.07711        -0.002274      0.000012      0.001033
      0.81521     -1.54755      4.81387        -0.004314      0.003584     -0.000119
     -0.14200     -1.09186      5.11077        -0.000865      0.001135      0.000277
      0.76576     -1.97766      3.80408        -0.001409      0.001125     -0.000121
      1.12782     -2.31872      5.52877        -0.001173      0.000611     -0.000281
     -5.06495     -1.74576      9.71456        -0.000788      0.000615      0.000280
     -4.19826     -3.36128      7.80713        -0.000230      0.000539      0.000372
     -3.33261     -0.84770      7.91176        -0.000313      0.000351      0.000418
     -1.68053      0.11195      9.79340        -0.000409      0.001278     -0.000303
     -1.71968      1.33591      2.45163        -0.000307      0.000403      0.001337
     -1.66244      1.07660      7.32005         0.000121     -0.000877     -0.001513
     -0.93575      1.82914      4.89128         0.005744     -0.002403     -0.000126
     -0.79228      3.51682      6.93197        -0.000152     -0.000608     -0.000890
     -0.74047     -1.38287      7.79090        -0.000190     -0.000451      0.001011
     -0.51114     -1.06573     11.92336         0.000051     -0.000063     -0.001226
     -4.56929      1.42489      9.88799        -0.000764     -0.000286      0.001664
      0.77054     -3.50365      7.72349        -0.000539     -0.000810      0.000392
      0.88462      5.52121      6.59418         0.000274     -0.000477     -0.001019
      0.82723      1.14110      2.99707         0.001362      0.001212     -0.005342
      0.89151     -1.86621      9.83952         0.001690      0.000082     -0.000438
      0.93480      1.47757      6.74515         0.001199      0.000509      0.004874
      1.57132     -4.92165      9.81499         0.000776     -0.000669      0.000388
      1.92309     -1.12513      7.54419        -0.000125     -0.001481     -0.001764
      1.85626     -0.48426      4.84428        -0.003973      0.002978     -0.000167
     -2.11050      1.01045     12.23210        -0.000092     -0.000561      0.000291
     -5.83197     -1.31832      7.22377        -0.000314      0.000092      0.000238
     -1.66766      5.97775      7.18802         0.000708     -0.001321      0.001607
      3.42529      1.20211      3.54075         0.000364     -0.000846      0.001258
      3.75040      0.87599      6.55902         0.000504     -0.000828     -0.000097
      4.57185      3.37951      6.98879        -0.000412     -0.000106     -0.000719
     -4.60153     -1.82181      8.15903        -0.000656      0.000782      0.000696
     -1.84717     -0.26533      8.21230        -0.000168      0.000177     -0.000131
     -1.84308     -0.32857     11.35429        -0.000151      0.000096     -0.001027
     -0.64094      5.02382      6.36313         0.000169     -0.000687     -0.000014
     -0.56970      1.95827      6.48275         0.002858     -0.001128      0.001118
     -0.52658      1.97643      3.33009         0.002710     -0.000013     -0.001571
      0.73886     -1.94691      8.23162         0.000246     -0.001062     -0.000501
      0.77270     -1.94688     11.44432         0.000363     -0.000173     -0.000975
      0.93478     -4.99857      8.32726         0.000361     -0.001118      0.001007
      2.13138      0.28411      3.34721        -0.000402      0.000827     -0.001225
      4.98130      1.87617      6.45611         0.000299     -0.000515      0.000427
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30227480 eV

  ML energy  without entropy=     -320.30227480  ML energy(sigma->0) =     -320.30227480

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.02704060 E(eV): -.32030227E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1770  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59924   -14.36013   -11.82470    -0.22518    -0.29302     0.05425
  in kB     -27.08056   -28.59574   -23.54686    -0.44840    -0.58350     0.10803
  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.   -27.080     -28.596     -23.547      -0.449      -0.584       0.108
  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)
 -----------------------------------------------------------------------------------
      2.16156      0.27456      6.58507         0.000222      0.000080      0.000872
     -4.34208      2.20419      9.07720        -0.002256      0.000019      0.001030
      0.81478     -1.54720      4.81385        -0.004267      0.003547     -0.000118
     -0.14235     -1.09140      5.11086        -0.000856      0.001122      0.000277
      0.76521     -1.97722      3.80403        -0.001394      0.001114     -0.000117
      1.12733     -2.31847      5.52866        -0.001159      0.000604     -0.000278
     -5.06500     -1.74572      9.71458        -0.000788      0.000608      0.000279
     -4.19829     -3.36125      7.80716        -0.000224      0.000537      0.000371
     -3.33263     -0.84768      7.91178        -0.000316      0.000354      0.000418
     -1.68056      0.11203      9.79338        -0.000406      0.001272     -0.000302
     -1.71970      1.33594      2.45172        -0.000303      0.000403      0.001325
     -1.66244      1.07655      7.31995         0.000123     -0.000879     -0.001507
     -0.93534      1.82897      4.89127         0.005699     -0.002381     -0.000126
     -0.79229      3.51678      6.93191        -0.000153     -0.000604     -0.000883
     -0.74048     -1.38290      7.79097        -0.000196     -0.000456      0.001006
     -0.51114     -1.06573     11.92328         0.000050     -0.000063     -0.001220
     -4.56934      1.42484      9.88808        -0.000758     -0.000259      0.001666
      0.77050     -3.50371      7.72352        -0.000530     -0.000805      0.000386
      0.88464      5.52118      6.59412         0.000271     -0.000477     -0.001017
      0.82732      1.14119      2.99669         0.001350      0.001200     -0.005297
      0.89163     -1.86621      9.83949         0.001677      0.000079     -0.000436
      0.93488      1.47760      6.74549         0.001192      0.000510      0.004829
      1.57137     -4.92169      9.81501         0.000771     -0.000662      0.000387
      1.92309     -1.12523      7.54407        -0.000133     -0.001465     -0.001751
      1.85597     -0.48405      4.84427        -0.003937      0.002954     -0.000166
     -2.11050      1.01042     12.23211        -0.000095     -0.000562      0.000290
     -5.83199     -1.31831      7.22379        -0.000313      0.000089      0.000235
     -1.66761      5.97766      7.18813         0.000705     -0.001312      0.001595
      3.42532      1.20204      3.54084         0.000359     -0.000835      0.001249
      3.75044      0.87594      6.55901         0.000502     -0.000825     -0.000092
      4.57182      3.37951      6.98874        -0.000412     -0.000107     -0.000714
     -4.60155     -1.82178      8.15906        -0.000654      0.000777      0.000692
     -1.84718     -0.26532      8.21230        -0.000169      0.000173     -0.000131
     -1.84309     -0.32857     11.35425        -0.000151      0.000094     -0.001024
     -0.64093      5.02379      6.36313         0.000164     -0.000683     -0.000015
     -0.56959      1.95822      6.48280         0.002840     -0.001120      0.001104
     -0.52647      1.97643      3.33003         0.002693     -0.000011     -0.001558
      0.73888     -1.94695      8.23160         0.000238     -0.001058     -0.000498
      0.77272     -1.94689     11.44429         0.000358     -0.000175     -0.000971
      0.93479     -4.99861      8.32730         0.000356     -0.001111      0.001000
      2.13136      0.28414      3.34716        -0.000399      0.000821     -0.001214
      4.98131      1.87615      6.45612         0.000297     -0.000512      0.000425
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30229367 eV

  ML energy  without entropy=     -320.30229367  ML energy(sigma->0) =     -320.30229367

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.02856905 E(eV): -.32030229E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1771  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59927   -14.35964   -11.82535    -0.22630    -0.29298     0.05410
  in kB     -27.08062   -28.59475   -23.54816    -0.45063    -0.58342     0.10773
  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.   -27.080     -28.595     -23.548      -0.451      -0.583       0.108
  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)
 -----------------------------------------------------------------------------------
      2.16157      0.27456      6.58511         0.000221      0.000084      0.000863
     -4.34229      2.20417      9.07729        -0.002239      0.000028      0.001026
      0.81435     -1.54684      4.81383        -0.004220      0.003510     -0.000116
     -0.14270     -1.09094      5.11094        -0.000848      0.001110      0.000276
      0.76466     -1.97679      3.80398        -0.001379      0.001104     -0.000114
      1.12685     -2.31823      5.52856        -0.001145      0.000599     -0.000275
     -5.06505     -1.74567      9.71460        -0.000788      0.000601      0.000277
     -4.19831     -3.36121      7.80718        -0.000218      0.000535      0.000370
     -3.33264     -0.84767      7.91181        -0.000318      0.000357      0.000419
     -1.68058      0.11212      9.79336        -0.000402      0.001265     -0.000301
     -1.71973      1.33596      2.45182        -0.000298      0.000403      0.001314
     -1.66244      1.07649      7.31985         0.000128     -0.000877     -0.001501
     -0.93494      1.82880      4.89126         0.005654     -0.002358     -0.000127
     -0.79230      3.51674      6.93185        -0.000154     -0.000600     -0.000876
     -0.74048     -1.38292      7.79103        -0.000202     -0.000461      0.001001
     -0.51113     -1.06574     11.92320         0.000049     -0.000064     -0.001214
     -4.56939      1.42478      9.88818        -0.000752     -0.000232      0.001669
      0.77046     -3.50376      7.72355        -0.000521     -0.000800      0.000381
      0.88466      5.52115      6.59406         0.000269     -0.000477     -0.001016
      0.82742      1.14128      2.99632         0.001338      0.001189     -0.005251
      0.89175     -1.86620      9.83947         0.001664      0.000076     -0.000434
      0.93496      1.47763      6.74584         0.001185      0.000511      0.004784
      1.57143     -4.92174      9.81504         0.000763     -0.000658      0.000384
      1.92309     -1.12534      7.54395        -0.000141     -0.001449     -0.001738
      1.85569     -0.48384      4.84426        -0.003900      0.002930     -0.000165
     -2.11051      1.01039     12.23213        -0.000097     -0.000562      0.000289
     -5.83201     -1.31830      7.22380        -0.000311      0.000086      0.000232
     -1.66756      5.97756      7.18824         0.000702     -0.001302      0.001583
      3.42535      1.20198      3.54092         0.000354     -0.000824      0.001240
      3.75047      0.87588      6.55899         0.000500     -0.000821     -0.000088
      4.57180      3.37950      6.98869        -0.000411     -0.000107     -0.000709
     -4.60157     -1.82174      8.15908        -0.000651      0.000771      0.000687
     -1.84718     -0.26531      8.21229        -0.000170      0.000169     -0.000130
     -1.84309     -0.32856     11.35422        -0.000152      0.000092     -0.001020
     -0.64092      5.02377      6.36313         0.000160     -0.000680     -0.000017
     -0.56948      1.95818      6.48284         0.002821     -0.001111      0.001090
     -0.52636      1.97643      3.32997         0.002675     -0.000008     -0.001546
      0.73889     -1.94699      8.23158         0.000230     -0.001053     -0.000495
      0.77273     -1.94689     11.44425         0.000353     -0.000177     -0.000966
      0.93481     -4.99866      8.32734         0.000352     -0.001104      0.000992
      2.13135      0.28418      3.34712        -0.000396      0.000815     -0.001202
      4.98132      1.87613      6.45614         0.000296     -0.000510      0.000423
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30231237 eV

  ML energy  without entropy=     -320.30231237  ML energy(sigma->0) =     -320.30231237

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.03009723 E(eV): -.32030231E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1772  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59930   -14.35914   -11.82600    -0.22742    -0.29294     0.05395
  in kB     -27.08068   -28.59377   -23.54945    -0.45286    -0.58334     0.10743
  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.   -27.080     -28.594     -23.549      -0.453      -0.583       0.107
  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)
 -----------------------------------------------------------------------------------
      2.16158      0.27456      6.58515         0.000220      0.000087      0.000855
     -4.34251      2.20416      9.07738        -0.002221      0.000038      0.001020
      0.81392     -1.54649      4.81382        -0.004173      0.003474     -0.000113
     -0.14305     -1.09048      5.11103        -0.000840      0.001098      0.000275
      0.76411     -1.97636      3.80394        -0.001365      0.001094     -0.000113
      1.12636     -2.31799      5.52846        -0.001131      0.000593     -0.000272
     -5.06510     -1.74562      9.71462        -0.000788      0.000594      0.000275
     -4.19833     -3.36117      7.80721        -0.000211      0.000534      0.000369
     -3.33266     -0.84765      7.91183        -0.000320      0.000360      0.000419
     -1.68061      0.11220      9.79334        -0.000399      0.001259     -0.000300
     -1.71975      1.33599      2.45191        -0.000293      0.000402      0.001302
     -1.66243      1.07644      7.31975         0.000133     -0.000875     -0.001494
     -0.93454      1.82862      4.89126         0.005609     -0.002335     -0.000127
     -0.79231      3.51669      6.93178        -0.000155     -0.000596     -0.000869
     -0.74049     -1.38294      7.79110        -0.000208     -0.000466      0.000996
     -0.51113     -1.06574     11.92312         0.000047     -0.000064     -0.001207
     -4.56944      1.42473      9.88828        -0.000747     -0.000207      0.001673
      0.77042     -3.50382      7.72358        -0.000512     -0.000794      0.000376
      0.88468      5.52112      6.59399         0.000267     -0.000476     -0.001015
      0.82752      1.14137      2.99594         0.001327      0.001177     -0.005205
      0.89186     -1.86619      9.83944         0.001650      0.000073     -0.000432
      0.93505      1.47766      6.74619         0.001178      0.000512      0.004740
      1.57149     -4.92178      9.81507         0.000755     -0.000655      0.000381
      1.92309     -1.12545      7.54382        -0.000148     -0.001433     -0.001725
      1.85540     -0.48363      4.84424        -0.003864      0.002906     -0.000164
     -2.11051      1.01035     12.23215        -0.000099     -0.000563      0.000287
     -5.83203     -1.31830      7.22382        -0.000310      0.000083      0.000229
     -1.66751      5.97747      7.18835         0.000699     -0.001292      0.001571
      3.42537      1.20192      3.54101         0.000349     -0.000814      0.001231
      3.75050      0.87583      6.55898         0.000498     -0.000817     -0.000083
      4.57177      3.37949      6.98865        -0.000410     -0.000107     -0.000704
     -4.60160     -1.82171      8.15911        -0.000648      0.000766      0.000683
     -1.84719     -0.26531      8.21229        -0.000170      0.000165     -0.000129
     -1.84309     -0.32856     11.35418        -0.000153      0.000089     -0.001016
     -0.64091      5.02374      6.36313         0.000155     -0.000677     -0.000018
     -0.56937      1.95814      6.48289         0.002801     -0.001103      0.001076
     -0.52626      1.97643      3.32990         0.002657     -0.000006     -0.001533
      0.73890     -1.94703      8.23156         0.000222     -0.001049     -0.000492
      0.77275     -1.94690     11.44421         0.000348     -0.000179     -0.000961
      0.93482     -4.99870      8.32738         0.000348     -0.001097      0.000985
      2.13133      0.28421      3.34707        -0.000392      0.000809     -0.001191
      4.98133      1.87611      6.45616         0.000295     -0.000507      0.000420
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30233092 eV

  ML energy  without entropy=     -320.30233092  ML energy(sigma->0) =     -320.30233092

      MLFF:  cpu time      0.0098: real time      0.0160
     LOOP+:  cpu time      0.0098: real time      0.0160

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.03162514 E(eV): -.32030233E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1773  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59932   -14.35863   -11.82665    -0.22855    -0.29291     0.05380
  in kB     -27.08072   -28.59275   -23.55075    -0.45511    -0.58327     0.10714
  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.   -27.080     -28.593     -23.551      -0.455      -0.583       0.107
  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)
 -----------------------------------------------------------------------------------
      2.16159      0.27456      6.58519         0.000218      0.000090      0.000846
     -4.34272      2.20414      9.07747        -0.002202      0.000047      0.001014
      0.81349     -1.54614      4.81380        -0.004127      0.003438     -0.000108
     -0.14339     -1.09002      5.11111        -0.000831      0.001085      0.000273
      0.76356     -1.97592      3.80389        -0.001352      0.001086     -0.000113
      1.12588     -2.31774      5.52836        -0.001117      0.000587     -0.000269
     -5.06515     -1.74558      9.71464        -0.000787      0.000588      0.000272
     -4.19835     -3.36114      7.80723        -0.000205      0.000532      0.000367
     -3.33268     -0.84763      7.91186        -0.000322      0.000363      0.000420
     -1.68064      0.11229      9.79332        -0.000395      0.001252     -0.000299
     -1.71978      1.33601      2.45201        -0.000289      0.000402      0.001291
     -1.66243      1.07638      7.31965         0.000139     -0.000873     -0.001487
     -0.93414      1.82845      4.89125         0.005564     -0.002312     -0.000128
     -0.79231      3.51665      6.93172        -0.000156     -0.000593     -0.000862
     -0.74049     -1.38296      7.79117        -0.000214     -0.000471      0.000991
     -0.51112     -1.06575     11.92304         0.000046     -0.000064     -0.001201
     -4.56949      1.42468      9.88838        -0.000741     -0.000183      0.001677
      0.77037     -3.50387      7.72360        -0.000503     -0.000789      0.000370
      0.88470      5.52109      6.59393         0.000265     -0.000475     -0.001013
      0.82761      1.14146      2.99556         0.001315      0.001166     -0.005159
      0.89198     -1.86618      9.83941         0.001638      0.000067     -0.000429
      0.93513      1.47770      6.74654         0.001171      0.000512      0.004694
      1.57155     -4.92183      9.81509         0.000748     -0.000651      0.000377
      1.92309     -1.12556      7.54370        -0.000156     -0.001417     -0.001711
      1.85511     -0.48342      4.84423        -0.003827      0.002881     -0.000163
     -2.11051      1.01032     12.23217        -0.000102     -0.000563      0.000286
     -5.83205     -1.31829      7.22384        -0.000308      0.000080      0.000226
     -1.66746      5.97738      7.18846         0.000695     -0.001281      0.001560
      3.42540      1.20185      3.54110         0.000344     -0.000803      0.001222
      3.75054      0.87577      6.55897         0.000496     -0.000814     -0.000078
      4.57174      3.37949      6.98860        -0.000409     -0.000107     -0.000698
     -4.60162     -1.82168      8.15914        -0.000646      0.000760      0.000678
     -1.84719     -0.26530      8.21229        -0.000171      0.000161     -0.000128
     -1.84310     -0.32855     11.35414        -0.000154      0.000087     -0.001012
     -0.64090      5.02372      6.36313         0.000151     -0.000674     -0.000019
     -0.56925      1.95809      6.48294         0.002781     -0.001094      0.001062
     -0.52615      1.97642      3.32984         0.002638     -0.000004     -0.001521
      0.73892     -1.94707      8.23154         0.000214     -0.001044     -0.000488
      0.77276     -1.94690     11.44418         0.000343     -0.000181     -0.000956
      0.93484     -4.99875      8.32742         0.000345     -0.001090      0.000978
      2.13132      0.28424      3.34702        -0.000388      0.000803     -0.001181
      4.98135      1.87609      6.45617         0.000293     -0.000505      0.000418
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30234932 eV

  ML energy  without entropy=     -320.30234932  ML energy(sigma->0) =     -320.30234932

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.03315278 E(eV): -.32030235E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1774  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59935   -14.35817   -11.82731    -0.22966    -0.29288     0.05366
  in kB     -27.08078   -28.59184   -23.55205    -0.45734    -0.58322     0.10686
  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.   -27.081     -28.592     -23.552      -0.457      -0.583       0.107
  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)
 -----------------------------------------------------------------------------------
      2.16160      0.27456      6.58522         0.000217      0.000093      0.000837
     -4.34293      2.20412      9.07756        -0.002184      0.000056      0.001009
      0.81306     -1.54579      4.81379        -0.004081      0.003403     -0.000102
     -0.14374     -1.08956      5.11120        -0.000821      0.001072      0.000272
      0.76302     -1.97549      3.80384        -0.001337      0.001078     -0.000112
      1.12539     -2.31750      5.52825        -0.001103      0.000581     -0.000266
     -5.06520     -1.74553      9.71466        -0.000787      0.000581      0.000269
     -4.19837     -3.36110      7.80726        -0.000198      0.000529      0.000366
     -3.33269     -0.84761      7.91189        -0.000324      0.000366      0.000420
     -1.68067      0.11237      9.79330        -0.000392      0.001245     -0.000298
     -1.71980      1.33604      2.45210        -0.000284      0.000401      0.001279
     -1.66243      1.07633      7.31955         0.000144     -0.000870     -0.001480
     -0.93373      1.82828      4.89124         0.005518     -0.002289     -0.000129
     -0.79232      3.51661      6.93166        -0.000156     -0.000590     -0.000855
     -0.74050     -1.38298      7.79124        -0.000220     -0.000476      0.000986
     -0.51112     -1.06575     11.92295         0.000044     -0.000065     -0.001194
     -4.56954      1.42463      9.88848        -0.000735     -0.000158      0.001680
      0.77033     -3.50393      7.72363        -0.000494     -0.000784      0.000365
      0.88472      5.52106      6.59386         0.000263     -0.000477     -0.001013
      0.82771      1.14155      2.99518         0.001303      0.001154     -0.005113
      0.89210     -1.86617      9.83938         0.001625      0.000064     -0.000427
      0.93521      1.47773      6.74689         0.001164      0.000513      0.004649
      1.57160     -4.92188      9.81512         0.000740     -0.000647      0.000374
      1.92309     -1.12567      7.54358        -0.000163     -0.001401     -0.001698
      1.85483     -0.48321      4.84422        -0.003791      0.002857     -0.000161
     -2.11051      1.01028     12.23219        -0.000104     -0.000563      0.000285
     -5.83207     -1.31828      7.22386        -0.000307      0.000076      0.000223
     -1.66742      5.97728      7.18857         0.000692     -0.001270      0.001549
      3.42543      1.20179      3.54119         0.000338     -0.000793      0.001213
      3.75057      0.87571      6.55896         0.000494     -0.000810     -0.000074
      4.57172      3.37948      6.98855        -0.000409     -0.000107     -0.000693
     -4.60165     -1.82165      8.15917        -0.000643      0.000755      0.000675
     -1.84720     -0.26529      8.21228        -0.000171      0.000157     -0.000128
     -1.84310     -0.32855     11.35410        -0.000155      0.000083     -0.001008
     -0.64090      5.02369      6.36313         0.000146     -0.000671     -0.000021
     -0.56914      1.95805      6.48299         0.002761     -0.001085      0.001049
     -0.52604      1.97642      3.32978         0.002620     -0.000001     -0.001508
      0.73893     -1.94711      8.23153         0.000206     -0.001039     -0.000485
      0.77278     -1.94691     11.44414         0.000338     -0.000183     -0.000951
      0.93485     -4.99879      8.32746         0.000341     -0.001083      0.000971
      2.13130      0.28428      3.34697        -0.000384      0.000797     -0.001170
      4.98136      1.87607      6.45619         0.000291     -0.000503      0.000416
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30236757 eV

  ML energy  without entropy=     -320.30236757  ML energy(sigma->0) =     -320.30236757

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.03468017 E(eV): -.32030237E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1775  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59938   -14.35769   -11.82796    -0.23078    -0.29284     0.05352
  in kB     -27.08084   -28.59087   -23.55335    -0.45956    -0.58315     0.10658
  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.   -27.081     -28.591     -23.553      -0.460      -0.583       0.107
  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)
 -----------------------------------------------------------------------------------
      2.16161      0.27456      6.58526         0.000215      0.000096      0.000828
     -4.34315      2.20411      9.07765        -0.002166      0.000064      0.001005
      0.81263     -1.54543      4.81377        -0.004037      0.003369     -0.000096
     -0.14409     -1.08910      5.11129        -0.000811      0.001060      0.000270
      0.76247     -1.97506      3.80379        -0.001323      0.001067     -0.000113
      1.12491     -2.31726      5.52815        -0.001090      0.000575     -0.000263
     -5.06525     -1.74549      9.71468        -0.000786      0.000574      0.000265
     -4.19839     -3.36106      7.80728        -0.000192      0.000527      0.000364
     -3.33271     -0.84759      7.91191        -0.000327      0.000369      0.000421
     -1.68069      0.11246      9.79328        -0.000388      0.001238     -0.000297
     -1.71982      1.33606      2.45220        -0.000279      0.000401      0.001268
     -1.66242      1.07627      7.31945         0.000150     -0.000868     -0.001472
     -0.93333      1.82810      4.89124         0.005473     -0.002266     -0.000129
     -0.79233      3.51657      6.93159        -0.000157     -0.000588     -0.000848
     -0.74050     -1.38301      7.79130        -0.000226     -0.000481      0.000981
     -0.51111     -1.06576     11.92287         0.000043     -0.000065     -0.001187
     -4.56959      1.42458      9.88858        -0.000728     -0.000133      0.001682
      0.77029     -3.50399      7.72366        -0.000485     -0.000779      0.000360
      0.88474      5.52103      6.59380         0.000262     -0.000476     -0.001011
      0.82781      1.14163      2.99480         0.001292      0.001142     -0.005067
      0.89222     -1.86616      9.83935         0.001611      0.000061     -0.000425
      0.93529      1.47776      6.74724         0.001158      0.000513      0.004604
      1.57166     -4.92192      9.81515         0.000732     -0.000643      0.000370
      1.92309     -1.12578      7.54346        -0.000171     -0.001384     -0.001685
      1.85454     -0.48300      4.84421        -0.003754      0.002832     -0.000160
     -2.11052      1.01025     12.23221        -0.000107     -0.000563      0.000285
     -5.83209     -1.31827      7.22388        -0.000305      0.000073      0.000219
     -1.66737      5.97719      7.18868         0.000688     -0.001259      0.001538
      3.42546      1.20173      3.54128         0.000332     -0.000782      0.001203
      3.75060      0.87566      6.55895         0.000492     -0.000806     -0.000069
      4.57169      3.37947      6.98850        -0.000408     -0.000107     -0.000688
     -4.60167     -1.82162      8.15919        -0.000641      0.000750      0.000671
     -1.84721     -0.26528      8.21228        -0.000172      0.000153     -0.000127
     -1.84311     -0.32854     11.35406        -0.000156      0.000080     -0.001005
     -0.64089      5.02366      6.36313         0.000142     -0.000668     -0.000023
     -0.56903      1.95800      6.48304         0.002740     -0.001075      0.001035
     -0.52594      1.97642      3.32972         0.002601      0.000002     -0.001495
      0.73894     -1.94715      8.23151         0.000199     -0.001034     -0.000482
      0.77279     -1.94691     11.44410         0.000333     -0.000185     -0.000946
      0.93487     -4.99883      8.32750         0.000338     -0.001076      0.000963
      2.13128      0.28431      3.34692        -0.000380      0.000790     -0.001159
      4.98137      1.87605      6.45621         0.000289     -0.000501      0.000414
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30238566 eV

  ML energy  without entropy=     -320.30238566  ML energy(sigma->0) =     -320.30238566

      MLFF:  cpu time      0.0098: real time      0.0201
     LOOP+:  cpu time      0.0098: real time      0.0201

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.03620729 E(eV): -.32030239E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1776  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59941   -14.35721   -11.82861    -0.23189    -0.29281     0.05338
  in kB     -27.08090   -28.58992   -23.55465    -0.46178    -0.58307     0.10630
  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.   -27.081     -28.590     -23.555      -0.462      -0.583       0.106
  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)
 -----------------------------------------------------------------------------------
      2.16162      0.27456      6.58530         0.000214      0.000100      0.000819
     -4.34336      2.20409      9.07774        -0.002149      0.000070      0.001001
      0.81221     -1.54508      4.81375        -0.003992      0.003335     -0.000091
     -0.14443     -1.08865      5.11138        -0.000802      0.001047      0.000268
      0.76192     -1.97462      3.80374        -0.001309      0.001055     -0.000113
      1.12443     -2.31701      5.52805        -0.001076      0.000569     -0.000260
     -5.06530     -1.74544      9.71470        -0.000786      0.000568      0.000262
     -4.19841     -3.36103      7.80731        -0.000186      0.000524      0.000363
     -3.33273     -0.84757      7.91194        -0.000329      0.000372      0.000421
     -1.68072      0.11255      9.79326        -0.000384      0.001232     -0.000296
     -1.71985      1.33609      2.45229        -0.000273      0.000400      0.001257
     -1.66242      1.07622      7.31934         0.000155     -0.000866     -0.001464
     -0.93293      1.82793      4.89123         0.005427     -0.002244     -0.000130
     -0.79234      3.51653      6.93153        -0.000158     -0.000585     -0.000841
     -0.74051     -1.38303      7.79137        -0.000232     -0.000486      0.000976
     -0.51111     -1.06576     11.92279         0.000042     -0.000066     -0.001180
     -4.56965      1.42453      9.88868        -0.000721     -0.000107      0.001683
      0.77025     -3.50404      7.72369        -0.000476     -0.000773      0.000354
      0.88476      5.52100      6.59373         0.000261     -0.000474     -0.001010
      0.82791      1.14172      2.99442         0.001281      0.001130     -0.005021
      0.89234     -1.86616      9.83932         0.001597      0.000058     -0.000422
      0.93537      1.47779      6.74759         0.001152      0.000514      0.004558
      1.57172     -4.92197      9.81518         0.000725     -0.000640      0.000367
      1.92309     -1.12588      7.54333        -0.000178     -0.001368     -0.001672
      1.85425     -0.48279      4.84419        -0.003717      0.002808     -0.000158
     -2.11052      1.01021     12.23223        -0.000109     -0.000562      0.000284
     -5.83211     -1.31826      7.22389        -0.000304      0.000070      0.000216
     -1.66732      5.97710      7.18880         0.000683     -0.001247      0.001527
      3.42549      1.20166      3.54137         0.000326     -0.000772      0.001194
      3.75064      0.87560      6.55893         0.000490     -0.000802     -0.000065
      4.57166      3.37947      6.98845        -0.000407     -0.000107     -0.000682
     -4.60170     -1.82159      8.15922        -0.000639      0.000745      0.000667
     -1.84721     -0.26527      8.21227        -0.000173      0.000149     -0.000126
     -1.84311     -0.32854     11.35402        -0.000158      0.000077     -0.001001
     -0.64088      5.02364      6.36313         0.000138     -0.000666     -0.000024
     -0.56892      1.95795      6.48308         0.002720     -0.001065      0.001021
     -0.52583      1.97642      3.32965         0.002582      0.000005     -0.001482
      0.73896     -1.94719      8.23149         0.000191     -0.001029     -0.000478
      0.77281     -1.94692     11.44406         0.000328     -0.000187     -0.000941
      0.93489     -4.99888      8.32754         0.000335     -0.001068      0.000955
      2.13127      0.28434      3.34687        -0.000376      0.000784     -0.001148
      4.98138      1.87603      6.45622         0.000287     -0.000499      0.000412
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30240360 eV

  ML energy  without entropy=     -320.30240360  ML energy(sigma->0) =     -320.30240360

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.03773415 E(eV): -.32030240E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1777  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59944   -14.35673   -11.82926    -0.23301    -0.29277     0.05325
  in kB     -27.08096   -28.58896   -23.55595    -0.46399    -0.58300     0.10603
  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.   -27.081     -28.589     -23.556      -0.464      -0.583       0.106
  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)
 -----------------------------------------------------------------------------------
      2.16163      0.27456      6.58534         0.000212      0.000103      0.000811
     -4.34357      2.20408      9.07783        -0.002131      0.000077      0.000997
      0.81178     -1.54473      4.81374        -0.003947      0.003301     -0.000089
     -0.14478     -1.08819      5.11146        -0.000793      0.001035      0.000267
      0.76137     -1.97419      3.80369        -0.001295      0.001044     -0.000111
      1.12395     -2.31677      5.52794        -0.001063      0.000563     -0.000257
     -5.06535     -1.74539      9.71472        -0.000785      0.000561      0.000259
     -4.19843     -3.36099      7.80733        -0.000179      0.000521      0.000361
     -3.33275     -0.84755      7.91197        -0.000331      0.000375      0.000421
     -1.68075      0.11263      9.79324        -0.000380      0.001225     -0.000295
     -1.71987      1.33611      2.45239        -0.000268      0.000399      0.001245
     -1.66242      1.07616      7.31924         0.000159     -0.000864     -0.001456
     -0.93252      1.82776      4.89122         0.005381     -0.002221     -0.000131
     -0.79235      3.51649      6.93147        -0.000159     -0.000581     -0.000834
     -0.74052     -1.38306      7.79144        -0.000237     -0.000491      0.000971
     -0.51110     -1.06576     11.92271         0.000040     -0.000066     -0.001173
     -4.56970      1.42448      9.88878        -0.000714     -0.000081      0.001684
      0.77021     -3.50410      7.72372        -0.000467     -0.000768      0.000349
      0.88478      5.52097      6.59367         0.000259     -0.000473     -0.001008
      0.82800      1.14181      2.99404         0.001270      0.001119     -0.004975
      0.89245     -1.86615      9.83929         0.001583      0.000055     -0.000420
      0.93546      1.47783      6.74794         0.001146      0.000514      0.004513
      1.57177     -4.92201      9.81520         0.000717     -0.000636      0.000363
      1.92309     -1.12599      7.54321        -0.000185     -0.001352     -0.001658
      1.85397     -0.48258      4.84418        -0.003680      0.002784     -0.000155
     -2.11052      1.01017     12.23225        -0.000112     -0.000562      0.000283
     -5.83213     -1.31825      7.22391        -0.000303      0.000067      0.000213
     -1.66727      5.97700      7.18891         0.000679     -0.001235      0.001516
      3.42552      1.20160      3.54145         0.000321     -0.000762      0.001185
      3.75067      0.87554      6.55892         0.000489     -0.000798     -0.000060
      4.57164      3.37946      6.98840        -0.000405     -0.000107     -0.000677
     -4.60172     -1.82156      8.15925        -0.000637      0.000740      0.000664
     -1.84722     -0.26526      8.21227        -0.000174      0.000146     -0.000126
     -1.84312     -0.32853     11.35399        -0.000159      0.000073     -0.000997
     -0.64087      5.02361      6.36313         0.000134     -0.000663     -0.000026
     -0.56880      1.95791      6.48313         0.002699     -0.001055      0.001007
     -0.52572      1.97642      3.32959         0.002563      0.000008     -0.001470
      0.73897     -1.94723      8.23147         0.000183     -0.001024     -0.000475
      0.77283     -1.94693     11.44403         0.000323     -0.000189     -0.000935
      0.93490     -4.99892      8.32759         0.000331     -0.001061      0.000947
      2.13125      0.28438      3.34682        -0.000372      0.000777     -0.001138
      4.98139      1.87601      6.45624         0.000285     -0.000496      0.000410
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30242138 eV

  ML energy  without entropy=     -320.30242138  ML energy(sigma->0) =     -320.30242138

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.03926073 E(eV): -.32030242E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1778  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59947   -14.35625   -11.82992    -0.23412    -0.29274     0.05311
  in kB     -27.08102   -28.58801   -23.55725    -0.46621    -0.58294     0.10576
  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.   -27.081     -28.588     -23.557      -0.466      -0.583       0.106
  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)
 -----------------------------------------------------------------------------------
      2.16164      0.27456      6.58537         0.000210      0.000106      0.000802
     -4.34379      2.20407      9.07792        -0.002112      0.000085      0.000992
      0.81135     -1.54438      4.81372        -0.003901      0.003265     -0.000089
     -0.14512     -1.08773      5.11155        -0.000784      0.001023      0.000265
      0.76082     -1.97376      3.80365        -0.001281      0.001034     -0.000108
      1.12348     -2.31653      5.52784        -0.001049      0.000557     -0.000255
     -5.06540     -1.74535      9.71474        -0.000785      0.000555      0.000256
     -4.19845     -3.36095      7.80736        -0.000173      0.000517      0.000360
     -3.33276     -0.84753      7.91199        -0.000333      0.000378      0.000422
     -1.68078      0.11272      9.79322        -0.000377      0.001218     -0.000294
     -1.71990      1.33614      2.45248        -0.000263      0.000398      0.001234
     -1.66241      1.07610      7.31914         0.000164     -0.000863     -0.001447
     -0.93212      1.82758      4.89121         0.005335     -0.002198     -0.000132
     -0.79236      3.51645      6.93140        -0.000159     -0.000577     -0.000826
     -0.74053     -1.38308      7.79151        -0.000243     -0.000497      0.000966
     -0.51110     -1.06577     11.92262         0.000039     -0.000067     -0.001166
     -4.56975      1.42444      9.88888        -0.000708     -0.000057      0.001686
      0.77017     -3.50415      7.72375        -0.000459     -0.000763      0.000344
      0.88480      5.52094      6.59360         0.000257     -0.000471     -0.001007
      0.82810      1.14190      2.99366         0.001259      0.001107     -0.004928
      0.89257     -1.86614      9.83926         0.001569      0.000051     -0.000417
      0.93554      1.47786      6.74829         0.001140      0.000514      0.004467
      1.57183     -4.92206      9.81523         0.000710     -0.000632      0.000361
      1.92309     -1.12610      7.54309        -0.000191     -0.001335     -0.001645
      1.85368     -0.48237      4.84417        -0.003643      0.002760     -0.000153
     -2.11053      1.01014     12.23227        -0.000114     -0.000561      0.000282
     -5.83215     -1.31824      7.22393        -0.000301      0.000063      0.000209
     -1.66722      5.97691      7.18902         0.000675     -0.001223      0.001505
      3.42555      1.20154      3.54154         0.000315     -0.000752      0.001175
      3.75071      0.87549      6.55891         0.000487     -0.000794     -0.000056
      4.57161      3.37945      6.98835        -0.000404     -0.000108     -0.000672
     -4.60175     -1.82153      8.15928        -0.000634      0.000735      0.000660
     -1.84722     -0.26526      8.21226        -0.000174      0.000143     -0.000125
     -1.84312     -0.32853     11.35395        -0.000160      0.000070     -0.000993
     -0.64086      5.02359      6.36313         0.000130     -0.000660     -0.000028
     -0.56869      1.95786      6.48318         0.002679     -0.001045      0.000993
     -0.52562      1.97641      3.32953         0.002544      0.000012     -0.001457
      0.73898     -1.94727      8.23145         0.000176     -0.001018     -0.000472
      0.77284     -1.94693     11.44399         0.000318     -0.000190     -0.000930
      0.93492     -4.99897      8.32763         0.000328     -0.001053      0.000939
      2.13124      0.28441      3.34677        -0.000368      0.000771     -0.001127
      4.98141      1.87599      6.45625         0.000283     -0.000494      0.000407
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30243901 eV

  ML energy  without entropy=     -320.30243901  ML energy(sigma->0) =     -320.30243901

      MLFF:  cpu time      0.0111: real time      0.0118
     LOOP+:  cpu time      0.0111: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.04078705 E(eV): -.32030244E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1779  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59950   -14.35577   -11.83057    -0.23523    -0.29271     0.05298
  in kB     -27.08107   -28.58706   -23.55855    -0.46842    -0.58287     0.10550
  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.   -27.081     -28.587     -23.558      -0.469      -0.583       0.105
  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)
 -----------------------------------------------------------------------------------
      2.16165      0.27457      6.58541         0.000208      0.000108      0.000793
     -4.34400      2.20405      9.07802        -0.002094      0.000093      0.000986
      0.81093     -1.54403      4.81371        -0.003856      0.003229     -0.000089
     -0.14547     -1.08728      5.11165        -0.000776      0.001011      0.000264
      0.76028     -1.97332      3.80360        -0.001267      0.001023     -0.000103
      1.12300     -2.31628      5.52774        -0.001036      0.000551     -0.000252
     -5.06545     -1.74530      9.71476        -0.000784      0.000548      0.000254
     -4.19847     -3.36092      7.80738        -0.000166      0.000514      0.000358
     -3.33278     -0.84751      7.91202        -0.000335      0.000381      0.000422
     -1.68081      0.11281      9.79320        -0.000373      0.001211     -0.000292
     -1.71992      1.33616      2.45258        -0.000257      0.000398      0.001222
     -1.66241      1.07604      7.31904         0.000169     -0.000862     -0.001438
     -0.93171      1.82741      4.89121         0.005288     -0.002176     -0.000132
     -0.79237      3.51640      6.93134        -0.000160     -0.000573     -0.000819
     -0.74053     -1.38311      7.79158        -0.000248     -0.000502      0.000961
     -0.51110     -1.06577     11.92254         0.000038     -0.000067     -0.001158
     -4.56980      1.42439      9.88899        -0.000701     -0.000035      0.001688
      0.77013     -3.50421      7.72378        -0.000450     -0.000758      0.000339
      0.88482      5.52091      6.59353         0.000255     -0.000471     -0.001005
      0.82820      1.14199      2.99327         0.001248      0.001095     -0.004882
      0.89269     -1.86613      9.83923         0.001555      0.000048     -0.000414
      0.93562      1.47789      6.74864         0.001133      0.000514      0.004420
      1.57189     -4.92211      9.81526         0.000703     -0.000628      0.000358
      1.92309     -1.12621      7.54296        -0.000198     -0.001319     -0.001632
      1.85339     -0.48216      4.84416        -0.003606      0.002737     -0.000150
     -2.11053      1.01010     12.23229        -0.000117     -0.000561      0.000281
     -5.83218     -1.31824      7.22395        -0.000300      0.000060      0.000206
     -1.66717      5.97682      7.18913         0.000671     -0.001212      0.001493
      3.42558      1.20147      3.54163         0.000309     -0.000742      0.001166
      3.75074      0.87543      6.55890         0.000485     -0.000790     -0.000052
      4.57158      3.37945      6.98830        -0.000403     -0.000109     -0.000666
     -4.60177     -1.82150      8.15930        -0.000632      0.000730      0.000656
     -1.84723     -0.26525      8.21226        -0.000175      0.000139     -0.000125
     -1.84313     -0.32852     11.35391        -0.000160      0.000067     -0.000989
     -0.64085      5.02356      6.36313         0.000126     -0.000657     -0.000030
     -0.56857      1.95782      6.48323         0.002658     -0.001035      0.000979
     -0.52551      1.97641      3.32946         0.002525      0.000015     -0.001445
      0.73899     -1.94731      8.23143         0.000168     -0.001013     -0.000469
      0.77286     -1.94694     11.44395         0.000313     -0.000192     -0.000924
      0.93493     -4.99901      8.32767         0.000324     -0.001045      0.000930
      2.13122      0.28445      3.34672        -0.000364      0.000764     -0.001115
      4.98142      1.87597      6.45627         0.000280     -0.000491      0.000405
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30245648 eV

  ML energy  without entropy=     -320.30245648  ML energy(sigma->0) =     -320.30245648

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.04231311 E(eV): -.32030246E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1780  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59953   -14.35530   -11.83122    -0.23634    -0.29267     0.05285
  in kB     -27.08113   -28.58611   -23.55984    -0.47062    -0.58281     0.10524
  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.   -27.081     -28.586     -23.560      -0.471      -0.583       0.105
  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)
 -----------------------------------------------------------------------------------
      2.16166      0.27457      6.58545         0.000206      0.000111      0.000785
     -4.34422      2.20404      9.07811        -0.002075      0.000101      0.000980
      0.81050     -1.54368      4.81369        -0.003811      0.003193     -0.000088
     -0.14581     -1.08682      5.11174        -0.000767      0.001000      0.000262
      0.75973     -1.97289      3.80355        -0.001253      0.001013     -0.000100
      1.12252     -2.31604      5.52763        -0.001023      0.000546     -0.000250
     -5.06550     -1.74526      9.71478        -0.000783      0.000542      0.000252
     -4.19849     -3.36088      7.80741        -0.000160      0.000510      0.000357
     -3.33280     -0.84749      7.91205        -0.000337      0.000383      0.000422
     -1.68083      0.11289      9.79318        -0.000369      0.001204     -0.000291
     -1.71994      1.33619      2.45267        -0.000252      0.000397      0.001211
     -1.66240      1.07599      7.31893         0.000173     -0.000860     -0.001428
     -0.93130      1.82723      4.89120         0.005242     -0.002153     -0.000132
     -0.79238      3.51636      6.93128        -0.000161     -0.000568     -0.000812
     -0.74054     -1.38313      7.79164        -0.000253     -0.000507      0.000956
     -0.51109     -1.06578     11.92246         0.000036     -0.000068     -0.001151
     -4.56985      1.42435      9.88909        -0.000694     -0.000012      0.001691
      0.77008     -3.50427      7.72381        -0.000441     -0.000752      0.000334
      0.88484      5.52088      6.59347         0.000252     -0.000470     -0.001004
      0.82830      1.14208      2.99289         0.001237      0.001083     -0.004836
      0.89281     -1.86612      9.83920         0.001541      0.000045     -0.000412
      0.93571      1.47793      6.74899         0.001127      0.000515      0.004374
      1.57194     -4.92215      9.81528         0.000696     -0.000624      0.000356
      1.92308     -1.12632      7.54284        -0.000205     -0.001303     -0.001618
      1.85311     -0.48195      4.84415        -0.003569      0.002713     -0.000147
     -2.11054      1.01007     12.23231        -0.000119     -0.000561      0.000280
     -5.83220     -1.31823      7.22396        -0.000298      0.000057      0.000202
     -1.66712      5.97672      7.18925         0.000667     -0.001201      0.001481
      3.42560      1.20141      3.54172         0.000304     -0.000732      0.001157
      3.75077      0.87537      6.55889         0.000483     -0.000786     -0.000047
      4.57156      3.37944      6.98824        -0.000402     -0.000110     -0.000661
     -4.60180     -1.82147      8.15933        -0.000630      0.000725      0.000651
     -1.84723     -0.26524      8.21225        -0.000175      0.000136     -0.000124
     -1.84313     -0.32852     11.35387        -0.000161      0.000064     -0.000985
     -0.64085      5.02353      6.36313         0.000122     -0.000654     -0.000032
     -0.56846      1.95777      6.48327         0.002638     -0.001025      0.000965
     -0.52540      1.97641      3.32940         0.002506      0.000019     -0.001432
      0.73901     -1.94736      8.23141         0.000161     -0.001008     -0.000466
      0.77287     -1.94694     11.44391         0.000308     -0.000193     -0.000919
      0.93495     -4.99905      8.32771         0.000320     -0.001038      0.000922
      2.13120      0.28448      3.34667        -0.000360      0.000758     -0.001104
      4.98143      1.87595      6.45629         0.000278     -0.000488      0.000402
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30247379 eV

  ML energy  without entropy=     -320.30247379  ML energy(sigma->0) =     -320.30247379

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.04383890 E(eV): -.32030247E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1781  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59956   -14.35482   -11.83187    -0.23744    -0.29264     0.05272
  in kB     -27.08119   -28.58517   -23.56114    -0.47282    -0.58275     0.10499
  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.   -27.081     -28.585     -23.561      -0.473      -0.583       0.105
  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)
 -----------------------------------------------------------------------------------
      2.16167      0.27457      6.58549         0.000204      0.000114      0.000776
     -4.34443      2.20403      9.07820        -0.002057      0.000109      0.000975
      0.81008     -1.54333      4.81368        -0.003766      0.003158     -0.000086
     -0.14615     -1.08637      5.11183        -0.000758      0.000987      0.000261
      0.75918     -1.97245      3.80350        -0.001239      0.001001     -0.000098
      1.12205     -2.31580      5.52753        -0.001010      0.000541     -0.000248
     -5.06556     -1.74521      9.71480        -0.000783      0.000535      0.000251
     -4.19851     -3.36084      7.80743        -0.000153      0.000507      0.000355
     -3.33282     -0.84747      7.91208        -0.000339      0.000386      0.000422
     -1.68086      0.11298      9.79316        -0.000365      0.001197     -0.000289
     -1.71997      1.33622      2.45277        -0.000247      0.000396      0.001199
     -1.66240      1.07593      7.31883         0.000177     -0.000859     -0.001419
     -0.93090      1.82706      4.89119         0.005195     -0.002130     -0.000132
     -0.79239      3.51632      6.93121        -0.000162     -0.000563     -0.000805
     -0.74055     -1.38316      7.79171        -0.000258     -0.000513      0.000950
     -0.51109     -1.06578     11.92237         0.000035     -0.000068     -0.001143
     -4.56991      1.42431      9.88920        -0.000687      0.000010      0.001693
      0.77004     -3.50432      7.72384        -0.000432     -0.000747      0.000329
      0.88486      5.52085      6.59340         0.000249     -0.000469     -0.001002
      0.82839      1.14216      2.99251         0.001225      0.001071     -0.004790
      0.89293     -1.86612      9.83917         0.001527      0.000041     -0.000409
      0.93579      1.47796      6.74934         0.001120      0.000516      0.004328
      1.57200     -4.92220      9.81531         0.000688     -0.000620      0.000353
      1.92308     -1.12642      7.54272        -0.000211     -0.001286     -0.001605
      1.85282     -0.48174      4.84413        -0.003532      0.002690     -0.000145
     -2.11054      1.01003     12.23233        -0.000121     -0.000561      0.000279
     -5.83222     -1.31822      7.22398        -0.000297      0.000053      0.000198
     -1.66707      5.97663      7.18936         0.000664     -0.001190      0.001469
      3.42563      1.20135      3.54181         0.000299     -0.000721      0.001147
      3.75081      0.87532      6.55888         0.000481     -0.000783     -0.000043
      4.57153      3.37943      6.98819        -0.000400     -0.000111     -0.000656
     -4.60182     -1.82143      8.15936        -0.000628      0.000720      0.000646
     -1.84724     -0.26523      8.21225        -0.000175      0.000133     -0.000124
     -1.84314     -0.32851     11.35383        -0.000161      0.000061     -0.000980
     -0.64084      5.02351      6.36313         0.000118     -0.000651     -0.000034
     -0.56835      1.95773      6.48332         0.002618     -0.001016      0.000951
     -0.52529      1.97641      3.32934         0.002488      0.000022     -0.001420
      0.73902     -1.94740      8.23139         0.000153     -0.001002     -0.000464
      0.77289     -1.94695     11.44388         0.000303     -0.000195     -0.000913
      0.93496     -4.99910      8.32775         0.000316     -0.001030      0.000913
      2.13119      0.28451      3.34662        -0.000356      0.000752     -0.001092
      4.98144      1.87593      6.45630         0.000276     -0.000485      0.000400
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30249095 eV

  ML energy  without entropy=     -320.30249095  ML energy(sigma->0) =     -320.30249095

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.04536443 E(eV): -.32030249E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1782  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59959   -14.35435   -11.83252    -0.23854    -0.29261     0.05260
  in kB     -27.08126   -28.58423   -23.56243    -0.47502    -0.58269     0.10474
  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.   -27.081     -28.584     -23.562      -0.475      -0.583       0.105
  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)
 -----------------------------------------------------------------------------------
      2.16168      0.27457      6.58552         0.000203      0.000116      0.000767
     -4.34465      2.20402      9.07830        -0.002038      0.000115      0.000970
      0.80965     -1.54298      4.81367        -0.003722      0.003125     -0.000081
     -0.14650     -1.08592      5.11192        -0.000748      0.000975      0.000259
      0.75864     -1.97202      3.80346        -0.001226      0.000989     -0.000099
      1.12158     -2.31556      5.52743        -0.000997      0.000535     -0.000246
     -5.06561     -1.74517      9.71482        -0.000782      0.000529      0.000249
     -4.19853     -3.36080      7.80746        -0.000147      0.000504      0.000353
     -3.33284     -0.84745      7.91210        -0.000341      0.000389      0.000422
     -1.68089      0.11307      9.79314        -0.000360      0.001189     -0.000287
     -1.71999      1.33624      2.45286        -0.000242      0.000395      0.001187
     -1.66239      1.07587      7.31873         0.000182     -0.000857     -0.001409
     -0.93049      1.82689      4.89118         0.005148     -0.002108     -0.000132
     -0.79240      3.51628      6.93115        -0.000163     -0.000558     -0.000797
     -0.74056     -1.38318      7.79178        -0.000264     -0.000518      0.000945
     -0.51108     -1.06579     11.92229         0.000034     -0.000069     -0.001136
     -4.56996      1.42427      9.88931        -0.000680      0.000033      0.001693
      0.77000     -3.50438      7.72387        -0.000423     -0.000741      0.000324
      0.88488      5.52081      6.59333         0.000245     -0.000469     -0.001001
      0.82849      1.14225      2.99213         0.001214      0.001060     -0.004743
      0.89305     -1.86611      9.83914         0.001513      0.000037     -0.000407
      0.93587      1.47800      6.74969         0.001112      0.000517      0.004281
      1.57206     -4.92224      9.81534         0.000681     -0.000616      0.000351
      1.92308     -1.12653      7.54259        -0.000218     -0.001270     -0.001591
      1.85253     -0.48153      4.84412        -0.003495      0.002666     -0.000142
     -2.11054      1.00999     12.23235        -0.000123     -0.000561      0.000278
     -5.83224     -1.31821      7.22400        -0.000295      0.000050      0.000195
     -1.66703      5.97653      7.18947         0.000660     -0.001179      0.001456
      3.42566      1.20129      3.54190         0.000294     -0.000711      0.001138
      3.75084      0.87526      6.55887         0.000479     -0.000779     -0.000039
      4.57150      3.37943      6.98814        -0.000399     -0.000112     -0.000650
     -4.60185     -1.82140      8.15939        -0.000625      0.000715      0.000641
     -1.84724     -0.26522      8.21224        -0.000175      0.000129     -0.000123
     -1.84314     -0.32851     11.35379        -0.000161      0.000058     -0.000976
     -0.64083      5.02348      6.36313         0.000114     -0.000647     -0.000036
     -0.56823      1.95768      6.48337         0.002598     -0.001006      0.000937
     -0.52518      1.97641      3.32927         0.002469      0.000025     -0.001407
      0.73903     -1.94744      8.23137         0.000146     -0.000996     -0.000461
      0.77290     -1.94696     11.44384         0.000297     -0.000197     -0.000907
      0.93498     -4.99914      8.32779         0.000312     -0.001022      0.000905
      2.13117      0.28455      3.34657        -0.000352      0.000746     -0.001080
      4.98146      1.87591      6.45632         0.000275     -0.000482      0.000397
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30250795 eV

  ML energy  without entropy=     -320.30250795  ML energy(sigma->0) =     -320.30250795

      MLFF:  cpu time      0.0114: real time      0.0117
     LOOP+:  cpu time      0.0114: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.04688970 E(eV): -.32030251E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1783  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59962   -14.35388   -11.83316    -0.23965    -0.29258     0.05248
  in kB     -27.08132   -28.58330   -23.56371    -0.47722    -0.58263     0.10450
  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.   -27.081     -28.583     -23.564      -0.477      -0.583       0.104
  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)
 -----------------------------------------------------------------------------------
      2.16169      0.27457      6.58556         0.000201      0.000119      0.000759
     -4.34486      2.20401      9.07839        -0.002020      0.000120      0.000966
      0.80923     -1.54263      4.81365        -0.003679      0.003092     -0.000077
     -0.14684     -1.08547      5.11202        -0.000739      0.000963      0.000257
      0.75809     -1.97159      3.80341        -0.001212      0.000977     -0.000099
      1.12110     -2.31532      5.52732        -0.000984      0.000529     -0.000243
     -5.06566     -1.74512      9.71484        -0.000781      0.000522      0.000248
     -4.19855     -3.36077      7.80749        -0.000141      0.000502      0.000352
     -3.33286     -0.84742      7.91213        -0.000343      0.000391      0.000422
     -1.68092      0.11316      9.79312        -0.000356      0.001182     -0.000286
     -1.72001      1.33627      2.45296        -0.000237      0.000394      0.001176
     -1.66239      1.07581      7.31862         0.000186     -0.000854     -0.001400
     -0.93008      1.82671      4.89117         0.005101     -0.002085     -0.000132
     -0.79241      3.51624      6.93109        -0.000163     -0.000553     -0.000790
     -0.74057     -1.38321      7.79185        -0.000269     -0.000523      0.000940
     -0.51108     -1.06579     11.92220         0.000032     -0.000069     -0.001128
     -4.57001      1.42423      9.88942        -0.000673      0.000057      0.001693
      0.76996     -3.50444      7.72390        -0.000414     -0.000735      0.000320
      0.88490      5.52078      6.59326         0.000242     -0.000469     -0.000999
      0.82859      1.14234      2.99175         0.001202      0.001048     -0.004697
      0.89317     -1.86610      9.83911         0.001499      0.000034     -0.000404
      0.93596      1.47803      6.75004         0.001105      0.000518      0.004234
      1.57211     -4.92229      9.81537         0.000674     -0.000612      0.000348
      1.92307     -1.12664      7.54247        -0.000225     -0.001254     -0.001577
      1.85225     -0.48131      4.84411        -0.003458      0.002642     -0.000140
     -2.11055      1.00995     12.23237        -0.000125     -0.000560      0.000276
     -5.83226     -1.31820      7.22402        -0.000294      0.000047      0.000191
     -1.66698      5.97644      7.18959         0.000657     -0.001168      0.001443
      3.42569      1.20122      3.54199         0.000290     -0.000700      0.001129
      3.75088      0.87520      6.55886         0.000477     -0.000775     -0.000035
      4.57147      3.37942      6.98809        -0.000397     -0.000113     -0.000645
     -4.60187     -1.82137      8.15941        -0.000623      0.000710      0.000636
     -1.84725     -0.26522      8.21224        -0.000175      0.000125     -0.000122
     -1.84315     -0.32850     11.35375        -0.000161      0.000056     -0.000972
     -0.64082      5.02345      6.36313         0.000110     -0.000643     -0.000038
     -0.56812      1.95764      6.48342         0.002578     -0.000997      0.000923
     -0.52507      1.97641      3.32921         0.002451      0.000028     -0.001395
      0.73904     -1.94748      8.23135         0.000139     -0.000990     -0.000459
      0.77292     -1.94696     11.44380         0.000292     -0.000198     -0.000901
      0.93499     -4.99919      8.32783         0.000308     -0.001014      0.000896
      2.13116      0.28458      3.34652        -0.000349      0.000739     -0.001068
      4.98147      1.87589      6.45634         0.000273     -0.000479      0.000395
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30252480 eV

  ML energy  without entropy=     -320.30252480  ML energy(sigma->0) =     -320.30252480

      MLFF:  cpu time      0.0098: real time      0.0177
     LOOP+:  cpu time      0.0098: real time      0.0177

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.04841470 E(eV): -.32030252E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1784  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59965   -14.35342   -11.83381    -0.24075    -0.29255     0.05236
  in kB     -27.08138   -28.58237   -23.56500    -0.47941    -0.58257     0.10427
  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.   -27.081     -28.582     -23.565      -0.480      -0.583       0.104
  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)
 -----------------------------------------------------------------------------------
      2.16169      0.27458      6.58560         0.000200      0.000121      0.000750
     -4.34508      2.20400      9.07848        -0.002002      0.000126      0.000962
      0.80881     -1.54228      4.81364        -0.003635      0.003059     -0.000073
     -0.14718     -1.08502      5.11211        -0.000730      0.000951      0.000255
      0.75754     -1.97115      3.80336        -0.001198      0.000966     -0.000099
      1.12063     -2.31508      5.52722        -0.000971      0.000523     -0.000240
     -5.06571     -1.74508      9.71486        -0.000780      0.000516      0.000246
     -4.19857     -3.36073      7.80751        -0.000134      0.000500      0.000350
     -3.33288     -0.84740      7.91216        -0.000345      0.000394      0.000423
     -1.68095      0.11325      9.79310        -0.000352      0.001175     -0.000284
     -1.72004      1.33630      2.45305        -0.000232      0.000393      0.001164
     -1.66238      1.07575      7.31852         0.000191     -0.000852     -0.001391
     -0.92967      1.82654      4.89117         0.005054     -0.002062     -0.000132
     -0.79242      3.51619      6.93102        -0.000164     -0.000549     -0.000782
     -0.74058     -1.38324      7.79192        -0.000274     -0.000527      0.000935
     -0.51107     -1.06580     11.92212         0.000031     -0.000070     -0.001120
     -4.57006      1.42419      9.88953        -0.000665      0.000080      0.001693
      0.76992     -3.50449      7.72393        -0.000405     -0.000730      0.000315
      0.88492      5.52075      6.59319         0.000239     -0.000468     -0.000998
      0.82869      1.14243      2.99136         0.001190      0.001037     -0.004650
      0.89329     -1.86609      9.83908         0.001484      0.000030     -0.000402
      0.93604      1.47807      6.75039         0.001097      0.000519      0.004188
      1.57217     -4.92234      9.81539         0.000667     -0.000608      0.000346
      1.92307     -1.12675      7.54234        -0.000231     -0.001238     -0.001563
      1.85196     -0.48110      4.84410        -0.003421      0.002618     -0.000139
     -2.11055      1.00992     12.23239        -0.000126     -0.000560      0.000274
     -5.83228     -1.31820      7.22403        -0.000292      0.000043      0.000188
     -1.66693      5.97635      7.18970         0.000653     -0.001157      0.001431
      3.42572      1.20116      3.54208         0.000285     -0.000690      0.001119
      3.75091      0.87514      6.55885         0.000474     -0.000772     -0.000031
      4.57144      3.37941      6.98804        -0.000396     -0.000113     -0.000639
     -4.60190     -1.82134      8.15944        -0.000620      0.000705      0.000631
     -1.84726     -0.26521      8.21223        -0.000175      0.000121     -0.000121
     -1.84315     -0.32850     11.35371        -0.000161      0.000053     -0.000967
     -0.64081      5.02343      6.36313         0.000106     -0.000638     -0.000039
     -0.56800      1.95759      6.48346         0.002558     -0.000987      0.000910
     -0.52497      1.97640      3.32915         0.002432      0.000030     -0.001383
      0.73905     -1.94752      8.23133         0.000132     -0.000984     -0.000456
      0.77294     -1.94697     11.44376         0.000287     -0.000200     -0.000894
      0.93501     -4.99923      8.32787         0.000304     -0.001006      0.000888
      2.13114      0.28461      3.34647        -0.000345      0.000733     -0.001056
      4.98148      1.87586      6.45635         0.000271     -0.000477      0.000392
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30254148 eV

  ML energy  without entropy=     -320.30254148  ML energy(sigma->0) =     -320.30254148

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.04993943 E(eV): -.32030254E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1785  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59969   -14.35295   -11.83445    -0.24185    -0.29253     0.05225
  in kB     -27.08144   -28.58144   -23.56629    -0.48160    -0.58252     0.10404
  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.   -27.081     -28.581     -23.566      -0.482      -0.583       0.104
  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)
 -----------------------------------------------------------------------------------
      2.16170      0.27458      6.58564         0.000198      0.000124      0.000742
     -4.34529      2.20400      9.07858        -0.001983      0.000132      0.000956
      0.80838     -1.54193      4.81362        -0.003591      0.003024     -0.000072
     -0.14752     -1.08457      5.11220        -0.000721      0.000940      0.000254
      0.75700     -1.97072      3.80331        -0.001184      0.000956     -0.000098
      1.12016     -2.31484      5.52711        -0.000958      0.000517     -0.000237
     -5.06577     -1.74503      9.71488        -0.000779      0.000509      0.000244
     -4.19859     -3.36069      7.80754        -0.000128      0.000497      0.000349
     -3.33290     -0.84738      7.91219        -0.000347      0.000396      0.000422
     -1.68098      0.11334      9.79308        -0.000348      0.001167     -0.000283
     -1.72006      1.33632      2.45315        -0.000227      0.000392      0.001152
     -1.66237      1.07569      7.31841         0.000196     -0.000849     -0.001381
     -0.92926      1.82637      4.89116         0.005006     -0.002040     -0.000132
     -0.79243      3.51615      6.93096        -0.000165     -0.000545     -0.000775
     -0.74059     -1.38327      7.79199        -0.000280     -0.000532      0.000929
     -0.51107     -1.06580     11.92203         0.000029     -0.000071     -0.001112
     -4.57012      1.42416      9.88964        -0.000658      0.000101      0.001694
      0.76988     -3.50455      7.72396        -0.000396     -0.000724      0.000310
      0.88494      5.52072      6.59312         0.000236     -0.000468     -0.000996
      0.82878      1.14252      2.99098         0.001178      0.001025     -0.004604
      0.89341     -1.86609      9.83905         0.001470      0.000026     -0.000399
      0.93613      1.47810      6.75074         0.001090      0.000519      0.004141
      1.57223     -4.92239      9.81542         0.000660     -0.000604      0.000343
      1.92306     -1.12685      7.54222        -0.000238     -0.001222     -0.001550
      1.85167     -0.48089      4.84409        -0.003384      0.002594     -0.000137
     -2.11056      1.00988     12.23241        -0.000128     -0.000560      0.000273
     -5.83230     -1.31819      7.22405        -0.000290      0.000040      0.000184
     -1.66688      5.97625      7.18981         0.000650     -0.001145      0.001418
      3.42574      1.20110      3.54217         0.000281     -0.000679      0.001109
      3.75095      0.87508      6.55884         0.000472     -0.000768     -0.000026
      4.57142      3.37940      6.98799        -0.000394     -0.000114     -0.000634
     -4.60192     -1.82131      8.15947        -0.000618      0.000699      0.000627
     -1.84726     -0.26520      8.21223        -0.000175      0.000116     -0.000119
     -1.84316     -0.32850     11.35367        -0.000162      0.000050     -0.000962
     -0.64081      5.02340      6.36313         0.000102     -0.000634     -0.000041
     -0.56788      1.95755      6.48351         0.002537     -0.000977      0.000897
     -0.52486      1.97640      3.32908         0.002414      0.000033     -0.001370
      0.73906     -1.94757      8.23131         0.000125     -0.000978     -0.000454
      0.77295     -1.94697     11.44372         0.000281     -0.000202     -0.000888
      0.93503     -4.99928      8.32791         0.000300     -0.000999      0.000880
      2.13112      0.28465      3.34641        -0.000341      0.000726     -0.001044
      4.98149      1.87584      6.45637         0.000270     -0.000474      0.000390
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30255802 eV

  ML energy  without entropy=     -320.30255802  ML energy(sigma->0) =     -320.30255802

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.05146390 E(eV): -.32030256E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1786  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59972   -14.35249   -11.83510    -0.24295    -0.29251     0.05213
  in kB     -27.08150   -28.58052   -23.56757    -0.48380    -0.58248     0.10382
  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.   -27.081     -28.580     -23.567      -0.484      -0.582       0.104
  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)
 -----------------------------------------------------------------------------------
      2.16171      0.27458      6.58567         0.000196      0.000126      0.000734
     -4.34551      2.20399      9.07868        -0.001964      0.000140      0.000950
      0.80796     -1.54158      4.81361        -0.003547      0.002989     -0.000072
     -0.14786     -1.08412      5.11230        -0.000713      0.000928      0.000252
      0.75645     -1.97028      3.80327        -0.001170      0.000946     -0.000095
      1.11969     -2.31460      5.52701        -0.000945      0.000511     -0.000234
     -5.06582     -1.74499      9.71490        -0.000778      0.000503      0.000241
     -4.19861     -3.36065      7.80756        -0.000122      0.000495      0.000347
     -3.33292     -0.84736      7.91222        -0.000349      0.000399      0.000422
     -1.68100      0.11343      9.79306        -0.000344      0.001159     -0.000281
     -1.72008      1.33635      2.45324        -0.000222      0.000391      0.001140
     -1.66237      1.07563      7.31831         0.000201     -0.000845     -0.001372
     -0.92885      1.82619      4.89115         0.004959     -0.002017     -0.000132
     -0.79244      3.51611      6.93089        -0.000166     -0.000541     -0.000767
     -0.74060     -1.38330      7.79206        -0.000285     -0.000537      0.000924
     -0.51107     -1.06580     11.92195         0.000028     -0.000071     -0.001104
     -4.57017      1.42412      9.88975        -0.000650      0.000121      0.001696
      0.76984     -3.50461      7.72398        -0.000387     -0.000718      0.000305
      0.88495      5.52069      6.59305         0.000233     -0.000467     -0.000995
      0.82888      1.14260      2.99060         0.001167      0.001014     -0.004557
      0.89353     -1.86608      9.83902         0.001456      0.000023     -0.000397
      0.93621      1.47814      6.75109         0.001083      0.000520      0.004094
      1.57228     -4.92243      9.81545         0.000653     -0.000600      0.000339
      1.92306     -1.12696      7.54209        -0.000244     -0.001205     -0.001536
      1.85138     -0.48068      4.84407        -0.003348      0.002569     -0.000136
     -2.11056      1.00984     12.23243        -0.000130     -0.000560      0.000271
     -5.83232     -1.31818      7.22407        -0.000289      0.000037      0.000180
     -1.66683      5.97616      7.18993         0.000646     -0.001134      0.001406
      3.42577      1.20104      3.54226         0.000276     -0.000669      0.001100
      3.75099      0.87502      6.55883         0.000470     -0.000764     -0.000022
      4.57139      3.37940      6.98794        -0.000392     -0.000114     -0.000628
     -4.60195     -1.82128      8.15950        -0.000615      0.000694      0.000622
     -1.84727     -0.26519      8.21222        -0.000175      0.000112     -0.000118
     -1.84316     -0.32849     11.35363        -0.000162      0.000047     -0.000957
     -0.64080      5.02337      6.36313         0.000098     -0.000629     -0.000043
     -0.56777      1.95750      6.48356         0.002516     -0.000967      0.000883
     -0.52475      1.97640      3.32902         0.002395      0.000035     -0.001357
      0.73908     -1.94761      8.23129         0.000118     -0.000972     -0.000451
      0.77297     -1.94698     11.44368         0.000275     -0.000204     -0.000882
      0.93504     -4.99932      8.32795         0.000296     -0.000991      0.000872
      2.13111      0.28468      3.34636        -0.000337      0.000720     -0.001032
      4.98150      1.87582      6.45639         0.000268     -0.000472      0.000387
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30257439 eV

  ML energy  without entropy=     -320.30257439  ML energy(sigma->0) =     -320.30257439

      MLFF:  cpu time      0.0111: real time      0.0119
     LOOP+:  cpu time      0.0111: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.05298811 E(eV): -.32030257E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1787  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59975   -14.35203   -11.83575    -0.24405    -0.29249     0.05203
  in kB     -27.08156   -28.57961   -23.56886    -0.48598    -0.58244     0.10360
  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.   -27.081     -28.579     -23.569      -0.486      -0.582       0.104
  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)
 -----------------------------------------------------------------------------------
      2.16172      0.27458      6.58571         0.000195      0.000129      0.000726
     -4.34573      2.20398      9.07877        -0.001945      0.000147      0.000944
      0.80754     -1.54123      4.81360        -0.003503      0.002953     -0.000072
     -0.14820     -1.08367      5.11240        -0.000705      0.000917      0.000251
      0.75591     -1.96985      3.80322        -0.001156      0.000937     -0.000092
      1.11923     -2.31435      5.52691        -0.000933      0.000505     -0.000232
     -5.06588     -1.74494      9.71492        -0.000777      0.000496      0.000238
     -4.19863     -3.36061      7.80759        -0.000116      0.000493      0.000345
     -3.33294     -0.84733      7.91225        -0.000351      0.000401      0.000422
     -1.68103      0.11352      9.79304        -0.000339      0.001151     -0.000279
     -1.72011      1.33638      2.45334        -0.000217      0.000390      0.001128
     -1.66236      1.07557      7.31820         0.000206     -0.000842     -0.001363
     -0.92844      1.82602      4.89114         0.004911     -0.001994     -0.000133
     -0.79245      3.51606      6.93083        -0.000167     -0.000537     -0.000759
     -0.74061     -1.38333      7.79213        -0.000290     -0.000541      0.000919
     -0.51106     -1.06581     11.92186         0.000026     -0.000072     -0.001095
     -4.57022      1.42409      9.88986        -0.000643      0.000141      0.001697
      0.76980     -3.50467      7.72401        -0.000378     -0.000712      0.000301
      0.88497      5.52065      6.59298         0.000232     -0.000466     -0.000993
      0.82898      1.14269      2.99021         0.001155      0.001002     -0.004510
      0.89365     -1.86607      9.83899         0.001441      0.000019     -0.000394
      0.93630      1.47817      6.75144         0.001075      0.000521      0.004047
      1.57234     -4.92248      9.81548         0.000646     -0.000596      0.000336
      1.92305     -1.12707      7.54197        -0.000250     -0.001189     -0.001522
      1.85110     -0.48046      4.84406        -0.003311      0.002545     -0.000134
     -2.11057      1.00980     12.23245        -0.000132     -0.000559      0.000270
     -5.83235     -1.31817      7.22408        -0.000287      0.000034      0.000177
     -1.66678      5.97606      7.19004         0.000642     -0.001122      0.001394
      3.42580      1.20098      3.54235         0.000271     -0.000659      0.001090
      3.75102      0.87497      6.55882         0.000468     -0.000761     -0.000018
      4.57136      3.37939      6.98789        -0.000391     -0.000114     -0.000622
     -4.60198     -1.82124      8.15953        -0.000613      0.000688      0.000618
     -1.84728     -0.26518      8.21222        -0.000174      0.000107     -0.000116
     -1.84317     -0.32849     11.35359        -0.000163      0.000044     -0.000952
     -0.64079      5.02334      6.36313         0.000093     -0.000625     -0.000044
     -0.56765      1.95745      6.48360         0.002495     -0.000957      0.000870
     -0.52464      1.97640      3.32895         0.002376      0.000038     -0.001345
      0.73909     -1.94765      8.23127         0.000112     -0.000966     -0.000448
      0.77298     -1.94699     11.44364         0.000270     -0.000206     -0.000876
      0.93506     -4.99937      8.32799         0.000293     -0.000983      0.000864
      2.13109      0.28472      3.34631        -0.000333      0.000713     -0.001021
      4.98152      1.87580      6.45641         0.000266     -0.000469      0.000384
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30259061 eV

  ML energy  without entropy=     -320.30259061  ML energy(sigma->0) =     -320.30259061

      MLFF:  cpu time      0.0115: real time      0.0116
     LOOP+:  cpu time      0.0115: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.05451206 E(eV): -.32030259E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1788  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59978   -14.35158   -11.83639    -0.24515    -0.29247     0.05192
  in kB     -27.08162   -28.57870   -23.57015    -0.48817    -0.58239     0.10339
  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.   -27.081     -28.579     -23.570      -0.488      -0.582       0.103
  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)
 -----------------------------------------------------------------------------------
      2.16173      0.27459      6.58575         0.000193      0.000131      0.000717
     -4.34594      2.20398      9.07887        -0.001926      0.000153      0.000938
      0.80712     -1.54088      4.81358        -0.003459      0.002918     -0.000070
     -0.14854     -1.08322      5.11249        -0.000696      0.000906      0.000249
      0.75536     -1.96942      3.80317        -0.001142      0.000927     -0.000089
      1.11876     -2.31411      5.52680        -0.000920      0.000500     -0.000229
     -5.06593     -1.74490      9.71494        -0.000776      0.000490      0.000235
     -4.19864     -3.36058      7.80762        -0.000110      0.000491      0.000344
     -3.33296     -0.84731      7.91228        -0.000352      0.000404      0.000422
     -1.68106      0.11361      9.79302        -0.000335      0.001143     -0.000278
     -1.72013      1.33641      2.45344        -0.000211      0.000389      0.001116
     -1.66235      1.07551      7.31809         0.000210     -0.000838     -0.001353
     -0.92803      1.82584      4.89113         0.004863     -0.001972     -0.000133
     -0.79246      3.51602      6.93077        -0.000167     -0.000533     -0.000752
     -0.74062     -1.38336      7.79221        -0.000295     -0.000546      0.000913
     -0.51106     -1.06581     11.92177         0.000025     -0.000072     -0.001087
     -4.57027      1.42406      9.88997        -0.000636      0.000162      0.001698
      0.76976     -3.50472      7.72404        -0.000370     -0.000706      0.000296
      0.88499      5.52062      6.59291         0.000230     -0.000464     -0.000991
      0.82908      1.14278      2.98983         0.001143      0.000991     -0.004463
      0.89377     -1.86607      9.83896         0.001427      0.000015     -0.000391
      0.93638      1.47821      6.75179         0.001069      0.000521      0.004000
      1.57240     -4.92253      9.81550         0.000639     -0.000591      0.000332
      1.92304     -1.12717      7.54184        -0.000256     -0.001173     -0.001508
      1.85081     -0.48025      4.84405        -0.003275      0.002520     -0.000134
     -2.11057      1.00976     12.23247        -0.000133     -0.000559      0.000268
     -5.83237     -1.31817      7.22410        -0.000285      0.000031      0.000173
     -1.66673      5.97597      7.19016         0.000638     -0.001109      0.001383
      3.42583      1.20091      3.54244         0.000266     -0.000649      0.001080
      3.75106      0.87491      6.55881         0.000465     -0.000757     -0.000014
      4.57133      3.37938      6.98784        -0.000389     -0.000115     -0.000616
     -4.60200     -1.82121      8.15956        -0.000610      0.000682      0.000613
     -1.84728     -0.26518      8.21221        -0.000174      0.000103     -0.000114
     -1.84317     -0.32848     11.35355        -0.000163      0.000041     -0.000947
     -0.64078      5.02332      6.36313         0.000089     -0.000620     -0.000045
     -0.56754      1.95741      6.48365         0.002474     -0.000947      0.000858
     -0.52453      1.97640      3.32889         0.002357      0.000040     -0.001331
      0.73910     -1.94769      8.23125         0.000105     -0.000961     -0.000445
      0.77300     -1.94700     11.44360         0.000264     -0.000209     -0.000870
      0.93507     -4.99941      8.32803         0.000290     -0.000975      0.000857
      2.13107      0.28475      3.34626        -0.000329      0.000706     -0.001009
      4.98153      1.87578      6.45642         0.000265     -0.000467      0.000382
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30260667 eV

  ML energy  without entropy=     -320.30260667  ML energy(sigma->0) =     -320.30260667

      MLFF:  cpu time      0.0100: real time      0.0160
     LOOP+:  cpu time      0.0100: real time      0.0160

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.05603575 E(eV): -.32030261E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1789  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59981   -14.35112   -11.83704    -0.24625    -0.29244     0.05182
  in kB     -27.08168   -28.57780   -23.57143    -0.49036    -0.58235     0.10318
  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.   -27.081     -28.578     -23.571      -0.490      -0.582       0.103
  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)
 -----------------------------------------------------------------------------------
      2.16174      0.27459      6.58579         0.000191      0.000134      0.000709
     -4.34616      2.20397      9.07896        -0.001907      0.000158      0.000933
      0.80670     -1.54054      4.81357        -0.003417      0.002883     -0.000067
     -0.14888     -1.08277      5.11259        -0.000687      0.000894      0.000247
      0.75482     -1.96898      3.80313        -0.001128      0.000917     -0.000088
      1.11830     -2.31387      5.52670        -0.000908      0.000495     -0.000227
     -5.06599     -1.74485      9.71496        -0.000775      0.000483      0.000232
     -4.19866     -3.36054      7.80764        -0.000104      0.000488      0.000342
     -3.33298     -0.84729      7.91231        -0.000353      0.000406      0.000422
     -1.68109      0.11370      9.79300        -0.000331      0.001135     -0.000276
     -1.72015      1.33643      2.45353        -0.000206      0.000388      0.001104
     -1.66234      1.07545      7.31799         0.000215     -0.000835     -0.001344
     -0.92762      1.82567      4.89112         0.004815     -0.001949     -0.000134
     -0.79247      3.51598      6.93070        -0.000168     -0.000530     -0.000744
     -0.74064     -1.38339      7.79228        -0.000300     -0.000550      0.000908
     -0.51105     -1.06582     11.92169         0.000024     -0.000073     -0.001078
     -4.57033      1.42403      9.89009        -0.000628      0.000182      0.001697
      0.76972     -3.50478      7.72407        -0.000361     -0.000700      0.000291
      0.88501      5.52059      6.59284         0.000229     -0.000463     -0.000990
      0.82918      1.14287      2.98945         0.001132      0.000979     -0.004416
      0.89389     -1.86606      9.83893         0.001412      0.000011     -0.000389
      0.93647      1.47825      6.75214         0.001062      0.000521      0.003952
      1.57245     -4.92257      9.81553         0.000632     -0.000587      0.000329
      1.92304     -1.12728      7.54172        -0.000262     -0.001156     -0.001494
      1.85052     -0.48004      4.84404        -0.003239      0.002495     -0.000133
     -2.11058      1.00972     12.23249        -0.000135     -0.000557      0.000267
     -5.83239     -1.31816      7.22412        -0.000283      0.000028      0.000169
     -1.66667      5.97587      7.19027         0.000633     -0.001096      0.001371
      3.42585      1.20085      3.54253         0.000261     -0.000639      0.001071
      3.75109      0.87485      6.55880         0.000463     -0.000753     -0.000010
      4.57130      3.37937      6.98779        -0.000387     -0.000115     -0.000611
     -4.60203     -1.82118      8.15958        -0.000608      0.000677      0.000609
     -1.84729     -0.26517      8.21221        -0.000174      0.000099     -0.000113
     -1.84318     -0.32848     11.35351        -0.000164      0.000038     -0.000942
     -0.64078      5.02329      6.36313         0.000084     -0.000616     -0.000047
     -0.56742      1.95736      6.48370         0.002452     -0.000936      0.000845
     -0.52442      1.97640      3.32883         0.002337      0.000043     -0.001318
      0.73911     -1.94774      8.23123         0.000098     -0.000955     -0.000442
      0.77301     -1.94700     11.44357         0.000259     -0.000211     -0.000864
      0.93509     -4.99946      8.32808         0.000287     -0.000967      0.000849
      2.13106      0.28478      3.34621        -0.000325      0.000700     -0.000998
      4.98154      1.87576      6.45644         0.000263     -0.000465      0.000379
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30262258 eV

  ML energy  without entropy=     -320.30262258  ML energy(sigma->0) =     -320.30262258

      MLFF:  cpu time      0.0102: real time      0.0159
     LOOP+:  cpu time      0.0102: real time      0.0159

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.05755918 E(eV): -.32030262E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1790  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59984   -14.35067   -11.83768    -0.24734    -0.29242     0.05172
  in kB     -27.08174   -28.57690   -23.57272    -0.49254    -0.58231     0.10298
  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.   -27.082     -28.577     -23.573      -0.493      -0.582       0.103
  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)
 -----------------------------------------------------------------------------------
      2.16175      0.27459      6.58582         0.000190      0.000136      0.000701
     -4.34638      2.20397      9.07906        -0.001888      0.000162      0.000929
      0.80628     -1.54019      4.81356        -0.003375      0.002850     -0.000063
     -0.14922     -1.08233      5.11269        -0.000677      0.000883      0.000244
      0.75427     -1.96855      3.80308        -0.001114      0.000907     -0.000088
      1.11783     -2.31363      5.52659        -0.000896      0.000490     -0.000224
     -5.06604     -1.74481      9.71498        -0.000774      0.000477      0.000228
     -4.19868     -3.36050      7.80767        -0.000098      0.000485      0.000340
     -3.33300     -0.84726      7.91234        -0.000355      0.000409      0.000422
     -1.68112      0.11379      9.79298        -0.000326      0.001127     -0.000275
     -1.72017      1.33646      2.45363        -0.000201      0.000386      0.001092
     -1.66234      1.07539      7.31788         0.000220     -0.000832     -0.001334
     -0.92721      1.82550      4.89112         0.004767     -0.001926     -0.000135
     -0.79248      3.51594      6.93064        -0.000169     -0.000525     -0.000737
     -0.74065     -1.38342      7.79235        -0.000305     -0.000554      0.000902
     -0.51105     -1.06582     11.92160         0.000022     -0.000074     -0.001069
     -4.57038      1.42400      9.89021        -0.000619      0.000203      0.001696
      0.76968     -3.50484      7.72410        -0.000352     -0.000695      0.000286
      0.88503      5.52055      6.59277         0.000228     -0.000461     -0.000988
      0.82927      1.14296      2.98906         0.001121      0.000967     -0.004369
      0.89401     -1.86605      9.83890         0.001397      0.000007     -0.000386
      0.93656      1.47828      6.75250         0.001056      0.000521      0.003905
      1.57251     -4.92262      9.81556         0.000625     -0.000583      0.000325
      1.92303     -1.12739      7.54159        -0.000269     -0.001140     -0.001479
      1.85024     -0.47982      4.84402        -0.003203      0.002470     -0.000132
     -2.11059      1.00968     12.23251        -0.000137     -0.000556      0.000266
     -5.83241     -1.31815      7.22414        -0.000282      0.000025      0.000166
     -1.66662      5.97578      7.19039         0.000629     -0.001084      0.001359
      3.42588      1.20079      3.54262         0.000256     -0.000630      0.001061
      3.75113      0.87479      6.55880         0.000462     -0.000749     -0.000007
      4.57127      3.37937      6.98774        -0.000386     -0.000115     -0.000605
     -4.60206     -1.82115      8.15961        -0.000605      0.000672      0.000604
     -1.84729     -0.26516      8.21220        -0.000174      0.000094     -0.000111
     -1.84318     -0.32848     11.35346        -0.000165      0.000034     -0.000937
     -0.64077      5.02326      6.36313         0.000079     -0.000612     -0.000048
     -0.56730      1.95732      6.48374         0.002430     -0.000925      0.000832
     -0.52431      1.97640      3.32876         0.002318      0.000046     -0.001305
      0.73912     -1.94778      8.23121         0.000091     -0.000949     -0.000439
      0.77303     -1.94701     11.44353         0.000253     -0.000213     -0.000858
      0.93510     -4.99951      8.32812         0.000284     -0.000959      0.000841
      2.13104      0.28482      3.34616        -0.000321      0.000694     -0.000987
      4.98155      1.87574      6.45646         0.000261     -0.000463      0.000376
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30263832 eV

  ML energy  without entropy=     -320.30263832  ML energy(sigma->0) =     -320.30263832

      MLFF:  cpu time      0.0140: real time      0.0196
     LOOP+:  cpu time      0.0140: real time      0.0196

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.05908235 E(eV): -.32030264E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1791  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59987   -14.35022   -11.83833    -0.24844    -0.29240     0.05162
  in kB     -27.08180   -28.57601   -23.57400    -0.49473    -0.58227     0.10279
  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.   -27.082     -28.576     -23.574      -0.495      -0.582       0.103
  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)
 -----------------------------------------------------------------------------------
      2.16176      0.27460      6.58586         0.000188      0.000139      0.000692
     -4.34659      2.20396      9.07916        -0.001869      0.000167      0.000924
      0.80586     -1.53984      4.81355        -0.003333      0.002818     -0.000058
     -0.14956     -1.08188      5.11279        -0.000668      0.000871      0.000242
      0.75373     -1.96811      3.80303        -0.001100      0.000896     -0.000089
      1.11737     -2.31339      5.52649        -0.000883      0.000484     -0.000222
     -5.06610     -1.74476      9.71500        -0.000773      0.000470      0.000225
     -4.19870     -3.36046      7.80770        -0.000092      0.000482      0.000339
     -3.33302     -0.84724      7.91237        -0.000356      0.000411      0.000421
     -1.68115      0.11388      9.79295        -0.000321      0.001118     -0.000273
     -1.72020      1.33649      2.45372        -0.000196      0.000385      0.001080
     -1.66233      1.07532      7.31777         0.000225     -0.000829     -0.001324
     -0.92680      1.82532      4.89111         0.004719     -0.001904     -0.000136
     -0.79249      3.51589      6.93057        -0.000170     -0.000521     -0.000729
     -0.74066     -1.38345      7.79242        -0.000310     -0.000558      0.000896
     -0.51105     -1.06583     11.92151         0.000021     -0.000075     -0.001061
     -4.57043      1.42397      9.89032        -0.000611      0.000224      0.001695
      0.76965     -3.50490      7.72413        -0.000343     -0.000689      0.000282
      0.88505      5.52052      6.59269         0.000226     -0.000460     -0.000986
      0.82937      1.14304      2.98868         0.001109      0.000955     -0.004322
      0.89413     -1.86605      9.83886         0.001383      0.000004     -0.000384
      0.93664      1.47832      6.75285         0.001049      0.000521      0.003858
      1.57257     -4.92267      9.81559         0.000618     -0.000578      0.000322
      1.92302     -1.12750      7.54147        -0.000274     -0.001123     -0.001465
      1.84995     -0.47961      4.84401        -0.003167      0.002444     -0.000131
     -2.11059      1.00964     12.23253        -0.000139     -0.000555      0.000264
     -5.83243     -1.31815      7.22415        -0.000280      0.000022      0.000162
     -1.66657      5.97568      7.19050         0.000625     -0.001071      0.001347
      3.42591      1.20073      3.54271         0.000251     -0.000620      0.001051
      3.75116      0.87473      6.55879         0.000460     -0.000744     -0.000003
      4.57124      3.37936      6.98768        -0.000384     -0.000116     -0.000599
     -4.60208     -1.82112      8.15964        -0.000602      0.000666      0.000600
     -1.84730     -0.26515      8.21220        -0.000174      0.000091     -0.000109
     -1.84319     -0.32847     11.35342        -0.000165      0.000031     -0.000932
     -0.64076      5.02323      6.36313         0.000075     -0.000607     -0.000050
     -0.56719      1.95727      6.48379         0.002408     -0.000915      0.000819
     -0.52420      1.97640      3.32870         0.002298      0.000048     -0.001292
      0.73913     -1.94782      8.23119         0.000084     -0.000943     -0.000436
      0.77304     -1.94702     11.44349         0.000248     -0.000215     -0.000852
      0.93512     -4.99955      8.32816         0.000281     -0.000951      0.000833
      2.13103      0.28485      3.34611        -0.000317      0.000688     -0.000975
      4.98157      1.87572      6.45647         0.000260     -0.000461      0.000373
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30265391 eV

  ML energy  without entropy=     -320.30265391  ML energy(sigma->0) =     -320.30265391

      MLFF:  cpu time      0.0120: real time      0.0136
     LOOP+:  cpu time      0.0120: real time      0.0136

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.06060526 E(eV): -.32030265E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1792  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59990   -14.34978   -11.83897    -0.24954    -0.29238     0.05152
  in kB     -27.08186   -28.57512   -23.57528    -0.49691    -0.58223     0.10260
  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.   -27.082     -28.575     -23.575      -0.497      -0.582       0.103
  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)
 -----------------------------------------------------------------------------------
      2.16177      0.27460      6.58590         0.000187      0.000141      0.000684
     -4.34681      2.20396      9.07926        -0.001850      0.000172      0.000918
      0.80544     -1.53949      4.81353        -0.003290      0.002785     -0.000055
     -0.14990     -1.08144      5.11289        -0.000660      0.000860      0.000240
      0.75319     -1.96768      3.80299        -0.001086      0.000886     -0.000089
      1.11691     -2.31315      5.52638        -0.000871      0.000478     -0.000219
     -5.06616     -1.74472      9.71502        -0.000772      0.000464      0.000223
     -4.19871     -3.36042      7.80772        -0.000086      0.000478      0.000337
     -3.33305     -0.84721      7.91240        -0.000357      0.000413      0.000421
     -1.68117      0.11397      9.79293        -0.000317      0.001110     -0.000271
     -1.72022      1.33652      2.45382        -0.000191      0.000384      0.001068
     -1.66232      1.07526      7.31767         0.000230     -0.000826     -0.001314
     -0.92638      1.82515      4.89110         0.004670     -0.001881     -0.000136
     -0.79250      3.51585      6.93051        -0.000171     -0.000516     -0.000722
     -0.74067     -1.38348      7.79249        -0.000314     -0.000563      0.000891
     -0.51104     -1.06583     11.92143         0.000019     -0.000076     -0.001052
     -4.57049      1.42395      9.89044        -0.000603      0.000243      0.001694
      0.76961     -3.50495      7.72415        -0.000334     -0.000683      0.000277
      0.88507      5.52049      6.59262         0.000224     -0.000459     -0.000984
      0.82947      1.14313      2.98829         0.001097      0.000944     -0.004274
      0.89425     -1.86604      9.83883         0.001368     -0.000000     -0.000381
      0.93673      1.47836      6.75320         0.001042      0.000521      0.003811
      1.57262     -4.92272      9.81562         0.000611     -0.000574      0.000318
      1.92301     -1.12760      7.54134        -0.000280     -0.001107     -0.001451
      1.84966     -0.47940      4.84400        -0.003131      0.002419     -0.000130
     -2.11060      1.00960     12.23255        -0.000141     -0.000554      0.000263
     -5.83246     -1.31814      7.22417        -0.000279      0.000019      0.000158
     -1.66652      5.97559      7.19062         0.000621     -0.001059      0.001335
      3.42593      1.20067      3.54280         0.000245     -0.000610      0.001041
      3.75120      0.87467      6.55878         0.000458     -0.000740      0.000001
      4.57121      3.37935      6.98763        -0.000382     -0.000117     -0.000593
     -4.60211     -1.82108      8.15967        -0.000599      0.000661      0.000595
     -1.84731     -0.26515      8.21219        -0.000174      0.000087     -0.000108
     -1.84319     -0.32847     11.35338        -0.000165      0.000028     -0.000926
     -0.64075      5.02321      6.36312         0.000070     -0.000603     -0.000051
     -0.56707      1.95722      6.48383         0.002387     -0.000904      0.000805
     -0.52409      1.97640      3.32863         0.002279      0.000051     -0.001278
      0.73914     -1.94787      8.23117         0.000076     -0.000937     -0.000432
      0.77306     -1.94702     11.44345         0.000242     -0.000217     -0.000846
      0.93513     -4.99960      8.32820         0.000279     -0.000943      0.000825
      2.13101      0.28489      3.34606        -0.000313      0.000682     -0.000964
      4.98158      1.87570      6.45649         0.000258     -0.000459      0.000370
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30266934 eV

  ML energy  without entropy=     -320.30266934  ML energy(sigma->0) =     -320.30266934

      MLFF:  cpu time      0.0111: real time      0.0122
     LOOP+:  cpu time      0.0111: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.06212791 E(eV): -.32030267E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1793  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59993   -14.34933   -11.83962    -0.25063    -0.29237     0.05143
  in kB     -27.08192   -28.57423   -23.57657    -0.49909    -0.58220     0.10242
  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.   -27.082     -28.574     -23.576      -0.499      -0.582       0.102
  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)
 -----------------------------------------------------------------------------------
      2.16178      0.27460      6.58594         0.000186      0.000144      0.000675
     -4.34703      2.20396      9.07935        -0.001830      0.000178      0.000911
      0.80502     -1.53915      4.81352        -0.003247      0.002753     -0.000054
     -0.15024     -1.08099      5.11299        -0.000652      0.000849      0.000238
      0.75264     -1.96725      3.80294        -0.001073      0.000876     -0.000087
      1.11644     -2.31292      5.52628        -0.000859      0.000472     -0.000216
     -5.06621     -1.74467      9.71504        -0.000771      0.000458      0.000221
     -4.19873     -3.36038      7.80775        -0.000080      0.000474      0.000335
     -3.33307     -0.84719      7.91243        -0.000358      0.000415      0.000421
     -1.68120      0.11406      9.79291        -0.000312      0.001101     -0.000269
     -1.72024      1.33655      2.45392        -0.000186      0.000383      0.001056
     -1.66231      1.07520      7.31756         0.000235     -0.000824     -0.001304
     -0.92597      1.82498      4.89109         0.004622     -0.001858     -0.000136
     -0.79251      3.51581      6.93045        -0.000171     -0.000511     -0.000714
     -0.74069     -1.38351      7.79257        -0.000318     -0.000567      0.000885
     -0.51104     -1.06584     11.92134         0.000018     -0.000076     -0.001043
     -4.57054      1.42392      9.89056        -0.000596      0.000261      0.001694
      0.76957     -3.50501      7.72418        -0.000326     -0.000678      0.000272
      0.88509      5.52045      6.59255         0.000221     -0.000458     -0.000982
      0.82957      1.14322      2.98791         0.001085      0.000932     -0.004225
      0.89437     -1.86604      9.83880         0.001353     -0.000004     -0.000378
      0.93681      1.47839      6.75355         0.001036      0.000521      0.003763
      1.57268     -4.92277      9.81564         0.000604     -0.000569      0.000316
      1.92300     -1.12771      7.54121        -0.000286     -0.001090     -0.001437
      1.84938     -0.47918      4.84399        -0.003095      0.002394     -0.000129
     -2.11061      1.00956     12.23257        -0.000142     -0.000552      0.000262
     -5.83248     -1.31813      7.22419        -0.000277      0.000016      0.000154
     -1.66647      5.97549      7.19073         0.000617     -0.001047      0.001322
      3.42596      1.20061      3.54289         0.000241     -0.000600      0.001031
      3.75124      0.87461      6.55877         0.000456     -0.000736      0.000005
      4.57118      3.37934      6.98758        -0.000380     -0.000118     -0.000587
     -4.60214     -1.82105      8.15970        -0.000596      0.000656      0.000590
     -1.84731     -0.26514      8.21219        -0.000173      0.000084     -0.000107
     -1.84320     -0.32846     11.35334        -0.000165      0.000025     -0.000921
     -0.64075      5.02318      6.36312         0.000065     -0.000599     -0.000053
     -0.56695      1.95718      6.48388         0.002365     -0.000894      0.000792
     -0.52397      1.97640      3.32857         0.002259      0.000054     -0.001265
      0.73915     -1.94791      8.23115         0.000069     -0.000931     -0.000428
      0.77307     -1.94703     11.44341         0.000237     -0.000219     -0.000840
      0.93515     -4.99964      8.32824         0.000276     -0.000935      0.000816
      2.13099      0.28492      3.34601        -0.000309      0.000677     -0.000952
      4.98159      1.87567      6.45651         0.000257     -0.000457      0.000367
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30268461 eV

  ML energy  without entropy=     -320.30268461  ML energy(sigma->0) =     -320.30268461

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.06365030 E(eV): -.32030268E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1794  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59996   -14.34888   -11.84026    -0.25173    -0.29235     0.05135
  in kB     -27.08198   -28.57334   -23.57785    -0.50128    -0.58216     0.10225
  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.   -27.082     -28.573     -23.578      -0.501      -0.582       0.102
  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)
 -----------------------------------------------------------------------------------
      2.16179      0.27461      6.58597         0.000184      0.000146      0.000666
     -4.34725      2.20396      9.07945        -0.001811      0.000184      0.000905
      0.80460     -1.53880      4.81351        -0.003204      0.002719     -0.000054
     -0.15057     -1.08055      5.11309        -0.000645      0.000838      0.000237
      0.75210     -1.96681      3.80290        -0.001059      0.000866     -0.000085
      1.11598     -2.31268      5.52617        -0.000846      0.000466     -0.000213
     -5.06627     -1.74463      9.71506        -0.000769      0.000451      0.000219
     -4.19875     -3.36034      7.80778        -0.000074      0.000471      0.000334
     -3.33309     -0.84716      7.91246        -0.000360      0.000418      0.000420
     -1.68123      0.11415      9.79289        -0.000307      0.001093     -0.000267
     -1.72026      1.33658      2.45401        -0.000180      0.000382      0.001044
     -1.66230      1.07514      7.31745         0.000240     -0.000821     -0.001295
     -0.92556      1.82480      4.89108         0.004573     -0.001835     -0.000136
     -0.79252      3.51576      6.93038        -0.000172     -0.000506     -0.000707
     -0.74070     -1.38355      7.79264        -0.000323     -0.000571      0.000879
     -0.51104     -1.06584     11.92125         0.000016     -0.000077     -0.001034
     -4.57059      1.42390      9.89068        -0.000588      0.000278      0.001694
      0.76953     -3.50507      7.72421        -0.000317     -0.000672      0.000267
      0.88511      5.52042      6.59247         0.000219     -0.000458     -0.000980
      0.82967      1.14331      2.98752         0.001073      0.000920     -0.004177
      0.89449     -1.86603      9.83877         0.001338     -0.000008     -0.000375
      0.93690      1.47843      6.75390         0.001029      0.000522      0.003716
      1.57274     -4.92281      9.81567         0.000597     -0.000565      0.000313
      1.92300     -1.12781      7.54109        -0.000292     -0.001074     -0.001423
      1.84909     -0.47897      4.84398        -0.003058      0.002368     -0.000127
     -2.11061      1.00952     12.23259        -0.000144     -0.000551      0.000260
     -5.83250     -1.31813      7.22420        -0.000275      0.000013      0.000151
     -1.66642      5.97540      7.19085         0.000613     -0.001035      0.001309
      3.42599      1.20055      3.54299         0.000236     -0.000590      0.001022
      3.75127      0.87455      6.55877         0.000454     -0.000731      0.000009
      4.57115      3.37933      6.98753        -0.000378     -0.000119     -0.000581
     -4.60216     -1.82102      8.15973        -0.000593      0.000651      0.000584
     -1.84732     -0.26513      8.21218        -0.000173      0.000081     -0.000105
     -1.84321     -0.32846     11.35330        -0.000165      0.000022     -0.000915
     -0.64074      5.02315      6.36312         0.000061     -0.000594     -0.000054
     -0.56684      1.95713      6.48393         0.002344     -0.000883      0.000778
     -0.52386      1.97640      3.32850         0.002239      0.000057     -0.001252
      0.73916     -1.94795      8.23113         0.000062     -0.000925     -0.000425
      0.77309     -1.94704     11.44337         0.000232     -0.000220     -0.000834
      0.93516     -4.99969      8.32828         0.000273     -0.000927      0.000808
      2.13098      0.28495      3.34596        -0.000305      0.000671     -0.000940
      4.98160      1.87565      6.45653         0.000255     -0.000454      0.000364
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30269973 eV

  ML energy  without entropy=     -320.30269973  ML energy(sigma->0) =     -320.30269973

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.06517244 E(eV): -.32030270E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1795  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.59999   -14.34844   -11.84091    -0.25282    -0.29233     0.05126
  in kB     -27.08204   -28.57246   -23.57915    -0.50345    -0.58213     0.10208
  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.   -27.082     -28.572     -23.579      -0.504      -0.582       0.102
  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)
 -----------------------------------------------------------------------------------
      2.16180      0.27461      6.58601         0.000183      0.000148      0.000657
     -4.34747      2.20396      9.07955        -0.001791      0.000188      0.000899
      0.80418     -1.53845      4.81350        -0.003161      0.002685     -0.000054
     -0.15091     -1.08011      5.11319        -0.000637      0.000827      0.000235
      0.75156     -1.96638      3.80285        -0.001046      0.000857     -0.000082
      1.11553     -2.31244      5.52607        -0.000835      0.000460     -0.000210
     -5.06633     -1.74458      9.71508        -0.000768      0.000445      0.000217
     -4.19876     -3.36030      7.80781        -0.000068      0.000467      0.000332
     -3.33311     -0.84713      7.91249        -0.000361      0.000420      0.000420
     -1.68126      0.11425      9.79287        -0.000302      0.001084     -0.000265
     -1.72028      1.33661      2.45411        -0.000175      0.000381      0.001032
     -1.66229      1.07507      7.31734         0.000245     -0.000819     -0.001286
     -0.92514      1.82463      4.89107         0.004524     -0.001812     -0.000135
     -0.79254      3.51572      6.93032        -0.000173     -0.000500     -0.000699
     -0.74072     -1.38358      7.79271        -0.000327     -0.000574      0.000873
     -0.51103     -1.06585     11.92116         0.000015     -0.000078     -0.001025
     -4.57065      1.42388      9.89080        -0.000579      0.000296      0.001693
      0.76949     -3.50513      7.72424        -0.000308     -0.000666      0.000262
      0.88513      5.52038      6.59240         0.000216     -0.000457     -0.000978
      0.82977      1.14340      2.98714         0.001060      0.000909     -0.004127
      0.89461     -1.86603      9.83874         0.001323     -0.000012     -0.000372
      0.93699      1.47847      6.75425         0.001021      0.000522      0.003669
      1.57279     -4.92286      9.81570         0.000590     -0.000560      0.000310
      1.92299     -1.12792      7.54096        -0.000298     -0.001057     -0.001408
      1.84880     -0.47875      4.84396        -0.003022      0.002343     -0.000125
     -2.11062      1.00948     12.23261        -0.000145     -0.000550      0.000258
     -5.83252     -1.31812      7.22422        -0.000274      0.000010      0.000147
     -1.66637      5.97530      7.19096         0.000609     -0.001023      0.001296
      3.42601      1.20049      3.54308         0.000232     -0.000580      0.001012
      3.75131      0.87449      6.55876         0.000452     -0.000727      0.000012
      4.57112      3.37933      6.98748        -0.000376     -0.000120     -0.000575
     -4.60219     -1.82099      8.15975        -0.000590      0.000646      0.000579
     -1.84733     -0.26513      8.21218        -0.000173      0.000078     -0.000104
     -1.84321     -0.32846     11.35325        -0.000164      0.000019     -0.000909
     -0.64073      5.02312      6.36312         0.000057     -0.000589     -0.000056
     -0.56672      1.95709      6.48397         0.002322     -0.000873      0.000764
     -0.52375      1.97640      3.32844         0.002219      0.000060     -0.001238
      0.73917     -1.94800      8.23111         0.000055     -0.000919     -0.000421
      0.77310     -1.94705     11.44333         0.000226     -0.000222     -0.000828
      0.93518     -4.99973      8.32832         0.000270     -0.000919      0.000800
      2.13096      0.28499      3.34591        -0.000301      0.000666     -0.000928
      4.98162      1.87563      6.45654         0.000254     -0.000452      0.000361
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30271468 eV

  ML energy  without entropy=     -320.30271468  ML energy(sigma->0) =     -320.30271468

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.06669432 E(eV): -.32030271E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1796  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60002   -14.34800   -11.84156    -0.25392    -0.29231     0.05118
  in kB     -27.08211   -28.57159   -23.58044    -0.50563    -0.58209     0.10192
  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.   -27.082     -28.571     -23.580      -0.506      -0.582       0.102
  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)
 -----------------------------------------------------------------------------------
      2.16181      0.27461      6.58605         0.000182      0.000150      0.000647
     -4.34768      2.20396      9.07965        -0.001772      0.000192      0.000894
      0.80377     -1.53810      4.81348        -0.003119      0.002652     -0.000053
     -0.15125     -1.07966      5.11329        -0.000629      0.000816      0.000233
      0.75102     -1.96594      3.80280        -0.001033      0.000847     -0.000080
      1.11507     -2.31220      5.52596        -0.000823      0.000455     -0.000208
     -5.06639     -1.74454      9.71510        -0.000767      0.000439      0.000215
     -4.19878     -3.36026      7.80783        -0.000063      0.000464      0.000330
     -3.33314     -0.84711      7.91252        -0.000362      0.000422      0.000419
     -1.68129      0.11434      9.79285        -0.000298      0.001075     -0.000263
     -1.72030      1.33664      2.45421        -0.000170      0.000380      0.001019
     -1.66228      1.07501      7.31723         0.000251     -0.000817     -0.001276
     -0.92473      1.82446      4.89106         0.004475     -0.001789     -0.000135
     -0.79255      3.51567      6.93025        -0.000174     -0.000495     -0.000692
     -0.74073     -1.38362      7.79278        -0.000331     -0.000578      0.000867
     -0.51103     -1.06585     11.92107         0.000014     -0.000079     -0.001016
     -4.57070      1.42386      9.89092        -0.000571      0.000315      0.001691
      0.76946     -3.50519      7.72427        -0.000300     -0.000661      0.000257
      0.88515      5.52035      6.59232         0.000212     -0.000456     -0.000976
      0.82986      1.14348      2.98675         0.001048      0.000897     -0.004078
      0.89473     -1.86602      9.83871         0.001308     -0.000016     -0.000369
      0.93708      1.47851      6.75460         0.001014      0.000522      0.003621
      1.57285     -4.92291      9.81573         0.000584     -0.000555      0.000308
      1.92297     -1.12803      7.54083        -0.000304     -0.001041     -0.001393
      1.84851     -0.47854      4.84395        -0.002985      0.002318     -0.000123
     -2.11063      1.00944     12.23263        -0.000146     -0.000549      0.000257
     -5.83255     -1.31811      7.22424        -0.000272      0.000007      0.000143
     -1.66632      5.97521      7.19108         0.000605     -0.001012      0.001283
      3.42604      1.20043      3.54317         0.000228     -0.000570      0.001002
      3.75135      0.87443      6.55875         0.000450     -0.000723      0.000016
      4.57109      3.37932      6.98743        -0.000374     -0.000121     -0.000569
     -4.60222     -1.82096      8.15978        -0.000586      0.000640      0.000573
     -1.84733     -0.26512      8.21217        -0.000173      0.000075     -0.000103
     -1.84322     -0.32845     11.35321        -0.000164      0.000017     -0.000903
     -0.64073      5.02309      6.36312         0.000052     -0.000585     -0.000058
     -0.56660      1.95704      6.48402         0.002301     -0.000863      0.000750
     -0.52364      1.97640      3.32838         0.002198      0.000063     -0.001225
      0.73918     -1.94804      8.23109         0.000048     -0.000913     -0.000417
      0.77312     -1.94705     11.44329         0.000221     -0.000224     -0.000821
      0.93519     -4.99978      8.32837         0.000267     -0.000911      0.000791
      2.13094      0.28502      3.34586        -0.000297      0.000661     -0.000916
      4.98163      1.87561      6.45656         0.000253     -0.000449      0.000358
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30272948 eV

  ML energy  without entropy=     -320.30272948  ML energy(sigma->0) =     -320.30272948

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.06821595 E(eV): -.32030273E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1797  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60005   -14.34757   -11.84221    -0.25501    -0.29230     0.05111
  in kB     -27.08217   -28.57072   -23.58173    -0.50781    -0.58206     0.10177
  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.   -27.082     -28.571     -23.582      -0.508      -0.582       0.102
  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)
 -----------------------------------------------------------------------------------
      2.16182      0.27462      6.58609         0.000181      0.000152      0.000638
     -4.34790      2.20396      9.07975        -0.001753      0.000196      0.000889
      0.80335     -1.53776      4.81347        -0.003078      0.002619     -0.000050
     -0.15158     -1.07922      5.11339        -0.000619      0.000804      0.000231
      0.75048     -1.96551      3.80276        -0.001020      0.000836     -0.000078
      1.11461     -2.31196      5.52586        -0.000811      0.000450     -0.000207
     -5.06644     -1.74449      9.71512        -0.000765      0.000432      0.000213
     -4.19879     -3.36022      7.80786        -0.000057      0.000461      0.000328
     -3.33316     -0.84708      7.91255        -0.000363      0.000423      0.000419
     -1.68132      0.11443      9.79282        -0.000293      0.001066     -0.000261
     -1.72033      1.33667      2.45430        -0.000165      0.000379      0.001007
     -1.66227      1.07494      7.31712         0.000256     -0.000815     -0.001267
     -0.92431      1.82428      4.89105         0.004426     -0.001766     -0.000134
     -0.79256      3.51563      6.93019        -0.000174     -0.000490     -0.000684
     -0.74075     -1.38365      7.79286        -0.000335     -0.000581      0.000861
     -0.51103     -1.06586     11.92099         0.000012     -0.000079     -0.001007
     -4.57075      1.42384      9.89105        -0.000562      0.000333      0.001689
      0.76942     -3.50525      7.72429        -0.000291     -0.000655      0.000252
      0.88517      5.52031      6.59225         0.000209     -0.000455     -0.000974
      0.82996      1.14357      2.98637         0.001035      0.000886     -0.004028
      0.89486     -1.86602      9.83868         0.001293     -0.000019     -0.000366
      0.93716      1.47855      6.75495         0.001006      0.000522      0.003574
      1.57290     -4.92296      9.81576         0.000577     -0.000551      0.000305
      1.92296     -1.12813      7.54070        -0.000310     -0.001025     -0.001379
      1.84823     -0.47832      4.84394        -0.002948      0.002293     -0.000121
     -2.11063      1.00940     12.23266        -0.000148     -0.000548      0.000255
     -5.83257     -1.31811      7.22425        -0.000270      0.000004      0.000139
     -1.66626      5.97511      7.19120         0.000601     -0.001000      0.001270
      3.42607      1.20037      3.54326         0.000224     -0.000560      0.000992
      3.75139      0.87437      6.55874         0.000448     -0.000719      0.000020
      4.57106      3.37931      6.98737        -0.000372     -0.000122     -0.000563
     -4.60224     -1.82092      8.15981        -0.000583      0.000635      0.000568
     -1.84734     -0.26511      8.21217        -0.000172      0.000072     -0.000102
     -1.84322     -0.32845     11.35317        -0.000163      0.000014     -0.000897
     -0.64072      5.02307      6.36312         0.000048     -0.000580     -0.000059
     -0.56648      1.95699      6.48406         0.002280     -0.000852      0.000736
     -0.52353      1.97639      3.32831         0.002178      0.000066     -0.001211
      0.73919     -1.94808      8.23107         0.000042     -0.000907     -0.000414
      0.77313     -1.94706     11.44325         0.000216     -0.000226     -0.000815
      0.93521     -4.99983      8.32841         0.000264     -0.000903      0.000783
      2.13093      0.28506      3.34581        -0.000293      0.000656     -0.000905
      4.98164      1.87559      6.45658         0.000252     -0.000447      0.000355
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30274412 eV

  ML energy  without entropy=     -320.30274412  ML energy(sigma->0) =     -320.30274412

      MLFF:  cpu time      0.0104: real time      0.0138
     LOOP+:  cpu time      0.0104: real time      0.0138

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.06973732 E(eV): -.32030274E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1798  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60008   -14.34713   -11.84286    -0.25610    -0.29228     0.05104
  in kB     -27.08224   -28.56986   -23.58303    -0.50998    -0.58203     0.10163
  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.   -27.082     -28.570     -23.583      -0.510      -0.582       0.102
  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)
 -----------------------------------------------------------------------------------
      2.16183      0.27462      6.58612         0.000181      0.000154      0.000628
     -4.34812      2.20396      9.07985        -0.001733      0.000199      0.000883
      0.80293     -1.53741      4.81346        -0.003038      0.002587     -0.000047
     -0.15192     -1.07878      5.11349        -0.000610      0.000793      0.000229
      0.74993     -1.96508      3.80271        -0.001007      0.000825     -0.000078
      1.11415     -2.31172      5.52575        -0.000800      0.000444     -0.000205
     -5.06650     -1.74445      9.71514        -0.000764      0.000426      0.000211
     -4.19881     -3.36018      7.80789        -0.000051      0.000458      0.000327
     -3.33319     -0.84705      7.91258        -0.000364      0.000425      0.000418
     -1.68135      0.11453      9.79280        -0.000288      0.001057     -0.000259
     -1.72035      1.33669      2.45440        -0.000159      0.000377      0.000995
     -1.66226      1.07488      7.31701         0.000261     -0.000813     -0.001258
     -0.92390      1.82411      4.89104         0.004377     -0.001743     -0.000134
     -0.79257      3.51559      6.93012        -0.000175     -0.000485     -0.000677
     -0.74076     -1.38369      7.79293        -0.000339     -0.000584      0.000855
     -0.51102     -1.06586     11.92090         0.000011     -0.000080     -0.000998
     -4.57081      1.42382      9.89117        -0.000554      0.000351      0.001687
      0.76938     -3.50531      7.72432        -0.000282     -0.000649      0.000247
      0.88519      5.52028      6.59217         0.000206     -0.000454     -0.000972
      0.83006      1.14366      2.98598         0.001022      0.000874     -0.003978
      0.89498     -1.86601      9.83864         0.001278     -0.000023     -0.000363
      0.93725      1.47859      6.75530         0.000998      0.000523      0.003526
      1.57296     -4.92301      9.81578         0.000570     -0.000546      0.000302
      1.92295     -1.12824      7.54058        -0.000316     -0.001008     -0.001364
      1.84794     -0.47811      4.84393        -0.002911      0.002268     -0.000118
     -2.11064      1.00936     12.23268        -0.000149     -0.000547      0.000253
     -5.83259     -1.31810      7.22427        -0.000268      0.000002      0.000136
     -1.66621      5.97502      7.19131         0.000596     -0.000987      0.001257
      3.42609      1.20031      3.54335         0.000220     -0.000549      0.000982
      3.75142      0.87430      6.55874         0.000445     -0.000715      0.000023
      4.57103      3.37930      6.98732        -0.000371     -0.000123     -0.000558
     -4.60227     -1.82089      8.15984        -0.000580      0.000630      0.000562
     -1.84735     -0.26511      8.21216        -0.000171      0.000069     -0.000101
     -1.84323     -0.32845     11.35313        -0.000163      0.000011     -0.000891
     -0.64071      5.02304      6.36312         0.000044     -0.000575     -0.000061
     -0.56636      1.95695      6.48411         0.002260     -0.000841      0.000722
     -0.52342      1.97639      3.32825         0.002156      0.000069     -0.001197
      0.73920     -1.94813      8.23105         0.000035     -0.000902     -0.000410
      0.77314     -1.94707     11.44321         0.000210     -0.000228     -0.000808
      0.93522     -4.99987      8.32845         0.000261     -0.000894      0.000775
      2.13091      0.28509      3.34576        -0.000290      0.000650     -0.000893
      4.98165      1.87557      6.45660         0.000251     -0.000444      0.000352
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30275860 eV

  ML energy  without entropy=     -320.30275860  ML energy(sigma->0) =     -320.30275860

      MLFF:  cpu time      0.0102: real time      0.0155
     LOOP+:  cpu time      0.0102: real time      0.0155

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.07125843 E(eV): -.32030276E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1799  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60012   -14.34670   -11.84351    -0.25719    -0.29226     0.05097
  in kB     -27.08230   -28.56899   -23.58431    -0.51215    -0.58199     0.10150
  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.   -27.082     -28.569     -23.584      -0.512      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16184      0.27463      6.58616         0.000180      0.000156      0.000619
     -4.34834      2.20396      9.07995        -0.001714      0.000204      0.000877
      0.80252     -1.53706      4.81345        -0.002998      0.002556     -0.000044
     -0.15225     -1.07834      5.11359        -0.000601      0.000781      0.000227
      0.74939     -1.96464      3.80267        -0.000994      0.000814     -0.000078
      1.11370     -2.31148      5.52565        -0.000788      0.000439     -0.000203
     -5.06656     -1.74440      9.71516        -0.000762      0.000420      0.000208
     -4.19882     -3.36014      7.80792        -0.000046      0.000455      0.000325
     -3.33321     -0.84702      7.91262        -0.000365      0.000427      0.000418
     -1.68137      0.11462      9.79278        -0.000283      0.001048     -0.000257
     -1.72037      1.33672      2.45449        -0.000154      0.000376      0.000983
     -1.66225      1.07481      7.31690         0.000266     -0.000810     -0.001249
     -0.92348      1.82394      4.89103         0.004327     -0.001720     -0.000133
     -0.79258      3.51554      6.93006        -0.000176     -0.000480     -0.000669
     -0.74078     -1.38372      7.79301        -0.000343     -0.000588      0.000848
     -0.51102     -1.06587     11.92081         0.000010     -0.000081     -0.000989
     -4.57086      1.42381      9.89130        -0.000545      0.000367      0.001685
      0.76934     -3.50537      7.72435        -0.000274     -0.000643      0.000242
      0.88521      5.52024      6.59210         0.000203     -0.000453     -0.000969
      0.83016      1.14375      2.98560         0.001010      0.000862     -0.003927
      0.89510     -1.86601      9.83861         0.001263     -0.000027     -0.000360
      0.93734      1.47863      6.75565         0.000991      0.000523      0.003479
      1.57302     -4.92306      9.81581         0.000563     -0.000541      0.000299
      1.92294     -1.12834      7.54045        -0.000322     -0.000992     -0.001349
      1.84765     -0.47789      4.84392        -0.002874      0.002243     -0.000116
     -2.11065      1.00931     12.23270        -0.000150     -0.000546      0.000251
     -5.83262     -1.31810      7.22429        -0.000266     -0.000001      0.000132
     -1.66616      5.97492      7.19143         0.000592     -0.000975      0.001245
      3.42612      1.20025      3.54344         0.000216     -0.000539      0.000972
      3.75146      0.87424      6.55873         0.000443     -0.000711      0.000027
      4.57100      3.37929      6.98727        -0.000369     -0.000124     -0.000552
     -4.60230     -1.82086      8.15987        -0.000577      0.000624      0.000557
     -1.84736     -0.26510      8.21216        -0.000170      0.000066     -0.000100
     -1.84324     -0.32844     11.35308        -0.000163      0.000008     -0.000885
     -0.64071      5.02301      6.36312         0.000040     -0.000570     -0.000063
     -0.56624      1.95690      6.48415         0.002239     -0.000830      0.000708
     -0.52330      1.97639      3.32818         0.002135      0.000071     -0.001183
      0.73921     -1.94817      8.23103         0.000028     -0.000896     -0.000407
      0.77316     -1.94708     11.44317         0.000205     -0.000230     -0.000801
      0.93524     -4.99992      8.32849         0.000258     -0.000886      0.000766
      2.13090      0.28513      3.34571        -0.000286      0.000645     -0.000881
      4.98167      1.87554      6.45661         0.000250     -0.000441      0.000349
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30277291 eV

  ML energy  without entropy=     -320.30277291  ML energy(sigma->0) =     -320.30277291

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.07277929 E(eV): -.32030277E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1800  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60015   -14.34627   -11.84415    -0.25828    -0.29225     0.05091
  in kB     -27.08237   -28.56813   -23.58560    -0.51433    -0.58197     0.10137
  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.   -27.082     -28.568     -23.585      -0.514      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16185      0.27463      6.58620         0.000179      0.000157      0.000609
     -4.34856      2.20396      9.08005        -0.001694      0.000209      0.000870
      0.80210     -1.53672      4.81344        -0.002957      0.002523     -0.000042
     -0.15259     -1.07790      5.11370        -0.000593      0.000770      0.000225
      0.74885     -1.96421      3.80262        -0.000981      0.000803     -0.000077
      1.11325     -2.31124      5.52554        -0.000777      0.000433     -0.000200
     -5.06662     -1.74436      9.71518        -0.000761      0.000413      0.000205
     -4.19884     -3.36010      7.80794        -0.000040      0.000453      0.000323
     -3.33323     -0.84700      7.91265        -0.000366      0.000429      0.000417
     -1.68140      0.11471      9.79276        -0.000277      0.001039     -0.000256
     -1.72039      1.33675      2.45459        -0.000149      0.000374      0.000970
     -1.66223      1.07475      7.31679         0.000272     -0.000808     -0.001240
     -0.92307      1.82376      4.89102         0.004278     -0.001697     -0.000133
     -0.79259      3.51550      6.92999        -0.000177     -0.000476     -0.000662
     -0.74080     -1.38376      7.79308        -0.000347     -0.000590      0.000842
     -0.51102     -1.06588     11.92072         0.000008     -0.000082     -0.000979
     -4.57092      1.42379      9.89142        -0.000537      0.000383      0.001684
      0.76931     -3.50542      7.72438        -0.000265     -0.000637      0.000237
      0.88523      5.52021      6.59202         0.000201     -0.000451     -0.000967
      0.83026      1.14383      2.98521         0.000997      0.000850     -0.003876
      0.89522     -1.86600      9.83858         0.001247     -0.000030     -0.000357
      0.93743      1.47866      6.75600         0.000983      0.000523      0.003431
      1.57307     -4.92311      9.81584         0.000556     -0.000537      0.000296
      1.92293     -1.12845      7.54032        -0.000328     -0.000976     -0.001334
      1.84737     -0.47767      4.84390        -0.002837      0.002218     -0.000114
     -2.11066      1.00927     12.23272        -0.000151     -0.000544      0.000249
     -5.83264     -1.31809      7.22430        -0.000264     -0.000004      0.000129
     -1.66611      5.97483      7.19155         0.000587     -0.000962      0.001232
      3.42614      1.20019      3.54354         0.000212     -0.000529      0.000963
      3.75150      0.87418      6.55873         0.000441     -0.000707      0.000030
      4.57097      3.37928      6.98722        -0.000367     -0.000124     -0.000546
     -4.60233     -1.82082      8.15990        -0.000573      0.000619      0.000552
     -1.84736     -0.26509      8.21215        -0.000170      0.000063     -0.000099
     -1.84324     -0.32844     11.35304        -0.000163      0.000005     -0.000879
     -0.64070      5.02298      6.36312         0.000036     -0.000565     -0.000065
     -0.56613      1.95686      6.48420         0.002218     -0.000819      0.000694
     -0.52319      1.97640      3.32812         0.002113      0.000075     -0.001169
      0.73921     -1.94822      8.23101         0.000021     -0.000890     -0.000403
      0.77317     -1.94709     11.44313         0.000200     -0.000232     -0.000794
      0.93525     -4.99997      8.32853         0.000255     -0.000878      0.000758
      2.13088      0.28516      3.34566        -0.000282      0.000639     -0.000870
      4.98168      1.87552      6.45663         0.000249     -0.000438      0.000346
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30278707 eV

  ML energy  without entropy=     -320.30278707  ML energy(sigma->0) =     -320.30278707

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.07429989 E(eV): -.32030279E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1801  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60018   -14.34584   -11.84480    -0.25938    -0.29224     0.05085
  in kB     -27.08243   -28.56728   -23.58689    -0.51650    -0.58194     0.10125
  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.   -27.082     -28.567     -23.587      -0.517      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16186      0.27463      6.58624         0.000178      0.000159      0.000600
     -4.34878      2.20397      9.08016        -0.001674      0.000213      0.000863
      0.80169     -1.53637      4.81343        -0.002915      0.002491     -0.000042
     -0.15292     -1.07746      5.11380        -0.000585      0.000760      0.000224
      0.74831     -1.96377      3.80258        -0.000969      0.000793     -0.000076
      1.11279     -2.31101      5.52544        -0.000765      0.000427     -0.000197
     -5.06668     -1.74432      9.71520        -0.000759      0.000407      0.000201
     -4.19885     -3.36006      7.80797        -0.000035      0.000450      0.000321
     -3.33326     -0.84697      7.91268        -0.000367      0.000430      0.000416
     -1.68143      0.11481      9.79274        -0.000272      0.001029     -0.000254
     -1.72041      1.33679      2.45469        -0.000144      0.000372      0.000958
     -1.66222      1.07468      7.31668         0.000277     -0.000806     -0.001232
     -0.92265      1.82359      4.89101         0.004228     -0.001673     -0.000133
     -0.79261      3.51545      6.92993        -0.000178     -0.000472     -0.000654
     -0.74082     -1.38380      7.79316        -0.000351     -0.000593      0.000836
     -0.51101     -1.06588     11.92063         0.000007     -0.000083     -0.000970
     -4.57097      1.42378      9.89155        -0.000528      0.000398      0.001683
      0.76927     -3.50548      7.72441        -0.000257     -0.000632      0.000232
      0.88525      5.52017      6.59194         0.000199     -0.000449     -0.000964
      0.83036      1.14392      2.98482         0.000985      0.000838     -0.003825
      0.89534     -1.86600      9.83855         0.001232     -0.000034     -0.000353
      0.93752      1.47870      6.75635         0.000976      0.000523      0.003384
      1.57313     -4.92316      9.81587         0.000549     -0.000532      0.000292
      1.92291     -1.12855      7.54019        -0.000334     -0.000959     -0.001319
      1.84708     -0.47746      4.84389        -0.002800      0.002193     -0.000112
     -2.11066      1.00923     12.23274        -0.000152     -0.000543      0.000247
     -5.83266     -1.31809      7.22432        -0.000262     -0.000007      0.000125
     -1.66605      5.97473      7.19166         0.000583     -0.000949      0.001219
      3.42617      1.20013      3.54363         0.000207     -0.000519      0.000953
      3.75154      0.87412      6.55872         0.000439     -0.000703      0.000033
      4.57094      3.37928      6.98717        -0.000365     -0.000125     -0.000540
     -4.60236     -1.82079      8.15993        -0.000570      0.000613      0.000547
     -1.84737     -0.26509      8.21215        -0.000169      0.000059     -0.000098
     -1.84325     -0.32844     11.35300        -0.000163      0.000002     -0.000873
     -0.64070      5.02295      6.36312         0.000032     -0.000560     -0.000067
     -0.56601      1.95681      6.48424         0.002198     -0.000808      0.000680
     -0.52308      1.97640      3.32805         0.002091      0.000078     -0.001154
      0.73922     -1.94826      8.23099         0.000015     -0.000884     -0.000400
      0.77319     -1.94710     11.44308         0.000195     -0.000235     -0.000787
      0.93527     -5.00001      8.32857         0.000253     -0.000869      0.000750
      2.13086      0.28519      3.34561        -0.000277      0.000633     -0.000858
      4.98169      1.87550      6.45665         0.000247     -0.000436      0.000343
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30280107 eV

  ML energy  without entropy=     -320.30280107  ML energy(sigma->0) =     -320.30280107

      MLFF:  cpu time      0.0118: real time      0.0120
     LOOP+:  cpu time      0.0118: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.07582023 E(eV): -.32030280E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1802  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60021   -14.34541   -11.84545    -0.26047    -0.29223     0.05079
  in kB     -27.08249   -28.56643   -23.58818    -0.51868    -0.58192     0.10114
  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.   -27.082     -28.566     -23.588      -0.519      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16187      0.27464      6.58627         0.000176      0.000161      0.000590
     -4.34900      2.20397      9.08026        -0.001654      0.000217      0.000857
      0.80127     -1.53603      4.81342        -0.002874      0.002457     -0.000042
     -0.15326     -1.07703      5.11390        -0.000578      0.000750      0.000222
      0.74777     -1.96334      3.80253        -0.000956      0.000783     -0.000074
      1.11234     -2.31077      5.52533        -0.000753      0.000421     -0.000194
     -5.06674     -1.74427      9.71522        -0.000757      0.000401      0.000198
     -4.19887     -3.36002      7.80800        -0.000029      0.000447      0.000319
     -3.33328     -0.84694      7.91271        -0.000368      0.000432      0.000416
     -1.68146      0.11490      9.79271        -0.000267      0.001020     -0.000252
     -1.72043      1.33682      2.45478        -0.000138      0.000371      0.000946
     -1.66221      1.07461      7.31657         0.000282     -0.000804     -0.001223
     -0.92223      1.82342      4.89100         0.004177     -0.001650     -0.000133
     -0.79262      3.51541      6.92986        -0.000178     -0.000468     -0.000647
     -0.74083     -1.38383      7.79323        -0.000355     -0.000596      0.000830
     -0.51101     -1.06589     11.92054         0.000006     -0.000083     -0.000961
     -4.57102      1.42377      9.89168        -0.000520      0.000414      0.001680
      0.76924     -3.50554      7.72443        -0.000248     -0.000626      0.000227
      0.88527      5.52013      6.59186         0.000197     -0.000447     -0.000961
      0.83046      1.14401      2.98444         0.000972      0.000827     -0.003774
      0.89546     -1.86599      9.83852         0.001217     -0.000038     -0.000350
      0.93761      1.47875      6.75670         0.000969      0.000523      0.003336
      1.57319     -4.92320      9.81590         0.000543     -0.000527      0.000289
      1.92290     -1.12866      7.54007        -0.000339     -0.000943     -0.001304
      1.84679     -0.47724      4.84388        -0.002764      0.002168     -0.000110
     -2.11067      1.00918     12.23276        -0.000153     -0.000542      0.000245
     -5.83268     -1.31808      7.22433        -0.000260     -0.000010      0.000121
     -1.66600      5.97464      7.19178         0.000578     -0.000935      0.001207
      3.42620      1.20007      3.54372         0.000203     -0.000509      0.000943
      3.75157      0.87406      6.55871         0.000437     -0.000698      0.000036
      4.57091      3.37927      6.98711        -0.000362     -0.000125     -0.000534
     -4.60238     -1.82076      8.15996        -0.000567      0.000608      0.000542
     -1.84738     -0.26508      8.21214        -0.000168      0.000056     -0.000097
     -1.84326     -0.32843     11.35295        -0.000163     -0.000002     -0.000866
     -0.64069      5.02292      6.36311         0.000028     -0.000555     -0.000069
     -0.56589      1.95676      6.48429         0.002177     -0.000796      0.000667
     -0.52296      1.97640      3.32799         0.002069      0.000081     -0.001139
      0.73923     -1.94831      8.23097         0.000008     -0.000878     -0.000396
      0.77320     -1.94710     11.44304         0.000189     -0.000237     -0.000780
      0.93528     -5.00006      8.32862         0.000250     -0.000861      0.000741
      2.13085      0.28523      3.34556        -0.000273      0.000627     -0.000846
      4.98171      1.87548      6.45667         0.000246     -0.000433      0.000340
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30281490 eV

  ML energy  without entropy=     -320.30281490  ML energy(sigma->0) =     -320.30281490

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.07734032 E(eV): -.32030281E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1803  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60024   -14.34499   -11.84610    -0.26156    -0.29221     0.05074
  in kB     -27.08255   -28.56559   -23.58947    -0.52086    -0.58189     0.10103
  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.   -27.082     -28.565     -23.589      -0.521      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16188      0.27464      6.58631         0.000175      0.000162      0.000581
     -4.34922      2.20397      9.08036        -0.001635      0.000219      0.000852
      0.80086     -1.53568      4.81340        -0.002833      0.002423     -0.000042
     -0.15359     -1.07659      5.11401        -0.000571      0.000740      0.000221
      0.74723     -1.96291      3.80249        -0.000943      0.000773     -0.000071
      1.11189     -2.31053      5.52523        -0.000742      0.000415     -0.000192
     -5.06681     -1.74423      9.71524        -0.000755      0.000395      0.000194
     -4.19888     -3.35998      7.80803        -0.000024      0.000444      0.000318
     -3.33331     -0.84691      7.91275        -0.000368      0.000434      0.000415
     -1.68149      0.11500      9.79269        -0.000262      0.001011     -0.000250
     -1.72045      1.33685      2.45488        -0.000133      0.000369      0.000933
     -1.66220      1.07455      7.31645         0.000287     -0.000801     -0.001215
     -0.92182      1.82324      4.89099         0.004127     -0.001626     -0.000133
     -0.79263      3.51536      6.92980        -0.000179     -0.000463     -0.000639
     -0.74085     -1.38387      7.79331        -0.000359     -0.000599      0.000823
     -0.51101     -1.06589     11.92045         0.000005     -0.000084     -0.000951
     -4.57108      1.42376      9.89181        -0.000511      0.000430      0.001677
      0.76920     -3.50560      7.72446        -0.000240     -0.000620      0.000222
      0.88529      5.52010      6.59178         0.000195     -0.000445     -0.000958
      0.83056      1.14410      2.98405         0.000960      0.000815     -0.003723
      0.89559     -1.86599      9.83848         0.001201     -0.000041     -0.000347
      0.93770      1.47879      6.75705         0.000962      0.000523      0.003288
      1.57324     -4.92325      9.81592         0.000536     -0.000523      0.000285
      1.92289     -1.12876      7.53994        -0.000345     -0.000926     -0.001289
      1.84651     -0.47702      4.84387        -0.002727      0.002142     -0.000108
     -2.11068      1.00914     12.23279        -0.000154     -0.000540      0.000243
     -5.83271     -1.31808      7.22435        -0.000258     -0.000013      0.000118
     -1.66595      5.97454      7.19190         0.000573     -0.000922      0.001194
      3.42622      1.20001      3.54381         0.000198     -0.000499      0.000933
      3.75161      0.87399      6.55871         0.000435     -0.000694      0.000040
      4.57088      3.37926      6.98706        -0.000360     -0.000125     -0.000528
     -4.60241     -1.82073      8.15999        -0.000563      0.000602      0.000537
     -1.84738     -0.26507      8.21214        -0.000166      0.000052     -0.000096
     -1.84326     -0.32843     11.35291        -0.000163     -0.000005     -0.000860
     -0.64068      5.02289      6.36311         0.000024     -0.000550     -0.000071
     -0.56577      1.95672      6.48433         0.002156     -0.000785      0.000653
     -0.52285      1.97640      3.32792         0.002046      0.000085     -0.001124
      0.73924     -1.94835      8.23094         0.000001     -0.000872     -0.000393
      0.77322     -1.94711     11.44300         0.000184     -0.000239     -0.000772
      0.93530     -5.00011      8.32866         0.000248     -0.000852      0.000733
      2.13083      0.28526      3.34551        -0.000268      0.000620     -0.000834
      4.98172      1.87545      6.45669         0.000244     -0.000430      0.000337
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30282858 eV

  ML energy  without entropy=     -320.30282858  ML energy(sigma->0) =     -320.30282858

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.07886016 E(eV): -.32030283E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1804  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60030   -14.34460   -11.84676    -0.26263    -0.29222     0.05070
  in kB     -27.08267   -28.56481   -23.59078    -0.52298    -0.58190     0.10097
  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.   -27.082     -28.565     -23.591      -0.523      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16189      0.27465      6.58635         0.000168      0.000169      0.000575
     -4.34944      2.20398      9.08046        -0.001615      0.000222      0.000847
      0.80045     -1.53534      4.81339        -0.002787      0.002385     -0.000044
     -0.15392     -1.07615      5.11411        -0.000562      0.000729      0.000219
      0.74669     -1.96247      3.80244        -0.000930      0.000763     -0.000070
      1.11144     -2.31029      5.52512        -0.000730      0.000410     -0.000189
     -5.06687     -1.74418      9.71526        -0.000753      0.000388      0.000191
     -4.19889     -3.35994      7.80806        -0.000019      0.000441      0.000316
     -3.33334     -0.84688      7.91278        -0.000369      0.000435      0.000414
     -1.68152      0.11509      9.79267        -0.000257      0.001001     -0.000248
     -1.72047      1.33688      2.45498        -0.000128      0.000367      0.000921
     -1.66218      1.07448      7.31634         0.000292     -0.000798     -0.001206
     -0.92140      1.82307      4.89098         0.004076     -0.001602     -0.000133
     -0.79264      3.51532      6.92973        -0.000180     -0.000459     -0.000632
     -0.74087     -1.38391      7.79338        -0.000362     -0.000602      0.000817
     -0.51100     -1.06590     11.92036         0.000004     -0.000085     -0.000942
     -4.57113      1.42375      9.89194        -0.000502      0.000446      0.001673
      0.76916     -3.50566      7.72449        -0.000231     -0.000614      0.000217
      0.88531      5.52006      6.59170         0.000193     -0.000442     -0.000955
      0.83066      1.14418      2.98366         0.000947      0.000803     -0.003672
      0.89571     -1.86599      9.83845         0.001186     -0.000045     -0.000344
      0.93779      1.47883      6.75740         0.000956      0.000523      0.003241
      1.57330     -4.92330      9.81595         0.000529     -0.000518      0.000281
      1.92287     -1.12887      7.53981        -0.000350     -0.000910     -0.001274
      1.84622     -0.47681      4.84386        -0.002690      0.002117     -0.000107
     -2.11069      1.00910     12.23281        -0.000155     -0.000538      0.000242
     -5.83273     -1.31807      7.22437        -0.000256     -0.000016      0.000114
     -1.66590      5.97445      7.19202         0.000569     -0.000909      0.001181
      3.42625      1.19995      3.54390         0.000194     -0.000489      0.000923
      3.75165      0.87393      6.55870         0.000434     -0.000690      0.000043
      4.57085      3.37925      6.98701        -0.000358     -0.000126     -0.000521
     -4.60244     -1.82069      8.16002        -0.000560      0.000597      0.000532
     -1.84739     -0.26507      8.21213        -0.000165      0.000049     -0.000095
     -1.84327     -0.32843     11.35287        -0.000163     -0.000009     -0.000854
     -0.64068      5.02287      6.36311         0.000019     -0.000545     -0.000073
     -0.56565      1.95667      6.48438         0.002135     -0.000774      0.000640
     -0.52274      1.97640      3.32786         0.002024      0.000088     -0.001109
      0.73925     -1.94840      8.23092        -0.000005     -0.000866     -0.000389
      0.77323     -1.94712     11.44296         0.000179     -0.000241     -0.000765
      0.93531     -5.00015      8.32870         0.000246     -0.000844      0.000724
      2.13082      0.28530      3.34546        -0.000264      0.000614     -0.000822
      4.98173      1.87543      6.45670         0.000243     -0.000428      0.000334
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30284209 eV

  ML energy  without entropy=     -320.30284209  ML energy(sigma->0) =     -320.30284209

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.08037975 E(eV): -.32030284E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1805  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60033   -14.34418   -11.84740    -0.26372    -0.29221     0.05066
  in kB     -27.08273   -28.56397   -23.59207    -0.52515    -0.58188     0.10088
  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.   -27.083     -28.564     -23.592      -0.525      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16190      0.27465      6.58639         0.000167      0.000170      0.000566
     -4.34966      2.20399      9.08057        -0.001595      0.000225      0.000841
      0.80003     -1.53499      4.81338        -0.002749      0.002353     -0.000040
     -0.15426     -1.07572      5.11422        -0.000552      0.000718      0.000216
      0.74615     -1.96204      3.80240        -0.000917      0.000753     -0.000069
      1.11099     -2.31006      5.52501        -0.000719      0.000405     -0.000187
     -5.06693     -1.74414      9.71528        -0.000751      0.000382      0.000188
     -4.19891     -3.35990      7.80809        -0.000014      0.000438      0.000314
     -3.33336     -0.84685      7.91281        -0.000369      0.000437      0.000413
     -1.68154      0.11519      9.79265        -0.000252      0.000992     -0.000246
     -1.72049      1.33691      2.45507        -0.000123      0.000365      0.000908
     -1.66217      1.07441      7.31623         0.000297     -0.000796     -0.001198
     -0.92098      1.82290      4.89097         0.004025     -0.001579     -0.000133
     -0.79266      3.51528      6.92967        -0.000181     -0.000454     -0.000624
     -0.74089     -1.38395      7.79346        -0.000366     -0.000605      0.000810
     -0.51100     -1.06590     11.92027         0.000003     -0.000086     -0.000932
     -4.57118      1.42374      9.89208        -0.000493      0.000461      0.001670
      0.76913     -3.50572      7.72451        -0.000223     -0.000608      0.000211
      0.88533      5.52002      6.59162         0.000190     -0.000440     -0.000951
      0.83075      1.14427      2.98328         0.000935      0.000791     -0.003620
      0.89583     -1.86598      9.83842         0.001170     -0.000048     -0.000341
      0.93788      1.47887      6.75775         0.000949      0.000523      0.003193
      1.57336     -4.92335      9.81598         0.000523     -0.000513      0.000278
      1.92286     -1.12897      7.53968        -0.000356     -0.000893     -0.001259
      1.84593     -0.47659      4.84385        -0.002654      0.002090     -0.000106
     -2.11070      1.00905     12.23283        -0.000156     -0.000536      0.000240
     -5.83275     -1.31807      7.22438        -0.000254     -0.000019      0.000110
     -1.66584      5.97435      7.19213         0.000564     -0.000896      0.001168
      3.42627      1.19989      3.54400         0.000189     -0.000480      0.000913
      3.75169      0.87387      6.55870         0.000432     -0.000686      0.000046
      4.57082      3.37924      6.98696        -0.000356     -0.000126     -0.000515
     -4.60247     -1.82066      8.16005        -0.000557      0.000592      0.000527
     -1.84740     -0.26506      8.21213        -0.000164      0.000045     -0.000094
     -1.84328     -0.32842     11.35282        -0.000162     -0.000013     -0.000848
     -0.64067      5.02284      6.36311         0.000015     -0.000540     -0.000075
     -0.56553      1.95662      6.48442         0.002114     -0.000763      0.000626
     -0.52262      1.97640      3.32779         0.002001      0.000092     -0.001094
      0.73926     -1.94844      8.23090        -0.000012     -0.000859     -0.000386
      0.77324     -1.94713     11.44292         0.000174     -0.000243     -0.000757
      0.93533     -5.00020      8.32874         0.000243     -0.000835      0.000716
      2.13080      0.28533      3.34541        -0.000259      0.000608     -0.000809
      4.98174      1.87541      6.45672         0.000241     -0.000425      0.000332
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30285544 eV

  ML energy  without entropy=     -320.30285544  ML energy(sigma->0) =     -320.30285544

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.08189908 E(eV): -.32030286E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1806  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60037   -14.34376   -11.84804    -0.26481    -0.29220     0.05062
  in kB     -27.08280   -28.56315   -23.59335    -0.52733    -0.58186     0.10080
  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.   -27.083     -28.563     -23.593      -0.527      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16191      0.27466      6.58642         0.000166      0.000172      0.000556
     -4.34988      2.20399      9.08067        -0.001575      0.000228      0.000834
      0.79962     -1.53465      4.81337        -0.002711      0.002322     -0.000036
     -0.15459     -1.07528      5.11433        -0.000542      0.000707      0.000214
      0.74562     -1.96161      3.80235        -0.000904      0.000743     -0.000070
      1.11054     -2.30982      5.52491        -0.000708      0.000399     -0.000185
     -5.06699     -1.74410      9.71530        -0.000749      0.000376      0.000185
     -4.19892     -3.35986      7.80811        -0.000008      0.000435      0.000312
     -3.33339     -0.84682      7.91285        -0.000370      0.000439      0.000413
     -1.68157      0.11528      9.79262        -0.000247      0.000983     -0.000245
     -1.72051      1.33694      2.45517        -0.000118      0.000363      0.000896
     -1.66215      1.07434      7.31612         0.000301     -0.000793     -0.001189
     -0.92056      1.82273      4.89096         0.003974     -0.001555     -0.000133
     -0.79267      3.51523      6.92960        -0.000182     -0.000449     -0.000617
     -0.74091     -1.38399      7.79353        -0.000369     -0.000608      0.000804
     -0.51100     -1.06591     11.92018         0.000001     -0.000087     -0.000923
     -4.57124      1.42373      9.89221        -0.000484      0.000475      0.001667
      0.76909     -3.50578      7.72454        -0.000215     -0.000602      0.000206
      0.88535      5.51998      6.59154         0.000187     -0.000438     -0.000948
      0.83085      1.14436      2.98289         0.000922      0.000780     -0.003569
      0.89595     -1.86598      9.83839         0.001154     -0.000052     -0.000338
      0.93797      1.47891      6.75810         0.000942      0.000523      0.003146
      1.57341     -4.92340      9.81601         0.000516     -0.000508      0.000275
      1.92284     -1.12908      7.53955        -0.000361     -0.000876     -0.001244
      1.84565     -0.47637      4.84383        -0.002617      0.002064     -0.000105
     -2.11071      1.00901     12.23285        -0.000157     -0.000535      0.000238
     -5.83278     -1.31806      7.22440        -0.000252     -0.000021      0.000107
     -1.66579      5.97426      7.19225         0.000560     -0.000884      0.001154
      3.42630      1.19983      3.54409         0.000184     -0.000470      0.000903
      3.75173      0.87380      6.55869         0.000430     -0.000681      0.000049
      4.57079      3.37923      6.98690        -0.000354     -0.000127     -0.000509
     -4.60250     -1.82063      8.16008        -0.000553      0.000587      0.000521
     -1.84741     -0.26505      8.21212        -0.000163      0.000041     -0.000093
     -1.84328     -0.32842     11.35278        -0.000162     -0.000016     -0.000842
     -0.64067      5.02281      6.36311         0.000011     -0.000534     -0.000077
     -0.56541      1.95658      6.48447         0.002093     -0.000752      0.000613
     -0.52251      1.97640      3.32773         0.001979      0.000096     -0.001079
      0.73926     -1.94849      8.23088        -0.000019     -0.000853     -0.000382
      0.77326     -1.94714     11.44288         0.000169     -0.000244     -0.000749
      0.93534     -5.00025      8.32878         0.000241     -0.000827      0.000707
      2.13078      0.28537      3.34536        -0.000254      0.000602     -0.000796
      4.98176      1.87539      6.45674         0.000240     -0.000422      0.000328
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30286863 eV

  ML energy  without entropy=     -320.30286863  ML energy(sigma->0) =     -320.30286863

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.08341815 E(eV): -.32030287E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1807  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60040   -14.34339   -11.84869    -0.26591    -0.29220     0.05058
  in kB     -27.08287   -28.56240   -23.59464    -0.52951    -0.58187     0.10072
  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.   -27.083     -28.562     -23.594      -0.530      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16192      0.27466      6.58646         0.000165      0.000173      0.000547
     -4.35010      2.20400      9.08077        -0.001555      0.000232      0.000827
      0.79921     -1.53430      4.81336        -0.002672      0.002291     -0.000032
     -0.15492     -1.07485      5.11443        -0.000532      0.000695      0.000211
      0.74508     -1.96117      3.80231        -0.000891      0.000733     -0.000070
      1.11010     -2.30958      5.52480        -0.000696      0.000394     -0.000182
     -5.06705     -1.74405      9.71532        -0.000747      0.000370      0.000183
     -4.19893     -3.35982      7.80814        -0.000003      0.000431      0.000310
     -3.33342     -0.84679      7.91288        -0.000370      0.000440      0.000412
     -1.68160      0.11538      9.79260        -0.000241      0.000973     -0.000243
     -1.72053      1.33697      2.45527        -0.000113      0.000361      0.000883
     -1.66214      1.07428      7.31600         0.000306     -0.000790     -0.001180
     -0.92014      1.82255      4.89095         0.003922     -0.001530     -0.000133
     -0.79268      3.51519      6.92954        -0.000182     -0.000443     -0.000609
     -0.74093     -1.38403      7.79361        -0.000372     -0.000611      0.000797
     -0.51099     -1.06592     11.92009         0.000000     -0.000088     -0.000913
     -4.57129      1.42373      9.89235        -0.000475      0.000488      0.001664
      0.76906     -3.50584      7.72457        -0.000206     -0.000596      0.000201
      0.88537      5.51995      6.59146         0.000184     -0.000436     -0.000945
      0.83095      1.14444      2.98250         0.000910      0.000768     -0.003517
      0.89608     -1.86598      9.83835         0.001139     -0.000056     -0.000335
      0.93806      1.47895      6.75845         0.000936      0.000529      0.003101
      1.57347     -4.92345      9.81604         0.000509     -0.000509      0.000269
      1.92282     -1.12918      7.53942        -0.000366     -0.000859     -0.001229
      1.84536     -0.47616      4.84382        -0.002581      0.002037     -0.000104
     -2.11072      1.00896     12.23287        -0.000158     -0.000533      0.000237
     -5.83280     -1.31806      7.22441        -0.000250     -0.000024      0.000103
     -1.66573      5.97416      7.19237         0.000555     -0.000871      0.001140
      3.42632      1.19977      3.54418         0.000180     -0.000460      0.000893
      3.75177      0.87374      6.55869         0.000428     -0.000677      0.000052
      4.57075      3.37922      6.98685        -0.000352     -0.000128     -0.000503
     -4.60253     -1.82059      8.16011        -0.000549      0.000582      0.000515
     -1.84741     -0.26505      8.21212        -0.000162      0.000038     -0.000092
     -1.84329     -0.32842     11.35273        -0.000161     -0.000019     -0.000836
     -0.64066      5.02278      6.36311         0.000006     -0.000529     -0.000079
     -0.56529      1.95653      6.48451         0.002072     -0.000741      0.000599
     -0.52239      1.97640      3.32766         0.001957      0.000099     -0.001064
      0.73927     -1.94854      8.23086        -0.000025     -0.000847     -0.000379
      0.77327     -1.94715     11.44284         0.000164     -0.000246     -0.000742
      0.93536     -5.00030      8.32883         0.000239     -0.000819      0.000698
      2.13077      0.28540      3.34531        -0.000250      0.000596     -0.000783
      4.98177      1.87536      6.45676         0.000238     -0.000420      0.000325
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30288165 eV

  ML energy  without entropy=     -320.30288165  ML energy(sigma->0) =     -320.30288165

      MLFF:  cpu time      0.0110: real time      0.0126
     LOOP+:  cpu time      0.0110: real time      0.0126

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.08493697 E(eV): -.32030288E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1808  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60040   -14.34298   -11.84924    -0.26700    -0.29220     0.05049
  in kB     -27.08287   -28.56158   -23.59573    -0.53168    -0.58186     0.10055
  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.   -27.083     -28.561     -23.596      -0.532      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16193      0.27467      6.58650         0.000165      0.000174      0.000538
     -4.35033      2.20401      9.08088        -0.001535      0.000235      0.000820
      0.79880     -1.53396      4.81335        -0.002632      0.002259     -0.000029
     -0.15525     -1.07441      5.11454        -0.000524      0.000685      0.000209
      0.74454     -1.96074      3.80226        -0.000878      0.000723     -0.000069
      1.10965     -2.30934      5.52470        -0.000685      0.000388     -0.000180
     -5.06712     -1.74401      9.71534        -0.000745      0.000364      0.000181
     -4.19895     -3.35978      7.80817         0.000002      0.000428      0.000308
     -3.33344     -0.84676      7.91292        -0.000370      0.000442      0.000411
     -1.68163      0.11547      9.79258        -0.000236      0.000964     -0.000241
     -1.72055      1.33700      2.45536        -0.000109      0.000359      0.000871
     -1.66212      1.07421      7.31589         0.000298     -0.000788     -0.001149
     -0.91972      1.82238      4.89094         0.003871     -0.001506     -0.000132
     -0.79270      3.51514      6.92947        -0.000183     -0.000437     -0.000602
     -0.74095     -1.38408      7.79369        -0.000375     -0.000613      0.000790
     -0.51099     -1.06592     11.91999        -0.000001     -0.000089     -0.000903
     -4.57134      1.42373      9.89248        -0.000466      0.000501      0.001661
      0.76902     -3.50590      7.72459        -0.000198     -0.000589      0.000196
      0.88539      5.51991      6.59138         0.000181     -0.000434     -0.000941
      0.83105      1.14453      2.98212         0.000910      0.000757     -0.003488
      0.89620     -1.86598      9.83832         0.001123     -0.000059     -0.000331
      0.93815      1.47900      6.75880         0.000929      0.000529      0.003053
      1.57353     -4.92350      9.81607         0.000503     -0.000504      0.000266
      1.92281     -1.12928      7.53929        -0.000371     -0.000843     -0.001214
      1.84507     -0.47594      4.84381        -0.002545      0.002009     -0.000103
     -2.11073      1.00892     12.23290        -0.000158     -0.000531      0.000235
     -5.83283     -1.31805      7.22443        -0.000248     -0.000027      0.000100
     -1.66568      5.97406      7.19249         0.000551     -0.000859      0.001126
      3.42635      1.19971      3.54428         0.000176     -0.000450      0.000883
      3.75181      0.87368      6.55869         0.000425     -0.000673      0.000054
      4.57072      3.37921      6.98680        -0.000350     -0.000129     -0.000496
     -4.60255     -1.82056      8.16014        -0.000545      0.000577      0.000510
     -1.84742     -0.26504      8.21211        -0.000161      0.000034     -0.000091
     -1.84330     -0.32842     11.35269        -0.000160     -0.000022     -0.000831
     -0.64066      5.02275      6.36310         0.000002     -0.000524     -0.000080
     -0.56517      1.95649      6.48455         0.002051     -0.000730      0.000586
     -0.52228      1.97640      3.32760         0.001934      0.000103     -0.001049
      0.73928     -1.94858      8.23084        -0.000032     -0.000840     -0.000375
      0.77329     -1.94716     11.44280         0.000160     -0.000247     -0.000734
      0.93537     -5.00034      8.32887         0.000236     -0.000810      0.000689
      2.13075      0.28544      3.34526        -0.000245      0.000590     -0.000770
      4.98178      1.87534      6.45678         0.000236     -0.000417      0.000322
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30289452 eV

  ML energy  without entropy=     -320.30289452  ML energy(sigma->0) =     -320.30289452

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.08645553 E(eV): -.32030289E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1809  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60045   -14.34255   -11.84989    -0.26810    -0.29219     0.05045
  in kB     -27.08297   -28.56074   -23.59702    -0.53387    -0.58185     0.10047
  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.   -27.083     -28.561     -23.597      -0.534      -0.582       0.100
  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)
 -----------------------------------------------------------------------------------
      2.16194      0.27468      6.58653         0.000164      0.000175      0.000529
     -4.35055      2.20402      9.08098        -0.001515      0.000238      0.000814
      0.79839     -1.53361      4.81334        -0.002591      0.002227     -0.000029
     -0.15558     -1.07398      5.11465        -0.000519      0.000678      0.000207
      0.74400     -1.96031      3.80222        -0.000868      0.000715     -0.000069
      1.10920     -2.30911      5.52459        -0.000673      0.000382     -0.000177
     -5.06718     -1.74396      9.71536        -0.000743      0.000357      0.000179
     -4.19896     -3.35974      7.80820         0.000007      0.000424      0.000306
     -3.33347     -0.84672      7.91295        -0.000370      0.000443      0.000410
     -1.68166      0.11557      9.79255        -0.000231      0.000954     -0.000239
     -1.72057      1.33703      2.45546        -0.000104      0.000356      0.000858
     -1.66211      1.07414      7.31578         0.000303     -0.000783     -0.001141
     -0.91931      1.82221      4.89093         0.003819     -0.001482     -0.000131
     -0.79271      3.51510      6.92941        -0.000184     -0.000432     -0.000594
     -0.74097     -1.38412      7.79376        -0.000378     -0.000616      0.000783
     -0.51099     -1.06593     11.91990        -0.000001     -0.000092     -0.000893
     -4.57140      1.42372      9.89262        -0.000457      0.000515      0.001657
      0.76899     -3.50596      7.72462        -0.000190     -0.000583      0.000190
      0.88541      5.51987      6.59130         0.000178     -0.000431     -0.000937
      0.83115      1.14462      2.98173         0.000896      0.000747     -0.003437
      0.89632     -1.86597      9.83829         0.001107     -0.000063     -0.000328
      0.93824      1.47904      6.75914         0.000923      0.000529      0.003005
      1.57358     -4.92355      9.81610         0.000496     -0.000498      0.000264
      1.92279     -1.12939      7.53916        -0.000376     -0.000826     -0.001199
      1.84479     -0.47572      4.84380        -0.002505      0.001981     -0.000099
     -2.11074      1.00887     12.23292        -0.000159     -0.000530      0.000233
     -5.83285     -1.31805      7.22444        -0.000246     -0.000030      0.000096
     -1.66563      5.97397      7.19261         0.000547     -0.000846      0.001112
      3.42637      1.19966      3.54437         0.000172     -0.000440      0.000873
      3.75185      0.87361      6.55868         0.000423     -0.000669      0.000057
      4.57069      3.37920      6.98674        -0.000347     -0.000130     -0.000490
     -4.60258     -1.82053      8.16016        -0.000541      0.000572      0.000504
     -1.84743     -0.26504      8.21211        -0.000159      0.000030     -0.000090
     -1.84330     -0.32841     11.35264        -0.000159     -0.000025     -0.000825
     -0.64065      5.02272      6.36310        -0.000003     -0.000518     -0.000082
     -0.56505      1.95644      6.48460         0.002029     -0.000719      0.000574
     -0.52216      1.97640      3.32753         0.001913      0.000106     -0.001035
      0.73928     -1.94863      8.23082        -0.000038     -0.000833     -0.000371
      0.77330     -1.94717     11.44275         0.000155     -0.000249     -0.000727
      0.93539     -5.00039      8.32891         0.000234     -0.000802      0.000680
      2.13073      0.28547      3.34521        -0.000241      0.000583     -0.000757
      4.98180      1.87532      6.45679         0.000235     -0.000415      0.000318
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30290723 eV

  ML energy  without entropy=     -320.30290723  ML energy(sigma->0) =     -320.30290723

      MLFF:  cpu time      0.0116: real time      0.0119
     LOOP+:  cpu time      0.0116: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.08797384 E(eV): -.32030291E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1810  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60049   -14.34215   -11.85053    -0.26919    -0.29219     0.05043
  in kB     -27.08304   -28.55993   -23.59830    -0.53605    -0.58184     0.10042
  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.   -27.083     -28.560     -23.598      -0.536      -0.582       0.100
  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)
 -----------------------------------------------------------------------------------
      2.16195      0.27468      6.58657         0.000163      0.000176      0.000520
     -4.35077      2.20403      9.08109        -0.001495      0.000240      0.000808
      0.79798     -1.53327      4.81333        -0.002549      0.002194     -0.000029
     -0.15591     -1.07354      5.11475        -0.000512      0.000669      0.000205
      0.74347     -1.95987      3.80217        -0.000855      0.000706     -0.000065
      1.10876     -2.30887      5.52449        -0.000662      0.000377     -0.000175
     -5.06725     -1.74392      9.71538        -0.000740      0.000351      0.000176
     -4.19897     -3.35969      7.80823         0.000011      0.000421      0.000304
     -3.33350     -0.84669      7.91299        -0.000371      0.000444      0.000409
     -1.68169      0.11567      9.79253        -0.000226      0.000944     -0.000237
     -1.72059      1.33707      2.45556        -0.000099      0.000354      0.000846
     -1.66209      1.07407      7.31566         0.000309     -0.000777     -0.001134
     -0.91889      1.82204      4.89092         0.003766     -0.001458     -0.000130
     -0.79272      3.51505      6.92934        -0.000184     -0.000426     -0.000587
     -0.74100     -1.38416      7.79384        -0.000381     -0.000619      0.000776
     -0.51099     -1.06593     11.91981        -0.000002     -0.000093     -0.000883
     -4.57145      1.42372      9.89276        -0.000448      0.000528      0.001653
      0.76896     -3.50602      7.72465        -0.000181     -0.000577      0.000185
      0.88543      5.51983      6.59122         0.000174     -0.000429     -0.000933
      0.83125      1.14471      2.98134         0.000881      0.000737     -0.003385
      0.89644     -1.86597      9.83825         0.001091     -0.000067     -0.000325
      0.93833      1.47908      6.75949         0.000916      0.000529      0.002957
      1.57364     -4.92360      9.81612         0.000490     -0.000493      0.000261
      1.92277     -1.12949      7.53903        -0.000381     -0.000810     -0.001184
      1.84450     -0.47550      4.84379        -0.002468      0.001954     -0.000098
     -2.11075      1.00883     12.23294        -0.000160     -0.000528      0.000231
     -5.83287     -1.31805      7.22446        -0.000244     -0.000032      0.000093
     -1.66557      5.97387      7.19273         0.000542     -0.000834      0.001098
      3.42640      1.19960      3.54446         0.000168     -0.000430      0.000863
      3.75189      0.87355      6.55868         0.000420     -0.000665      0.000060
      4.57066      3.37919      6.98669        -0.000345     -0.000131     -0.000483
     -4.60261     -1.82049      8.16019        -0.000537      0.000567      0.000498
     -1.84744     -0.26503      8.21210        -0.000158      0.000025     -0.000088
     -1.84331     -0.32841     11.35260        -0.000158     -0.000028     -0.000819
     -0.64065      5.02269      6.36310        -0.000007     -0.000512     -0.000084
     -0.56493      1.95639      6.48464         0.002006     -0.000709      0.000562
     -0.52205      1.97640      3.32747         0.001892      0.000108     -0.001022
      0.73929     -1.94867      8.23080        -0.000044     -0.000827     -0.000367
      0.77331     -1.94718     11.44271         0.000150     -0.000250     -0.000720
      0.93540     -5.00044      8.32895         0.000231     -0.000793      0.000670
      2.13072      0.28551      3.34516        -0.000236      0.000576     -0.000744
      4.98181      1.87530      6.45681         0.000233     -0.000412      0.000314
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30291978 eV

  ML energy  without entropy=     -320.30291978  ML energy(sigma->0) =     -320.30291978

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.08949193 E(eV): -.32030292E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1811  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60052   -14.34175   -11.85117    -0.27029    -0.29218     0.05041
  in kB     -27.08311   -28.55913   -23.59957    -0.53823    -0.58183     0.10038
  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.   -27.083     -28.559     -23.599      -0.538      -0.582       0.100
  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)
 -----------------------------------------------------------------------------------
      2.16196      0.27469      6.58661         0.000163      0.000177      0.000511
     -4.35099      2.20404      9.08119        -0.001475      0.000241      0.000803
      0.79757     -1.53293      4.81332        -0.002509      0.002162     -0.000029
     -0.15624     -1.07311      5.11486        -0.000505      0.000658      0.000203
      0.74293     -1.95944      3.80213        -0.000841      0.000697     -0.000062
      1.10832     -2.30863      5.52438        -0.000651      0.000371     -0.000172
     -5.06731     -1.74388      9.71540        -0.000738      0.000345      0.000174
     -4.19898     -3.35965      7.80826         0.000016      0.000418      0.000301
     -3.33353     -0.84666      7.91302        -0.000371      0.000444      0.000408
     -1.68171      0.11576      9.79251        -0.000221      0.000935     -0.000234
     -1.72061      1.33710      2.45565        -0.000094      0.000352      0.000833
     -1.66208      1.07400      7.31555         0.000315     -0.000771     -0.001127
     -0.91847      1.82186      4.89091         0.003714     -0.001434     -0.000129
     -0.79274      3.51500      6.92928        -0.000185     -0.000421     -0.000579
     -0.74102     -1.38420      7.79392        -0.000384     -0.000622      0.000769
     -0.51098     -1.06594     11.91972        -0.000004     -0.000094     -0.000873
     -4.57150      1.42372      9.89290        -0.000439      0.000542      0.001648
      0.76892     -3.50608      7.72467        -0.000173     -0.000571      0.000180
      0.88545      5.51979      6.59113         0.000171     -0.000427     -0.000929
      0.83135      1.14479      2.98096         0.000866      0.000728     -0.003333
      0.89657     -1.86597      9.83822         0.001075     -0.000070     -0.000321
      0.93842      1.47913      6.75984         0.000909      0.000529      0.002909
      1.57369     -4.92365      9.81615         0.000484     -0.000488      0.000259
      1.92275     -1.12959      7.53890        -0.000386     -0.000793     -0.001168
      1.84421     -0.47529      4.84377        -0.002432      0.001926     -0.000097
     -2.11076      1.00878     12.23296        -0.000160     -0.000527      0.000229
     -5.83290     -1.31804      7.22447        -0.000241     -0.000035      0.000089
     -1.66552      5.97378      7.19285         0.000538     -0.000821      0.001084
      3.42642      1.19954      3.54456         0.000165     -0.000420      0.000853
      3.75193      0.87348      6.55868         0.000417     -0.000661      0.000063
      4.57062      3.37918      6.98664        -0.000343     -0.000132     -0.000477
     -4.60264     -1.82046      8.16022        -0.000532      0.000563      0.000493
     -1.84745     -0.26503      8.21210        -0.000157      0.000020     -0.000086
     -1.84332     -0.32841     11.35255        -0.000156     -0.000031     -0.000813
     -0.64064      5.02266      6.36310        -0.000011     -0.000506     -0.000085
     -0.56480      1.95635      6.48469         0.001982     -0.000699      0.000551
     -0.52193      1.97640      3.32740         0.001871      0.000111     -0.001008
      0.73930     -1.94872      8.23077        -0.000050     -0.000820     -0.000364
      0.77333     -1.94719     11.44267         0.000145     -0.000252     -0.000712
      0.93542     -5.00049      8.32899         0.000228     -0.000785      0.000661
      2.13070      0.28554      3.34511        -0.000231      0.000569     -0.000731
      4.98182      1.87527      6.45683         0.000231     -0.000409      0.000310
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30293216 eV

  ML energy  without entropy=     -320.30293216  ML energy(sigma->0) =     -320.30293216

      MLFF:  cpu time      0.0105: real time      0.0131
     LOOP+:  cpu time      0.0105: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.09100976 E(eV): -.32030293E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1812  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60056   -14.34135   -11.85181    -0.27138    -0.29218     0.05039
  in kB     -27.08319   -28.55834   -23.60084    -0.54040    -0.58183     0.10035
  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.   -27.083     -28.558     -23.601      -0.541      -0.582       0.100
  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)
 -----------------------------------------------------------------------------------
      2.16197      0.27469      6.58665         0.000162      0.000178      0.000501
     -4.35121      2.20405      9.08130        -0.001455      0.000243      0.000796
      0.79716     -1.53258      4.81331        -0.002471      0.002131     -0.000028
     -0.15657     -1.07268      5.11497        -0.000496      0.000647      0.000201
      0.74239     -1.95901      3.80209        -0.000828      0.000687     -0.000060
      1.10787     -2.30840      5.52427        -0.000641      0.000365     -0.000170
     -5.06738     -1.74383      9.71542        -0.000735      0.000339      0.000171
     -4.19899     -3.35961      7.80829         0.000021      0.000415      0.000299
     -3.33356     -0.84663      7.91306        -0.000372      0.000445      0.000407
     -1.68174      0.11586      9.79248        -0.000215      0.000925     -0.000232
     -1.72063      1.33713      2.45575        -0.000089      0.000350      0.000821
     -1.66206      1.07393      7.31543         0.000322     -0.000764     -0.001120
     -0.91805      1.82169      4.89090         0.003662     -0.001410     -0.000128
     -0.79275      3.51496      6.92921        -0.000185     -0.000416     -0.000571
     -0.74104     -1.38425      7.79400        -0.000388     -0.000625      0.000762
     -0.51098     -1.06595     11.91963        -0.000006     -0.000094     -0.000863
     -4.57156      1.42373      9.89304        -0.000429      0.000554      0.001643
      0.76889     -3.50615      7.72470        -0.000165     -0.000565      0.000175
      0.88547      5.51975      6.59105         0.000168     -0.000425     -0.000925
      0.83145      1.14488      2.98057         0.000851      0.000719     -0.003281
      0.89669     -1.86597      9.83819         0.001059     -0.000074     -0.000318
      0.93852      1.47917      6.76019         0.000901      0.000530      0.002861
      1.57375     -4.92371      9.81618         0.000477     -0.000482      0.000257
      1.92273     -1.12969      7.53878        -0.000391     -0.000777     -0.001153
      1.84393     -0.47507      4.84376        -0.002395      0.001899     -0.000096
     -2.11077      1.00873     12.23299        -0.000161     -0.000526      0.000226
     -5.83292     -1.31804      7.22449        -0.000239     -0.000038      0.000085
     -1.66546      5.97368      7.19296         0.000533     -0.000808      0.001071
      3.42644      1.19948      3.54465         0.000161     -0.000410      0.000844
      3.75197      0.87342      6.55867         0.000415     -0.000656      0.000065
      4.57059      3.37917      6.98659        -0.000340     -0.000132     -0.000470
     -4.60267     -1.82043      8.16025        -0.000528      0.000558      0.000487
     -1.84745     -0.26502      8.21209        -0.000156      0.000015     -0.000084
     -1.84333     -0.32841     11.35251        -0.000155     -0.000034     -0.000807
     -0.64064      5.02263      6.36310        -0.000015     -0.000501     -0.000087
     -0.56468      1.95630      6.48473         0.001958     -0.000689      0.000540
     -0.52182      1.97641      3.32733         0.001851      0.000113     -0.000995
      0.73930     -1.94877      8.23075        -0.000056     -0.000813     -0.000360
      0.77334     -1.94720     11.44263         0.000141     -0.000253     -0.000705
      0.93543     -5.00053      8.32904         0.000225     -0.000776      0.000652
      2.13069      0.28558      3.34506        -0.000226      0.000562     -0.000719
      4.98184      1.87525      6.45685         0.000230     -0.000407      0.000306
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30294438 eV

  ML energy  without entropy=     -320.30294438  ML energy(sigma->0) =     -320.30294438

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.09252734 E(eV): -.32030294E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1813  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60060   -14.34096   -11.85244    -0.27247    -0.29218     0.05038
  in kB     -27.08327   -28.55756   -23.60210    -0.54258    -0.58182     0.10032
  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.   -27.083     -28.557     -23.602      -0.543      -0.582       0.100
  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)
 -----------------------------------------------------------------------------------
      2.16198      0.27470      6.58668         0.000162      0.000179      0.000492
     -4.35143      2.20406      9.08141        -0.001434      0.000246      0.000790
      0.79675     -1.53224      4.81330        -0.002433      0.002101     -0.000024
     -0.15690     -1.07225      5.11508        -0.000486      0.000636      0.000199
      0.74186     -1.95857      3.80204        -0.000815      0.000677     -0.000059
      1.10743     -2.30816      5.52417        -0.000630      0.000360     -0.000168
     -5.06744     -1.74379      9.71544        -0.000732      0.000333      0.000168
     -4.19900     -3.35957      7.80832         0.000026      0.000412      0.000297
     -3.33358     -0.84659      7.91309        -0.000372      0.000446      0.000406
     -1.68177      0.11596      9.79246        -0.000210      0.000915     -0.000230
     -1.72065      1.33716      2.45585        -0.000084      0.000348      0.000809
     -1.66204      1.07385      7.31531         0.000328     -0.000758     -0.001113
     -0.91763      1.82152      4.89089         0.003609     -0.001386     -0.000127
     -0.79277      3.51491      6.92915        -0.000186     -0.000411     -0.000564
     -0.74106     -1.38429      7.79407        -0.000391     -0.000627      0.000755
     -0.51098     -1.06595     11.91953        -0.000008     -0.000094     -0.000853
     -4.57161      1.42373      9.89318        -0.000420      0.000566      0.001639
      0.76886     -3.50621      7.72473        -0.000157     -0.000558      0.000169
      0.88549      5.51972      6.59096         0.000165     -0.000422     -0.000921
      0.83155      1.14497      2.98018         0.000836      0.000709     -0.003230
      0.89681     -1.86596      9.83815         0.001043     -0.000077     -0.000315
      0.93861      1.47922      6.76054         0.000894      0.000530      0.002813
      1.57381     -4.92376      9.81621         0.000471     -0.000477      0.000254
      1.92271     -1.12980      7.53865        -0.000396     -0.000761     -0.001137
      1.84364     -0.47485      4.84375        -0.002359      0.001872     -0.000094
     -2.11078      1.00868     12.23301        -0.000161     -0.000524      0.000224
     -5.83295     -1.31804      7.22450        -0.000237     -0.000040      0.000082
     -1.66541      5.97359      7.19308         0.000528     -0.000795      0.001057
      3.42647      1.19943      3.54474         0.000157     -0.000401      0.000834
      3.75201      0.87335      6.55867         0.000412     -0.000652      0.000068
      4.57056      3.37916      6.98653        -0.000338     -0.000133     -0.000464
     -4.60270     -1.82039      8.16028        -0.000524      0.000552      0.000482
     -1.84746     -0.26501      8.21209        -0.000155      0.000011     -0.000082
     -1.84333     -0.32841     11.35246        -0.000154     -0.000037     -0.000800
     -0.64063      5.02260      6.36309        -0.000019     -0.000495     -0.000088
     -0.56456      1.95625      6.48477         0.001935     -0.000678      0.000529
     -0.52170      1.97641      3.32727         0.001830      0.000115     -0.000982
      0.73931     -1.94881      8.23073        -0.000062     -0.000807     -0.000356
      0.77335     -1.94721     11.44259         0.000136     -0.000255     -0.000698
      0.93545     -5.00058      8.32908         0.000223     -0.000768      0.000642
      2.13067      0.28561      3.34501        -0.000222      0.000555     -0.000707
      4.98185      1.87523      6.45687         0.000228     -0.000405      0.000302
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30295644 eV

  ML energy  without entropy=     -320.30295644  ML energy(sigma->0) =     -320.30295644

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.09404466 E(eV): -.32030296E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1814  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60064   -14.34057   -11.85307    -0.27356    -0.29217     0.05037
  in kB     -27.08335   -28.55678   -23.60336    -0.54475    -0.58182     0.10030
  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.   -27.083     -28.557     -23.603      -0.545      -0.582       0.100
  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)
 -----------------------------------------------------------------------------------
      2.16199      0.27471      6.58672         0.000161      0.000180      0.000483
     -4.35166      2.20407      9.08151        -0.001414      0.000249      0.000782
      0.79634     -1.53189      4.81329        -0.002394      0.002071     -0.000020
     -0.15723     -1.07182      5.11519        -0.000477      0.000624      0.000197
      0.74132     -1.95814      3.80200        -0.000801      0.000666     -0.000060
      1.10699     -2.30792      5.52406        -0.000620      0.000355     -0.000166
     -5.06751     -1.74375      9.71546        -0.000729      0.000327      0.000164
     -4.19901     -3.35953      7.80835         0.000030      0.000409      0.000295
     -3.33361     -0.84656      7.91313        -0.000371      0.000447      0.000405
     -1.68180      0.11606      9.79244        -0.000205      0.000905     -0.000228
     -1.72067      1.33720      2.45594        -0.000079      0.000346      0.000797
     -1.66202      1.07378      7.31520         0.000333     -0.000753     -0.001104
     -0.91720      1.82135      4.89088         0.003557     -0.001362     -0.000126
     -0.79278      3.51487      6.92908        -0.000186     -0.000405     -0.000556
     -0.74109     -1.38434      7.79415        -0.000394     -0.000630      0.000747
     -0.51098     -1.06596     11.91944        -0.000010     -0.000095     -0.000843
     -4.57166      1.42374      9.89332        -0.000411      0.000577      0.001635
      0.76882     -3.50627      7.72475        -0.000148     -0.000552      0.000164
      0.88551      5.51968      6.59088         0.000162     -0.000419     -0.000917
      0.83165      1.14505      2.97980         0.000823      0.000698     -0.003178
      0.89693     -1.86596      9.83812         0.001027     -0.000081     -0.000311
      0.93870      1.47926      6.76088         0.000887      0.000529      0.002765
      1.57386     -4.92381      9.81624         0.000464     -0.000471      0.000250
      1.92269     -1.12990      7.53852        -0.000401     -0.000745     -0.001122
      1.84335     -0.47463      4.84374        -0.002322      0.001844     -0.000093
     -2.11079      1.00864     12.23303        -0.000161     -0.000522      0.000222
     -5.83297     -1.31803      7.22452        -0.000234     -0.000042      0.000078
     -1.66535      5.97349      7.19320         0.000523     -0.000781      0.001044
      3.42649      1.19937      3.54484         0.000153     -0.000391      0.000824
      3.75205      0.87329      6.55867         0.000410     -0.000648      0.000070
      4.57053      3.37915      6.98648        -0.000335     -0.000134     -0.000457
     -4.60273     -1.82036      8.16031        -0.000520      0.000547      0.000477
     -1.84747     -0.26501      8.21208        -0.000154      0.000007     -0.000081
     -1.84334     -0.32840     11.35241        -0.000153     -0.000040     -0.000794
     -0.64063      5.02257      6.36309        -0.000023     -0.000490     -0.000090
     -0.56444      1.95621      6.48481         0.001911     -0.000667      0.000518
     -0.52159      1.97641      3.32720         0.001808      0.000117     -0.000968
      0.73931     -1.94886      8.23071        -0.000067     -0.000800     -0.000352
      0.77337     -1.94722     11.44254         0.000132     -0.000257     -0.000690
      0.93546     -5.00063      8.32912         0.000221     -0.000759      0.000633
      2.13065      0.28565      3.34496        -0.000218      0.000548     -0.000695
      4.98186      1.87520      6.45689         0.000226     -0.000402      0.000299
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30296833 eV

  ML energy  without entropy=     -320.30296833  ML energy(sigma->0) =     -320.30296833

      MLFF:  cpu time      0.0118: real time      0.0119
     LOOP+:  cpu time      0.0118: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.09556173 E(eV): -.32030297E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1815  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60068   -14.34018   -11.85370    -0.27465    -0.29217     0.05036
  in kB     -27.08342   -28.55601   -23.60461    -0.54692    -0.58181     0.10028
  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.   -27.083     -28.556     -23.604      -0.547      -0.582       0.100
  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)
 -----------------------------------------------------------------------------------
      2.16200      0.27471      6.58676         0.000159      0.000182      0.000474
     -4.35188      2.20408      9.08162        -0.001393      0.000251      0.000775
      0.79593     -1.53155      4.81328        -0.002355      0.002040     -0.000017
     -0.15756     -1.07139      5.11530        -0.000468      0.000614      0.000195
      0.74078     -1.95771      3.80195        -0.000789      0.000656     -0.000060
      1.10655     -2.30769      5.52396        -0.000610      0.000349     -0.000164
     -5.06758     -1.74370      9.71548        -0.000726      0.000321      0.000161
     -4.19902     -3.35948      7.80838         0.000035      0.000406      0.000292
     -3.33364     -0.84652      7.91316        -0.000371      0.000448      0.000404
     -1.68183      0.11615      9.79241        -0.000199      0.000895     -0.000226
     -1.72068      1.33723      2.45604        -0.000074      0.000343      0.000784
     -1.66200      1.07371      7.31508         0.000338     -0.000749     -0.001093
     -0.91678      1.82118      4.89086         0.003505     -0.001338     -0.000126
     -0.79280      3.51482      6.92902        -0.000186     -0.000400     -0.000548
     -0.74111     -1.38439      7.79423        -0.000397     -0.000632      0.000740
     -0.51097     -1.06597     11.91935        -0.000012     -0.000096     -0.000833
     -4.57172      1.42374      9.89347        -0.000402      0.000588      0.001630
      0.76879     -3.50633      7.72478        -0.000140     -0.000546      0.000159
      0.88553      5.51964      6.59079         0.000160     -0.000416     -0.000913
      0.83175      1.14514      2.97941         0.000812      0.000687     -0.003126
      0.89706     -1.86596      9.83809         0.001011     -0.000084     -0.000308
      0.93879      1.47931      6.76123         0.000879      0.000529      0.002717
      1.57392     -4.92386      9.81627         0.000457     -0.000466      0.000247
      1.92267     -1.13000      7.53839        -0.000405     -0.000729     -0.001106
      1.84307     -0.47441      4.84373        -0.002285      0.001818     -0.000092
     -2.11080      1.00859     12.23306        -0.000162     -0.000521      0.000220
     -5.83299     -1.31803      7.22453        -0.000232     -0.000045      0.000075
     -1.66530      5.97340      7.19332         0.000517     -0.000767      0.001031
      3.42652      1.19931      3.54493         0.000149     -0.000382      0.000814
      3.75209      0.87322      6.55866         0.000407     -0.000643      0.000072
      4.57049      3.37914      6.98643        -0.000333     -0.000134     -0.000451
     -4.60276     -1.82032      8.16034        -0.000516      0.000541      0.000472
     -1.84748     -0.26500      8.21207        -0.000152      0.000004     -0.000080
     -1.84335     -0.32840     11.35237        -0.000153     -0.000043     -0.000787
     -0.64062      5.02254      6.36309        -0.000027     -0.000485     -0.000091
     -0.56432      1.95616      6.48486         0.001889     -0.000655      0.000506
     -0.52147      1.97641      3.32714         0.001786      0.000119     -0.000953
      0.73932     -1.94891      8.23069        -0.000072     -0.000793     -0.000348
      0.77338     -1.94723     11.44250         0.000127     -0.000259     -0.000683
      0.93548     -5.00068      8.32916         0.000219     -0.000751      0.000625
      2.13064      0.28568      3.34491        -0.000214      0.000542     -0.000683
      4.98188      1.87518      6.45691         0.000225     -0.000400      0.000295
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30298006 eV

  ML energy  without entropy=     -320.30298006  ML energy(sigma->0) =     -320.30298006

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.09707855 E(eV): -.32030298E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1816  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60072   -14.33980   -11.85433    -0.27574    -0.29217     0.05035
  in kB     -27.08349   -28.55525   -23.60586    -0.54909    -0.58181     0.10027
  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.   -27.083     -28.555     -23.606      -0.549      -0.582       0.100
  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)
 -----------------------------------------------------------------------------------
      2.16201      0.27472      6.58679         0.000158      0.000184      0.000465
     -4.35210      2.20409      9.08173        -0.001373      0.000253      0.000769
      0.79553     -1.53121      4.81327        -0.002314      0.002009     -0.000015
     -0.15789     -1.07096      5.11541        -0.000461      0.000604      0.000194
      0.74025     -1.95727      3.80191        -0.000776      0.000645     -0.000059
      1.10611     -2.30745      5.52385        -0.000600      0.000344     -0.000162
     -5.06764     -1.74366      9.71550        -0.000723      0.000316      0.000158
     -4.19903     -3.35944      7.80841         0.000039      0.000404      0.000290
     -3.33367     -0.84649      7.91320        -0.000370      0.000449      0.000403
     -1.68185      0.11625      9.79239        -0.000194      0.000885     -0.000225
     -1.72070      1.33726      2.45614        -0.000070      0.000341      0.000772
     -1.66199      1.07364      7.31496         0.000341     -0.000747     -0.001081
     -0.91636      1.82100      4.89085         0.003452     -0.001313     -0.000126
     -0.79281      3.51478      6.92895        -0.000187     -0.000395     -0.000540
     -0.74114     -1.38443      7.79431        -0.000401     -0.000634      0.000732
     -0.51097     -1.06597     11.91926        -0.000013     -0.000097     -0.000823
     -4.57177      1.42375      9.89361        -0.000393      0.000599      0.001625
      0.76876     -3.50639      7.72480        -0.000132     -0.000540      0.000154
      0.88555      5.51960      6.59071         0.000158     -0.000413     -0.000908
      0.83185      1.14523      2.97902         0.000802      0.000675     -0.003075
      0.89718     -1.86596      9.83805         0.000995     -0.000088     -0.000305
      0.93889      1.47935      6.76158         0.000872      0.000529      0.002669
      1.57398     -4.92391      9.81630         0.000451     -0.000460      0.000243
      1.92265     -1.13010      7.53825        -0.000410     -0.000713     -0.001091
      1.84278     -0.47419      4.84372        -0.002247      0.001791     -0.000090
     -2.11081      1.00854     12.23308        -0.000162     -0.000519      0.000218
     -5.83302     -1.31803      7.22455        -0.000230     -0.000047      0.000071
     -1.66524      5.97330      7.19344         0.000511     -0.000753      0.001018
      3.42654      1.19925      3.54503         0.000145     -0.000372      0.000804
      3.75213      0.87316      6.55866         0.000405     -0.000639      0.000074
      4.57046      3.37913      6.98637        -0.000330     -0.000135     -0.000445
     -4.60279     -1.82029      8.16037        -0.000512      0.000535      0.000467
     -1.84749     -0.26500      8.21207        -0.000150      0.000002     -0.000080
     -1.84336     -0.32840     11.35232        -0.000152     -0.000047     -0.000780
     -0.64062      5.02251      6.36309        -0.000031     -0.000479     -0.000093
     -0.56419      1.95611      6.48490         0.001866     -0.000642      0.000494
     -0.52136      1.97641      3.32707         0.001763      0.000122     -0.000939
      0.73933     -1.94896      8.23067        -0.000077     -0.000787     -0.000344
      0.77339     -1.94724     11.44246         0.000122     -0.000261     -0.000675
      0.93549     -5.00073      8.32921         0.000217     -0.000742      0.000616
      2.13062      0.28572      3.34486        -0.000211      0.000536     -0.000671
      4.98189      1.87516      6.45692         0.000223     -0.000398      0.000292
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30299162 eV

  ML energy  without entropy=     -320.30299162  ML energy(sigma->0) =     -320.30299162

      MLFF:  cpu time      0.0117: real time      0.0118
     LOOP+:  cpu time      0.0117: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.09859511 E(eV): -.32030299E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1817  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60075   -14.33942   -11.85496    -0.27683    -0.29217     0.05035
  in kB     -27.08357   -28.55450   -23.60712    -0.55127    -0.58181     0.10026
  external pressure =      -26.42 kB  Pullay stress =        0.00 kB

  kinetic pressure (ideal gas correction) =      0.00 kB
  total pressure  =    -26.41 kB
  Total+kin.   -27.083     -28.554     -23.607      -0.551      -0.582       0.100
  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)
 -----------------------------------------------------------------------------------
      2.16202      0.27473      6.58683         0.000156      0.000185      0.000457
     -4.35232      2.20411      9.08184        -0.001353      0.000254      0.000763
      0.79512     -1.53087      4.81327        -0.002273      0.001976     -0.000016
     -0.15822     -1.07053      5.11552        -0.000455      0.000595      0.000193
      0.73972     -1.95684      3.80187        -0.000763      0.000636     -0.000057
      1.10567     -2.30722      5.52375        -0.000589      0.000338     -0.000159
     -5.06771     -1.74362      9.71552        -0.000720      0.000310      0.000155
     -4.19904     -3.35940      7.80844         0.000043      0.000401      0.000287
     -3.33370     -0.84645      7.91324        -0.000369      0.000450      0.000401
     -1.68188      0.11635      9.79237        -0.000188      0.000875     -0.000223
     -1.72072      1.33730      2.45623        -0.000066      0.000339      0.000760
     -1.66197      1.07356      7.31485         0.000344     -0.000745     -0.001068
     -0.91594      1.82083      4.89084         0.003400     -0.001289     -0.000126
     -0.79283      3.51473      6.92889        -0.000187     -0.000389     -0.000532
     -0.74116     -1.38448      7.79439        -0.000404     -0.000637      0.000725
     -0.51097     -1.06598     11.91916        -0.000014     -0.000098     -0.000813
     -4.57182      1.42376      9.89376        -0.000383      0.000610      0.001619
      0.76873     -3.50645      7.72483        -0.000123     -0.000534      0.000149
      0.88557      5.51956      6.59062         0.000155     -0.000410     -0.000904
      0.83195      1.14531      2.97864         0.000792      0.000663     -0.003023
      0.89730     -1.86596      9.83802         0.000979     -0.000091     -0.000302
      0.93898      1.47940      6.76192         0.000864      0.000529      0.002620
      1.57403     -4.92396      9.81632         0.000444     -0.000454      0.000238
      1.92263     -1.13020      7.53812        -0.000414     -0.000697     -0.001075
      1.84250     -0.47398      4.84370        -0.002210      0.001765     -0.000088
     -2.11082      1.00849     12.23310        -0.000163     -0.000516      0.000216
     -5.83304     -1.31802      7.22456        -0.000227     -0.000049      0.000067
     -1.66519      5.97320      7.19356         0.000506     -0.000740      0.001004
      3.42656      1.19920      3.54512         0.000140     -0.000364      0.000795
      3.75217      0.87309      6.55866         0.000403     -0.000634      0.000076
      4.57043      3.37912      6.98632        -0.000328     -0.000135     -0.000438
     -4.60282     -1.82026      8.16041        -0.000508      0.000529      0.000462
     -1.84749     -0.26499      8.21206        -0.000148      0.000000     -0.000080
     -1.84336     -0.32840     11.35228        -0.000152     -0.000050     -0.000773
     -0.64061      5.02248      6.36308        -0.000035     -0.000474     -0.000094
     -0.56407      1.95607      6.48494         0.001844     -0.000630      0.000481
     -0.52124      1.97642      3.32701         0.001740      0.000125     -0.000923
      0.73933     -1.94900      8.23064        -0.000083     -0.000780     -0.000340
      0.77340     -1.94725     11.44241         0.000117     -0.000263     -0.000667
      0.93551     -5.00077      8.32925         0.000215     -0.000733      0.000607
      2.13061      0.28576      3.34481        -0.000208      0.000530     -0.000660
      4.98190      1.87513      6.45694         0.000222     -0.000396      0.000289
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30300302 eV

  ML energy  without entropy=     -320.30300302  ML energy(sigma->0) =     -320.30300302

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.10011143 E(eV): -.32030300E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1818  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60079   -14.33905   -11.85558    -0.27792    -0.29217     0.05035
  in kB     -27.08364   -28.55375   -23.60836    -0.55344    -0.58180     0.10027
  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.   -27.083     -28.554     -23.608      -0.554      -0.582       0.100
  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)
 -----------------------------------------------------------------------------------
      2.16203      0.27473      6.58687         0.000155      0.000187      0.000448
     -4.35255      2.20412      9.08195        -0.001333      0.000255      0.000757
      0.79471     -1.53052      4.81326        -0.002233      0.001943     -0.000017
     -0.15854     -1.07010      5.11563        -0.000449      0.000586      0.000191
      0.73918     -1.95641      3.80182        -0.000751      0.000626     -0.000055
      1.10523     -2.30698      5.52364        -0.000579      0.000332     -0.000156
     -5.06778     -1.74358      9.71554        -0.000717      0.000304      0.000152
     -4.19905     -3.35936      7.80847         0.000048      0.000397      0.000285
     -3.33374     -0.84642      7.91328        -0.000369      0.000451      0.000400
     -1.68191      0.11645      9.79234        -0.000183      0.000864     -0.000222
     -1.72074      1.33733      2.45633        -0.000061      0.000337      0.000747
     -1.66195      1.07349      7.31473         0.000346     -0.000744     -0.001054
     -0.91552      1.82066      4.89083         0.003347     -0.001265     -0.000126
     -0.79284      3.51469      6.92882        -0.000187     -0.000383     -0.000524
     -0.74119     -1.38453      7.79447        -0.000407     -0.000639      0.000717
     -0.51097     -1.06599     11.91907        -0.000015     -0.000099     -0.000803
     -4.57188      1.42377      9.89391        -0.000374      0.000621      0.001612
      0.76870     -3.50651      7.72485        -0.000115     -0.000528      0.000144
      0.88559      5.51952      6.59053         0.000153     -0.000407     -0.000899
      0.83204      1.14540      2.97825         0.000783      0.000651     -0.002972
      0.89743     -1.86596      9.83799         0.000963     -0.000094     -0.000298
      0.93908      1.47945      6.76227         0.000856      0.000528      0.002572
      1.57409     -4.92401      9.81635         0.000437     -0.000448      0.000234
      1.92260     -1.13031      7.53799        -0.000418     -0.000680     -0.001060
      1.84221     -0.47376      4.84369        -0.002173      0.001738     -0.000085
     -2.11083      1.00844     12.23313        -0.000163     -0.000514      0.000214
     -5.83307     -1.31802      7.22458        -0.000225     -0.000051      0.000063
     -1.66513      5.97311      7.19368         0.000500     -0.000726      0.000990
      3.42659      1.19914      3.54521         0.000136     -0.000355      0.000785
      3.75221      0.87302      6.55866         0.000401     -0.000630      0.000078
      4.57039      3.37911      6.98627        -0.000325     -0.000136     -0.000432
     -4.60285     -1.82022      8.16044        -0.000504      0.000523      0.000456
     -1.84750     -0.26499      8.21206        -0.000147     -0.000001     -0.000080
     -1.84337     -0.32840     11.35223        -0.000151     -0.000053     -0.000766
     -0.64061      5.02245      6.36308        -0.000038     -0.000469     -0.000096
     -0.56395      1.95602      6.48498         0.001823     -0.000617      0.000468
     -0.52112      1.97642      3.32694         0.001716      0.000128     -0.000908
      0.73934     -1.94905      8.23062        -0.000088     -0.000774     -0.000336
      0.77342     -1.94726     11.44237         0.000112     -0.000265     -0.000659
      0.93553     -5.00082      8.32929         0.000213     -0.000724      0.000598
      2.13059      0.28579      3.34476        -0.000205      0.000525     -0.000648
      4.98192      1.87511      6.45696         0.000221     -0.000394      0.000285
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30301426 eV

  ML energy  without entropy=     -320.30301426  ML energy(sigma->0) =     -320.30301426

      MLFF:  cpu time      0.0106: real time      0.0134
     LOOP+:  cpu time      0.0106: real time      0.0134

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.10162750 E(eV): -.32030301E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1819  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60083   -14.33867   -11.85621    -0.27901    -0.29217     0.05036
  in kB     -27.08372   -28.55301   -23.60961    -0.55561    -0.58181     0.10027
  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.   -27.083     -28.553     -23.609      -0.556      -0.582       0.100
  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)
 -----------------------------------------------------------------------------------
      2.16204      0.27474      6.58690         0.000153      0.000189      0.000439
     -4.35277      2.20414      9.08206        -0.001313      0.000256      0.000751
      0.79431     -1.53018      4.81325        -0.002194      0.001910     -0.000018
     -0.15887     -1.06967      5.11574        -0.000441      0.000576      0.000189
      0.73865     -1.95597      3.80178        -0.000738      0.000617     -0.000052
      1.10480     -2.30674      5.52353        -0.000568      0.000326     -0.000153
     -5.06785     -1.74353      9.71556        -0.000714      0.000299      0.000149
     -4.19906     -3.35931      7.80850         0.000052      0.000394      0.000282
     -3.33377     -0.84638      7.91331        -0.000368      0.000452      0.000398
     -1.68194      0.11655      9.79232        -0.000177      0.000854     -0.000220
     -1.72076      1.33737      2.45643        -0.000057      0.000334      0.000735
     -1.66193      1.07342      7.31461         0.000348     -0.000743     -0.001040
     -0.91510      1.82049      4.89082         0.003295     -0.001241     -0.000126
     -0.79286      3.51464      6.92876        -0.000187     -0.000378     -0.000516
     -0.74122     -1.38458      7.79455        -0.000410     -0.000641      0.000709
     -0.51097     -1.06600     11.91898        -0.000015     -0.000101     -0.000793
     -4.57193      1.42378      9.89406        -0.000364      0.000631      0.001606
      0.76867     -3.50657      7.72488        -0.000107     -0.000522      0.000139
      0.88561      5.51948      6.59045         0.000150     -0.000404     -0.000895
      0.83214      1.14549      2.97786         0.000773      0.000639     -0.002921
      0.89755     -1.86596      9.83795         0.000947     -0.000098     -0.000295
      0.93917      1.47949      6.76262         0.000848      0.000528      0.002523
      1.57415     -4.92406      9.81638         0.000430     -0.000443      0.000229
      1.92258     -1.13041      7.53786        -0.000422     -0.000664     -0.001044
      1.84192     -0.47354      4.84368        -0.002135      0.001712     -0.000083
     -2.11084      1.00840     12.23315        -0.000164     -0.000512      0.000212
     -5.83309     -1.31802      7.22459        -0.000223     -0.000053      0.000060
     -1.66508      5.97301      7.19380         0.000495     -0.000713      0.000976
      3.42661      1.19909      3.54531         0.000131     -0.000346      0.000775
      3.75225      0.87296      6.55866         0.000399     -0.000625      0.000080
      4.57036      3.37910      6.98621        -0.000322     -0.000136     -0.000425
     -4.60288     -1.82019      8.16047        -0.000500      0.000517      0.000451
     -1.84751     -0.26498      8.21205        -0.000145     -0.000003     -0.000080
     -1.84338     -0.32840     11.35218        -0.000151     -0.000056     -0.000760
     -0.64061      5.02242      6.36308        -0.000042     -0.000463     -0.000097
     -0.56382      1.95598      6.48503         0.001801     -0.000604      0.000455
     -0.52101      1.97642      3.32688         0.001692      0.000132     -0.000893
      0.73934     -1.94910      8.23060        -0.000094     -0.000767     -0.000332
      0.77343     -1.94727     11.44233         0.000107     -0.000266     -0.000651
      0.93554     -5.00087      8.32933         0.000212     -0.000716      0.000590
      2.13057      0.28583      3.34471        -0.000201      0.000520     -0.000636
      4.98193      1.87509      6.45698         0.000219     -0.000391      0.000282
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30302533 eV

  ML energy  without entropy=     -320.30302533  ML energy(sigma->0) =     -320.30302533

      MLFF:  cpu time      0.0103: real time      0.0142
     LOOP+:  cpu time      0.0103: real time      0.0142

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.10314332 E(eV): -.32030303E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1820  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60114   -14.33831   -11.85706    -0.28009    -0.29219     0.05061
  in kB     -27.08434   -28.55228   -23.61130    -0.55775    -0.58184     0.10079
  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.   -27.084     -28.552     -23.611      -0.558      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16205      0.27475      6.58694         0.000151      0.000191      0.000430
     -4.35299      2.20415      9.08217        -0.001292      0.000258      0.000744
      0.79390     -1.52984      4.81324        -0.002157      0.001878     -0.000016
     -0.15920     -1.06924      5.11585        -0.000432      0.000565      0.000186
      0.73811     -1.95554      3.80174        -0.000726      0.000607     -0.000051
      1.10436     -2.30651      5.52343        -0.000557      0.000321     -0.000150
     -5.06792     -1.74349      9.71558        -0.000710      0.000293      0.000147
     -4.19907     -3.35927      7.80853         0.000056      0.000390      0.000279
     -3.33380     -0.84634      7.91335        -0.000368      0.000452      0.000397
     -1.68196      0.11665      9.79229        -0.000172      0.000844     -0.000218
     -1.72077      1.33740      2.45652        -0.000052      0.000332      0.000722
     -1.66190      1.07334      7.31449         0.000350     -0.000741     -0.001026
     -0.91468      1.82032      4.89081         0.003243     -0.001216     -0.000126
     -0.79287      3.51459      6.92869        -0.000188     -0.000372     -0.000507
     -0.74124     -1.38463      7.79463        -0.000412     -0.000643      0.000702
     -0.51096     -1.06600     11.91888        -0.000016     -0.000102     -0.000783
     -4.57198      1.42380      9.89421        -0.000355      0.000640      0.001601
      0.76864     -3.50664      7.72490        -0.000099     -0.000516      0.000135
      0.88563      5.51943      6.59036         0.000147     -0.000401     -0.000890
      0.83224      1.14557      2.97748         0.000763      0.000627     -0.002870
      0.89767     -1.86596      9.83792         0.000931     -0.000101     -0.000291
      0.93927      1.47954      6.76296         0.000840      0.000528      0.002474
      1.57420     -4.92412      9.81641         0.000423     -0.000437      0.000225
      1.92255     -1.13051      7.53773        -0.000426     -0.000648     -0.001028
      1.84164     -0.47332      4.84367        -0.002171      0.001690     -0.000013
     -2.11086      1.00835     12.23317        -0.000164     -0.000509      0.000210
     -5.83312     -1.31802      7.22460        -0.000221     -0.000055      0.000056
     -1.66502      5.97292      7.19392         0.000489     -0.000701      0.000961
      3.42663      1.19903      3.54540         0.000127     -0.000337      0.000765
      3.75229      0.87289      6.55866         0.000397     -0.000621      0.000082
      4.57032      3.37909      6.98616        -0.000319     -0.000137     -0.000419
     -4.60291     -1.82015      8.16050        -0.000496      0.000511      0.000445
     -1.84752     -0.26498      8.21205        -0.000069     -0.000009     -0.000147
     -1.84339     -0.32839     11.35213        -0.000150     -0.000059     -0.000753
     -0.64060      5.02239      6.36308        -0.000046     -0.000456     -0.000098
     -0.56370      1.95593      6.48507         0.001779     -0.000591      0.000441
     -0.52089      1.97642      3.32681         0.001669      0.000135     -0.000877
      0.73934     -1.94915      8.23058        -0.000100     -0.000761     -0.000329
      0.77344     -1.94728     11.44229         0.000102     -0.000268     -0.000643
      0.93556     -5.00092      8.32938         0.000209     -0.000707      0.000581
      2.13056      0.28586      3.34466        -0.000197      0.000514     -0.000624
      4.98194      1.87506      6.45700         0.000218     -0.000389      0.000279
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30303625 eV

  ML energy  without entropy=     -320.30303625  ML energy(sigma->0) =     -320.30303625

      MLFF:  cpu time      0.0117: real time      0.0119
     LOOP+:  cpu time      0.0117: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.10465889 E(eV): -.32030304E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1821  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60119   -14.33794   -11.85769    -0.28118    -0.29219     0.05063
  in kB     -27.08443   -28.55155   -23.61255    -0.55992    -0.58185     0.10082
  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.   -27.084     -28.551     -23.612      -0.560      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16206      0.27475      6.58698         0.000149      0.000192      0.000422
     -4.35321      2.20417      9.08228        -0.001272      0.000260      0.000736
      0.79350     -1.52950      4.81323        -0.002121      0.001846     -0.000012
     -0.15952     -1.06882      5.11597        -0.000422      0.000554      0.000183
      0.73758     -1.95511      3.80169        -0.000714      0.000597     -0.000051
      1.10393     -2.30627      5.52332        -0.000547      0.000315     -0.000148
     -5.06799     -1.74345      9.71560        -0.000707      0.000288      0.000145
     -4.19908     -3.35923      7.80856         0.000061      0.000385      0.000277
     -3.33383     -0.84631      7.91339        -0.000366      0.000453      0.000395
     -1.68199      0.11675      9.79227        -0.000166      0.000833     -0.000218
     -1.72079      1.33743      2.45662        -0.000047      0.000329      0.000710
     -1.66188      1.07327      7.31437         0.000353     -0.000736     -0.001014
     -0.91425      1.82015      4.89080         0.003190     -0.001192     -0.000125
     -0.79289      3.51455      6.92862        -0.000188     -0.000366     -0.000499
     -0.74127     -1.38468      7.79471        -0.000413     -0.000647      0.000693
     -0.51096     -1.06601     11.91879        -0.000016     -0.000104     -0.000773
     -4.57203      1.42381      9.89436        -0.000346      0.000649      0.001595
      0.76861     -3.50670      7.72493        -0.000091     -0.000509      0.000130
      0.88565      5.51939      6.59027         0.000143     -0.000399     -0.000885
      0.83234      1.14566      2.97709         0.000752      0.000617     -0.002820
      0.89780     -1.86596      9.83788         0.000914     -0.000104     -0.000288
      0.93936      1.47959      6.76331         0.000831      0.000528      0.002426
      1.57426     -4.92417      9.81644         0.000417     -0.000431      0.000222
      1.92253     -1.13061      7.53760        -0.000429     -0.000632     -0.001012
      1.84135     -0.47310      4.84366        -0.002131      0.001667     -0.000016
     -2.11087      1.00830     12.23320        -0.000164     -0.000506      0.000208
     -5.83314     -1.31802      7.22462        -0.000218     -0.000057      0.000052
     -1.66496      5.97282      7.19404         0.000484     -0.000688      0.000947
      3.42666      1.19897      3.54550         0.000123     -0.000328      0.000755
      3.75234      0.87282      6.55866         0.000395     -0.000616      0.000084
      4.57029      3.37908      6.98611        -0.000317     -0.000138     -0.000413
     -4.60294     -1.82012      8.16053        -0.000491      0.000507      0.000439
     -1.84753     -0.26497      8.21204        -0.000072     -0.000012     -0.000143
     -1.84340     -0.32839     11.35209        -0.000149     -0.000062     -0.000747
     -0.64060      5.02236      6.36307        -0.000049     -0.000450     -0.000100
     -0.56358      1.95588      6.48511         0.001757     -0.000578      0.000427
     -0.52077      1.97643      3.32674         0.001645      0.000138     -0.000862
      0.73935     -1.94920      8.23056        -0.000105     -0.000754     -0.000325
      0.77346     -1.94730     11.44224         0.000097     -0.000269     -0.000635
      0.93557     -5.00097      8.32942         0.000207     -0.000698      0.000572
      2.13054      0.28590      3.34461        -0.000193      0.000507     -0.000609
      4.98196      1.87504      6.45702         0.000217     -0.000386      0.000275
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30304701 eV

  ML energy  without entropy=     -320.30304701  ML energy(sigma->0) =     -320.30304701

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.10617423 E(eV): -.32030305E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1822  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60126   -14.33757   -11.85832    -0.28227    -0.29219     0.05064
  in kB     -27.08457   -28.55082   -23.61382    -0.56209    -0.58185     0.10083
  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.   -27.084     -28.551     -23.614      -0.562      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16207      0.27476      6.58701         0.000147      0.000194      0.000414
     -4.35344      2.20419      9.08239        -0.001251      0.000261      0.000729
      0.79309     -1.52916      4.81322        -0.002087      0.001812     -0.000006
     -0.15985     -1.06839      5.11608        -0.000417      0.000544      0.000178
      0.73705     -1.95468      3.80165        -0.000702      0.000587     -0.000051
      1.10349     -2.30604      5.52322        -0.000537      0.000310     -0.000146
     -5.06806     -1.74340      9.71562        -0.000704      0.000282      0.000144
     -4.19909     -3.35918      7.80859         0.000065      0.000380      0.000274
     -3.33386     -0.84627      7.91343        -0.000363      0.000454      0.000394
     -1.68202      0.11685      9.79225        -0.000160      0.000822     -0.000219
     -1.72081      1.33747      2.45672        -0.000042      0.000327      0.000698
     -1.66186      1.07319      7.31426         0.000357     -0.000729     -0.001003
     -0.91383      1.81998      4.89078         0.003138     -0.001168     -0.000124
     -0.79290      3.51450      6.92856        -0.000188     -0.000361     -0.000490
     -0.74130     -1.38473      7.79479        -0.000411     -0.000651      0.000684
     -0.51096     -1.06602     11.91869        -0.000017     -0.000106     -0.000762
     -4.57209      1.42383      9.89451        -0.000337      0.000657      0.001589
      0.76858     -3.50676      7.72495        -0.000083     -0.000503      0.000125
      0.88567      5.51935      6.59018         0.000139     -0.000396     -0.000880
      0.83244      1.14574      2.97670         0.000739      0.000607     -0.002770
      0.89792     -1.86596      9.83785         0.000898     -0.000108     -0.000285
      0.93946      1.47964      6.76365         0.000825      0.000527      0.002379
      1.57431     -4.92422      9.81647         0.000410     -0.000425      0.000218
      1.92250     -1.13071      7.53747        -0.000433     -0.000615     -0.000996
      1.84107     -0.47288      4.84365        -0.002087      0.001645     -0.000023
     -2.11088      1.00825     12.23322        -0.000165     -0.000504      0.000207
     -5.83317     -1.31801      7.22463        -0.000216     -0.000059      0.000049
     -1.66491      5.97273      7.19416         0.000478     -0.000676      0.000934
      3.42668      1.19892      3.54559         0.000119     -0.000320      0.000746
      3.75238      0.87275      6.55866         0.000393     -0.000612      0.000085
      4.57026      3.37907      6.98605        -0.000314     -0.000139     -0.000406
     -4.60297     -1.82008      8.16056        -0.000485      0.000502      0.000433
     -1.84754     -0.26497      8.21204        -0.000079     -0.000016     -0.000134
     -1.84340     -0.32839     11.35204        -0.000148     -0.000064     -0.000742
     -0.64059      5.02233      6.36307        -0.000052     -0.000443     -0.000102
     -0.56345      1.95584      6.48515         0.001735     -0.000566      0.000413
     -0.52065      1.97643      3.32668         0.001622      0.000142     -0.000848
      0.73935     -1.94925      8.23053        -0.000110     -0.000748     -0.000321
      0.77347     -1.94731     11.44220         0.000092     -0.000271     -0.000627
      0.93559     -5.00102      8.32946         0.000205     -0.000690      0.000562
      2.13053      0.28593      3.34456        -0.000189      0.000499     -0.000591
      4.98197      1.87501      6.45704         0.000216     -0.000383      0.000271
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30305761 eV

  ML energy  without entropy=     -320.30305761  ML energy(sigma->0) =     -320.30305761

      MLFF:  cpu time      0.0101: real time      0.0167
     LOOP+:  cpu time      0.0101: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.10768932 E(eV): -.32030306E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1823  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60131   -14.33721   -11.85896    -0.28336    -0.29220     0.05066
  in kB     -27.08467   -28.55009   -23.61509    -0.56427    -0.58187     0.10089
  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.   -27.084     -28.550     -23.615      -0.564      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16208      0.27477      6.58705         0.000144      0.000196      0.000407
     -4.35366      2.20420      9.08250        -0.001231      0.000262      0.000723
      0.79269     -1.52881      4.81321        -0.002054      0.001779     -0.000001
     -0.16017     -1.06797      5.11619        -0.000409      0.000532      0.000175
      0.73652     -1.95424      3.80161        -0.000689      0.000577     -0.000051
      1.10306     -2.30580      5.52311        -0.000527      0.000304     -0.000144
     -5.06813     -1.74336      9.71564        -0.000700      0.000276      0.000142
     -4.19909     -3.35914      7.80862         0.000069      0.000375      0.000271
     -3.33389     -0.84623      7.91347        -0.000359      0.000455      0.000392
     -1.68205      0.11695      9.79222        -0.000154      0.000810     -0.000220
     -1.72082      1.33750      2.45681        -0.000037      0.000324      0.000685
     -1.66184      1.07312      7.31414         0.000362     -0.000720     -0.000993
     -0.91341      1.81981      4.89077         0.003085     -0.001144     -0.000122
     -0.79292      3.51445      6.92849        -0.000189     -0.000356     -0.000481
     -0.74133     -1.38478      7.79487        -0.000409     -0.000657      0.000673
     -0.51096     -1.06603     11.91860        -0.000018     -0.000107     -0.000752
     -4.57214      1.42385      9.89467        -0.000327      0.000666      0.001582
      0.76855     -3.50682      7.72498        -0.000075     -0.000497      0.000120
      0.88569      5.51931      6.59009         0.000135     -0.000393     -0.000875
      0.83254      1.14583      2.97632         0.000726      0.000597     -0.002720
      0.89804     -1.86596      9.83782         0.000881     -0.000111     -0.000281
      0.93955      1.47969      6.76400         0.000816      0.000527      0.002331
      1.57437     -4.92427      9.81650         0.000403     -0.000419      0.000215
      1.92248     -1.13081      7.53734        -0.000437     -0.000599     -0.000979
      1.84078     -0.47266      4.84363        -0.002043      0.001625     -0.000033
     -2.11089      1.00819     12.23324        -0.000165     -0.000501      0.000205
     -5.83319     -1.31801      7.22465        -0.000214     -0.000061      0.000045
     -1.66485      5.97263      7.19429         0.000472     -0.000663      0.000921
      3.42670      1.19886      3.54569         0.000116     -0.000311      0.000737
      3.75242      0.87268      6.55865         0.000390     -0.000608      0.000087
      4.57022      3.37905      6.98600        -0.000311     -0.000140     -0.000400
     -4.60300     -1.82005      8.16059        -0.000479      0.000499      0.000426
     -1.84754     -0.26497      8.21203        -0.000089     -0.000020     -0.000122
     -1.84341     -0.32839     11.35199        -0.000147     -0.000067     -0.000738
     -0.64059      5.02230      6.36307        -0.000055     -0.000436     -0.000103
     -0.56333      1.95579      6.48519         0.001713     -0.000553      0.000400
     -0.52054      1.97643      3.32661         0.001599      0.000145     -0.000833
      0.73936     -1.94929      8.23051        -0.000114     -0.000742     -0.000317
      0.77348     -1.94732     11.44216         0.000088     -0.000272     -0.000619
      0.93560     -5.00107      8.32950         0.000203     -0.000681      0.000553
      2.13051      0.28597      3.34451        -0.000185      0.000490     -0.000571
      4.98199      1.87499      6.45706         0.000215     -0.000380      0.000267
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30306805 eV

  ML energy  without entropy=     -320.30306805  ML energy(sigma->0) =     -320.30306805

      MLFF:  cpu time      0.0101: real time      0.0157
     LOOP+:  cpu time      0.0101: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.10920416 E(eV): -.32030307E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1824  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60136   -14.33684   -11.85960    -0.28446    -0.29221     0.05069
  in kB     -27.08478   -28.54936   -23.61636    -0.56646    -0.58188     0.10095
  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.   -27.085     -28.549     -23.616      -0.567      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16209      0.27478      6.58709         0.000142      0.000198      0.000401
     -4.35388      2.20422      9.08261        -0.001210      0.000262      0.000717
      0.79228     -1.52847      4.81321        -0.002019      0.001745      0.000003
     -0.16050     -1.06754      5.11630        -0.000402      0.000520      0.000172
      0.73598     -1.95381      3.80157        -0.000677      0.000568     -0.000050
      1.10263     -2.30557      5.52300        -0.000517      0.000297     -0.000141
     -5.06820     -1.74332      9.71566        -0.000697      0.000270      0.000140
     -4.19910     -3.35909      7.80865         0.000073      0.000371      0.000268
     -3.33393     -0.84619      7.91351        -0.000355      0.000455      0.000391
     -1.68207      0.11705      9.79220        -0.000148      0.000798     -0.000222
     -1.72084      1.33754      2.45691        -0.000032      0.000321      0.000673
     -1.66181      1.07304      7.31402         0.000367     -0.000710     -0.000984
     -0.91298      1.81964      4.89076         0.003033     -0.001120     -0.000120
     -0.79294      3.51441      6.92843        -0.000189     -0.000350     -0.000472
     -0.74136     -1.38484      7.79495        -0.000407     -0.000662      0.000663
     -0.51096     -1.06603     11.91850        -0.000019     -0.000108     -0.000741
     -4.57219      1.42387      9.89483        -0.000318      0.000675      0.001574
      0.76852     -3.50689      7.72500        -0.000067     -0.000491      0.000115
      0.88571      5.51927      6.59000         0.000132     -0.000391     -0.000869
      0.83264      1.14592      2.97593         0.000712      0.000589     -0.002671
      0.89816     -1.86596      9.83778         0.000865     -0.000114     -0.000278
      0.93965      1.47974      6.76434         0.000806      0.000528      0.002284
      1.57443     -4.92432      9.81653         0.000396     -0.000414      0.000212
      1.92245     -1.13091      7.53721        -0.000441     -0.000583     -0.000962
      1.84050     -0.47244      4.84362        -0.001997      0.001605     -0.000046
     -2.11090      1.00814     12.23327        -0.000165     -0.000499      0.000203
     -5.83322     -1.31801      7.22466        -0.000212     -0.000063      0.000041
     -1.66479      5.97254      7.19441         0.000466     -0.000651      0.000908
      3.42673      1.19881      3.54578         0.000112     -0.000303      0.000728
      3.75246      0.87262      6.55865         0.000387     -0.000603      0.000088
      4.57019      3.37904      6.98595        -0.000308     -0.000141     -0.000393
     -4.60304     -1.82002      8.16062        -0.000472      0.000495      0.000419
     -1.84755     -0.26496      8.21203        -0.000100     -0.000026     -0.000108
     -1.84342     -0.32839     11.35194        -0.000145     -0.000069     -0.000734
     -0.64059      5.02227      6.36306        -0.000059     -0.000429     -0.000105
     -0.56321      1.95574      6.48524         0.001690     -0.000541      0.000386
     -0.52042      1.97644      3.32655         0.001576      0.000147     -0.000819
      0.73936     -1.94934      8.23049        -0.000117     -0.000736     -0.000313
      0.77349     -1.94733     11.44211         0.000083     -0.000273     -0.000611
      0.93562     -5.00111      8.32955         0.000200     -0.000673      0.000544
      2.13049      0.28601      3.34446        -0.000182      0.000480     -0.000551
      4.98200      1.87496      6.45707         0.000213     -0.000377      0.000263
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30307832 eV

  ML energy  without entropy=     -320.30307832  ML energy(sigma->0) =     -320.30307832

      MLFF:  cpu time      0.0112: real time      0.0122
     LOOP+:  cpu time      0.0112: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.11071875 E(eV): -.32030308E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1825  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60142   -14.33648   -11.86024    -0.28556    -0.29222     0.05073
  in kB     -27.08489   -28.54865   -23.61764    -0.56865    -0.58190     0.10103
  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.   -27.085     -28.549     -23.617      -0.569      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16210      0.27479      6.58712         0.000140      0.000199      0.000394
     -4.35411      2.20424      9.08272        -0.001190      0.000263      0.000710
      0.79188     -1.52813      4.81320        -0.001984      0.001711      0.000004
     -0.16082     -1.06712      5.11642        -0.000397      0.000509      0.000170
      0.73545     -1.95338      3.80152        -0.000664      0.000559     -0.000048
      1.10219     -2.30534      5.52290        -0.000506      0.000291     -0.000139
     -5.06827     -1.74328      9.71568        -0.000693      0.000265      0.000137
     -4.19911     -3.35905      7.80868         0.000077      0.000367      0.000265
     -3.33396     -0.84615      7.91354        -0.000351      0.000455      0.000389
     -1.68210      0.11715      9.79217        -0.000141      0.000786     -0.000222
     -1.72086      1.33757      2.45701        -0.000027      0.000318      0.000661
     -1.66179      1.07296      7.31390         0.000373     -0.000699     -0.000975
     -0.91256      1.81947      4.89075         0.002980     -0.001096     -0.000119
     -0.79295      3.51436      6.92836        -0.000189     -0.000344     -0.000463
     -0.74139     -1.38489      7.79503        -0.000406     -0.000667      0.000652
     -0.51096     -1.06604     11.91841        -0.000021     -0.000109     -0.000731
     -4.57224      1.42389      9.89498        -0.000308      0.000683      0.001566
      0.76849     -3.50695      7.72503        -0.000059     -0.000485      0.000110
      0.88573      5.51923      6.58991         0.000129     -0.000388     -0.000864
      0.83274      1.14600      2.97555         0.000698      0.000580     -0.002621
      0.89829     -1.86597      9.83775         0.000848     -0.000117     -0.000274
      0.93975      1.47979      6.76469         0.000796      0.000528      0.002236
      1.57448     -4.92438      9.81656         0.000389     -0.000408      0.000210
      1.92242     -1.13100      7.53708        -0.000444     -0.000566     -0.000945
      1.84021     -0.47222      4.84361        -0.001953      0.001585     -0.000058
     -2.11092      1.00809     12.23329        -0.000165     -0.000497      0.000200
     -5.83324     -1.31801      7.22467        -0.000209     -0.000065      0.000038
     -1.66474      5.97244      7.19453         0.000460     -0.000638      0.000896
      3.42675      1.19875      3.54588         0.000109     -0.000295      0.000718
      3.75251      0.87255      6.55865         0.000385     -0.000599      0.000090
      4.57015      3.37903      6.98589        -0.000305     -0.000142     -0.000387
     -4.60307     -1.81998      8.16065        -0.000465      0.000492      0.000413
     -1.84756     -0.26496      8.21202        -0.000111     -0.000031     -0.000095
     -1.84343     -0.32839     11.35190        -0.000143     -0.000071     -0.000730
     -0.64059      5.02223      6.36306        -0.000062     -0.000422     -0.000105
     -0.56308      1.95570      6.48528         0.001667     -0.000528      0.000372
     -0.52030      1.97644      3.32648         0.001554      0.000150     -0.000804
      0.73936     -1.94939      8.23047        -0.000120     -0.000731     -0.000309
      0.77350     -1.94734     11.44207         0.000079     -0.000275     -0.000603
      0.93563     -5.00116      8.32959         0.000197     -0.000665      0.000535
      2.13048      0.28604      3.34441        -0.000178      0.000470     -0.000530
      4.98201      1.87494      6.45709         0.000212     -0.000374      0.000258
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30308843 eV

  ML energy  without entropy=     -320.30308843  ML energy(sigma->0) =     -320.30308843

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.11223309 E(eV): -.32030309E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1826  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60148   -14.33613   -11.86089    -0.28667    -0.29223     0.05078
  in kB     -27.08502   -28.54796   -23.61892    -0.57084    -0.58193     0.10112
  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.   -27.085     -28.548     -23.619      -0.571      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16211      0.27479      6.58716         0.000137      0.000202      0.000388
     -4.35433      2.20426      9.08283        -0.001170      0.000263      0.000704
      0.79148     -1.52779      4.81319        -0.001946      0.001677      0.000003
     -0.16115     -1.06669      5.11653        -0.000393      0.000499      0.000168
      0.73492     -1.95295      3.80148        -0.000652      0.000550     -0.000045
      1.10176     -2.30510      5.52279        -0.000496      0.000285     -0.000135
     -5.06835     -1.74324      9.71570        -0.000689      0.000259      0.000133
     -4.19911     -3.35901      7.80871         0.000081      0.000365      0.000262
     -3.33399     -0.84611      7.91358        -0.000349      0.000454      0.000387
     -1.68213      0.11725      9.79215        -0.000135      0.000773     -0.000222
     -1.72087      1.33761      2.45710        -0.000023      0.000315      0.000648
     -1.66177      1.07289      7.31378         0.000377     -0.000690     -0.000965
     -0.91214      1.81930      4.89074         0.002927     -0.001072     -0.000118
     -0.79297      3.51432      6.92829        -0.000190     -0.000338     -0.000454
     -0.74142     -1.38494      7.79511        -0.000407     -0.000670      0.000641
     -0.51095     -1.06605     11.91831        -0.000023     -0.000110     -0.000721
     -4.57230      1.42391      9.89514        -0.000299      0.000691      0.001559
      0.76846     -3.50701      7.72505        -0.000051     -0.000480      0.000105
      0.88575      5.51918      6.58981         0.000127     -0.000384     -0.000858
      0.83284      1.14609      2.97516         0.000685      0.000572     -0.002572
      0.89841     -1.86597      9.83771         0.000832     -0.000120     -0.000271
      0.93984      1.47984      6.76503         0.000787      0.000529      0.002189
      1.57454     -4.92443      9.81659         0.000383     -0.000402      0.000207
      1.92239     -1.13110      7.53695        -0.000447     -0.000550     -0.000928
      1.83993     -0.47200      4.84360        -0.001909      0.001562     -0.000069
     -2.11093      1.00804     12.23331        -0.000165     -0.000495      0.000197
     -5.83327     -1.31801      7.22469        -0.000206     -0.000067      0.000035
     -1.66468      5.97235      7.19465         0.000454     -0.000625      0.000884
      3.42677      1.19870      3.54597         0.000107     -0.000287      0.000709
      3.75255      0.87248      6.55865         0.000382     -0.000594      0.000091
      4.57012      3.37902      6.98584        -0.000302     -0.000142     -0.000380
     -4.60310     -1.81995      8.16068        -0.000458      0.000488      0.000406
     -1.84757     -0.26495      8.21201        -0.000121     -0.000037     -0.000082
     -1.84344     -0.32839     11.35185        -0.000141     -0.000073     -0.000727
     -0.64058      5.02220      6.36306        -0.000066     -0.000415     -0.000105
     -0.56296      1.95565      6.48532         0.001644     -0.000515      0.000359
     -0.52018      1.97644      3.32642         0.001531      0.000152     -0.000790
      0.73936     -1.94944      8.23045        -0.000122     -0.000725     -0.000305
      0.77352     -1.94736     11.44202         0.000075     -0.000277     -0.000595
      0.93565     -5.00121      8.32963         0.000194     -0.000656      0.000525
      2.13046      0.28608      3.34437        -0.000175      0.000461     -0.000511
      4.98203      1.87492      6.45711         0.000211     -0.000371      0.000254
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30309837 eV

  ML energy  without entropy=     -320.30309837  ML energy(sigma->0) =     -320.30309837

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.11374719 E(eV): -.32030310E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1827  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60155   -14.33579   -11.86152    -0.28777    -0.29224     0.05083
  in kB     -27.08515   -28.54728   -23.62019    -0.57304    -0.58195     0.10122
  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.   -27.085     -28.547     -23.620      -0.573      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16212      0.27480      6.58719         0.000135      0.000204      0.000381
     -4.35455      2.20428      9.08295        -0.001149      0.000265      0.000696
      0.79107     -1.52745      4.81318        -0.001908      0.001645      0.000002
     -0.16147     -1.06627      5.11665        -0.000387      0.000489      0.000166
      0.73439     -1.95251      3.80144        -0.000639      0.000541     -0.000043
      1.10133     -2.30487      5.52268        -0.000485      0.000279     -0.000133
     -5.06842     -1.74319      9.71572        -0.000685      0.000254      0.000129
     -4.19912     -3.35896      7.80875         0.000084      0.000363      0.000259
     -3.33403     -0.84607      7.91362        -0.000348      0.000452      0.000384
     -1.68215      0.11735      9.79212        -0.000128      0.000761     -0.000220
     -1.72089      1.33764      2.45720        -0.000018      0.000312      0.000635
     -1.66174      1.07281      7.31365         0.000381     -0.000682     -0.000954
     -0.91172      1.81913      4.89072         0.002874     -0.001048     -0.000118
     -0.79299      3.51427      6.92823        -0.000190     -0.000331     -0.000445
     -0.74145     -1.38500      7.79519        -0.000409     -0.000672      0.000631
     -0.51095     -1.06606     11.91822        -0.000026     -0.000110     -0.000710
     -4.57235      1.42394      9.89530        -0.000289      0.000698      0.001551
      0.76843     -3.50707      7.72508        -0.000043     -0.000474      0.000101
      0.88577      5.51914      6.58972         0.000125     -0.000380     -0.000853
      0.83294      1.14618      2.97477         0.000672      0.000563     -0.002523
      0.89853     -1.86597      9.83768         0.000815     -0.000124     -0.000266
      0.93994      1.47989      6.76537         0.000779      0.000529      0.002141
      1.57460     -4.92448      9.81661         0.000376     -0.000396      0.000204
      1.92236     -1.13120      7.53681        -0.000450     -0.000533     -0.000912
      1.83964     -0.47178      4.84359        -0.001868      0.001536     -0.000077
     -2.11094      1.00799     12.23334        -0.000164     -0.000494      0.000194
     -5.83329     -1.31801      7.22470        -0.000203     -0.000069      0.000032
     -1.66462      5.97225      7.19477         0.000449     -0.000613      0.000872
      3.42679      1.19865      3.54607         0.000104     -0.000278      0.000700
      3.75259      0.87241      6.55866         0.000379     -0.000590      0.000092
      4.57008      3.37901      6.98579        -0.000298     -0.000143     -0.000374
     -4.60313     -1.81991      8.16071        -0.000451      0.000484      0.000400
     -1.84758     -0.26495      8.21201        -0.000128     -0.000042     -0.000072
     -1.84344     -0.32839     11.35180        -0.000139     -0.000075     -0.000723
     -0.64058      5.02217      6.36305        -0.000071     -0.000408     -0.000105
     -0.56283      1.95561      6.48536         0.001621     -0.000501      0.000346
     -0.52007      1.97645      3.32635         0.001509      0.000153     -0.000775
      0.73937     -1.94949      8.23042        -0.000125     -0.000720     -0.000301
      0.77353     -1.94737     11.44198         0.000071     -0.000279     -0.000588
      0.93566     -5.00126      8.32967         0.000190     -0.000648      0.000516
      2.13045      0.28611      3.34432        -0.000171      0.000452     -0.000494
      4.98204      1.87489      6.45713         0.000210     -0.000368      0.000250
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30310815 eV

  ML energy  without entropy=     -320.30310815  ML energy(sigma->0) =     -320.30310815

      MLFF:  cpu time      0.0102: real time      0.0153
     LOOP+:  cpu time      0.0102: real time      0.0153

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.11526104 E(eV): -.32030311E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1828  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60162   -14.33546   -11.86216    -0.28887    -0.29226     0.05089
  in kB     -27.08530   -28.54662   -23.62146    -0.57523    -0.58198     0.10134
  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.   -27.085     -28.546     -23.621      -0.575      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16213      0.27481      6.58723         0.000132      0.000207      0.000375
     -4.35478      2.20430      9.08306        -0.001128      0.000266      0.000689
      0.79067     -1.52711      4.81317        -0.001870      0.001615      0.000002
     -0.16179     -1.06584      5.11676        -0.000380      0.000478      0.000164
      0.73386     -1.95208      3.80140        -0.000627      0.000530     -0.000042
      1.10090     -2.30463      5.52258        -0.000475      0.000274     -0.000130
     -5.06849     -1.74315      9.71574        -0.000681      0.000248      0.000124
     -4.19913     -3.35892      7.80878         0.000088      0.000362      0.000256
     -3.33406     -0.84603      7.91366        -0.000348      0.000450      0.000382
     -1.68218      0.11745      9.79210        -0.000122      0.000748     -0.000216
     -1.72090      1.33768      2.45730        -0.000014      0.000309      0.000623
     -1.66172      1.07273      7.31353         0.000384     -0.000677     -0.000941
     -0.91129      1.81896      4.89071         0.002821     -0.001023     -0.000118
     -0.79300      3.51422      6.92816        -0.000190     -0.000324     -0.000436
     -0.74148     -1.38505      7.79528        -0.000413     -0.000672      0.000620
     -0.51095     -1.06607     11.91812        -0.000028     -0.000111     -0.000700
     -4.57240      1.42396      9.89546        -0.000280      0.000704      0.001544
      0.76840     -3.50714      7.72510        -0.000035     -0.000469      0.000095
      0.88579      5.51910      6.58963         0.000124     -0.000376     -0.000848
      0.83304      1.14626      2.97439         0.000659      0.000553     -0.002474
      0.89866     -1.86597      9.83764         0.000799     -0.000127     -0.000262
      0.94004      1.47994      6.76572         0.000771      0.000528      0.002094
      1.57465     -4.92453      9.81664         0.000370     -0.000390      0.000201
      1.92233     -1.13130      7.53668        -0.000452     -0.000515     -0.000895
      1.83935     -0.47156      4.84358        -0.001830      0.001507     -0.000082
     -2.11096      1.00794     12.23336        -0.000164     -0.000492      0.000190
     -5.83332     -1.31801      7.22471        -0.000199     -0.000071      0.000029
     -1.66456      5.97216      7.19489         0.000443     -0.000600      0.000860
      3.42682      1.19859      3.54617         0.000102     -0.000270      0.000691
      3.75264      0.87234      6.55866         0.000376     -0.000586      0.000093
      4.57005      3.37899      6.98573        -0.000295     -0.000143     -0.000367
     -4.60316     -1.81988      8.16074        -0.000444      0.000479      0.000393
     -1.84758     -0.26495      8.21200        -0.000132     -0.000047     -0.000065
     -1.84345     -0.32839     11.35175        -0.000137     -0.000077     -0.000718
     -0.64058      5.02214      6.36305        -0.000075     -0.000401     -0.000104
     -0.56271      1.95556      6.48540         0.001597     -0.000487      0.000333
     -0.51995      1.97645      3.32628         0.001487      0.000155     -0.000760
      0.73937     -1.94954      8.23040        -0.000127     -0.000715     -0.000296
      0.77354     -1.94738     11.44194         0.000067     -0.000280     -0.000580
      0.93568     -5.00131      8.32972         0.000186     -0.000640      0.000508
      2.13043      0.28615      3.34427        -0.000168      0.000446     -0.000479
      4.98206      1.87487      6.45715         0.000209     -0.000365      0.000246
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30311776 eV

  ML energy  without entropy=     -320.30311776  ML energy(sigma->0) =     -320.30311776

      MLFF:  cpu time      0.0105: real time      0.0147
     LOOP+:  cpu time      0.0105: real time      0.0147

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.11677465 E(eV): -.32030312E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1829  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60171   -14.33514   -11.86279    -0.28996    -0.29227     0.05096
  in kB     -27.08547   -28.54598   -23.62271    -0.57741    -0.58201     0.10148
  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.   -27.085     -28.546     -23.623      -0.578      -0.582       0.101
  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)
 -----------------------------------------------------------------------------------
      2.16214      0.27482      6.58727         0.000130      0.000210      0.000368
     -4.35500      2.20432      9.08317        -0.001108      0.000267      0.000682
      0.79027     -1.52677      4.81317        -0.001832      0.001586      0.000004
     -0.16212     -1.06542      5.11688        -0.000372      0.000468      0.000162
      0.73333     -1.95165      3.80136        -0.000615      0.000520     -0.000042
      1.10047     -2.30440      5.52247        -0.000464      0.000270     -0.000128
     -5.06857     -1.74311      9.71576        -0.000676      0.000243      0.000119
     -4.19913     -3.35887      7.80881         0.000091      0.000361      0.000253
     -3.33410     -0.84599      7.91371        -0.000349      0.000447      0.000379
     -1.68221      0.11755      9.79207        -0.000115      0.000736     -0.000210
     -1.72092      1.33772      2.45739        -0.000010      0.000306      0.000610
     -1.66169      1.07265      7.31341         0.000386     -0.000673     -0.000925
     -0.91087      1.81879      4.89070         0.002768     -0.000999     -0.000118
     -0.79302      3.51418      6.92810        -0.000190     -0.000317     -0.000427
     -0.74151     -1.38511      7.79536        -0.000419     -0.000670      0.000610
     -0.51095     -1.06608     11.91803        -0.000030     -0.000112     -0.000691
     -4.57245      1.42399      9.89562        -0.000271      0.000711      0.001536
      0.76838     -3.50720      7.72512        -0.000027     -0.000464      0.000090
      0.88581      5.51905      6.58953         0.000123     -0.000371     -0.000842
      0.83314      1.14635      2.97400         0.000648      0.000543     -0.002425
      0.89878     -1.86598      9.83761         0.000782     -0.000130     -0.000258
      0.94014      1.47999      6.76606         0.000765      0.000528      0.002047
      1.57471     -4.92459      9.81667         0.000364     -0.000385      0.000197
      1.92230     -1.13140      7.53655        -0.000453     -0.000498     -0.000879
      1.83907     -0.47134      4.84357        -0.001794      0.001476     -0.000083
     -2.11097      1.00788     12.23339        -0.000163     -0.000490      0.000186
     -5.83335     -1.31801      7.22473        -0.000196     -0.000073      0.000026
     -1.66451      5.97206      7.19501         0.000437     -0.000588      0.000848
      3.42684      1.19854      3.54626         0.000100     -0.000262      0.000682
      3.75268      0.87227      6.55866         0.000373     -0.000581      0.000095
      4.57001      3.37898      6.98568        -0.000292     -0.000143     -0.000361
     -4.60319     -1.81984      8.16077        -0.000438      0.000474      0.000387
     -1.84759     -0.26494      8.21200        -0.000132     -0.000051     -0.000061
     -1.84346     -0.32839     11.35170        -0.000136     -0.000080     -0.000713
     -0.64058      5.02211      6.36305        -0.000081     -0.000394     -0.000103
     -0.56258      1.95552      6.48544         0.001573     -0.000473      0.000320
     -0.51983      1.97646      3.32622         0.001464      0.000157     -0.000746
      0.73937     -1.94959      8.23038        -0.000130     -0.000710     -0.000291
      0.77355     -1.94739     11.44189         0.000063     -0.000282     -0.000572
      0.93569     -5.00136      8.32976         0.000181     -0.000633      0.000499
      2.13042      0.28619      3.34422        -0.000165      0.000441     -0.000467
      4.98207      1.87484      6.45717         0.000208     -0.000363      0.000242
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30312721 eV

  ML energy  without entropy=     -320.30312721  ML energy(sigma->0) =     -320.30312721

      MLFF:  cpu time      0.0157: real time      0.0171
     LOOP+:  cpu time      0.0157: real time      0.0171

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.11828801 E(eV): -.32030313E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1830  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60172   -14.33468   -11.86337    -0.29095    -0.29237     0.05098
  in kB     -27.08549   -28.54505   -23.62388    -0.57938    -0.58220     0.10152
  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.   -27.085     -28.545     -23.624      -0.580      -0.582       0.102
  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)
 -----------------------------------------------------------------------------------
      2.16215      0.27483      6.58730         0.000127      0.000213      0.000361
     -4.35523      2.20434      9.08329        -0.001117      0.000226      0.000696
      0.78987     -1.52643      4.81316        -0.001793      0.001559      0.000005
     -0.16244     -1.06500      5.11699        -0.000361      0.000457      0.000160
      0.73280     -1.95121      3.80131        -0.000603      0.000508     -0.000042
      1.10005     -2.30417      5.52237        -0.000453      0.000267     -0.000126
     -5.06864     -1.74307      9.71578        -0.000670      0.000238      0.000115
     -4.19914     -3.35883      7.80884         0.000094      0.000360      0.000250
     -3.33413     -0.84595      7.91375        -0.000352      0.000444      0.000376
     -1.68223      0.11765      9.79205        -0.000108      0.000724     -0.000204
     -1.72093      1.33775      2.45749        -0.000006      0.000303      0.000597
     -1.66166      1.07257      7.31329         0.000388     -0.000672     -0.000908
     -0.91045      1.81862      4.89069         0.002715     -0.000975     -0.000119
     -0.79304      3.51413      6.92803        -0.000190     -0.000309     -0.000419
     -0.74155     -1.38517      7.79544        -0.000426     -0.000666      0.000601
     -0.51095     -1.06609     11.91793        -0.000032     -0.000112     -0.000681
     -4.57250      1.42402      9.89579        -0.000261      0.000717      0.001527
      0.76835     -3.50726      7.72515        -0.000018     -0.000458      0.000085
      0.88583      5.51901      6.58944         0.000121     -0.000367     -0.000837
      0.83324      1.14643      2.97362         0.000638      0.000533     -0.002376
      0.89890     -1.86598      9.83757         0.000766     -0.000133     -0.000254
      0.94023      1.48004      6.76640         0.000758      0.000527      0.002000
      1.57477     -4.92464      9.81670         0.000358     -0.000379      0.000194
      1.92227     -1.13149      7.53642        -0.000455     -0.000481     -0.000862
      1.83878     -0.47112      4.84356        -0.001761      0.001441     -0.000079
     -2.11098      1.00783     12.23341        -0.000162     -0.000488      0.000182
     -5.83337     -1.31801      7.22474        -0.000192     -0.000075      0.000023
     -1.66445      5.97197      7.19514         0.000461     -0.000535      0.000815
      3.42686      1.19848      3.54636         0.000097     -0.000254      0.000672
      3.75272      0.87220      6.55866         0.000370     -0.000576      0.000096
      4.56997      3.37897      6.98562        -0.000289     -0.000144     -0.000354
     -4.60323     -1.81980      8.16080        -0.000432      0.000468      0.000381
     -1.84760     -0.26494      8.21199        -0.000130     -0.000055     -0.000061
     -1.84347     -0.32839     11.35165        -0.000134     -0.000083     -0.000707
     -0.64057      5.02208      6.36304        -0.000086     -0.000386     -0.000102
     -0.56245      1.95547      6.48548         0.001548     -0.000459      0.000308
     -0.51971      1.97646      3.32615         0.001442      0.000159     -0.000731
      0.73937     -1.94964      8.23036        -0.000133     -0.000705     -0.000287
      0.77356     -1.94741     11.44185         0.000058     -0.000283     -0.000563
      0.93571     -5.00141      8.32980         0.000178     -0.000626      0.000490
      2.13040      0.28622      3.34417        -0.000162      0.000437     -0.000458
      4.98208      1.87482      6.45719         0.000207     -0.000360      0.000238
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30313649 eV

  ML energy  without entropy=     -320.30313649  ML energy(sigma->0) =     -320.30313649

      MLFF:  cpu time      0.0157: real time      0.0211
     LOOP+:  cpu time      0.0157: real time      0.0211

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.11980112 E(eV): -.32030314E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1831  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60182   -14.33436   -11.86398    -0.29205    -0.29240     0.05106
  in kB     -27.08569   -28.54442   -23.62509    -0.58156    -0.58226     0.10167
  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.   -27.085     -28.544     -23.625      -0.582      -0.582       0.102
  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)
 -----------------------------------------------------------------------------------
      2.16216      0.27484      6.58734         0.000125      0.000216      0.000354
     -4.35545      2.20436      9.08340        -0.001093      0.000240      0.000674
      0.78947     -1.52609      4.81315        -0.001753      0.001532      0.000005
     -0.16276     -1.06458      5.11711        -0.000351      0.000448      0.000158
      0.73227     -1.95078      3.80127        -0.000591      0.000497     -0.000042
      1.09962     -2.30393      5.52226        -0.000442      0.000263     -0.000124
     -5.06872     -1.74302      9.71580        -0.000665      0.000233      0.000112
     -4.19914     -3.35878      7.80887         0.000098      0.000358      0.000247
     -3.33417     -0.84591      7.91379        -0.000354      0.000441      0.000372
     -1.68226      0.11776      9.79202        -0.000102      0.000712     -0.000198
     -1.72095      1.33779      2.45759        -0.000002      0.000300      0.000584
     -1.66164      1.07249      7.31317         0.000389     -0.000671     -0.000891
     -0.91002      1.81845      4.89067         0.002662     -0.000951     -0.000119
     -0.79306      3.51408      6.92797        -0.000190     -0.000302     -0.000410
     -0.74158     -1.38523      7.79552        -0.000433     -0.000662      0.000593
     -0.51095     -1.06609     11.91784        -0.000033     -0.000113     -0.000671
     -4.57255      1.42405      9.89595        -0.000255      0.000709      0.001532
      0.76832     -3.50733      7.72517        -0.000009     -0.000453      0.000080
      0.88585      5.51897      6.58934         0.000120     -0.000363     -0.000833
      0.83334      1.14652      2.97323         0.000629      0.000522     -0.002328
      0.89903     -1.86598      9.83754         0.000750     -0.000136     -0.000251
      0.94033      1.48010      6.76674         0.000752      0.000527      0.001953
      1.57482     -4.92469      9.81673         0.000351     -0.000373      0.000189
      1.92224     -1.13159      7.53629        -0.000456     -0.000464     -0.000846
      1.83850     -0.47090      4.84355        -0.001729      0.001405     -0.000073
     -2.11100      1.00778     12.23344        -0.000162     -0.000485      0.000179
     -5.83340     -1.31801      7.22475        -0.000189     -0.000077      0.000020
     -1.66439      5.97187      7.19526         0.000455     -0.000524      0.000802
      3.42688      1.19843      3.54645         0.000094     -0.000247      0.000663
      3.75277      0.87213      6.55866         0.000367     -0.000571      0.000097
      4.56994      3.37896      6.98557        -0.000286     -0.000144     -0.000347
     -4.60326     -1.81977      8.16084        -0.000428      0.000461      0.000374
     -1.84761     -0.26493      8.21198        -0.000124     -0.000058     -0.000063
     -1.84348     -0.32839     11.35160        -0.000132     -0.000086     -0.000699
     -0.64057      5.02205      6.36304        -0.000091     -0.000378     -0.000101
     -0.56233      1.95542      6.48552         0.001523     -0.000445      0.000297
     -0.51959      1.97647      3.32609         0.001419      0.000162     -0.000718
      0.73938     -1.94969      8.23033        -0.000138     -0.000699     -0.000283
      0.77358     -1.94742     11.44180         0.000054     -0.000284     -0.000554
      0.93572     -5.00146      8.32984         0.000175     -0.000619      0.000481
      2.13038      0.28626      3.34412        -0.000158      0.000436     -0.000451
      4.98210      1.87479      6.45721         0.000205     -0.000358      0.000234
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30314561 eV

  ML energy  without entropy=     -320.30314561  ML energy(sigma->0) =     -320.30314561

      MLFF:  cpu time      0.0161: real time      0.0193
     LOOP+:  cpu time      0.0161: real time      0.0193

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.12131399 E(eV): -.32030315E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1832  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60192   -14.33404   -11.86459    -0.29314    -0.29243     0.05114
  in kB     -27.08590   -28.54379   -23.62629    -0.58374    -0.58232     0.10183
  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.   -27.086     -28.544     -23.626      -0.584      -0.582       0.102
  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)
 -----------------------------------------------------------------------------------
      2.16217      0.27485      6.58738         0.000123      0.000219      0.000346
     -4.35567      2.20439      9.08352        -0.001068      0.000258      0.000650
      0.78907     -1.52575      4.81315        -0.001712      0.001503      0.000002
     -0.16308     -1.06416      5.11722        -0.000341      0.000439      0.000156
      0.73174     -1.95035      3.80123        -0.000580      0.000486     -0.000041
      1.09919     -2.30370      5.52215        -0.000431      0.000260     -0.000122
     -5.06879     -1.74298      9.71582        -0.000659      0.000228      0.000109
     -4.19915     -3.35874      7.80891         0.000101      0.000354      0.000244
     -3.33420     -0.84586      7.91383        -0.000355      0.000439      0.000369
     -1.68229      0.11786      9.79199        -0.000095      0.000701     -0.000192
     -1.72096      1.33782      2.45768         0.000002      0.000297      0.000572
     -1.66161      1.07241      7.31304         0.000390     -0.000671     -0.000872
     -0.90960      1.81829      4.89066         0.002609     -0.000927     -0.000119
     -0.79307      3.51404      6.92790        -0.000189     -0.000294     -0.000401
     -0.74161     -1.38529      7.79561        -0.000438     -0.000659      0.000585
     -0.51095     -1.06610     11.91774        -0.000034     -0.000115     -0.000662
     -4.57260      1.42408      9.89612        -0.000251      0.000698      0.001541
      0.76830     -3.50739      7.72519        -0.000001     -0.000446      0.000074
      0.88587      5.51892      6.58925         0.000117     -0.000359     -0.000828
      0.83344      1.14661      2.97285         0.000619      0.000512     -0.002279
      0.89915     -1.86599      9.83750         0.000734     -0.000139     -0.000247
      0.94043      1.48015      6.76708         0.000745      0.000527      0.001906
      1.57488     -4.92475      9.81676         0.000345     -0.000367      0.000185
      1.92221     -1.13169      7.53615        -0.000457     -0.000448     -0.000829
      1.83821     -0.47068      4.84354        -0.001699      0.001368     -0.000063
     -2.11101      1.00772     12.23346        -0.000162     -0.000482      0.000176
     -5.83342     -1.31801      7.22476        -0.000186     -0.000078      0.000016
     -1.66433      5.97178      7.19538         0.000449     -0.000514      0.000789
      3.42690      1.19838      3.54655         0.000091     -0.000239      0.000654
      3.75281      0.87206      6.55866         0.000364     -0.000566      0.000098
      4.56990      3.37894      6.98552        -0.000282     -0.000144     -0.000340
     -4.60329     -1.81973      8.16087        -0.000425      0.000454      0.000368
     -1.84762     -0.26493      8.21198        -0.000118     -0.000060     -0.000067
     -1.84349     -0.32839     11.35155        -0.000131     -0.000089     -0.000690
     -0.64057      5.02202      6.36304        -0.000095     -0.000369     -0.000101
     -0.56220      1.95538      6.48556         0.001497     -0.000432      0.000286
     -0.51947      1.97647      3.32602         0.001397      0.000166     -0.000704
      0.73938     -1.94974      8.23031        -0.000143     -0.000692     -0.000279
      0.77359     -1.94744     11.44176         0.000050     -0.000285     -0.000545
      0.93574     -5.00151      8.32989         0.000172     -0.000614      0.000472
      2.13037      0.28630      3.34407        -0.000154      0.000436     -0.000444
      4.98211      1.87477      6.45723         0.000203     -0.000356      0.000230
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30315457 eV

  ML energy  without entropy=     -320.30315457  ML energy(sigma->0) =     -320.30315457

      MLFF:  cpu time      0.0155: real time      0.0156
     LOOP+:  cpu time      0.0155: real time      0.0156

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.12282660 E(eV): -.32030315E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1833  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60204   -14.33373   -11.86520    -0.29424    -0.29246     0.05123
  in kB     -27.08613   -28.54317   -23.62751    -0.58593    -0.58238     0.10201
  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.   -27.086     -28.543     -23.627      -0.586      -0.582       0.102
  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)
 -----------------------------------------------------------------------------------
      2.16218      0.27486      6.58741         0.000122      0.000222      0.000338
     -4.35590      2.20441      9.08363        -0.001045      0.000265      0.000636
      0.78867     -1.52541      4.81314        -0.001670      0.001474     -0.000002
     -0.16341     -1.06374      5.11734        -0.000333      0.000431      0.000155
      0.73121     -1.94992      3.80119        -0.000568      0.000476     -0.000039
      1.09877     -2.30347      5.52205        -0.000420      0.000256     -0.000120
     -5.06887     -1.74294      9.71584        -0.000653      0.000222      0.000108
     -4.19915     -3.35869      7.80894         0.000104      0.000350      0.000241
     -3.33424     -0.84582      7.91387        -0.000356      0.000438      0.000365
     -1.68231      0.11796      9.79197        -0.000088      0.000690     -0.000187
     -1.72098      1.33786      2.45778         0.000006      0.000293      0.000559
     -1.66158      1.07233      7.31292         0.000391     -0.000669     -0.000855
     -0.90917      1.81812      4.89065         0.002556     -0.000902     -0.000119
     -0.79309      3.51399      6.92783        -0.000190     -0.000287     -0.000393
     -0.74165     -1.38535      7.79569        -0.000442     -0.000656      0.000577
     -0.51095     -1.06611     11.91764        -0.000034     -0.000117     -0.000652
     -4.57265      1.42411      9.89629        -0.000243      0.000696      0.001539
      0.76827     -3.50745      7.72522         0.000008     -0.000440      0.000069
      0.88589      5.51888      6.58915         0.000114     -0.000356     -0.000823
      0.83354      1.14669      2.97246         0.000610      0.000501     -0.002231
      0.89927     -1.86599      9.83747         0.000718     -0.000142     -0.000244
      0.94053      1.48020      6.76742         0.000737      0.000527      0.001858
      1.57493     -4.92480      9.81679         0.000339     -0.000362      0.000181
      1.92218     -1.13178      7.53602        -0.000459     -0.000432     -0.000812
      1.83793     -0.47046      4.84352        -0.001670      0.001332     -0.000053
     -2.11103      1.00767     12.23348        -0.000163     -0.000477      0.000173
     -5.83345     -1.31801      7.22477        -0.000184     -0.000080      0.000012
     -1.66427      5.97168      7.19550         0.000441     -0.000504      0.000775
      3.42693      1.19832      3.54665         0.000087     -0.000231      0.000645
      3.75286      0.87198      6.55866         0.000361     -0.000561      0.000099
      4.56987      3.37893      6.98546        -0.000279     -0.000144     -0.000333
     -4.60332     -1.81970      8.16090        -0.000422      0.000446      0.000363
     -1.84763     -0.26493      8.21197        -0.000110     -0.000063     -0.000071
     -1.84350     -0.32839     11.35150        -0.000129     -0.000092     -0.000680
     -0.64057      5.02198      6.36303        -0.000098     -0.000359     -0.000103
     -0.56208      1.95533      6.48560         0.001471     -0.000419      0.000277
     -0.51935      1.97647      3.32596         0.001374      0.000170     -0.000692
      0.73938     -1.94979      8.23029        -0.000150     -0.000684     -0.000276
      0.77360     -1.94745     11.44172         0.000046     -0.000285     -0.000535
      0.93575     -5.00156      8.32993         0.000170     -0.000608      0.000463
      2.13035      0.28633      3.34402        -0.000150      0.000436     -0.000438
      4.98213      1.87474      6.45725         0.000201     -0.000354      0.000226
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30316337 eV

  ML energy  without entropy=     -320.30316337  ML energy(sigma->0) =     -320.30316337

      MLFF:  cpu time      0.0174: real time      0.0206
     LOOP+:  cpu time      0.0174: real time      0.0206

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.12433897 E(eV): -.32030316E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1834  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60216   -14.33344   -11.86582    -0.29534    -0.29247     0.05132
  in kB     -27.08636   -28.54259   -23.62875    -0.58813    -0.58241     0.10220
  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.   -27.086     -28.542     -23.629      -0.588      -0.582       0.102
  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)
 -----------------------------------------------------------------------------------
      2.16220      0.27487      6.58745         0.000121      0.000225      0.000330
     -4.35612      2.20443      9.08375        -0.001027      0.000257      0.000637
      0.78827     -1.52507      4.81313        -0.001628      0.001442     -0.000006
     -0.16373     -1.06332      5.11746        -0.000325      0.000424      0.000153
      0.73068     -1.94949      3.80115        -0.000557      0.000466     -0.000036
      1.09834     -2.30323      5.52194        -0.000409      0.000251     -0.000117
     -5.06895     -1.74290      9.71586        -0.000647      0.000217      0.000107
     -4.19916     -3.35865      7.80897         0.000108      0.000344      0.000238
     -3.33427     -0.84578      7.91391        -0.000355      0.000437      0.000362
     -1.68234      0.11806      9.79194        -0.000081      0.000679     -0.000183
     -1.72099      1.33790      2.45788         0.000011      0.000290      0.000547
     -1.66155      1.07225      7.31280         0.000393     -0.000665     -0.000838
     -0.90875      1.81795      4.89063         0.002503     -0.000878     -0.000118
     -0.79311      3.51394      6.92777        -0.000190     -0.000281     -0.000384
     -0.74168     -1.38541      7.79577        -0.000444     -0.000653      0.000570
     -0.51095     -1.06612     11.91755        -0.000033     -0.000119     -0.000642
     -4.57271      1.42414      9.89646        -0.000231      0.000710      0.001521
      0.76825     -3.50752      7.72524         0.000016     -0.000433      0.000063
      0.88591      5.51883      6.58905         0.000110     -0.000353     -0.000818
      0.83364      1.14678      2.97208         0.000599      0.000492     -0.002183
      0.89939     -1.86599      9.83743         0.000701     -0.000145     -0.000242
      0.94063      1.48026      6.76776         0.000728      0.000527      0.001811
      1.57499     -4.92485      9.81682         0.000333     -0.000356      0.000176
      1.92214     -1.13188      7.53589        -0.000461     -0.000417     -0.000795
      1.83764     -0.47024      4.84351        -0.001639      0.001298     -0.000042
     -2.11104      1.00761     12.23351        -0.000163     -0.000473      0.000171
     -5.83348     -1.31801      7.22479        -0.000183     -0.000082      0.000008
     -1.66421      5.97159      7.19563         0.000434     -0.000495      0.000762
      3.42695      1.19827      3.54674         0.000083     -0.000224      0.000636
      3.75290      0.87191      6.55867         0.000358     -0.000555      0.000100
      4.56983      3.37892      6.98541        -0.000276     -0.000145     -0.000326
     -4.60335     -1.81966      8.16093        -0.000421      0.000439      0.000357
     -1.84764     -0.26493      8.21197        -0.000103     -0.000066     -0.000076
     -1.84351     -0.32839     11.35145        -0.000128     -0.000096     -0.000669
     -0.64057      5.02195      6.36303        -0.000100     -0.000349     -0.000105
     -0.56195      1.95529      6.48564         0.001444     -0.000407      0.000268
     -0.51923      1.97648      3.32589         0.001351      0.000174     -0.000680
      0.73938     -1.94985      8.23026        -0.000158     -0.000675     -0.000274
      0.77361     -1.94746     11.44167         0.000042     -0.000285     -0.000525
      0.93577     -5.00161      8.32997         0.000169     -0.000602      0.000453
      2.13034      0.28637      3.34398        -0.000145      0.000437     -0.000432
      4.98214      1.87471      6.45727         0.000199     -0.000352      0.000222
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30317200 eV

  ML energy  without entropy=     -320.30317200  ML energy(sigma->0) =     -320.30317200

      MLFF:  cpu time      0.0165: real time      0.0167
     LOOP+:  cpu time      0.0165: real time      0.0167

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.12585110 E(eV): -.32030317E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1835  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60226   -14.33313   -11.86645    -0.29647    -0.29247     0.05142
  in kB     -27.08658   -28.54197   -23.63000    -0.59037    -0.58241     0.10238
  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.   -27.086     -28.542     -23.630      -0.590      -0.582       0.102
  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)
 -----------------------------------------------------------------------------------
      2.16221      0.27488      6.58748         0.000119      0.000227      0.000321
     -4.35635      2.20446      9.08387        -0.001011      0.000240      0.000647
      0.78787     -1.52473      4.81313        -0.001588      0.001410     -0.000008
     -0.16405     -1.06290      5.11757        -0.000317      0.000416      0.000151
      0.73015     -1.94905      3.80111        -0.000545      0.000456     -0.000035
      1.09792     -2.30300      5.52184        -0.000402      0.000249     -0.000113
     -5.06902     -1.74286      9.71588        -0.000641      0.000212      0.000106
     -4.19916     -3.35860      7.80900         0.000111      0.000337      0.000235
     -3.33431     -0.84573      7.91396        -0.000353      0.000438      0.000358
     -1.68236      0.11817      9.79192        -0.000075      0.000668     -0.000181
     -1.72101      1.33794      2.45797         0.000016      0.000287      0.000535
     -1.66152      1.07217      7.31267         0.000396     -0.000660     -0.000822
     -0.90833      1.81778      4.89062         0.002450     -0.000854     -0.000117
     -0.79313      3.51390      6.92770        -0.000190     -0.000275     -0.000376
     -0.74172     -1.38547      7.79586        -0.000443     -0.000653      0.000563
     -0.51095     -1.06613     11.91745        -0.000032     -0.000121     -0.000632
     -4.57276      1.42418      9.89663        -0.000217      0.000731      0.001493
      0.76822     -3.50758      7.72526         0.000024     -0.000427      0.000058
      0.88593      5.51879      6.58895         0.000106     -0.000351     -0.000813
      0.83374      1.14686      2.97169         0.000589      0.000482     -0.002135
      0.89952     -1.86600      9.83740         0.000685     -0.000148     -0.000239
      0.94073      1.48031      6.76810         0.000718      0.000529      0.001763
      1.57505     -4.92491      9.81685         0.000327     -0.000350      0.000172
      1.92211     -1.13198      7.53576        -0.000460     -0.000406     -0.000779
      1.83736     -0.47002      4.84350        -0.001607      0.001266     -0.000033
     -2.11106      1.00756     12.23353        -0.000164     -0.000468      0.000169
     -5.83350     -1.31801      7.22480        -0.000182     -0.000084      0.000004
     -1.66416      5.97150      7.19575         0.000425     -0.000486      0.000749
      3.42697      1.19822      3.54684         0.000080     -0.000216      0.000628
      3.75295      0.87184      6.55867         0.000356     -0.000549      0.000101
      4.56979      3.37890      6.98535        -0.000272     -0.000146     -0.000319
     -4.60339     -1.81963      8.16096        -0.000420      0.000431      0.000352
     -1.84764     -0.26492      8.21196        -0.000097     -0.000069     -0.000079
     -1.84351     -0.32839     11.35140        -0.000127     -0.000100     -0.000657
     -0.64056      5.02192      6.36302        -0.000101     -0.000339     -0.000108
     -0.56182      1.95524      6.48568         0.001417     -0.000396      0.000260
     -0.51911      1.97648      3.32582         0.001328      0.000179     -0.000669
      0.73938     -1.94990      8.23024        -0.000167     -0.000666     -0.000272
      0.77362     -1.94748     11.44163         0.000039     -0.000285     -0.000515
      0.93578     -5.00166      8.33002         0.000169     -0.000596      0.000444
      2.13032      0.28640      3.34393        -0.000139      0.000436     -0.000425
      4.98216      1.87469      6.45729         0.000197     -0.000349      0.000218
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30318046 eV

  ML energy  without entropy=     -320.30318046  ML energy(sigma->0) =     -320.30318046

      MLFF:  cpu time      0.0110: real time      0.0124
     LOOP+:  cpu time      0.0110: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.12736298 E(eV): -.32030318E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1836  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60234   -14.33282   -11.86708    -0.29754    -0.29250     0.05151
  in kB     -27.08672   -28.54136   -23.63125    -0.59251    -0.58246     0.10257
  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.   -27.086     -28.541     -23.631      -0.593      -0.582       0.103
  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)
 -----------------------------------------------------------------------------------
      2.16222      0.27489      6.58752         0.000118      0.000228      0.000313
     -4.35657      2.20448      9.08398        -0.000994      0.000228      0.000653
      0.78747     -1.52439      4.81312        -0.001550      0.001379     -0.000008
     -0.16437     -1.06248      5.11769        -0.000308      0.000408      0.000149
      0.72963     -1.94862      3.80106        -0.000534      0.000445     -0.000034
      1.09749     -2.30277      5.52173        -0.000392      0.000242     -0.000110
     -5.06910     -1.74282      9.71590        -0.000635      0.000206      0.000106
     -4.19916     -3.35855      7.80904         0.000114      0.000330      0.000232
     -3.33435     -0.84569      7.91400        -0.000364      0.000431      0.000358
     -1.68239      0.11827      9.79189        -0.000069      0.000657     -0.000180
     -1.72102      1.33797      2.45807         0.000021      0.000284      0.000523
     -1.66149      1.07209      7.31255         0.000400     -0.000651     -0.000808
     -0.90790      1.81761      4.89061         0.002397     -0.000830     -0.000115
     -0.79315      3.51385      6.92764        -0.000190     -0.000269     -0.000367
     -0.74176     -1.38553      7.79594        -0.000440     -0.000653      0.000556
     -0.51095     -1.06614     11.91735        -0.000032     -0.000123     -0.000621
     -4.57281      1.42422      9.89680        -0.000204      0.000748      0.001470
      0.76820     -3.50765      7.72529         0.000032     -0.000420      0.000053
      0.88595      5.51874      6.58886         0.000101     -0.000349     -0.000808
      0.83384      1.14695      2.97131         0.000577      0.000474     -0.002087
      0.89964     -1.86600      9.83736         0.000669     -0.000152     -0.000236
      0.94083      1.48037      6.76844         0.000721      0.000537      0.001712
      1.57510     -4.92496      9.81688         0.000321     -0.000345      0.000168
      1.92207     -1.13207      7.53563        -0.000463     -0.000391     -0.000761
      1.83708     -0.46980      4.84349        -0.001574      0.001238     -0.000026
     -2.11107      1.00750     12.23356        -0.000165     -0.000463      0.000167
     -5.83353     -1.31801      7.22481        -0.000180     -0.000085     -0.000001
     -1.66410      5.97140      7.19587         0.000416     -0.000477      0.000736
      3.42699      1.19817      3.54694         0.000076     -0.000208      0.000619
      3.75299      0.87177      6.55867         0.000353     -0.000544      0.000102
      4.56976      3.37889      6.98530        -0.000269     -0.000147     -0.000312
     -4.60342     -1.81959      8.16099        -0.000419      0.000423      0.000346
     -1.84765     -0.26492      8.21195        -0.000091     -0.000073     -0.000082
     -1.84352     -0.32839     11.35135        -0.000125     -0.000104     -0.000645
     -0.64056      5.02189      6.36302        -0.000101     -0.000330     -0.000111
     -0.56169      1.95520      6.48571         0.001389     -0.000385      0.000253
     -0.51899      1.97649      3.32576         0.001304      0.000184     -0.000658
      0.73938     -1.94995      8.23022        -0.000176     -0.000656     -0.000270
      0.77363     -1.94749     11.44158         0.000035     -0.000285     -0.000506
      0.93580     -5.00171      8.33006         0.000169     -0.000589      0.000434
      2.13031      0.28644      3.34388        -0.000134      0.000433     -0.000417
      4.98217      1.87466      6.45731         0.000195     -0.000346      0.000213
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30318877 eV

  ML energy  without entropy=     -320.30318877  ML energy(sigma->0) =     -320.30318877

      MLFF:  cpu time      0.0108: real time      0.0122
     LOOP+:  cpu time      0.0108: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.12887464 E(eV): -.32030319E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1837  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60247   -14.33252   -11.86770    -0.29865    -0.29253     0.05162
  in kB     -27.08698   -28.54077   -23.63250    -0.59470    -0.58252     0.10279
  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.   -27.087     -28.541     -23.632      -0.595      -0.583       0.103
  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)
 -----------------------------------------------------------------------------------
      2.16223      0.27490      6.58755         0.000117      0.000229      0.000304
     -4.35680      2.20451      9.08410        -0.000973      0.000230      0.000644
      0.78707     -1.52405      4.81311        -0.001514      0.001347     -0.000005
     -0.16469     -1.06207      5.11781        -0.000299      0.000399      0.000145
      0.72910     -1.94819      3.80102        -0.000522      0.000435     -0.000035
      1.09707     -2.30253      5.52162        -0.000382      0.000234     -0.000107
     -5.06918     -1.74277      9.71592        -0.000629      0.000201      0.000105
     -4.19916     -3.35851      7.80907         0.000118      0.000324      0.000228
     -3.33438     -0.84564      7.91404        -0.000358      0.000434      0.000355
     -1.68241      0.11837      9.79187        -0.000063      0.000646     -0.000181
     -1.72103      1.33801      2.45816         0.000026      0.000280      0.000511
     -1.66146      1.07200      7.31242         0.000405     -0.000642     -0.000796
     -0.90748      1.81745      4.89059         0.002344     -0.000806     -0.000113
     -0.79317      3.51380      6.92757        -0.000191     -0.000264     -0.000359
     -0.74179     -1.38560      7.79602        -0.000436     -0.000655      0.000549
     -0.51095     -1.06615     11.91725        -0.000031     -0.000125     -0.000610
     -4.57286      1.42425      9.89697        -0.000195      0.000750      0.001462
      0.76817     -3.50771      7.72531         0.000040     -0.000414      0.000048
      0.88597      5.51870      6.58876         0.000097     -0.000346     -0.000803
      0.83394      1.14704      2.97093         0.000564      0.000466     -0.002039
      0.89976     -1.86601      9.83733         0.000652     -0.000155     -0.000233
      0.94093      1.48043      6.76878         0.000709      0.000539      0.001665
      1.57516     -4.92502      9.81691         0.000315     -0.000340      0.000164
      1.92204     -1.13217      7.53549        -0.000467     -0.000376     -0.000743
      1.83679     -0.46957      4.84348        -0.001538      0.001212     -0.000021
     -2.11109      1.00744     12.23358        -0.000166     -0.000458      0.000164
     -5.83355     -1.31801      7.22482        -0.000179     -0.000087     -0.000005
     -1.66404      5.97131      7.19599         0.000406     -0.000467      0.000724
      3.42701      1.19812      3.54704         0.000073     -0.000200      0.000611
      3.75304      0.87169      6.55867         0.000350     -0.000538      0.000103
      4.56972      3.37888      6.98525        -0.000265     -0.000148     -0.000305
     -4.60345     -1.81955      8.16102        -0.000419      0.000415      0.000341
     -1.84766     -0.26492      8.21195        -0.000087     -0.000077     -0.000083
     -1.84353     -0.32839     11.35130        -0.000124     -0.000108     -0.000632
     -0.64056      5.02186      6.36301        -0.000102     -0.000321     -0.000115
     -0.56157      1.95515      6.48575         0.001362     -0.000375      0.000247
     -0.51887      1.97650      3.32569         0.001280      0.000188     -0.000646
      0.73938     -1.95000      8.23020        -0.000185     -0.000645     -0.000269
      0.77364     -1.94751     11.44154         0.000031     -0.000285     -0.000497
      0.93581     -5.00176      8.33010         0.000170     -0.000581      0.000425
      2.13029      0.28648      3.34383        -0.000128      0.000429     -0.000408
      4.98219      1.87464      6.45732         0.000193     -0.000343      0.000209
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30319691 eV

  ML energy  without entropy=     -320.30319691  ML energy(sigma->0) =     -320.30319691

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.13038605 E(eV): -.32030320E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1838  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60260   -14.33222   -11.86832    -0.29975    -0.29257     0.05173
  in kB     -27.08724   -28.54016   -23.63373    -0.59689    -0.58260     0.10302
  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.   -27.087     -28.540     -23.634      -0.597      -0.583       0.103
  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)
 -----------------------------------------------------------------------------------
      2.16224      0.27491      6.58759         0.000116      0.000229      0.000296
     -4.35702      2.20453      9.08422        -0.000948      0.000244      0.000623
      0.78667     -1.52372      4.81311        -0.001480      0.001314      0.000000
     -0.16501     -1.06165      5.11793        -0.000290      0.000390      0.000141
      0.72857     -1.94776      3.80098        -0.000510      0.000424     -0.000035
      1.09665     -2.30230      5.52152        -0.000372      0.000226     -0.000105
     -5.06926     -1.74273      9.71594        -0.000624      0.000195      0.000103
     -4.19917     -3.35846      7.80910         0.000121      0.000318      0.000224
     -3.33442     -0.84560      7.91409        -0.000350      0.000437      0.000351
     -1.68244      0.11848      9.79184        -0.000057      0.000635     -0.000181
     -1.72105      1.33805      2.45826         0.000030      0.000277      0.000498
     -1.66143      1.07192      7.31230         0.000410     -0.000630     -0.000784
     -0.90705      1.81728      4.89058         0.002292     -0.000783     -0.000110
     -0.79319      3.51376      6.92750        -0.000191     -0.000258     -0.000350
     -0.74183     -1.38566      7.79611        -0.000431     -0.000657      0.000541
     -0.51095     -1.06616     11.91716        -0.000032     -0.000126     -0.000599
     -4.57291      1.42429      9.89715        -0.000190      0.000740      0.001466
      0.76815     -3.50777      7.72533         0.000047     -0.000408      0.000043
      0.88599      5.51865      6.58866         0.000094     -0.000343     -0.000797
      0.83404      1.14712      2.97054         0.000552      0.000458     -0.001992
      0.89989     -1.86601      9.83729         0.000636     -0.000158     -0.000230
      0.94103      1.48048      6.76912         0.000695      0.000541      0.001617
      1.57522     -4.92507      9.81694         0.000308     -0.000335      0.000161
      1.92200     -1.13226      7.53536        -0.000471     -0.000361     -0.000726
      1.83651     -0.46935      4.84347        -0.001500      0.001190     -0.000020
     -2.11110      1.00739     12.23361        -0.000166     -0.000454      0.000162
     -5.83358     -1.31802      7.22483        -0.000177     -0.000089     -0.000008
     -1.66398      5.97121      7.19612         0.000396     -0.000457      0.000713
      3.42703      1.19806      3.54713         0.000070     -0.000192      0.000603
      3.75309      0.87162      6.55868         0.000347     -0.000532      0.000103
      4.56968      3.37886      6.98519        -0.000261     -0.000148     -0.000299
     -4.60348     -1.81952      8.16105        -0.000419      0.000406      0.000336
     -1.84767     -0.26492      8.21194        -0.000084     -0.000082     -0.000083
     -1.84354     -0.32839     11.35125        -0.000122     -0.000113     -0.000619
     -0.64056      5.02183      6.36301        -0.000102     -0.000313     -0.000117
     -0.56144      1.95511      6.48579         0.001336     -0.000365      0.000240
     -0.51875      1.97650      3.32563         0.001256      0.000192     -0.000634
      0.73938     -1.95005      8.23017        -0.000194     -0.000635     -0.000267
      0.77365     -1.94752     11.44149         0.000028     -0.000286     -0.000489
      0.93583     -5.00181      8.33014         0.000170     -0.000572      0.000415
      2.13027      0.28652      3.34378        -0.000123      0.000421     -0.000396
      4.98220      1.87461      6.45734         0.000191     -0.000340      0.000204
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30320489 eV

  ML energy  without entropy=     -320.30320489  ML energy(sigma->0) =     -320.30320489

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.13189721 E(eV): -.32030320E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1839  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60272   -14.33192   -11.86895    -0.30085    -0.29261     0.05185
  in kB     -27.08749   -28.53956   -23.63498    -0.59908    -0.58268     0.10326
  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.   -27.087     -28.539     -23.635      -0.599      -0.583       0.103
  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)
 -----------------------------------------------------------------------------------
      2.16225      0.27492      6.58763         0.000114      0.000229      0.000288
     -4.35725      2.20456      9.08434        -0.000924      0.000260      0.000599
      0.78628     -1.52338      4.81310        -0.001446      0.001279      0.000006
     -0.16533     -1.06123      5.11804        -0.000282      0.000380      0.000137
      0.72805     -1.94733      3.80094        -0.000498      0.000415     -0.000035
      1.09623     -2.30207      5.52141        -0.000364      0.000218     -0.000103
     -5.06934     -1.74269      9.71596        -0.000618      0.000190      0.000101
     -4.19917     -3.35841      7.80913         0.000124      0.000313      0.000220
     -3.33446     -0.84555      7.91413        -0.000341      0.000440      0.000348
     -1.68246      0.11858      9.79181        -0.000051      0.000623     -0.000182
     -1.72106      1.33809      2.45836         0.000035      0.000273      0.000485
     -1.66140      1.07184      7.31217         0.000415     -0.000619     -0.000772
     -0.90663      1.81712      4.89057         0.002239     -0.000759     -0.000108
     -0.79321      3.51371      6.92744        -0.000192     -0.000252     -0.000342
     -0.74187     -1.38572      7.79619        -0.000426     -0.000659      0.000533
     -0.51095     -1.06617     11.91706        -0.000032     -0.000127     -0.000587
     -4.57296      1.42433      9.89732        -0.000185      0.000728      0.001471
      0.76813     -3.50784      7.72535         0.000054     -0.000401      0.000038
      0.88601      5.51861      6.58856         0.000092     -0.000340     -0.000791
      0.83414      1.14721      2.97016         0.000539      0.000451     -0.001945
      0.90001     -1.86602      9.83725         0.000619     -0.000161     -0.000226
      0.94114      1.48054      6.76946         0.000682      0.000543      0.001570
      1.57527     -4.92512      9.81696         0.000302     -0.000330      0.000157
      1.92196     -1.13235      7.53523        -0.000474     -0.000346     -0.000708
      1.83622     -0.46913      4.84346        -0.001460      0.001171     -0.000021
     -2.11112      1.00733     12.23363        -0.000166     -0.000451      0.000159
     -5.83361     -1.31802      7.22484        -0.000176     -0.000090     -0.000012
     -1.66392      5.97112      7.19624         0.000386     -0.000447      0.000701
      3.42705      1.19801      3.54723         0.000068     -0.000183      0.000595
      3.75313      0.87155      6.55868         0.000344     -0.000527      0.000104
      4.56964      3.37885      6.98514        -0.000257     -0.000149     -0.000292
     -4.60352     -1.81948      8.16109        -0.000419      0.000398      0.000331
     -1.84768     -0.26491      8.21194        -0.000083     -0.000087     -0.000082
     -1.84355     -0.32839     11.35120        -0.000120     -0.000116     -0.000608
     -0.64056      5.02180      6.36301        -0.000103     -0.000307     -0.000119
     -0.56131      1.95506      6.48583         0.001310     -0.000354      0.000233
     -0.51863      1.97651      3.32556         0.001231      0.000194     -0.000620
      0.73938     -1.95010      8.23015        -0.000201     -0.000625     -0.000265
      0.77366     -1.94754     11.44145         0.000024     -0.000288     -0.000483
      0.93585     -5.00186      8.33019         0.000171     -0.000561      0.000406
      2.13026      0.28655      3.34374        -0.000119      0.000412     -0.000383
      4.98222      1.87458      6.45736         0.000190     -0.000337      0.000200
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30321270 eV

  ML energy  without entropy=     -320.30321270  ML energy(sigma->0) =     -320.30321270

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.13340813 E(eV): -.32030321E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1840  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60285   -14.33163   -11.86959    -0.30195    -0.29264     0.05198
  in kB     -27.08774   -28.53899   -23.63625    -0.60128    -0.58274     0.10351
  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.   -27.088     -28.539     -23.636      -0.601      -0.583       0.104
  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)
 -----------------------------------------------------------------------------------
      2.16226      0.27493      6.58766         0.000111      0.000228      0.000279
     -4.35747      2.20458      9.08446        -0.000902      0.000264      0.000587
      0.78588     -1.52304      4.81309        -0.001412      0.001243      0.000011
     -0.16565     -1.06081      5.11816        -0.000275      0.000371      0.000134
      0.72752     -1.94690      3.80090        -0.000485      0.000406     -0.000033
      1.09581     -2.30184      5.52131        -0.000355      0.000210     -0.000102
     -5.06942     -1.74265      9.71598        -0.000613      0.000185      0.000097
     -4.19917     -3.35837      7.80917         0.000127      0.000310      0.000216
     -3.33450     -0.84551      7.91417        -0.000333      0.000443      0.000345
     -1.68249      0.11868      9.79179        -0.000046      0.000611     -0.000182
     -1.72107      1.33812      2.45845         0.000039      0.000270      0.000472
     -1.66136      1.07175      7.31205         0.000419     -0.000607     -0.000760
     -0.90621      1.81695      4.89055         0.002187     -0.000735     -0.000107
     -0.79323      3.51366      6.92737        -0.000193     -0.000246     -0.000334
     -0.74191     -1.38579      7.79628        -0.000422     -0.000661      0.000525
     -0.51095     -1.06618     11.91696        -0.000034     -0.000128     -0.000574
     -4.57301      1.42438      9.89750        -0.000177      0.000726      0.001465
      0.76811     -3.50790      7.72537         0.000061     -0.000395      0.000033
      0.88603      5.51856      6.58845         0.000090     -0.000336     -0.000784
      0.83424      1.14729      2.96977         0.000526      0.000443     -0.001897
      0.90013     -1.86603      9.83722         0.000602     -0.000164     -0.000222
      0.94124      1.48060      6.76980         0.000669      0.000544      0.001523
      1.57533     -4.92518      9.81699         0.000296     -0.000325      0.000155
      1.92192     -1.13245      7.53510        -0.000478     -0.000330     -0.000691
      1.83594     -0.46891      4.84345        -0.001419      0.001153     -0.000024
     -2.11113      1.00727     12.23366        -0.000165     -0.000449      0.000155
     -5.83363     -1.31802      7.22486        -0.000173     -0.000091     -0.000014
     -1.66386      5.97103      7.19636         0.000375     -0.000436      0.000689
      3.42708      1.19796      3.54733         0.000066     -0.000174      0.000587
      3.75318      0.87147      6.55868         0.000341     -0.000521      0.000105
      4.56961      3.37883      6.98508        -0.000253     -0.000150     -0.000285
     -4.60355     -1.81944      8.16112        -0.000417      0.000390      0.000326
     -1.84769     -0.26491      8.21193        -0.000081     -0.000092     -0.000081
     -1.84356     -0.32839     11.35114        -0.000118     -0.000120     -0.000597
     -0.64056      5.02176      6.36300        -0.000104     -0.000301     -0.000120
     -0.56118      1.95502      6.48587         0.001284     -0.000343      0.000225
     -0.51851      1.97651      3.32550         0.001206      0.000195     -0.000605
      0.73938     -1.95016      8.23013        -0.000207     -0.000617     -0.000262
      0.77367     -1.94755     11.44140         0.000020     -0.000290     -0.000478
      0.93586     -5.00191      8.33023         0.000171     -0.000549      0.000398
      2.13024      0.28659      3.34369        -0.000115      0.000402     -0.000369
      4.98223      1.87456      6.45738         0.000189     -0.000333      0.000195
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30322035 eV

  ML energy  without entropy=     -320.30322035  ML energy(sigma->0) =     -320.30322035

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.13491879 E(eV): -.32030322E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1841  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60298   -14.33137   -11.87025    -0.30306    -0.29266     0.05212
  in kB     -27.08799   -28.53846   -23.63756    -0.60349    -0.58278     0.10379
  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.   -27.088     -28.538     -23.637      -0.604      -0.583       0.104
  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)
 -----------------------------------------------------------------------------------
      2.16227      0.27494      6.58770         0.000108      0.000228      0.000271
     -4.35770      2.20461      9.08458        -0.000884      0.000254      0.000590
      0.78548     -1.52270      4.81309        -0.001377      0.001206      0.000015
     -0.16597     -1.06040      5.11828        -0.000270      0.000361      0.000131
      0.72699     -1.94646      3.80086        -0.000472      0.000398     -0.000030
      1.09539     -2.30160      5.52120        -0.000347      0.000203     -0.000101
     -5.06950     -1.74261      9.71600        -0.000608      0.000179      0.000092
     -4.19917     -3.35832      7.80920         0.000130      0.000309      0.000212
     -3.33454     -0.84546      7.91422        -0.000327      0.000445      0.000341
     -1.68251      0.11879      9.79176        -0.000041      0.000598     -0.000181
     -1.72108      1.33816      2.45855         0.000042      0.000266      0.000459
     -1.66133      1.07167      7.31192         0.000422     -0.000597     -0.000748
     -0.90578      1.81678      4.89054         0.002135     -0.000712     -0.000106
     -0.79325      3.51361      6.92731        -0.000193     -0.000238     -0.000326
     -0.74195     -1.38586      7.79636        -0.000420     -0.000662      0.000516
     -0.51095     -1.06619     11.91686        -0.000036     -0.000128     -0.000561
     -4.57305      1.42442      9.89768        -0.000165      0.000738      0.001444
      0.76808     -3.50797      7.72539         0.000067     -0.000389      0.000029
      0.88605      5.51852      6.58835         0.000089     -0.000332     -0.000777
      0.83434      1.14738      2.96939         0.000513      0.000436     -0.001850
      0.90025     -1.86603      9.83718         0.000585     -0.000168     -0.000218
      0.94134      1.48066      6.77013         0.000657      0.000544      0.001476
      1.57539     -4.92523      9.81702         0.000290     -0.000321      0.000152
      1.92188     -1.13254      7.53496        -0.000481     -0.000314     -0.000674
      1.83565     -0.46869      4.84344        -0.001379      0.001135     -0.000028
     -2.11115      1.00722     12.23368        -0.000164     -0.000447      0.000151
     -5.83366     -1.31802      7.22487        -0.000170     -0.000092     -0.000017
     -1.66380      5.97093      7.19649         0.000365     -0.000426      0.000677
      3.42710      1.19791      3.54743         0.000064     -0.000165      0.000579
      3.75323      0.87140      6.55869         0.000337     -0.000515      0.000105
      4.56957      3.37882      6.98503        -0.000249     -0.000150     -0.000278
     -4.60358     -1.81941      8.16115        -0.000414      0.000383      0.000320
     -1.84770     -0.26491      8.21192        -0.000079     -0.000096     -0.000079
     -1.84357     -0.32840     11.35109        -0.000116     -0.000123     -0.000588
     -0.64056      5.02173      6.36300        -0.000106     -0.000297     -0.000120
     -0.56106      1.95497      6.48591         0.001259     -0.000330      0.000216
     -0.51839      1.97652      3.32543         0.001181      0.000196     -0.000589
      0.73938     -1.95021      8.23010        -0.000212     -0.000609     -0.000259
      0.77368     -1.94757     11.44135         0.000016     -0.000293     -0.000473
      0.93588     -5.00196      8.33027         0.000170     -0.000536      0.000389
      2.13023      0.28663      3.34364        -0.000112      0.000390     -0.000354
      4.98225      1.87453      6.45740         0.000189     -0.000329      0.000191
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30322784 eV

  ML energy  without entropy=     -320.30322784  ML energy(sigma->0) =     -320.30322784

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.13642922 E(eV): -.32030323E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1842  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60311   -14.33112   -11.87094    -0.30416    -0.29267     0.05226
  in kB     -27.08827   -28.53797   -23.63893    -0.60569    -0.58280     0.10408
  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.   -27.088     -28.538     -23.639      -0.606      -0.583       0.104
  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)
 -----------------------------------------------------------------------------------
      2.16228      0.27495      6.58773         0.000105      0.000228      0.000264
     -4.35793      2.20464      9.08470        -0.000867      0.000238      0.000599
      0.78509     -1.52236      4.81308        -0.001341      0.001170      0.000018
     -0.16629     -1.05998      5.11840        -0.000265      0.000351      0.000128
      0.72647     -1.94603      3.80082        -0.000462      0.000391     -0.000029
      1.09497     -2.30137      5.52109        -0.000339      0.000196     -0.000099
     -5.06958     -1.74257      9.71602        -0.000603      0.000174      0.000087
     -4.19917     -3.35827      7.80923         0.000132      0.000308      0.000207
     -3.33458     -0.84541      7.91426        -0.000323      0.000444      0.000338
     -1.68253      0.11889      9.79173        -0.000036      0.000585     -0.000179
     -1.72109      1.33820      2.45864         0.000045      0.000262      0.000445
     -1.66130      1.07158      7.31180         0.000424     -0.000588     -0.000734
     -0.90536      1.81662      4.89052         0.002083     -0.000689     -0.000105
     -0.79327      3.51357      6.92724        -0.000194     -0.000231     -0.000319
     -0.74199     -1.38593      7.79645        -0.000419     -0.000662      0.000506
     -0.51095     -1.06620     11.91676        -0.000037     -0.000128     -0.000548
     -4.57310      1.42447      9.89786        -0.000151      0.000756      0.001416
      0.76806     -3.50803      7.72542         0.000073     -0.000383      0.000025
      0.88607      5.51847      6.58825         0.000088     -0.000327     -0.000770
      0.83444      1.14746      2.96901         0.000502      0.000428     -0.001803
      0.90037     -1.86604      9.83715         0.000568     -0.000171     -0.000214
      0.94144      1.48072      6.77047         0.000647      0.000543      0.001429
      1.57544     -4.92529      9.81705         0.000284     -0.000316      0.000149
      1.92184     -1.13263      7.53483        -0.000484     -0.000297     -0.000659
      1.83537     -0.46847      4.84343        -0.001339      0.001116     -0.000032
     -2.11117      1.00716     12.23371        -0.000162     -0.000446      0.000147
     -5.83369     -1.31802      7.22488        -0.000167     -0.000093     -0.000019
     -1.66374      5.97084      7.19661         0.000356     -0.000416      0.000664
      3.42712      1.19786      3.54753         0.000065     -0.000158      0.000573
      3.75327      0.87132      6.55869         0.000334     -0.000510      0.000106
      4.56953      3.37880      6.98498        -0.000245     -0.000150     -0.000271
     -4.60362     -1.81937      8.16118        -0.000408      0.000377      0.000314
     -1.84770     -0.26491      8.21192        -0.000076     -0.000099     -0.000078
     -1.84358     -0.32840     11.35104        -0.000113     -0.000126     -0.000580
     -0.64056      5.02170      6.36299        -0.000110     -0.000293     -0.000118
     -0.56093      1.95493      6.48594         0.001234     -0.000316      0.000206
     -0.51827      1.97653      3.32536         0.001155      0.000195     -0.000572
      0.73938     -1.95026      8.23008        -0.000215     -0.000602     -0.000254
      0.77369     -1.94758     11.44131         0.000012     -0.000296     -0.000469
      0.93589     -5.00202      8.33032         0.000169     -0.000522      0.000380
      2.13021      0.28666      3.34359        -0.000109      0.000379     -0.000338
      4.98226      1.87450      6.45742         0.000188     -0.000326      0.000186
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30323516 eV

  ML energy  without entropy=     -320.30323516  ML energy(sigma->0) =     -320.30323516

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.13793941 E(eV): -.32030324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1843  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60324   -14.33087   -11.87160    -0.30527    -0.29269     0.05242
  in kB     -27.08853   -28.53748   -23.64026    -0.60790    -0.58284     0.10439
  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.   -27.088     -28.537     -23.640      -0.608      -0.583       0.104
  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)
 -----------------------------------------------------------------------------------
      2.16229      0.27496      6.58777         0.000100      0.000228      0.000255
     -4.35815      2.20467      9.08482        -0.000849      0.000226      0.000603
      0.78469     -1.52203      4.81308        -0.001305      0.001137      0.000019
     -0.16660     -1.05957      5.11852        -0.000260      0.000340      0.000125
      0.72594     -1.94560      3.80078        -0.000448      0.000383     -0.000027
      1.09455     -2.30114      5.52099        -0.000330      0.000189     -0.000097
     -5.06966     -1.74253      9.71604        -0.000598      0.000169      0.000082
     -4.19917     -3.35822      7.80927         0.000135      0.000308      0.000203
     -3.33462     -0.84536      7.91431        -0.000322      0.000442      0.000335
     -1.68256      0.11900      9.79171        -0.000031      0.000572     -0.000176
     -1.72111      1.33824      2.45874         0.000048      0.000258      0.000431
     -1.66126      1.07150      7.31167         0.000425     -0.000580     -0.000719
     -0.90493      1.81645      4.89051         0.002031     -0.000665     -0.000104
     -0.79329      3.51352      6.92718        -0.000195     -0.000223     -0.000311
     -0.74203     -1.38599      7.79653        -0.000420     -0.000661      0.000496
     -0.51095     -1.06622     11.91667        -0.000039     -0.000129     -0.000534
     -4.57315      1.42451      9.89804        -0.000139      0.000769      0.001394
      0.76804     -3.50810      7.72544         0.000079     -0.000376      0.000021
      0.88609      5.51842      6.58815         0.000087     -0.000323     -0.000762
      0.83454      1.14755      2.96863         0.000491      0.000420     -0.001755
      0.90050     -1.86605      9.83711         0.000551     -0.000174     -0.000210
      0.94155      1.48078      6.77080         0.000638      0.000541      0.001383
      1.57550     -4.92534      9.81708         0.000279     -0.000311      0.000147
      1.92180     -1.13273      7.53470        -0.000486     -0.000279     -0.000643
      1.83509     -0.46825      4.84342        -0.001300      0.001096     -0.000035
     -2.11118      1.00710     12.23373        -0.000161     -0.000444      0.000143
     -5.83371     -1.31803      7.22489        -0.000164     -0.000094     -0.000021
     -1.66367      5.97075      7.19673         0.000347     -0.000406      0.000651
      3.42714      1.19781      3.54763         0.000064     -0.000149      0.000565
      3.75332      0.87125      6.55870         0.000330     -0.000504      0.000107
      4.56949      3.37879      6.98492        -0.000240     -0.000150     -0.000264
     -4.60365     -1.81933      8.16121        -0.000401      0.000373      0.000307
     -1.84771     -0.26491      8.21191        -0.000072     -0.000102     -0.000076
     -1.84359     -0.32840     11.35099        -0.000110     -0.000128     -0.000574
     -0.64056      5.02167      6.36299        -0.000114     -0.000289     -0.000116
     -0.56080      1.95488      6.48598         0.001210     -0.000300      0.000194
     -0.51815      1.97653      3.32530         0.001129      0.000194     -0.000554
      0.73938     -1.95032      8.23006        -0.000216     -0.000596     -0.000249
      0.77370     -1.94760     11.44126         0.000008     -0.000300     -0.000465
      0.93591     -5.00207      8.33036         0.000168     -0.000508      0.000372
      2.13020      0.28670      3.34355        -0.000107      0.000368     -0.000322
      4.98228      1.87448      6.45744         0.000187     -0.000323      0.000182
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30324232 eV

  ML energy  without entropy=     -320.30324232  ML energy(sigma->0) =     -320.30324232

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.13944938 E(eV): -.32030324E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1844  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60338   -14.33063   -11.87225    -0.30639    -0.29273     0.05259
  in kB     -27.08880   -28.53699   -23.64155    -0.61012    -0.58292     0.10472
  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.   -27.089     -28.537     -23.641      -0.610      -0.583       0.105
  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)
 -----------------------------------------------------------------------------------
      2.16230      0.27497      6.58780         0.000096      0.000229      0.000247
     -4.35838      2.20470      9.08494        -0.000828      0.000229      0.000592
      0.78429     -1.52169      4.81307        -0.001269      0.001108      0.000021
     -0.16692     -1.05915      5.11864        -0.000253      0.000329      0.000123
      0.72542     -1.94517      3.80074        -0.000435      0.000374     -0.000025
      1.09414     -2.30091      5.52088        -0.000321      0.000182     -0.000094
     -5.06974     -1.74249      9.71606        -0.000594      0.000165      0.000077
     -4.19917     -3.35818      7.80930         0.000137      0.000308      0.000198
     -3.33466     -0.84531      7.91435        -0.000322      0.000439      0.000332
     -1.68258      0.11910      9.79168        -0.000026      0.000558     -0.000171
     -1.72112      1.33828      2.45884         0.000051      0.000254      0.000417
     -1.66123      1.07141      7.31154         0.000424     -0.000574     -0.000703
     -0.90451      1.81629      4.89050         0.001979     -0.000642     -0.000104
     -0.79331      3.51347      6.92711        -0.000196     -0.000215     -0.000303
     -0.74207     -1.38606      7.79662        -0.000423     -0.000659      0.000485
     -0.51095     -1.06623     11.91657        -0.000040     -0.000130     -0.000521
     -4.57320      1.42456      9.89823        -0.000130      0.000768      0.001385
      0.76802     -3.50817      7.72546         0.000086     -0.000369      0.000016
      0.88611      5.51838      6.58804         0.000086     -0.000318     -0.000755
      0.83464      1.14764      2.96824         0.000480      0.000411     -0.001707
      0.90062     -1.86606      9.83707         0.000533     -0.000178     -0.000207
      0.94165      1.48084      6.77114         0.000630      0.000537      0.001337
      1.57555     -4.92540      9.81711         0.000274     -0.000306      0.000144
      1.92176     -1.13282      7.53457        -0.000488     -0.000262     -0.000627
      1.83480     -0.46803      4.84341        -0.001264      0.001073     -0.000037
     -2.11120      1.00704     12.23376        -0.000159     -0.000441      0.000140
     -5.83374     -1.31803      7.22490        -0.000161     -0.000095     -0.000023
     -1.66361      5.97065      7.19686         0.000339     -0.000397      0.000636
      3.42716      1.19776      3.54773         0.000062     -0.000141      0.000556
      3.75337      0.87117      6.55870         0.000326     -0.000498      0.000108
      4.56946      3.37877      6.98487        -0.000236     -0.000149     -0.000257
     -4.60369     -1.81930      8.16124        -0.000391      0.000370      0.000299
     -1.84772     -0.26491      8.21191        -0.000068     -0.000103     -0.000075
     -1.84360     -0.32840     11.35094        -0.000106     -0.000130     -0.000569
     -0.64056      5.02164      6.36298        -0.000118     -0.000286     -0.000113
     -0.56067      1.95484      6.48602         0.001185     -0.000284      0.000181
     -0.51803      1.97654      3.32523         0.001104      0.000194     -0.000535
      0.73937     -1.95037      8.23003        -0.000216     -0.000591     -0.000243
      0.77371     -1.94762     11.44122         0.000003     -0.000303     -0.000460
      0.93592     -5.00212      8.33040         0.000167     -0.000495      0.000364
      2.13018      0.28674      3.34350        -0.000104      0.000358     -0.000307
      4.98229      1.87445      6.45746         0.000187     -0.000319      0.000178
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30324932 eV

  ML energy  without entropy=     -320.30324932  ML energy(sigma->0) =     -320.30324932

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.14095910 E(eV): -.32030325E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1845  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60352   -14.33038   -11.87289    -0.30750    -0.29277     0.05276
  in kB     -27.08907   -28.53650   -23.64283    -0.61234    -0.58301     0.10506
  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.   -27.089     -28.536     -23.643      -0.612      -0.583       0.105
  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)
 -----------------------------------------------------------------------------------
      2.16231      0.27499      6.58784         0.000091      0.000231      0.000239
     -4.35860      2.20472      9.08506        -0.000804      0.000243      0.000570
      0.78390     -1.52135      4.81306        -0.001234      0.001081      0.000023
     -0.16724     -1.05874      5.11876        -0.000246      0.000317      0.000121
      0.72489     -1.94474      3.80070        -0.000421      0.000364     -0.000025
      1.09372     -2.30068      5.52077        -0.000311      0.000176     -0.000091
     -5.06983     -1.74245      9.71608        -0.000589      0.000160      0.000074
     -4.19917     -3.35813      7.80933         0.000139      0.000307      0.000193
     -3.33470     -0.84526      7.91440        -0.000324      0.000434      0.000328
     -1.68261      0.11921      9.79165        -0.000021      0.000544     -0.000166
     -1.72113      1.33832      2.45893         0.000054      0.000250      0.000404
     -1.66119      1.07133      7.31142         0.000424     -0.000569     -0.000686
     -0.90409      1.81612      4.89048         0.001927     -0.000619     -0.000103
     -0.79333      3.51343      6.92704        -0.000197     -0.000208     -0.000296
     -0.74211     -1.38613      7.79670        -0.000427     -0.000656      0.000474
     -0.51095     -1.06624     11.91647        -0.000041     -0.000131     -0.000507
     -4.57325      1.42461      9.89841        -0.000125      0.000755      0.001387
      0.76800     -3.50823      7.72548         0.000092     -0.000361      0.000012
      0.88613      5.51833      6.58794         0.000084     -0.000315     -0.000746
      0.83474      1.14772      2.96786         0.000471      0.000402     -0.001659
      0.90074     -1.86606      9.83704         0.000516     -0.000181     -0.000205
      0.94175      1.48090      6.77147         0.000624      0.000533      0.001291
      1.57561     -4.92545      9.81714         0.000269     -0.000301      0.000141
      1.92172     -1.13291      7.53443        -0.000490     -0.000244     -0.000612
      1.83452     -0.46781      4.84340        -0.001229      0.001047     -0.000037
     -2.11122      1.00698     12.23378        -0.000158     -0.000438      0.000137
     -5.83377     -1.31803      7.22491        -0.000158     -0.000096     -0.000026
     -1.66355      5.97056      7.19698         0.000331     -0.000388      0.000622
      3.42718      1.19771      3.54782         0.000059     -0.000133      0.000546
      3.75342      0.87110      6.55871         0.000322     -0.000492      0.000109
      4.56942      3.37876      6.98481        -0.000231     -0.000149     -0.000251
     -4.60372     -1.81926      8.16128        -0.000380      0.000369      0.000291
     -1.84773     -0.26490      8.21190        -0.000064     -0.000104     -0.000073
     -1.84361     -0.32840     11.35088        -0.000103     -0.000132     -0.000565
     -0.64056      5.02161      6.36297        -0.000124     -0.000281     -0.000111
     -0.56054      1.95479      6.48606         0.001162     -0.000267      0.000168
     -0.51790      1.97655      3.32517         0.001078      0.000193     -0.000518
      0.73937     -1.95042      8.23001        -0.000214     -0.000586     -0.000236
      0.77372     -1.94763     11.44117        -0.000002     -0.000306     -0.000455
      0.93594     -5.00217      8.33045         0.000165     -0.000482      0.000355
      2.13017      0.28678      3.34345        -0.000101      0.000350     -0.000292
      4.98231      1.87442      6.45748         0.000185     -0.000316      0.000174
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30325616 eV

  ML energy  without entropy=     -320.30325616  ML energy(sigma->0) =     -320.30325616

      MLFF:  cpu time      0.0103: real time      0.0135
     LOOP+:  cpu time      0.0103: real time      0.0135

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.14246858 E(eV): -.32030326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1846  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60367   -14.33014   -11.87353    -0.30862    -0.29282     0.05293
  in kB     -27.08937   -28.53602   -23.64409    -0.61457    -0.58311     0.10540
  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.   -27.089     -28.536     -23.644      -0.615      -0.583       0.105
  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)
 -----------------------------------------------------------------------------------
      2.16233      0.27500      6.58787         0.000086      0.000234      0.000230
     -4.35883      2.20475      9.08519        -0.000779      0.000256      0.000548
      0.78351     -1.52101      4.81306        -0.001197      0.001056      0.000024
     -0.16755     -1.05833      5.11888        -0.000238      0.000305      0.000119
      0.72437     -1.94431      3.80066        -0.000408      0.000354     -0.000026
      1.09330     -2.30045      5.52067        -0.000301      0.000171     -0.000088
     -5.06991     -1.74240      9.71610        -0.000584      0.000155      0.000071
     -4.19917     -3.35808      7.80937         0.000141      0.000304      0.000189
     -3.33474     -0.84521      7.91444        -0.000327      0.000428      0.000325
     -1.68263      0.11931      9.79163        -0.000016      0.000530     -0.000161
     -1.72114      1.33836      2.45903         0.000058      0.000246      0.000391
     -1.66115      1.07124      7.31129         0.000422     -0.000564     -0.000669
     -0.90366      1.81596      4.89047         0.001874     -0.000596     -0.000102
     -0.79335      3.51338      6.92698        -0.000198     -0.000202     -0.000288
     -0.74216     -1.38620      7.79679        -0.000431     -0.000653      0.000463
     -0.51095     -1.06625     11.91637        -0.000041     -0.000132     -0.000494
     -4.57330      1.42466      9.89860        -0.000120      0.000742      0.001389
      0.76798     -3.50830      7.72550         0.000098     -0.000352      0.000008
      0.88615      5.51828      6.58783         0.000081     -0.000311     -0.000738
      0.83484      1.14781      2.96748         0.000462      0.000393     -0.001611
      0.90086     -1.86607      9.83700         0.000499     -0.000184     -0.000202
      0.94186      1.48096      6.77180         0.000617      0.000528      0.001246
      1.57567     -4.92551      9.81717         0.000264     -0.000296      0.000138
      1.92168     -1.13300      7.53430        -0.000492     -0.000227     -0.000596
      1.83424     -0.46759      4.84339        -0.001195      0.001018     -0.000035
     -2.11123      1.00692     12.23381        -0.000157     -0.000434      0.000135
     -5.83380     -1.31804      7.22492        -0.000156     -0.000097     -0.000029
     -1.66349      5.97047      7.19711         0.000324     -0.000378      0.000607
      3.42720      1.19766      3.54792         0.000056     -0.000127      0.000536
      3.75346      0.87102      6.55871         0.000317     -0.000486      0.000110
      4.56938      3.37874      6.98476        -0.000227     -0.000149     -0.000244
     -4.60375     -1.81922      8.16131        -0.000368      0.000368      0.000282
     -1.84774     -0.26490      8.21189        -0.000060     -0.000105     -0.000070
     -1.84361     -0.32841     11.35083        -0.000099     -0.000133     -0.000561
     -0.64056      5.02157      6.36297        -0.000129     -0.000275     -0.000109
     -0.56041      1.95475      6.48609         0.001138     -0.000249      0.000154
     -0.51778      1.97656      3.32510         0.001053      0.000193     -0.000500
      0.73937     -1.95048      8.22999        -0.000213     -0.000582     -0.000230
      0.77373     -1.94765     11.44113        -0.000006     -0.000308     -0.000448
      0.93596     -5.00222      8.33049         0.000164     -0.000471      0.000347
      2.13015      0.28681      3.34341        -0.000098      0.000343     -0.000279
      4.98232      1.87440      6.45750         0.000183     -0.000314      0.000169
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30326283 eV

  ML energy  without entropy=     -320.30326283  ML energy(sigma->0) =     -320.30326283

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.14397780 E(eV): -.32030326E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1847  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60382   -14.32992   -11.87417    -0.30975    -0.29287     0.05311
  in kB     -27.08968   -28.53558   -23.64537    -0.61681    -0.58320     0.10576
  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.   -27.089     -28.535     -23.645      -0.617      -0.583       0.106
  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)
 -----------------------------------------------------------------------------------
      2.16234      0.27501      6.58791         0.000082      0.000237      0.000221
     -4.35906      2.20478      9.08531        -0.000758      0.000259      0.000537
      0.78311     -1.52068      4.81305        -0.001159      0.001031      0.000025
     -0.16787     -1.05791      5.11900        -0.000231      0.000294      0.000117
      0.72384     -1.94388      3.80062        -0.000394      0.000344     -0.000026
      1.09289     -2.30021      5.52056        -0.000291      0.000168     -0.000086
     -5.06999     -1.74236      9.71612        -0.000579      0.000150      0.000070
     -4.19917     -3.35803      7.80940         0.000142      0.000299      0.000185
     -3.33478     -0.84516      7.91449        -0.000328      0.000423      0.000322
     -1.68265      0.11942      9.79160        -0.000011      0.000515     -0.000157
     -1.72115      1.33840      2.45912         0.000062      0.000242      0.000379
     -1.66112      1.07115      7.31116         0.000421     -0.000559     -0.000652
     -0.90324      1.81580      4.89045         0.001822     -0.000573     -0.000101
     -0.79337      3.51333      6.92691        -0.000199     -0.000197     -0.000279
     -0.74220     -1.38628      7.79688        -0.000435     -0.000650      0.000452
     -0.51095     -1.06626     11.91627        -0.000040     -0.000134     -0.000481
     -4.57334      1.42471      9.89878        -0.000111      0.000739      0.001379
      0.76796     -3.50836      7.72552         0.000104     -0.000344      0.000003
      0.88617      5.51823      6.58772         0.000077     -0.000308     -0.000729
      0.83494      1.14789      2.96710         0.000453      0.000383     -0.001562
      0.90098     -1.86608      9.83696         0.000482     -0.000188     -0.000200
      0.94196      1.48103      6.77214         0.000610      0.000523      0.001201
      1.57572     -4.92556      9.81720         0.000260     -0.000290      0.000134
      1.92163     -1.13309      7.53417        -0.000494     -0.000211     -0.000581
      1.83395     -0.46736      4.84338        -0.001164      0.000987     -0.000031
     -2.11125      1.00686     12.23384        -0.000156     -0.000429      0.000134
     -5.83382     -1.31804      7.22493        -0.000154     -0.000098     -0.000032
     -1.66343      5.97038      7.19723         0.000317     -0.000368      0.000592
      3.42722      1.19761      3.54802         0.000052     -0.000120      0.000525
      3.75351      0.87094      6.55872         0.000313     -0.000480      0.000111
      4.56934      3.37873      6.98471        -0.000222     -0.000149     -0.000237
     -4.60379     -1.81919      8.16134        -0.000356      0.000368      0.000273
     -1.84775     -0.26490      8.21189        -0.000058     -0.000105     -0.000067
     -1.84362     -0.32841     11.35078        -0.000094     -0.000135     -0.000558
     -0.64056      5.02154      6.36296        -0.000134     -0.000268     -0.000108
     -0.56028      1.95471      6.48613         0.001115     -0.000233      0.000140
     -0.51766      1.97656      3.32503         0.001029      0.000195     -0.000485
      0.73937     -1.95053      8.22996        -0.000211     -0.000576     -0.000224
      0.77374     -1.94767     11.44108        -0.000011     -0.000309     -0.000439
      0.93597     -5.00227      8.33053         0.000162     -0.000461      0.000338
      2.13014      0.28685      3.34336        -0.000093      0.000337     -0.000266
      4.98234      1.87437      6.45752         0.000181     -0.000311      0.000165
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30326933 eV

  ML energy  without entropy=     -320.30326933  ML energy(sigma->0) =     -320.30326933

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.14548678 E(eV): -.32030327E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1848  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60399   -14.32971   -11.87482    -0.31088    -0.29290     0.05330
  in kB     -27.09002   -28.53517   -23.64667    -0.61907    -0.58327     0.10613
  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.   -27.090     -28.535     -23.647      -0.619      -0.583       0.106
  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)
 -----------------------------------------------------------------------------------
      2.16235      0.27502      6.58795         0.000079      0.000240      0.000211
     -4.35928      2.20481      9.08543        -0.000740      0.000247      0.000540
      0.78272     -1.52034      4.81305        -0.001119      0.001004      0.000024
     -0.16819     -1.05750      5.11912        -0.000224      0.000283      0.000116
      0.72332     -1.94345      3.80058        -0.000381      0.000335     -0.000026
      1.09247     -2.29998      5.52046        -0.000280      0.000166     -0.000084
     -5.07008     -1.74232      9.71614        -0.000573      0.000146      0.000069
     -4.19917     -3.35798      7.80944         0.000143      0.000293      0.000181
     -3.33482     -0.84511      7.91454        -0.000328      0.000419      0.000318
     -1.68267      0.11952      9.79157        -0.000005      0.000501     -0.000153
     -1.72116      1.33844      2.45922         0.000066      0.000238      0.000367
     -1.66108      1.07106      7.31103         0.000420     -0.000553     -0.000635
     -0.90281      1.81563      4.89044         0.001769     -0.000550     -0.000099
     -0.79339      3.51329      6.92685        -0.000200     -0.000193     -0.000271
     -0.74224     -1.38635      7.79696        -0.000438     -0.000647      0.000440
     -0.51095     -1.06627     11.91617        -0.000039     -0.000136     -0.000468
     -4.57339      1.42477      9.89897        -0.000099      0.000750      0.001356
      0.76794     -3.50843      7.72554         0.000110     -0.000335     -0.000001
      0.88619      5.51818      6.58762         0.000073     -0.000305     -0.000720
      0.83504      1.14798      2.96672         0.000443      0.000374     -0.001513
      0.90111     -1.86609      9.83693         0.000465     -0.000191     -0.000198
      0.94207      1.48109      6.77247         0.000603      0.000519      0.001155
      1.57578     -4.92562      9.81723         0.000256     -0.000284      0.000130
      1.92159     -1.13318      7.53404        -0.000495     -0.000194     -0.000565
      1.83367     -0.46714      4.84337        -0.001133      0.000954     -0.000026
     -2.11127      1.00680     12.23386        -0.000156     -0.000423      0.000132
     -5.83385     -1.31804      7.22494        -0.000153     -0.000099     -0.000036
     -1.66337      5.97028      7.19735         0.000310     -0.000357      0.000578
      3.42724      1.19756      3.54812         0.000048     -0.000114      0.000514
      3.75356      0.87086      6.55872         0.000308     -0.000473      0.000112
      4.56930      3.37871      6.98465        -0.000218     -0.000150     -0.000231
     -4.60382     -1.81915      8.16137        -0.000344      0.000368      0.000264
     -1.84776     -0.26490      8.21188        -0.000058     -0.000106     -0.000062
     -1.84363     -0.32841     11.35072        -0.000090     -0.000137     -0.000553
     -0.64056      5.02151      6.36296        -0.000139     -0.000260     -0.000108
     -0.56015      1.95466      6.48617         0.001092     -0.000217      0.000127
     -0.51754      1.97657      3.32497         0.001005      0.000197     -0.000470
      0.73936     -1.95059      8.22994        -0.000210     -0.000570     -0.000219
      0.77375     -1.94769     11.44103        -0.000015     -0.000309     -0.000429
      0.93599     -5.00233      8.33057         0.000160     -0.000452      0.000329
      2.13012      0.28689      3.34331        -0.000088      0.000331     -0.000256
      4.98236      1.87434      6.45754         0.000178     -0.000309      0.000161
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30327567 eV

  ML energy  without entropy=     -320.30327567  ML energy(sigma->0) =     -320.30327567

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.14699551 E(eV): -.32030328E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1849  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60417   -14.32951   -11.87547    -0.31202    -0.29294     0.05349
  in kB     -27.09038   -28.53477   -23.64797    -0.62134    -0.58333     0.10651
  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.   -27.090     -28.535     -23.648      -0.621      -0.583       0.107
  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)
 -----------------------------------------------------------------------------------
      2.16236      0.27504      6.58798         0.000077      0.000243      0.000201
     -4.35951      2.20485      9.08556        -0.000723      0.000231      0.000549
      0.78233     -1.52001      4.81304        -0.001078      0.000976      0.000020
     -0.16850     -1.05709      5.11924        -0.000217      0.000273      0.000115
      0.72280     -1.94302      3.80054        -0.000368      0.000325     -0.000025
      1.09206     -2.29975      5.52035        -0.000269      0.000165     -0.000083
     -5.07016     -1.74228      9.71616        -0.000567      0.000141      0.000068
     -4.19917     -3.35793      7.80947         0.000144      0.000285      0.000177
     -3.33486     -0.84506      7.91458        -0.000326      0.000417      0.000315
     -1.68270      0.11963      9.79154         0.000000      0.000487     -0.000149
     -1.72117      1.33848      2.45931         0.000071      0.000234      0.000356
     -1.66104      1.07098      7.31091         0.000419     -0.000546     -0.000620
     -0.90239      1.81547      4.89042         0.001716     -0.000528     -0.000096
     -0.79342      3.51324      6.92678        -0.000201     -0.000189     -0.000262
     -0.74229     -1.38642      7.79705        -0.000440     -0.000645      0.000429
     -0.51095     -1.06629     11.91607        -0.000039     -0.000138     -0.000456
     -4.57344      1.42482      9.89916        -0.000086      0.000766      0.001326
      0.76793     -3.50850      7.72556         0.000116     -0.000328     -0.000006
      0.88621      5.51814      6.58751         0.000068     -0.000302     -0.000711
      0.83514      1.14807      2.96633         0.000433      0.000364     -0.001464
      0.90123     -1.86610      9.83689         0.000448     -0.000194     -0.000195
      0.94218      1.48115      6.77280         0.000593      0.000515      0.001110
      1.57584     -4.92567      9.81726         0.000252     -0.000278      0.000125
      1.92154     -1.13327      7.53390        -0.000496     -0.000178     -0.000549
      1.83339     -0.46692      4.84336        -0.001103      0.000920     -0.000020
     -2.11129      1.00674     12.23389        -0.000155     -0.000417      0.000131
     -5.83388     -1.31805      7.22494        -0.000152     -0.000100     -0.000040
     -1.66331      5.97019      7.19748         0.000304     -0.000345      0.000564
      3.42726      1.19751      3.54822         0.000044     -0.000108      0.000503
      3.75361      0.87079      6.55873         0.000304     -0.000466      0.000113
      4.56926      3.37869      6.98460        -0.000214     -0.000151     -0.000224
     -4.60386     -1.81911      8.16141        -0.000335      0.000367      0.000255
     -1.84776     -0.26490      8.21187        -0.000060     -0.000107     -0.000058
     -1.84364     -0.32841     11.35067        -0.000087     -0.000139     -0.000547
     -0.64056      5.02148      6.36295        -0.000144     -0.000251     -0.000109
     -0.56002      1.95462      6.48620         0.001069     -0.000202      0.000114
     -0.51742      1.97658      3.32490         0.000982      0.000200     -0.000457
      0.73936     -1.95064      8.22991        -0.000210     -0.000562     -0.000215
      0.77376     -1.94770     11.44099        -0.000019     -0.000308     -0.000419
      0.93600     -5.00238      8.33062         0.000158     -0.000445      0.000320
      2.13011      0.28693      3.34327        -0.000083      0.000326     -0.000246
      4.98237      1.87431      6.45756         0.000175     -0.000307      0.000157
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30328185 eV

  ML energy  without entropy=     -320.30328185  ML energy(sigma->0) =     -320.30328185

      MLFF:  cpu time      0.0100: real time      0.0224
     LOOP+:  cpu time      0.0100: real time      0.0224

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.14850400 E(eV): -.32030328E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1850  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60436   -14.32931   -11.87612    -0.31316    -0.29298     0.05368
  in kB     -27.09075   -28.53437   -23.64925    -0.62361    -0.58342     0.10690
  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.   -27.091     -28.534     -23.649      -0.624      -0.583       0.107
  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)
 -----------------------------------------------------------------------------------
      2.16237      0.27505      6.58802         0.000075      0.000246      0.000191
     -4.35974      2.20488      9.08568        -0.000705      0.000221      0.000550
      0.78193     -1.51967      4.81304        -0.001038      0.000947      0.000015
     -0.16882     -1.05668      5.11936        -0.000210      0.000264      0.000113
      0.72227     -1.94259      3.80050        -0.000356      0.000316     -0.000022
      1.09164     -2.29952      5.52024        -0.000258      0.000163     -0.000080
     -5.07025     -1.74224      9.71618        -0.000561      0.000136      0.000068
     -4.19917     -3.35789      7.80950         0.000145      0.000277      0.000174
     -3.33491     -0.84501      7.91463        -0.000322      0.000415      0.000312
     -1.68272      0.11973      9.79152         0.000005      0.000473     -0.000147
     -1.72118      1.33852      2.45941         0.000076      0.000229      0.000346
     -1.66100      1.07089      7.31078         0.000419     -0.000537     -0.000605
     -0.90197      1.81531      4.89041         0.001663     -0.000505     -0.000094
     -0.79344      3.51319      6.92672        -0.000202     -0.000186     -0.000253
     -0.74233     -1.38650      7.79714        -0.000440     -0.000643      0.000418
     -0.51095     -1.06630     11.91597        -0.000039     -0.000140     -0.000444
     -4.57349      1.42488      9.89936        -0.000074      0.000775      0.001303
      0.76791     -3.50856      7.72558         0.000122     -0.000320     -0.000011
      0.88623      5.51809      6.58740         0.000063     -0.000299     -0.000702
      0.83524      1.14815      2.96595         0.000423      0.000355     -0.001414
      0.90135     -1.86611      9.83685         0.000431     -0.000197     -0.000191
      0.94228      1.48122      6.77313         0.000583      0.000512      0.001065
      1.57589     -4.92573      9.81729         0.000247     -0.000272      0.000121
      1.92150     -1.13336      7.53377        -0.000497     -0.000163     -0.000533
      1.83310     -0.46670      4.84335        -0.001073      0.000887     -0.000014
     -2.11131      1.00668     12.23391        -0.000154     -0.000411      0.000130
     -5.83391     -1.31805      7.22495        -0.000151     -0.000101     -0.000044
     -1.66325      5.97010      7.19760         0.000297     -0.000332      0.000551
      3.42728      1.19746      3.54832         0.000041     -0.000103      0.000491
      3.75366      0.87071      6.55873         0.000300     -0.000459      0.000114
      4.56922      3.37868      6.98454        -0.000209     -0.000152     -0.000218
     -4.60389     -1.81907      8.16144        -0.000327      0.000364      0.000247
     -1.84777     -0.26490      8.21187        -0.000062     -0.000109     -0.000053
     -1.84365     -0.32842     11.35062        -0.000083     -0.000142     -0.000540
     -0.64057      5.02145      6.36295        -0.000148     -0.000241     -0.000111
     -0.55989      1.95457      6.48624         0.001046     -0.000189      0.000103
     -0.51729      1.97659      3.32484         0.000959      0.000204     -0.000445
      0.73935     -1.95070      8.22989        -0.000212     -0.000553     -0.000211
      0.77377     -1.94772     11.44094        -0.000022     -0.000307     -0.000407
      0.93602     -5.00243      8.33066         0.000156     -0.000438      0.000311
      2.13009      0.28697      3.34322        -0.000077      0.000320     -0.000237
      4.98239      1.87429      6.45758         0.000171     -0.000305      0.000153
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30328786 eV

  ML energy  without entropy=     -320.30328786  ML energy(sigma->0) =     -320.30328786

      MLFF:  cpu time      0.0102: real time      0.0190
     LOOP+:  cpu time      0.0102: real time      0.0190

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.15001225 E(eV): -.32030329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1851  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60455   -14.32910   -11.87674    -0.31431    -0.29302     0.05387
  in kB     -27.09113   -28.53395   -23.65048    -0.62589    -0.58351     0.10727
  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.   -27.091     -28.534     -23.650      -0.626      -0.584       0.107
  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)
 -----------------------------------------------------------------------------------
      2.16238      0.27506      6.58805         0.000073      0.000249      0.000181
     -4.35996      2.20491      9.08581        -0.000683      0.000225      0.000538
      0.78154     -1.51934      4.81303        -0.000999      0.000919      0.000010
     -0.16913     -1.05627      5.11949        -0.000202      0.000255      0.000111
      0.72175     -1.94216      3.80046        -0.000346      0.000308     -0.000018
      1.09123     -2.29929      5.52014        -0.000246      0.000160     -0.000078
     -5.07033     -1.74220      9.71619        -0.000555      0.000131      0.000066
     -4.19917     -3.35784      7.80954         0.000145      0.000269      0.000170
     -3.33495     -0.84496      7.91468        -0.000316      0.000415      0.000308
     -1.68274      0.11984      9.79149         0.000011      0.000459     -0.000145
     -1.72119      1.33856      2.45950         0.000080      0.000225      0.000335
     -1.66096      1.07080      7.31065         0.000420     -0.000527     -0.000591
     -0.90154      1.81515      4.89039         0.001610     -0.000483     -0.000092
     -0.79346      3.51315      6.92665        -0.000203     -0.000182     -0.000243
     -0.74238     -1.38657      7.79722        -0.000439     -0.000642      0.000408
     -0.51095     -1.06631     11.91587        -0.000039     -0.000141     -0.000432
     -4.57353      1.42494      9.89955        -0.000066      0.000770      0.001294
      0.76789     -3.50863      7.72560         0.000128     -0.000314     -0.000015
      0.88625      5.51804      6.58729         0.000058     -0.000295     -0.000692
      0.83534      1.14824      2.96557         0.000415      0.000344     -0.001367
      0.90147     -1.86612      9.83682         0.000414     -0.000200     -0.000187
      0.94239      1.48129      6.77346         0.000571      0.000510      0.001020
      1.57595     -4.92578      9.81732         0.000243     -0.000265      0.000116
      1.92145     -1.13345      7.53364        -0.000498     -0.000148     -0.000517
      1.83282     -0.46648      4.84334        -0.001042      0.000854     -0.000008
     -2.11132      1.00661     12.23394        -0.000154     -0.000405      0.000128
     -5.83393     -1.31806      7.22496        -0.000150     -0.000103     -0.000048
     -1.66318      5.97001      7.19773         0.000290     -0.000318      0.000538
      3.42730      1.19741      3.54843         0.000038     -0.000097      0.000479
      3.75371      0.87063      6.55874         0.000295     -0.000452      0.000115
      4.56918      3.37866      6.98449        -0.000205     -0.000153     -0.000212
     -4.60393     -1.81904      8.16147        -0.000321      0.000361      0.000239
     -1.84778     -0.26490      8.21186        -0.000065     -0.000111     -0.000048
     -1.84366     -0.32842     11.35056        -0.000080     -0.000145     -0.000530
     -0.64057      5.02141      6.36294        -0.000153     -0.000231     -0.000113
     -0.55976      1.95453      6.48627         0.001023     -0.000178      0.000093
     -0.51717      1.97660      3.32477         0.000937      0.000207     -0.000434
      0.73935     -1.95075      8.22987        -0.000215     -0.000542     -0.000209
      0.77378     -1.94774     11.44089        -0.000025     -0.000306     -0.000395
      0.93604     -5.00248      8.33070         0.000153     -0.000431      0.000302
      2.13008      0.28700      3.34317        -0.000071      0.000314     -0.000228
      4.98240      1.87426      6.45760         0.000168     -0.000304      0.000149
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30329371 eV

  ML energy  without entropy=     -320.30329371  ML energy(sigma->0) =     -320.30329371

      MLFF:  cpu time      0.0112: real time      0.0122
     LOOP+:  cpu time      0.0112: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.15152026 E(eV): -.32030329E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1852  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60475   -14.32889   -11.87736    -0.31544    -0.29309     0.05407
  in kB     -27.09153   -28.53352   -23.65172    -0.62815    -0.58363     0.10767
  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.   -27.091     -28.533     -23.652      -0.628      -0.584       0.108
  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)
 -----------------------------------------------------------------------------------
      2.16239      0.27508      6.58809         0.000073      0.000251      0.000171
     -4.36019      2.20494      9.08593        -0.000659      0.000238      0.000515
      0.78115     -1.51900      4.81303        -0.000963      0.000891      0.000008
     -0.16944     -1.05586      5.11961        -0.000193      0.000246      0.000109
      0.72123     -1.94173      3.80042        -0.000334      0.000297     -0.000018
      1.09082     -2.29906      5.52003        -0.000233      0.000156     -0.000074
     -5.07042     -1.74216      9.71621        -0.000548      0.000126      0.000064
     -4.19916     -3.35779      7.80957         0.000145      0.000263      0.000167
     -3.33499     -0.84490      7.91473        -0.000309      0.000416      0.000305
     -1.68276      0.11994      9.79146         0.000016      0.000446     -0.000143
     -1.72120      1.33860      2.45960         0.000085      0.000220      0.000324
     -1.66092      1.07071      7.31052         0.000422     -0.000517     -0.000578
     -0.90112      1.81498      4.89038         0.001557     -0.000461     -0.000090
     -0.79348      3.51310      6.92658        -0.000204     -0.000177     -0.000234
     -0.74243     -1.38665      7.79731        -0.000437     -0.000641      0.000398
     -0.51095     -1.06633     11.91577        -0.000040     -0.000142     -0.000421
     -4.57358      1.42500      9.89975        -0.000061      0.000755      0.001295
      0.76788     -3.50870      7.72562         0.000134     -0.000309     -0.000020
      0.88627      5.51799      6.58718         0.000054     -0.000291     -0.000683
      0.83544      1.14832      2.96519         0.000403      0.000336     -0.001317
      0.90159     -1.86613      9.83678         0.000397     -0.000203     -0.000182
      0.94250      1.48135      6.77379         0.000558      0.000508      0.000975
      1.57601     -4.92584      9.81735         0.000238     -0.000259      0.000112
      1.92140     -1.13353      7.53351        -0.000499     -0.000133     -0.000501
      1.83254     -0.46626      4.84333        -0.001009      0.000824     -0.000003
     -2.11134      1.00655     12.23396        -0.000152     -0.000401      0.000126
     -5.83396     -1.31806      7.22497        -0.000147     -0.000104     -0.000052
     -1.66312      5.96991      7.19785         0.000284     -0.000304      0.000526
      3.42732      1.19737      3.54853         0.000036     -0.000091      0.000468
      3.75376      0.87055      6.55875         0.000290     -0.000445      0.000116
      4.56915      3.37864      6.98443        -0.000200     -0.000154     -0.000206
     -4.60396     -1.81900      8.16150        -0.000317      0.000355      0.000232
     -1.84779     -0.26490      8.21185        -0.000069     -0.000114     -0.000044
     -1.84367     -0.32842     11.35051        -0.000078     -0.000148     -0.000518
     -0.64057      5.02138      6.36293        -0.000156     -0.000222     -0.000115
     -0.55963      1.95449      6.48631         0.000999     -0.000169      0.000083
     -0.51705      1.97661      3.32471         0.000916      0.000211     -0.000423
      0.73935     -1.95081      8.22984        -0.000220     -0.000531     -0.000208
      0.77379     -1.94776     11.44085        -0.000028     -0.000304     -0.000382
      0.93605     -5.00253      8.33075         0.000150     -0.000425      0.000292
      2.13006      0.28704      3.34313        -0.000066      0.000308     -0.000219
      4.98242      1.87423      6.45762         0.000166     -0.000302      0.000145
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30329940 eV

  ML energy  without entropy=     -320.30329940  ML energy(sigma->0) =     -320.30329940

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.15302804 E(eV): -.32030330E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1853  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60496   -14.32868   -11.87798    -0.31658    -0.29315     0.05427
  in kB     -27.09194   -28.53311   -23.65296    -0.63042    -0.58375     0.10808
  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.   -27.092     -28.533     -23.653      -0.631      -0.584       0.108
  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)
 -----------------------------------------------------------------------------------
      2.16240      0.27509      6.58812         0.000072      0.000253      0.000161
     -4.36042      2.20498      9.08606        -0.000635      0.000250      0.000494
      0.78076     -1.51866      4.81303        -0.000927      0.000863      0.000009
     -0.16976     -1.05545      5.11973        -0.000184      0.000238      0.000106
      0.72071     -1.94130      3.80038        -0.000323      0.000286     -0.000021
      1.09041     -2.29883      5.51993        -0.000222      0.000151     -0.000071
     -5.07051     -1.74212      9.71623        -0.000541      0.000121      0.000060
     -4.19916     -3.35774      7.80961         0.000145      0.000258      0.000165
     -3.33504     -0.84485      7.91478        -0.000302      0.000416      0.000301
     -1.68278      0.12005      9.79143         0.000022      0.000433     -0.000141
     -1.72121      1.33864      2.45969         0.000089      0.000215      0.000313
     -1.66087      1.07062      7.31039         0.000424     -0.000506     -0.000565
     -0.90069      1.81482      4.89036         0.001503     -0.000439     -0.000089
     -0.79351      3.51305      6.92652        -0.000205     -0.000171     -0.000224
     -0.74247     -1.38673      7.79740        -0.000435     -0.000640      0.000388
     -0.51095     -1.06634     11.91567        -0.000042     -0.000143     -0.000410
     -4.57363      1.42506      9.89994        -0.000056      0.000741      0.001293
      0.76786     -3.50876      7.72563         0.000140     -0.000305     -0.000025
      0.88628      5.51794      6.58707         0.000051     -0.000286     -0.000673
      0.83554      1.14841      2.96481         0.000391      0.000327     -0.001267
      0.90171     -1.86614      9.83674         0.000381     -0.000206     -0.000176
      0.94260      1.48142      6.77412         0.000546      0.000507      0.000931
      1.57607     -4.92589      9.81738         0.000233     -0.000252      0.000108
      1.92135     -1.13362      7.53337        -0.000498     -0.000119     -0.000485
      1.83226     -0.46603      4.84332        -0.000975      0.000797     -0.000001
     -2.11136      1.00649     12.23399        -0.000150     -0.000397      0.000122
     -5.83399     -1.31807      7.22498        -0.000143     -0.000105     -0.000055
     -1.66306      5.96982      7.19798         0.000277     -0.000289      0.000514
      3.42734      1.19732      3.54863         0.000034     -0.000085      0.000456
      3.75381      0.87047      6.55875         0.000286     -0.000438      0.000117
      4.56911      3.37863      6.98438        -0.000196     -0.000155     -0.000200
     -4.60400     -1.81896      8.16153        -0.000314      0.000348      0.000225
     -1.84780     -0.26490      8.21185        -0.000071     -0.000116     -0.000040
     -1.84368     -0.32843     11.35045        -0.000077     -0.000152     -0.000504
     -0.64057      5.02135      6.36293        -0.000160     -0.000213     -0.000117
     -0.55950      1.95444      6.48635         0.000975     -0.000162      0.000075
     -0.51693      1.97662      3.32464         0.000894      0.000213     -0.000411
      0.73934     -1.95086      8.22982        -0.000226     -0.000518     -0.000207
      0.77380     -1.94778     11.44080        -0.000031     -0.000303     -0.000370
      0.93607     -5.00259      8.33079         0.000147     -0.000418      0.000284
      2.13005      0.28708      3.34308        -0.000060      0.000301     -0.000209
      4.98244      1.87420      6.45764         0.000164     -0.000300      0.000141
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30330492 eV

  ML energy  without entropy=     -320.30330492  ML energy(sigma->0) =     -320.30330492

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.15453557 E(eV): -.32030330E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1854  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60517   -14.32849   -11.87861    -0.31772    -0.29320     0.05449
  in kB     -27.09236   -28.53273   -23.65422    -0.63268    -0.58385     0.10851
  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.   -27.092     -28.533     -23.654      -0.633      -0.584       0.108
  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)
 -----------------------------------------------------------------------------------
      2.16241      0.27511      6.58816         0.000071      0.000254      0.000151
     -4.36064      2.20501      9.08619        -0.000614      0.000250      0.000485
      0.78037     -1.51833      4.81302        -0.000892      0.000833      0.000012
     -0.17007     -1.05504      5.11985        -0.000175      0.000229      0.000103
      0.72019     -1.94087      3.80034        -0.000312      0.000274     -0.000023
      1.09000     -2.29861      5.51982        -0.000210      0.000146     -0.000068
     -5.07060     -1.74208      9.71625        -0.000533      0.000117      0.000054
     -4.19916     -3.35769      7.80964         0.000145      0.000255      0.000162
     -3.33508     -0.84479      7.91482        -0.000296      0.000417      0.000297
     -1.68280      0.12016      9.79141         0.000027      0.000420     -0.000139
     -1.72122      1.33868      2.45979         0.000092      0.000210      0.000302
     -1.66083      1.07053      7.31026         0.000425     -0.000495     -0.000552
     -0.90027      1.81466      4.89035         0.001450     -0.000418     -0.000089
     -0.79353      3.51301      6.92645        -0.000205     -0.000163     -0.000215
     -0.74252     -1.38681      7.79749        -0.000432     -0.000638      0.000379
     -0.51096     -1.06635     11.91557        -0.000044     -0.000143     -0.000399
     -4.57367      1.42512      9.90014        -0.000047      0.000738      0.001280
      0.76784     -3.50883      7.72565         0.000146     -0.000300     -0.000030
      0.88630      5.51789      6.58696         0.000048     -0.000281     -0.000663
      0.83564      1.14850      2.96443         0.000379      0.000319     -0.001216
      0.90183     -1.86616      9.83670         0.000364     -0.000208     -0.000169
      0.94271      1.48149      6.77445         0.000533      0.000505      0.000887
      1.57612     -4.92595      9.81741         0.000227     -0.000246      0.000104
      1.92130     -1.13371      7.53324        -0.000498     -0.000104     -0.000469
      1.83197     -0.46581      4.84331        -0.000939      0.000772     -0.000001
     -2.11138      1.00642     12.23402        -0.000148     -0.000394      0.000118
     -5.83402     -1.31807      7.22499        -0.000139     -0.000106     -0.000057
     -1.66300      5.96973      7.19810         0.000271     -0.000274      0.000501
      3.42736      1.19727      3.54873         0.000033     -0.000079      0.000444
      3.75386      0.87039      6.55876         0.000282     -0.000431      0.000117
      4.56907      3.37861      6.98433        -0.000192     -0.000156     -0.000194
     -4.60403     -1.81892      8.16157        -0.000313      0.000340      0.000219
     -1.84781     -0.26490      8.21184        -0.000072     -0.000118     -0.000038
     -1.84369     -0.32843     11.35040        -0.000076     -0.000156     -0.000489
     -0.64057      5.02132      6.36292        -0.000164     -0.000206     -0.000118
     -0.55937      1.95440      6.48638         0.000949     -0.000155      0.000068
     -0.51680      1.97662      3.32457         0.000873      0.000215     -0.000400
      0.73934     -1.95092      8.22979        -0.000234     -0.000505     -0.000206
      0.77381     -1.94780     11.44075        -0.000034     -0.000303     -0.000358
      0.93608     -5.00264      8.33083         0.000144     -0.000411      0.000275
      2.13003      0.28712      3.34303        -0.000055      0.000293     -0.000198
      4.98245      1.87417      6.45766         0.000163     -0.000298      0.000137
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30331027 eV

  ML energy  without entropy=     -320.30331027  ML energy(sigma->0) =     -320.30331027

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.15604285 E(eV): -.32030331E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1855  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60538   -14.32832   -11.87926    -0.31886    -0.29323     0.05471
  in kB     -27.09278   -28.53239   -23.65551    -0.63495    -0.58393     0.10895
  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.   -27.093     -28.532     -23.655      -0.635      -0.584       0.109
  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)
 -----------------------------------------------------------------------------------
      2.16242      0.27512      6.58819         0.000070      0.000255      0.000141
     -4.36087      2.20504      9.08631        -0.000596      0.000238      0.000488
      0.77998     -1.51799      4.81302        -0.000857      0.000799      0.000014
     -0.17039     -1.05463      5.11998        -0.000167      0.000221      0.000099
      0.71967     -1.94044      3.80030        -0.000301      0.000263     -0.000024
      1.08959     -2.29838      5.51971        -0.000200      0.000140     -0.000066
     -5.07069     -1.74204      9.71627        -0.000525      0.000112      0.000048
     -4.19915     -3.35764      7.80968         0.000145      0.000254      0.000159
     -3.33512     -0.84474      7.91487        -0.000291      0.000417      0.000293
     -1.68282      0.12026      9.79138         0.000032      0.000407     -0.000136
     -1.72122      1.33872      2.45988         0.000095      0.000205      0.000290
     -1.66079      1.07043      7.31013         0.000427     -0.000485     -0.000538
     -0.89985      1.81450      4.89033         0.001398     -0.000396     -0.000090
     -0.79356      3.51296      6.92639        -0.000205     -0.000155     -0.000206
     -0.74257     -1.38689      7.79757        -0.000429     -0.000636      0.000371
     -0.51096     -1.06637     11.91547        -0.000046     -0.000144     -0.000388
     -4.57372      1.42518      9.90034        -0.000035      0.000748      0.001253
      0.76783     -3.50890      7.72567         0.000152     -0.000296     -0.000034
      0.88632      5.51784      6.58685         0.000045     -0.000275     -0.000653
      0.83575      1.14858      2.96405         0.000367      0.000311     -0.001166
      0.90195     -1.86617      9.83667         0.000347     -0.000211     -0.000163
      0.94282      1.48156      6.77478         0.000522      0.000504      0.000843
      1.57618     -4.92601      9.81743         0.000221     -0.000239      0.000101
      1.92125     -1.13379      7.53311        -0.000497     -0.000089     -0.000453
      1.83169     -0.46559      4.84330        -0.000900      0.000750     -0.000002
     -2.11140      1.00636     12.23404        -0.000146     -0.000391      0.000113
     -5.83405     -1.31808      7.22500        -0.000133     -0.000107     -0.000059
     -1.66294      5.96964      7.19823         0.000266     -0.000259      0.000487
      3.42738      1.19722      3.54883         0.000033     -0.000072      0.000432
      3.75391      0.87031      6.55877         0.000277     -0.000423      0.000118
      4.56903      3.37859      6.98427        -0.000188     -0.000156     -0.000187
     -4.60407     -1.81888      8.16160        -0.000312      0.000331      0.000213
     -1.84782     -0.26490      8.21184        -0.000071     -0.000119     -0.000037
     -1.84370     -0.32844     11.35034        -0.000077     -0.000160     -0.000473
     -0.64058      5.02129      6.36292        -0.000167     -0.000199     -0.000119
     -0.55924      1.95436      6.48642         0.000922     -0.000149      0.000060
     -0.51668      1.97663      3.32451         0.000851      0.000216     -0.000388
      0.73933     -1.95097      8.22977        -0.000242     -0.000492     -0.000206
      0.77382     -1.94782     11.44071        -0.000037     -0.000303     -0.000346
      0.93610     -5.00269      8.33088         0.000140     -0.000404      0.000266
      2.13002      0.28716      3.34299        -0.000051      0.000286     -0.000187
      4.98247      1.87414      6.45768         0.000163     -0.000296      0.000133
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30331546 eV

  ML energy  without entropy=     -320.30331546  ML energy(sigma->0) =     -320.30331546

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.15754988 E(eV): -.32030332E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1856  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60559   -14.32815   -11.87992    -0.32000    -0.29327     0.05494
  in kB     -27.09320   -28.53206   -23.65682    -0.63722    -0.58400     0.10941
  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.   -27.093     -28.532     -23.657      -0.637      -0.584       0.109
  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)
 -----------------------------------------------------------------------------------
      2.16244      0.27513      6.58823         0.000069      0.000255      0.000131
     -4.36110      2.20508      9.08644        -0.000579      0.000221      0.000496
      0.77959     -1.51766      4.81301        -0.000821      0.000763      0.000014
     -0.17070     -1.05422      5.12010        -0.000160      0.000214      0.000096
      0.71915     -1.94001      3.80026        -0.000289      0.000253     -0.000022
      1.08918     -2.29815      5.51961        -0.000190      0.000135     -0.000064
     -5.07077     -1.74200      9.71629        -0.000517      0.000108      0.000042
     -4.19915     -3.35759      7.80971         0.000145      0.000254      0.000156
     -3.33517     -0.84468      7.91492        -0.000289      0.000415      0.000289
     -1.68285      0.12037      9.79135         0.000037      0.000395     -0.000132
     -1.72123      1.33876      2.45998         0.000097      0.000200      0.000278
     -1.66074      1.07034      7.31000         0.000428     -0.000476     -0.000524
     -0.89942      1.81434      4.89032         0.001345     -0.000375     -0.000091
     -0.79358      3.51291      6.92632        -0.000205     -0.000145     -0.000198
     -0.74262     -1.38697      7.79766        -0.000427     -0.000633      0.000362
     -0.51096     -1.06638     11.91537        -0.000049     -0.000144     -0.000378
     -4.57376      1.42525      9.90054        -0.000022      0.000761      0.001223
      0.76781     -3.50896      7.72569         0.000157     -0.000292     -0.000038
      0.88634      5.51779      6.58673         0.000042     -0.000268     -0.000642
      0.83585      1.14867      2.96367         0.000355      0.000302     -0.001115
      0.90207     -1.86618      9.83663         0.000330     -0.000213     -0.000157
      0.94293      1.48163      6.77510         0.000511      0.000502      0.000799
      1.57624     -4.92606      9.81746         0.000215     -0.000233      0.000098
      1.92120     -1.13388      7.53298        -0.000495     -0.000075     -0.000437
      1.83141     -0.46537      4.84329        -0.000861      0.000730     -0.000005
     -2.11142      1.00629     12.23407        -0.000143     -0.000388      0.000109
     -5.83407     -1.31808      7.22500        -0.000127     -0.000107     -0.000061
     -1.66287      5.96955      7.19836         0.000260     -0.000245      0.000473
      3.42740      1.19717      3.54893         0.000032     -0.000066      0.000420
      3.75396      0.87023      6.55877         0.000273     -0.000416      0.000118
      4.56899      3.37857      6.98422        -0.000183     -0.000157     -0.000181
     -4.60411     -1.81885      8.16163        -0.000310      0.000321      0.000207
     -1.84783     -0.26490      8.21183        -0.000067     -0.000120     -0.000037
     -1.84371     -0.32844     11.35029        -0.000078     -0.000164     -0.000457
     -0.64058      5.02125      6.36291        -0.000171     -0.000193     -0.000120
     -0.55911      1.95432      6.48645         0.000894     -0.000143      0.000053
     -0.51656      1.97664      3.32444         0.000829      0.000217     -0.000375
      0.73933     -1.95103      8.22974        -0.000251     -0.000480     -0.000204
      0.77382     -1.94784     11.44066        -0.000040     -0.000303     -0.000335
      0.93612     -5.00275      8.33092         0.000137     -0.000396      0.000256
      2.13000      0.28720      3.34294        -0.000047      0.000279     -0.000174
      4.98249      1.87411      6.45770         0.000164     -0.000294      0.000129
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30332049 eV

  ML energy  without entropy=     -320.30332049  ML energy(sigma->0) =     -320.30332049

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.15905668 E(eV): -.32030332E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1857  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60580   -14.32799   -11.88057    -0.32114    -0.29331     0.05517
  in kB     -27.09361   -28.53173   -23.65812    -0.63950    -0.58409     0.10987
  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.   -27.093     -28.532     -23.658      -0.640      -0.584       0.110
  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)
 -----------------------------------------------------------------------------------
      2.16245      0.27515      6.58826         0.000067      0.000255      0.000121
     -4.36132      2.20511      9.08657        -0.000561      0.000213      0.000495
      0.77920     -1.51733      4.81301        -0.000785      0.000725      0.000014
     -0.17101     -1.05382      5.12022        -0.000153      0.000207      0.000093
      0.71863     -1.93958      3.80022        -0.000278      0.000244     -0.000018
      1.08877     -2.29792      5.51950        -0.000181      0.000128     -0.000063
     -5.07086     -1.74196      9.71631        -0.000508      0.000104      0.000036
     -4.19914     -3.35754      7.80975         0.000145      0.000254      0.000153
     -3.33521     -0.84463      7.91497        -0.000288      0.000413      0.000284
     -1.68287      0.12048      9.79132         0.000043      0.000382     -0.000128
     -1.72124      1.33880      2.46007         0.000099      0.000195      0.000266
     -1.66070      1.07025      7.30987         0.000429     -0.000468     -0.000509
     -0.89900      1.81418      4.89030         0.001293     -0.000353     -0.000093
     -0.79360      3.51287      6.92626        -0.000205     -0.000135     -0.000190
     -0.74267     -1.38705      7.79775        -0.000425     -0.000628      0.000354
     -0.51096     -1.06639     11.91527        -0.000051     -0.000144     -0.000366
     -4.57381      1.42532      9.90075        -0.000011      0.000766      0.001200
      0.76780     -3.50903      7.72571         0.000163     -0.000286     -0.000042
      0.88636      5.51774      6.58662         0.000039     -0.000262     -0.000632
      0.83595      1.14875      2.96329         0.000343      0.000294     -0.001065
      0.90220     -1.86619      9.83659         0.000313     -0.000215     -0.000152
      0.94304      1.48170      6.77543         0.000502      0.000500      0.000755
      1.57629     -4.92612      9.81749         0.000208     -0.000227      0.000095
      1.92115     -1.13397      7.53284        -0.000493     -0.000061     -0.000422
      1.83113     -0.46515      4.84328        -0.000820      0.000711     -0.000010
     -2.11144      1.00623     12.23409        -0.000140     -0.000385      0.000104
     -5.83410     -1.31809      7.22501        -0.000121     -0.000107     -0.000063
     -1.66281      5.96946      7.19848         0.000255     -0.000232      0.000457
      3.42742      1.19713      3.54904         0.000032     -0.000060      0.000408
      3.75401      0.87015      6.55878         0.000269     -0.000409      0.000118
      4.56895      3.37855      6.98416        -0.000179     -0.000156     -0.000175
     -4.60414     -1.81881      8.16166        -0.000308      0.000311      0.000201
     -1.84783     -0.26490      8.21182        -0.000062     -0.000120     -0.000038
     -1.84372     -0.32844     11.35023        -0.000079     -0.000168     -0.000441
     -0.64058      5.02122      6.36290        -0.000174     -0.000187     -0.000120
     -0.55898      1.95427      6.48648         0.000864     -0.000136      0.000045
     -0.51643      1.97665      3.32438         0.000806      0.000217     -0.000361
      0.73932     -1.95109      8.22972        -0.000260     -0.000468     -0.000202
      0.77383     -1.94786     11.44061        -0.000043     -0.000304     -0.000324
      0.93613     -5.00280      8.33096         0.000135     -0.000389      0.000247
      2.12999      0.28723      3.34290        -0.000043      0.000272     -0.000160
      4.98250      1.87408      6.45772         0.000166     -0.000291      0.000124
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30332535 eV

  ML energy  without entropy=     -320.30332535  ML energy(sigma->0) =     -320.30332535

      MLFF:  cpu time      0.0109: real time      0.0122
     LOOP+:  cpu time      0.0109: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.16056323 E(eV): -.32030333E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1858  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60601   -14.32784   -11.88122    -0.32227    -0.29336     0.05540
  in kB     -27.09404   -28.53143   -23.65941    -0.64174    -0.58418     0.11032
  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.   -27.094     -28.531     -23.659      -0.642      -0.584       0.110
  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)
 -----------------------------------------------------------------------------------
      2.16246      0.27517      6.58829         0.000065      0.000255      0.000112
     -4.36155      2.20515      9.08670        -0.000539      0.000217      0.000480
      0.77881     -1.51699      4.81300        -0.000749      0.000689      0.000014
     -0.17132     -1.05341      5.12035        -0.000146      0.000199      0.000089
      0.71811     -1.93915      3.80018        -0.000267      0.000235     -0.000013
      1.08837     -2.29769      5.51940        -0.000175      0.000124     -0.000063
     -5.07095     -1.74192      9.71633        -0.000500      0.000100      0.000031
     -4.19914     -3.35748      7.80978         0.000145      0.000255      0.000150
     -3.33526     -0.84457      7.91502        -0.000290      0.000409      0.000280
     -1.68289      0.12058      9.79129         0.000048      0.000370     -0.000123
     -1.72125      1.33884      2.46017         0.000101      0.000190      0.000254
     -1.66065      1.07016      7.30974         0.000429     -0.000461     -0.000492
     -0.89858      1.81402      4.89029         0.001241     -0.000332     -0.000093
     -0.79363      3.51282      6.92619        -0.000205     -0.000126     -0.000182
     -0.74272     -1.38713      7.79784        -0.000425     -0.000623      0.000346
     -0.51096     -1.06641     11.91517        -0.000052     -0.000145     -0.000355
     -4.57385      1.42538      9.90095        -0.000003      0.000757      0.001190
      0.76779     -3.50910      7.72572         0.000168     -0.000280     -0.000046
      0.88638      5.51769      6.58651         0.000036     -0.000256     -0.000621
      0.83605      1.14884      2.96291         0.000332      0.000285     -0.001015
      0.90232     -1.86621      9.83655         0.000296     -0.000217     -0.000148
      0.94315      1.48177      6.77575         0.000493      0.000497      0.000712
      1.57635     -4.92618      9.81752         0.000201     -0.000221      0.000092
      1.92109     -1.13405      7.53271        -0.000492     -0.000047     -0.000406
      1.83085     -0.46493      4.84327        -0.000779      0.000692     -0.000015
     -2.11146      1.00616     12.23412        -0.000138     -0.000382      0.000100
     -5.83413     -1.31809      7.22502        -0.000116     -0.000107     -0.000065
     -1.66275      5.96936      7.19861         0.000251     -0.000218      0.000440
      3.42744      1.19708      3.54914         0.000031     -0.000054      0.000395
      3.75407      0.87007      6.55879         0.000265     -0.000401      0.000118
      4.56891      3.37854      6.98411        -0.000173     -0.000159     -0.000166
     -4.60418     -1.81877      8.16170        -0.000305      0.000302      0.000195
     -1.84784     -0.26491      8.21182        -0.000056     -0.000120     -0.000039
     -1.84373     -0.32845     11.35018        -0.000081     -0.000171     -0.000425
     -0.64058      5.02119      6.36290        -0.000176     -0.000181     -0.000120
     -0.55885      1.95423      6.48652         0.000834     -0.000127      0.000036
     -0.51631      1.97666      3.32431         0.000782      0.000217     -0.000347
      0.73931     -1.95114      8.22969        -0.000267     -0.000457     -0.000199
      0.77384     -1.94788     11.44056        -0.000046     -0.000304     -0.000313
      0.93615     -5.00285      8.33101         0.000134     -0.000381      0.000238
      2.12997      0.28727      3.34285        -0.000040      0.000266     -0.000147
      4.98252      1.87405      6.45774         0.000168     -0.000289      0.000120
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30333004 eV

  ML energy  without entropy=     -320.30333004  ML energy(sigma->0) =     -320.30333004

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.16206955 E(eV): -.32030333E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1859  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60622   -14.32767   -11.88185    -0.32341    -0.29343     0.05564
  in kB     -27.09445   -28.53110   -23.66067    -0.64402    -0.58431     0.11080
  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.   -27.094     -28.531     -23.661      -0.644      -0.584       0.111
  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)
 -----------------------------------------------------------------------------------
      2.16247      0.27518      6.58833         0.000063      0.000255      0.000102
     -4.36178      2.20519      9.08683        -0.000514      0.000230      0.000457
      0.77842     -1.51666      4.81300        -0.000714      0.000656      0.000014
     -0.17163     -1.05300      5.12047        -0.000138      0.000190      0.000085
      0.71759     -1.93872      3.80015        -0.000256      0.000226     -0.000010
      1.08796     -2.29746      5.51929        -0.000166      0.000115     -0.000060
     -5.07105     -1.74188      9.71635        -0.000492      0.000096      0.000028
     -4.19913     -3.35743      7.80982         0.000146      0.000254      0.000147
     -3.33531     -0.84451      7.91507        -0.000292      0.000405      0.000275
     -1.68291      0.12069      9.79126         0.000053      0.000357     -0.000117
     -1.72125      1.33888      2.46026         0.000103      0.000185      0.000241
     -1.66061      1.07006      7.30961         0.000428     -0.000455     -0.000476
     -0.89815      1.81386      4.89027         0.001189     -0.000310     -0.000093
     -0.79365      3.51277      6.92613        -0.000205     -0.000119     -0.000174
     -0.74277     -1.38721      7.79793        -0.000425     -0.000617      0.000337
     -0.51096     -1.06642     11.91507        -0.000053     -0.000146     -0.000343
     -4.57390      1.42545      9.90116         0.000002      0.000740      0.001189
      0.76778     -3.50917      7.72574         0.000174     -0.000272     -0.000050
      0.88640      5.51764      6.58639         0.000032     -0.000250     -0.000611
      0.83615      1.14893      2.96254         0.000321      0.000276     -0.000965
      0.90244     -1.86622      9.83652         0.000280     -0.000218     -0.000145
      0.94326      1.48184      6.77608         0.000485      0.000495      0.000669
      1.57641     -4.92623      9.81755         0.000194     -0.000216      0.000089
      1.92104     -1.13413      7.53258        -0.000490     -0.000033     -0.000390
      1.83057     -0.46470      4.84326        -0.000738      0.000673     -0.000020
     -2.11148      1.00610     12.23415        -0.000136     -0.000377      0.000097
     -5.83416     -1.31810      7.22502        -0.000112     -0.000106     -0.000068
     -1.66268      5.96927      7.19873         0.000246     -0.000206      0.000423
      3.42745      1.19703      3.54924         0.000031     -0.000048      0.000383
      3.75412      0.86999      6.55880         0.000262     -0.000394      0.000118
      4.56887      3.37852      6.98405        -0.000168     -0.000158     -0.000160
     -4.60421     -1.81873      8.16173        -0.000301      0.000293      0.000189
     -1.84785     -0.26491      8.21181        -0.000050     -0.000120     -0.000040
     -1.84374     -0.32845     11.35012        -0.000083     -0.000175     -0.000411
     -0.64059      5.02116      6.36289        -0.000178     -0.000175     -0.000120
     -0.55872      1.95419      6.48655         0.000804     -0.000117      0.000027
     -0.51619      1.97667      3.32425         0.000757      0.000217     -0.000333
      0.73931     -1.95120      8.22967        -0.000274     -0.000448     -0.000195
      0.77385     -1.94790     11.44052        -0.000050     -0.000305     -0.000303
      0.93617     -5.00290      8.33105         0.000133     -0.000373      0.000228
      2.12996      0.28731      3.34281        -0.000036      0.000261     -0.000133
      4.98254      1.87403      6.45776         0.000170     -0.000286      0.000116
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30333457 eV

  ML energy  without entropy=     -320.30333457  ML energy(sigma->0) =     -320.30333457

      MLFF:  cpu time      0.0099: real time      0.0160
     LOOP+:  cpu time      0.0099: real time      0.0160

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.16357565 E(eV): -.32030333E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1860  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60643   -14.32754   -11.88248    -0.32457    -0.29350     0.05588
  in kB     -27.09488   -28.53083   -23.66193    -0.64633    -0.58445     0.11128
  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.   -27.095     -28.531     -23.662      -0.646      -0.584       0.111
  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)
 -----------------------------------------------------------------------------------
      2.16248      0.27520      6.58836         0.000061      0.000254      0.000093
     -4.36201      2.20522      9.08696        -0.000491      0.000240      0.000437
      0.77803     -1.51632      4.81300        -0.000679      0.000628      0.000017
     -0.17194     -1.05260      5.12059        -0.000128      0.000183      0.000082
      0.71707     -1.93829      3.80011        -0.000244      0.000215     -0.000010
      1.08755     -2.29723      5.51918        -0.000157      0.000106     -0.000055
     -5.07114     -1.74184      9.71637        -0.000483      0.000093      0.000026
     -4.19913     -3.35738      7.80985         0.000147      0.000251      0.000143
     -3.33535     -0.84445      7.91512        -0.000294      0.000400      0.000271
     -1.68292      0.12080      9.79124         0.000057      0.000344     -0.000112
     -1.72126      1.33893      2.46036         0.000106      0.000179      0.000229
     -1.66056      1.06997      7.30948         0.000426     -0.000449     -0.000459
     -0.89773      1.81371      4.89026         0.001137     -0.000289     -0.000093
     -0.79368      3.51273      6.92606        -0.000204     -0.000112     -0.000167
     -0.74282     -1.38730      7.79802        -0.000426     -0.000611      0.000329
     -0.51097     -1.06644     11.91497        -0.000055     -0.000151     -0.000332
     -4.57394      1.42553      9.90136         0.000007      0.000725      0.001185
      0.76776     -3.50924      7.72576         0.000179     -0.000264     -0.000054
      0.88642      5.51758      6.58627         0.000027     -0.000244     -0.000600
      0.83625      1.14901      2.96216         0.000311      0.000267     -0.000916
      0.90256     -1.86624      9.83648         0.000263     -0.000220     -0.000143
      0.94337      1.48191      6.77640         0.000477      0.000492      0.000627
      1.57647     -4.92629      9.81758         0.000186     -0.000210      0.000086
      1.92099     -1.13422      7.53245        -0.000489     -0.000020     -0.000374
      1.83028     -0.46448      4.84325        -0.000698      0.000651     -0.000024
     -2.11150      1.00603     12.23417        -0.000134     -0.000372      0.000095
     -5.83419     -1.31811      7.22503        -0.000109     -0.000106     -0.000072
     -1.66262      5.96918      7.19886         0.000241     -0.000193      0.000405
      3.42747      1.19699      3.54934         0.000030     -0.000042      0.000370
      3.75417      0.86991      6.55881         0.000258     -0.000386      0.000118
      4.56883      3.37850      6.98400        -0.000164     -0.000156     -0.000153
     -4.60425     -1.81869      8.16176        -0.000296      0.000286      0.000183
     -1.84786     -0.26491      8.21180        -0.000044     -0.000121     -0.000040
     -1.84375     -0.32846     11.35007        -0.000085     -0.000179     -0.000397
     -0.64059      5.02113      6.36288        -0.000180     -0.000169     -0.000121
     -0.55858      1.95415      6.48659         0.000774     -0.000106      0.000017
     -0.51606      1.97669      3.32418         0.000732      0.000218     -0.000319
      0.73930     -1.95126      8.22965        -0.000280     -0.000439     -0.000190
      0.77386     -1.94792     11.44047        -0.000053     -0.000305     -0.000292
      0.93618     -5.00296      8.33109         0.000133     -0.000364      0.000219
      2.12994      0.28735      3.34276        -0.000031      0.000256     -0.000120
      4.98255      1.87400      6.45778         0.000172     -0.000283      0.000111
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30333894 eV

  ML energy  without entropy=     -320.30333894  ML energy(sigma->0) =     -320.30333894

      MLFF:  cpu time      0.0100: real time      0.0157
     LOOP+:  cpu time      0.0100: real time      0.0157

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.16508149 E(eV): -.32030334E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1861  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60664   -14.32740   -11.88312    -0.32573    -0.29356     0.05613
  in kB     -27.09530   -28.53055   -23.66320    -0.64864    -0.58457     0.11178
  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.   -27.095     -28.530     -23.663      -0.649      -0.585       0.112
  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)
 -----------------------------------------------------------------------------------
      2.16249      0.27521      6.58840         0.000059      0.000254      0.000084
     -4.36223      2.20526      9.08709        -0.000470      0.000238      0.000429
      0.77765     -1.51599      4.81299        -0.000642      0.000601      0.000022
     -0.17225     -1.05219      5.12072        -0.000120      0.000173      0.000078
      0.71656     -1.93786      3.80007        -0.000232      0.000204     -0.000011
      1.08715     -2.29700      5.51908        -0.000148      0.000097     -0.000051
     -5.07123     -1.74180      9.71639        -0.000475      0.000089      0.000025
     -4.19912     -3.35733      7.80989         0.000148      0.000245      0.000139
     -3.33540     -0.84439      7.91518        -0.000296      0.000396      0.000266
     -1.68294      0.12090      9.79121         0.000062      0.000331     -0.000106
     -1.72127      1.33897      2.46045         0.000110      0.000174      0.000218
     -1.66051      1.06988      7.30935         0.000424     -0.000443     -0.000442
     -0.89731      1.81355      4.89024         0.001085     -0.000268     -0.000091
     -0.79371      3.51268      6.92599        -0.000203     -0.000108     -0.000160
     -0.74288     -1.38739      7.79810        -0.000427     -0.000604      0.000320
     -0.51097     -1.06646     11.91487        -0.000054     -0.000153     -0.000319
     -4.57398      1.42560      9.90157         0.000016      0.000723      0.001167
      0.76775     -3.50930      7.72578         0.000184     -0.000254     -0.000057
      0.88644      5.51753      6.58616         0.000021     -0.000239     -0.000589
      0.83635      1.14910      2.96178         0.000300      0.000258     -0.000867
      0.90267     -1.86625      9.83644         0.000245     -0.000221     -0.000142
      0.94348      1.48198      6.77672         0.000468      0.000489      0.000584
      1.57652     -4.92635      9.81761         0.000179     -0.000205      0.000083
      1.92093     -1.13430      7.53231        -0.000489     -0.000008     -0.000358
      1.83000     -0.46426      4.84324        -0.000659      0.000627     -0.000027
     -2.11152      1.00596     12.23420        -0.000132     -0.000365      0.000093
     -5.83422     -1.31811      7.22504        -0.000107     -0.000105     -0.000076
     -1.66256      5.96909      7.19899         0.000236     -0.000180      0.000386
      3.42749      1.19694      3.54945         0.000029     -0.000036      0.000358
      3.75422      0.86982      6.55882         0.000255     -0.000378      0.000118
      4.56879      3.37848      6.98395        -0.000159     -0.000155     -0.000145
     -4.60429     -1.81865      8.16179        -0.000290      0.000280      0.000177
     -1.84787     -0.26491      8.21180        -0.000039     -0.000121     -0.000039
     -1.84376     -0.32846     11.35001        -0.000086     -0.000182     -0.000385
     -0.64060      5.02109      6.36287        -0.000182     -0.000162     -0.000123
     -0.55845      1.95411      6.48662         0.000744     -0.000093      0.000007
     -0.51594      1.97670      3.32412         0.000706      0.000220     -0.000306
      0.73929     -1.95132      8.22962        -0.000284     -0.000431     -0.000184
      0.77386     -1.94794     11.44042        -0.000055     -0.000306     -0.000283
      0.93620     -5.00301      8.33114         0.000134     -0.000355      0.000209
      2.12993      0.28739      3.34272        -0.000026      0.000252     -0.000109
      4.98257      1.87397      6.45780         0.000173     -0.000279      0.000107
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30334314 eV

  ML energy  without entropy=     -320.30334314  ML energy(sigma->0) =     -320.30334314

      MLFF:  cpu time      0.0110: real time      0.0122
     LOOP+:  cpu time      0.0110: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.16658710 E(eV): -.32030334E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1862  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60686   -14.32728   -11.88377    -0.32690    -0.29361     0.05639
  in kB     -27.09572   -28.53031   -23.66449    -0.65096    -0.58467     0.11229
  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.   -27.095     -28.530     -23.664      -0.651      -0.585       0.112
  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)
 -----------------------------------------------------------------------------------
      2.16250      0.27523      6.58843         0.000058      0.000253      0.000075
     -4.36246      2.20530      9.08722        -0.000453      0.000224      0.000433
      0.77726     -1.51566      4.81299        -0.000604      0.000574      0.000027
     -0.17256     -1.05179      5.12084        -0.000112      0.000163      0.000075
      0.71604     -1.93743      3.80003        -0.000220      0.000193     -0.000012
      1.08675     -2.29677      5.51897        -0.000140      0.000090     -0.000049
     -5.07132     -1.74176      9.71641        -0.000467      0.000085      0.000026
     -4.19912     -3.35728      7.80992         0.000149      0.000238      0.000135
     -3.33545     -0.84433      7.91523        -0.000296      0.000393      0.000261
     -1.68296      0.12101      9.79118         0.000066      0.000318     -0.000101
     -1.72127      1.33901      2.46054         0.000114      0.000169      0.000206
     -1.66046      1.06978      7.30922         0.000422     -0.000437     -0.000425
     -0.89689      1.81339      4.89022         0.001033     -0.000247     -0.000088
     -0.79373      3.51263      6.92593        -0.000202     -0.000105     -0.000154
     -0.74293     -1.38747      7.79819        -0.000428     -0.000596      0.000310
     -0.51097     -1.06647     11.91477        -0.000054     -0.000155     -0.000306
     -4.57403      1.42567      9.90178         0.000028      0.000731      0.001138
      0.76774     -3.50937      7.72579         0.000189     -0.000244     -0.000060
      0.88646      5.51748      6.58604         0.000015     -0.000235     -0.000578
      0.83645      1.14919      2.96140         0.000290      0.000250     -0.000819
      0.90279     -1.86627      9.83640         0.000228     -0.000222     -0.000140
      0.94359      1.48206      6.77705         0.000459      0.000486      0.000541
      1.57658     -4.92640      9.81764         0.000172     -0.000199      0.000079
      1.92087     -1.13438      7.53218        -0.000489      0.000005     -0.000342
      1.82972     -0.46404      4.84323        -0.000622      0.000600     -0.000028
     -2.11154      1.00590     12.23423        -0.000131     -0.000358      0.000093
     -5.83424     -1.31812      7.22504        -0.000106     -0.000104     -0.000081
     -1.66249      5.96900      7.19911         0.000231     -0.000166      0.000368
      3.42751      1.19690      3.54955         0.000028     -0.000029      0.000345
      3.75427      0.86974      6.55882         0.000252     -0.000370      0.000117
      4.56874      3.37846      6.98389        -0.000154     -0.000153     -0.000138
     -4.60432     -1.81861      8.16183        -0.000284      0.000275      0.000171
     -1.84788     -0.26491      8.21179        -0.000037     -0.000123     -0.000036
     -1.84377     -0.32847     11.34995        -0.000087     -0.000186     -0.000374
     -0.64060      5.02106      6.36287        -0.000183     -0.000154     -0.000124
     -0.55832      1.95406      6.48665         0.000715     -0.000080     -0.000004
     -0.51581      1.97671      3.32405         0.000680      0.000222     -0.000292
      0.73929     -1.95137      8.22960        -0.000287     -0.000424     -0.000177
      0.77387     -1.94796     11.44037        -0.000058     -0.000306     -0.000274
      0.93622     -5.00307      8.33118         0.000134     -0.000346      0.000198
      2.12991      0.28743      3.34267        -0.000021      0.000248     -0.000100
      4.98259      1.87394      6.45782         0.000173     -0.000275      0.000102
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30334717 eV

  ML energy  without entropy=     -320.30334717  ML energy(sigma->0) =     -320.30334717

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.16809246 E(eV): -.32030335E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1863  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60707   -14.32717   -11.88441    -0.32807    -0.29366     0.05665
  in kB     -27.09615   -28.53010   -23.66577    -0.65330    -0.58477     0.11281
  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.   -27.096     -28.530     -23.666      -0.653      -0.585       0.113
  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)
 -----------------------------------------------------------------------------------
      2.16251      0.27525      6.58846         0.000057      0.000251      0.000067
     -4.36269      2.20534      9.08736        -0.000436      0.000208      0.000439
      0.77687     -1.51532      4.81298        -0.000563      0.000545      0.000032
     -0.17287     -1.05138      5.12097        -0.000106      0.000153      0.000073
      0.71552     -1.93700      3.79999        -0.000208      0.000183     -0.000012
      1.08634     -2.29654      5.51886        -0.000132      0.000086     -0.000047
     -5.07142     -1.74172      9.71642        -0.000459      0.000082      0.000027
     -4.19911     -3.35723      7.80996         0.000150      0.000229      0.000130
     -3.33549     -0.84427      7.91528        -0.000294      0.000390      0.000257
     -1.68298      0.12112      9.79115         0.000070      0.000304     -0.000096
     -1.72128      1.33905      2.46064         0.000118      0.000163      0.000195
     -1.66041      1.06969      7.30909         0.000419     -0.000430     -0.000408
     -0.89646      1.81323      4.89021         0.000981     -0.000226     -0.000084
     -0.79376      3.51259      6.92586        -0.000201     -0.000103     -0.000148
     -0.74299     -1.38756      7.79828        -0.000428     -0.000590      0.000300
     -0.51097     -1.06649     11.91467        -0.000053     -0.000157     -0.000293
     -4.57407      1.42575      9.90200         0.000041      0.000741      0.001106
      0.76773     -3.50944      7.72581         0.000193     -0.000234     -0.000063
      0.88647      5.51743      6.58592         0.000010     -0.000230     -0.000566
      0.83655      1.14927      2.96103         0.000279      0.000241     -0.000771
      0.90291     -1.86628      9.83636         0.000211     -0.000223     -0.000139
      0.94370      1.48213      6.77737         0.000449      0.000483      0.000498
      1.57664     -4.92646      9.81767         0.000164     -0.000194      0.000075
      1.92082     -1.13446      7.53205        -0.000489      0.000016     -0.000326
      1.82944     -0.46382      4.84322        -0.000586      0.000570     -0.000027
     -2.11156      1.00583     12.23425        -0.000129     -0.000350      0.000092
     -5.83427     -1.31813      7.22505        -0.000107     -0.000103     -0.000086
     -1.66243      5.96891      7.19924         0.000225     -0.000152      0.000350
      3.42753      1.19685      3.54965         0.000027     -0.000023      0.000332
      3.75433      0.86966      6.55883         0.000249     -0.000362      0.000117
      4.56870      3.37844      6.98384        -0.000149     -0.000152     -0.000130
     -4.60436     -1.81857      8.16186        -0.000278      0.000271      0.000164
     -1.84789     -0.26491      8.21178        -0.000037     -0.000125     -0.000032
     -1.84378     -0.32848     11.34990        -0.000088     -0.000189     -0.000364
     -0.64060      5.02103      6.36286        -0.000184     -0.000147     -0.000126
     -0.55819      1.95402      6.48669         0.000687     -0.000065     -0.000015
     -0.51569      1.97672      3.32398         0.000653      0.000224     -0.000278
      0.73928     -1.95143      8.22957        -0.000289     -0.000417     -0.000171
      0.77388     -1.94798     11.44033        -0.000060     -0.000306     -0.000266
      0.93623     -5.00312      8.33122         0.000135     -0.000336      0.000188
      2.12990      0.28747      3.34263        -0.000014      0.000244     -0.000093
      4.98260      1.87390      6.45784         0.000173     -0.000271      0.000098
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30335104 eV

  ML energy  without entropy=     -320.30335104  ML energy(sigma->0) =     -320.30335104

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.16959757 E(eV): -.32030335E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1864  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60729   -14.32706   -11.88505    -0.32925    -0.29372     0.05691
  in kB     -27.09658   -28.52988   -23.66705    -0.65564    -0.58489     0.11333
  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.   -27.096     -28.530     -23.667      -0.656      -0.585       0.113
  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)
 -----------------------------------------------------------------------------------
      2.16252      0.27526      6.58850         0.000056      0.000250      0.000059
     -4.36292      2.20538      9.08749        -0.000417      0.000200      0.000436
      0.77649     -1.51499      4.81298        -0.000520      0.000515      0.000033
     -0.17318     -1.05098      5.12109        -0.000100      0.000143      0.000071
      0.71500     -1.93657      3.79995        -0.000195      0.000175     -0.000010
      1.08594     -2.29632      5.51876        -0.000124      0.000083     -0.000046
     -5.07151     -1.74168      9.71644        -0.000451      0.000078      0.000028
     -4.19910     -3.35717      7.81000         0.000152      0.000219      0.000126
     -3.33554     -0.84421      7.91533        -0.000290      0.000388      0.000253
     -1.68300      0.12123      9.79112         0.000074      0.000291     -0.000092
     -1.72128      1.33910      2.46073         0.000123      0.000158      0.000183
     -1.66036      1.06959      7.30896         0.000416     -0.000422     -0.000392
     -0.89604      1.81308      4.89019         0.000929     -0.000205     -0.000081
     -0.79379      3.51254      6.92580        -0.000201     -0.000102     -0.000141
     -0.74304     -1.38765      7.79837        -0.000428     -0.000583      0.000290
     -0.51098     -1.06650     11.91457        -0.000053     -0.000159     -0.000279
     -4.57411      1.42582      9.90221         0.000051      0.000742      0.001083
      0.76772     -3.50951      7.72582         0.000198     -0.000225     -0.000065
      0.88649      5.51738      6.58580         0.000004     -0.000226     -0.000554
      0.83666      1.14936      2.96065         0.000268      0.000233     -0.000724
      0.90303     -1.86630      9.83632         0.000194     -0.000224     -0.000136
      0.94381      1.48221      6.77769         0.000437      0.000480      0.000455
      1.57670     -4.92652      9.81770         0.000157     -0.000189      0.000070
      1.92076     -1.13455      7.53191        -0.000490      0.000028     -0.000310
      1.82916     -0.46359      4.84322        -0.000551      0.000537     -0.000024
     -2.11158      1.00576     12.23428        -0.000127     -0.000343      0.000092
     -5.83430     -1.31814      7.22506        -0.000107     -0.000102     -0.000091
     -1.66237      5.96882      7.19937         0.000218     -0.000137      0.000332
      3.42755      1.19680      3.54976         0.000026     -0.000016      0.000319
      3.75438      0.86957      6.55884         0.000246     -0.000355      0.000116
      4.56866      3.37842      6.98378        -0.000144     -0.000152     -0.000122
     -4.60440     -1.81853      8.16189        -0.000271      0.000267      0.000158
     -1.84790     -0.26492      8.21178        -0.000039     -0.000127     -0.000026
     -1.84379     -0.32848     11.34984        -0.000088     -0.000192     -0.000355
     -0.64061      5.02100      6.36285        -0.000186     -0.000139     -0.000127
     -0.55805      1.95398      6.48672         0.000659     -0.000051     -0.000025
     -0.51556      1.97673      3.32392         0.000627      0.000226     -0.000264
      0.73927     -1.95149      8.22954        -0.000290     -0.000410     -0.000164
      0.77389     -1.94800     11.44028        -0.000063     -0.000305     -0.000259
      0.93625     -5.00317      8.33127         0.000136     -0.000324      0.000178
      2.12989      0.28751      3.34258        -0.000007      0.000240     -0.000088
      4.98262      1.87387      6.45786         0.000172     -0.000266      0.000093
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30335474 eV

  ML energy  without entropy=     -320.30335474  ML energy(sigma->0) =     -320.30335474

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.17110245 E(eV): -.32030335E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1865  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60751   -14.32695   -11.88568    -0.33042    -0.29379     0.05717
  in kB     -27.09702   -28.52966   -23.66829    -0.65798    -0.58502     0.11385
  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.   -27.097     -28.530     -23.668      -0.658      -0.585       0.114
  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)
 -----------------------------------------------------------------------------------
      2.16253      0.27528      6.58853         0.000055      0.000249      0.000051
     -4.36314      2.20542      9.08762        -0.000395      0.000206      0.000420
      0.77610     -1.51466      4.81298        -0.000479      0.000485      0.000032
     -0.17349     -1.05057      5.12122        -0.000094      0.000133      0.000069
      0.71449     -1.93615      3.79991        -0.000182      0.000167     -0.000006
      1.08554     -2.29609      5.51865        -0.000116      0.000081     -0.000045
     -5.07161     -1.74164      9.71646        -0.000443      0.000073      0.000027
     -4.19910     -3.35712      7.81003         0.000153      0.000209      0.000121
     -3.33559     -0.84415      7.91538        -0.000285      0.000386      0.000248
     -1.68302      0.12133      9.79109         0.000077      0.000277     -0.000088
     -1.72129      1.33914      2.46083         0.000128      0.000153      0.000171
     -1.66031      1.06950      7.30882         0.000413     -0.000413     -0.000377
     -0.89562      1.81292      4.89018         0.000876     -0.000185     -0.000077
     -0.79381      3.51249      6.92573        -0.000200     -0.000099     -0.000135
     -0.74310     -1.38774      7.79846        -0.000426     -0.000578      0.000280
     -0.51098     -1.06652     11.91446        -0.000054     -0.000161     -0.000266
     -4.57415      1.42590      9.90243         0.000057      0.000730      0.001074
      0.76771     -3.50958      7.72584         0.000202     -0.000216     -0.000067
      0.88651      5.51732      6.58568        -0.000001     -0.000222     -0.000542
      0.83676      1.14945      2.96027         0.000257      0.000226     -0.000677
      0.90315     -1.86632      9.83629         0.000177     -0.000224     -0.000132
      0.94393      1.48228      6.77801         0.000425      0.000477      0.000412
      1.57675     -4.92658      9.81773         0.000151     -0.000184      0.000066
      1.92070     -1.13463      7.53178        -0.000491      0.000040     -0.000294
      1.82888     -0.46337      4.84321        -0.000517      0.000503     -0.000018
     -2.11160      1.00569     12.23431        -0.000124     -0.000336      0.000091
     -5.83433     -1.31814      7.22506        -0.000107     -0.000101     -0.000095
     -1.66230      5.96873      7.19949         0.000211     -0.000121      0.000314
      3.42757      1.19676      3.54986         0.000025     -0.000010      0.000306
      3.75444      0.86949      6.55885         0.000243     -0.000347      0.000115
      4.56862      3.37840      6.98373        -0.000138     -0.000151     -0.000115
     -4.60444     -1.81849      8.16192        -0.000266      0.000264      0.000152
     -1.84790     -0.26492      8.21177        -0.000043     -0.000131     -0.000019
     -1.84380     -0.32849     11.34978        -0.000087     -0.000195     -0.000345
     -0.64061      5.02097      6.36284        -0.000187     -0.000133     -0.000128
     -0.55792      1.95394      6.48675         0.000633     -0.000037     -0.000035
     -0.51544      1.97674      3.32385         0.000600      0.000227     -0.000250
      0.73926     -1.95155      8.22952        -0.000292     -0.000402     -0.000158
      0.77389     -1.94803     11.44023        -0.000065     -0.000304     -0.000253
      0.93627     -5.00323      8.33131         0.000137     -0.000311      0.000167
      2.12987      0.28755      3.34254         0.000000      0.000236     -0.000084
      4.98264      1.87384      6.45788         0.000171     -0.000260      0.000089
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30335827 eV

  ML energy  without entropy=     -320.30335827  ML energy(sigma->0) =     -320.30335827

      MLFF:  cpu time      0.0136: real time      0.0138
     LOOP+:  cpu time      0.0136: real time      0.0138

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.17260709 E(eV): -.32030336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1866  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60773   -14.32684   -11.88629    -0.33160    -0.29386     0.05744
  in kB     -27.09745   -28.52944   -23.66952    -0.66033    -0.58517     0.11438
  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.   -27.097     -28.529     -23.669      -0.660      -0.585       0.114
  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)
 -----------------------------------------------------------------------------------
      2.16255      0.27530      6.58857         0.000054      0.000247      0.000044
     -4.36337      2.20546      9.08776        -0.000370      0.000218      0.000396
      0.77572     -1.51433      4.81297        -0.000440      0.000457      0.000029
     -0.17380     -1.05017      5.12135        -0.000087      0.000123      0.000067
      0.71397     -1.93572      3.79988        -0.000169      0.000159     -0.000002
      1.08514     -2.29586      5.51855        -0.000107      0.000078     -0.000042
     -5.07170     -1.74160      9.71648        -0.000436      0.000069      0.000026
     -4.19909     -3.35707      7.81007         0.000154      0.000201      0.000116
     -3.33564     -0.84409      7.91544        -0.000279      0.000385      0.000244
     -1.68303      0.12144      9.79106         0.000080      0.000263     -0.000084
     -1.72129      1.33918      2.46092         0.000133      0.000147      0.000159
     -1.66026      1.06940      7.30869         0.000411     -0.000403     -0.000362
     -0.89520      1.81276      4.89016         0.000824     -0.000164     -0.000074
     -0.79384      3.51245      6.92567        -0.000199     -0.000096     -0.000129
     -0.74316     -1.38783      7.79855        -0.000424     -0.000573      0.000269
     -0.51098     -1.06654     11.91436        -0.000056     -0.000162     -0.000252
     -4.57419      1.42598      9.90264         0.000061      0.000711      0.001071
      0.76770     -3.50965      7.72585         0.000206     -0.000209     -0.000070
      0.88653      5.51727      6.58556        -0.000005     -0.000217     -0.000530
      0.83686      1.14953      2.95990         0.000246      0.000218     -0.000630
      0.90327     -1.86633      9.83625         0.000159     -0.000225     -0.000127
      0.94404      1.48236      6.77833         0.000412      0.000474      0.000369
      1.57681     -4.92663      9.81776         0.000144     -0.000178      0.000061
      1.92064     -1.13471      7.53165        -0.000491      0.000052     -0.000279
      1.82860     -0.46315      4.84320        -0.000484      0.000467     -0.000012
     -2.11163      1.00562     12.23433        -0.000120     -0.000329      0.000090
     -5.83436     -1.31815      7.22507        -0.000106     -0.000100     -0.000099
     -1.66224      5.96864      7.19962         0.000203     -0.000105      0.000297
      3.42759      1.19671      3.54997         0.000025     -0.000002      0.000293
      3.75449      0.86940      6.55886         0.000239     -0.000340      0.000115
      4.56858      3.37838      6.98367        -0.000132     -0.000151     -0.000107
     -4.60447     -1.81845      8.16196        -0.000260      0.000260      0.000145
     -1.84791     -0.26492      8.21176        -0.000048     -0.000134     -0.000011
     -1.84381     -0.32850     11.34973        -0.000085     -0.000198     -0.000336
     -0.64062      5.02093      6.36284        -0.000189     -0.000127     -0.000127
     -0.55779      1.95390      6.48678         0.000608     -0.000024     -0.000045
     -0.51531      1.97676      3.32379         0.000573      0.000228     -0.000234
      0.73925     -1.95161      8.22949        -0.000292     -0.000394     -0.000152
      0.77390     -1.94805     11.44018        -0.000068     -0.000303     -0.000249
      0.93629     -5.00328      8.33135         0.000137     -0.000297      0.000157
      2.12986      0.28759      3.34249         0.000008      0.000231     -0.000081
      4.98266      1.87381      6.45790         0.000169     -0.000255      0.000085
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30336164 eV

  ML energy  without entropy=     -320.30336164  ML energy(sigma->0) =     -320.30336164

      MLFF:  cpu time      0.0137: real time      0.0154
     LOOP+:  cpu time      0.0137: real time      0.0154

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.17411150 E(eV): -.32030336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1867  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60795   -14.32674   -11.88691    -0.33278    -0.29393     0.05771
  in kB     -27.09790   -28.52924   -23.67074    -0.66268    -0.58531     0.11493
  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.   -27.098     -28.529     -23.671      -0.663      -0.585       0.115
  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)
 -----------------------------------------------------------------------------------
      2.16256      0.27532      6.58860         0.000053      0.000245      0.000038
     -4.36360      2.20550      9.08789        -0.000347      0.000226      0.000377
      0.77533     -1.51400      4.81297        -0.000403      0.000432      0.000027
     -0.17411     -1.04977      5.12147        -0.000079      0.000112      0.000065
      0.71346     -1.93529      3.79984        -0.000155      0.000150      0.000001
      1.08474     -2.29563      5.51844        -0.000096      0.000074     -0.000038
     -5.07180     -1.74156      9.71650        -0.000428      0.000065      0.000022
     -4.19908     -3.35701      7.81010         0.000155      0.000195      0.000111
     -3.33569     -0.84403      7.91549        -0.000273      0.000383      0.000240
     -1.68305      0.12155      9.79103         0.000083      0.000249     -0.000080
     -1.72129      1.33922      2.46101         0.000137      0.000141      0.000147
     -1.66021      1.06930      7.30856         0.000408     -0.000392     -0.000348
     -0.89477      1.81261      4.89014         0.000772     -0.000144     -0.000072
     -0.79387      3.51240      6.92560        -0.000199     -0.000090     -0.000124
     -0.74321     -1.38792      7.79864        -0.000420     -0.000568      0.000259
     -0.51098     -1.06656     11.91426        -0.000058     -0.000164     -0.000238
     -4.57423      1.42606      9.90286         0.000067      0.000696      0.001063
      0.76770     -3.50972      7.72587         0.000210     -0.000202     -0.000072
      0.88655      5.51722      6.58544        -0.000008     -0.000212     -0.000517
      0.83696      1.14962      2.95952         0.000235      0.000210     -0.000584
      0.90339     -1.86635      9.83621         0.000142     -0.000225     -0.000121
      0.94415      1.48244      6.77865         0.000400      0.000471      0.000326
      1.57687     -4.92669      9.81779         0.000138     -0.000173      0.000057
      1.92057     -1.13479      7.53152        -0.000492      0.000065     -0.000264
      1.82832     -0.46293      4.84319        -0.000449      0.000430     -0.000005
     -2.11165      1.00555     12.23436        -0.000116     -0.000324      0.000088
     -5.83439     -1.31816      7.22507        -0.000104     -0.000100     -0.000102
     -1.66217      5.96855      7.19975         0.000195     -0.000089      0.000279
      3.42760      1.19667      3.55007         0.000024      0.000005      0.000279
      3.75454      0.86932      6.55887         0.000235     -0.000333      0.000114
      4.56854      3.37836      6.98362        -0.000125     -0.000152     -0.000099
     -4.60451     -1.81841      8.16199        -0.000255      0.000257      0.000138
     -1.84792     -0.26492      8.21176        -0.000054     -0.000137     -0.000003
     -1.84382     -0.32850     11.34967        -0.000082     -0.000200     -0.000326
     -0.64062      5.02090      6.36283        -0.000191     -0.000122     -0.000125
     -0.55765      1.95386      6.48682         0.000583     -0.000013     -0.000054
     -0.51519      1.97677      3.32372         0.000546      0.000227     -0.000217
      0.73924     -1.95167      8.22947        -0.000294     -0.000385     -0.000146
      0.77391     -1.94807     11.44013        -0.000072     -0.000302     -0.000245
      0.93630     -5.00334      8.33140         0.000136     -0.000282      0.000147
      2.12984      0.28763      3.34245         0.000015      0.000226     -0.000079
      4.98268      1.87378      6.45792         0.000167     -0.000249      0.000082
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30336483 eV

  ML energy  without entropy=     -320.30336483  ML energy(sigma->0) =     -320.30336483

      MLFF:  cpu time      0.0125: real time      0.0130
     LOOP+:  cpu time      0.0125: real time      0.0130

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.17561566 E(eV): -.32030336E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1868  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60817   -14.32665   -11.88752    -0.33397    -0.29399     0.05800
  in kB     -27.09834   -28.52907   -23.67197    -0.66503    -0.58543     0.11549
  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.   -27.098     -28.529     -23.672      -0.665      -0.585       0.115
  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)
 -----------------------------------------------------------------------------------
      2.16257      0.27533      6.58863         0.000052      0.000244      0.000032
     -4.36383      2.20554      9.08803        -0.000327      0.000221      0.000370
      0.77495     -1.51366      4.81297        -0.000369      0.000407      0.000026
     -0.17441     -1.04937      5.12160        -0.000069      0.000101      0.000062
      0.71294     -1.93486      3.79980        -0.000142      0.000141      0.000000
      1.08434     -2.29541      5.51833        -0.000085      0.000069     -0.000033
     -5.07189     -1.74152      9.71652        -0.000421      0.000060      0.000017
     -4.19907     -3.35696      7.81014         0.000156      0.000191      0.000106
     -3.33574     -0.84396      7.91554        -0.000268      0.000381      0.000237
     -1.68307      0.12166      9.79100         0.000085      0.000234     -0.000077
     -1.72130      1.33927      2.46111         0.000140      0.000135      0.000134
     -1.66015      1.06920      7.30843         0.000405     -0.000381     -0.000334
     -0.89435      1.81245      4.89013         0.000719     -0.000124     -0.000070
     -0.79390      3.51235      6.92554        -0.000198     -0.000083     -0.000118
     -0.74327     -1.38801      7.79873        -0.000416     -0.000564      0.000248
     -0.51099     -1.06657     11.91416        -0.000061     -0.000165     -0.000225
     -4.57427      1.42615      9.90308         0.000076      0.000693      0.001042
      0.76769     -3.50979      7.72588         0.000213     -0.000196     -0.000074
      0.88657      5.51716      6.58532        -0.000010     -0.000208     -0.000504
      0.83706      1.14971      2.95915         0.000224      0.000202     -0.000538
      0.90351     -1.86637      9.83617         0.000125     -0.000225     -0.000115
      0.94427      1.48252      6.77896         0.000387      0.000467      0.000283
      1.57693     -4.92675      9.81782         0.000132     -0.000167      0.000053
      1.92051     -1.13486      7.53138        -0.000492      0.000077     -0.000249
      1.82804     -0.46271      4.84318        -0.000414      0.000395      0.000001
     -2.11167      1.00548     12.23439        -0.000111     -0.000319      0.000085
     -5.83442     -1.31817      7.22508        -0.000101     -0.000099     -0.000104
     -1.66211      5.96846      7.19987         0.000186     -0.000074      0.000262
      3.42762      1.19663      3.55017         0.000024      0.000013      0.000266
      3.75460      0.86923      6.55888         0.000231     -0.000326      0.000113
      4.56850      3.37833      6.98357        -0.000119     -0.000152     -0.000091
     -4.60455     -1.81837      8.16202        -0.000250      0.000252      0.000130
     -1.84793     -0.26493      8.21175        -0.000060     -0.000140      0.000005
     -1.84383     -0.32851     11.34961        -0.000079     -0.000202     -0.000316
     -0.64063      5.02087      6.36282        -0.000193     -0.000117     -0.000123
     -0.55752      1.95382      6.48685         0.000559     -0.000003     -0.000062
     -0.51506      1.97678      3.32366         0.000520      0.000226     -0.000200
      0.73923     -1.95173      8.22944        -0.000295     -0.000375     -0.000141
      0.77392     -1.94810     11.44009        -0.000076     -0.000301     -0.000241
      0.93632     -5.00339      8.33144         0.000136     -0.000266      0.000137
      2.12983      0.28767      3.34241         0.000022      0.000221     -0.000076
      4.98269      1.87375      6.45794         0.000165     -0.000243      0.000078
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30336787 eV

  ML energy  without entropy=     -320.30336787  ML energy(sigma->0) =     -320.30336787

      MLFF:  cpu time      0.0111: real time      0.0117
     LOOP+:  cpu time      0.0111: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.17711958 E(eV): -.32030337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1869  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60840   -14.32658   -11.88814    -0.33515    -0.29403     0.05829
  in kB     -27.09879   -28.52894   -23.67320    -0.66739    -0.58552     0.11608
  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.   -27.099     -28.529     -23.673      -0.668      -0.586       0.116
  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)
 -----------------------------------------------------------------------------------
      2.16258      0.27535      6.58867         0.000050      0.000242      0.000026
     -4.36405      2.20558      9.08817        -0.000310      0.000206      0.000374
      0.77457     -1.51333      4.81297        -0.000335      0.000382      0.000027
     -0.17472     -1.04897      5.12173        -0.000061      0.000091      0.000060
      0.71243     -1.93443      3.79976        -0.000129      0.000130     -0.000002
      1.08394     -2.29518      5.51823        -0.000074      0.000064     -0.000029
     -1.09755      5.14229      4.81529        -0.000413      0.000055      0.000011
     -4.19906     -3.35691      7.81018         0.000156      0.000189      0.000101
     -3.33579     -0.84390      7.91560        -0.000264      0.000378      0.000233
     -1.68309      0.12176      9.79097         0.000087      0.000220     -0.000073
     -1.72130      1.33931      2.46120         0.000143      0.000129      0.000120
     -1.66010      1.06910      7.30829         0.000402     -0.000370     -0.000319
     -0.89393      1.81230      4.89011         0.000666     -0.000104     -0.000069
     -0.79393      3.51231      6.92547        -0.000198     -0.000074     -0.000111
     -0.74333     -1.38811      7.79883        -0.000411     -0.000560      0.000238
     -0.51099     -1.06659     11.91406        -0.000064     -0.000166     -0.000211
     -4.57431      1.42623      9.90330         0.000087      0.000700      0.001010
      0.76768     -3.50986      7.72590         0.000217     -0.000190     -0.000076
      0.88658      5.51711      6.58520        -0.000011     -0.000203     -0.000491
      0.83716      1.14980      2.95878         0.000213      0.000194     -0.000492
      0.90362     -1.86639      9.83613         0.000108     -0.000225     -0.000109
      0.94438      1.48260      6.77928         0.000375      0.000463      0.000240
      1.57699     -4.92681      9.81785         0.000126     -0.000162      0.000050
      1.92045     -1.13494      7.53125        -0.000492      0.000090     -0.000234
      1.82777     -0.46248      4.84317        -0.000378      0.000362      0.000007
     -2.11169      1.00541     12.23441        -0.000106     -0.000315      0.000081
     -5.83445     -1.31818      7.22508        -0.000097     -0.000099     -0.000105
     -1.66204      5.96837      7.20000         0.000178     -0.000059      0.000243
      3.42764      1.19658      3.55028         0.000023      0.000021      0.000253
      3.75465      0.86915      6.55889         0.000226     -0.000319      0.000112
      4.56846      3.37831      6.98351        -0.000112     -0.000152     -0.000083
     -4.60459     -1.81833      8.16205        -0.000245      0.000247      0.000122
     -1.84794     -0.26493      8.21174        -0.000065     -0.000142      0.000012
     -1.84384     -0.32852     11.34955        -0.000075     -0.000204     -0.000305
     -0.64064      5.02084      6.36281        -0.000196     -0.000113     -0.000119
     -0.55739      1.95378      6.48688         0.000534      0.000005     -0.000070
     -0.51494      1.97679      3.32359         0.000494      0.000223     -0.000182
      0.73922     -1.95179      8.22942        -0.000297     -0.000365     -0.000136
      0.77392     -1.94812     11.44004        -0.000081     -0.000300     -0.000236
      0.93634     -5.00345      8.33148         0.000135     -0.000250      0.000127
      2.12982      0.28771      3.34236         0.000029      0.000215     -0.000072
      4.98271      1.87372      6.45796         0.000163     -0.000237      0.000075
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30337073 eV

  ML energy  without entropy=     -320.30337073  ML energy(sigma->0) =     -320.30337073

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.17862325 E(eV): -.32030337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1870  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60862   -14.32652   -11.88876    -0.33633    -0.29407     0.05859
  in kB     -27.09924   -28.52881   -23.67443    -0.66975    -0.58559     0.11668
  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.   -27.099     -28.529     -23.674      -0.670      -0.586       0.117
  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)
 -----------------------------------------------------------------------------------
      2.16259      0.27537      6.58870         0.000049      0.000241      0.000021
     -4.36428      2.20562      9.08830        -0.000292      0.000190      0.000379
      0.77419     -1.51300      4.81296        -0.000300      0.000353      0.000029
     -0.17502     -1.04856      5.12185        -0.000054      0.000083      0.000058
      0.71192     -1.93401      3.79973        -0.000116      0.000120     -0.000004
      1.08355     -2.29495      5.51812        -0.000063      0.000060     -0.000025
     -1.09765      5.14233      4.81531        -0.000406      0.000050      0.000005
     -4.19905     -3.35685      7.81021         0.000156      0.000188      0.000097
     -3.33584     -0.84383      7.91565        -0.000260      0.000374      0.000229
     -1.68310      0.12187      9.79095         0.000089      0.000206     -0.000069
     -1.72130      1.33935      2.46129         0.000145      0.000123      0.000106
     -1.66004      1.06901      7.30816         0.000399     -0.000359     -0.000304
     -0.89351      1.81214      4.89009         0.000613     -0.000084     -0.000069
     -0.79396      3.51226      6.92541        -0.000198     -0.000064     -0.000105
     -0.74339     -1.38820      7.79892        -0.000407     -0.000556      0.000229
     -0.51099     -1.06661     11.91396        -0.000067     -0.000167     -0.000198
     -4.57435      1.42632      9.90353         0.000099      0.000707      0.000977
      0.76767     -3.50993      7.72591         0.000220     -0.000184     -0.000079
      0.88660      5.51705      6.58507        -0.000012     -0.000198     -0.000477
      0.83727      1.14988      2.95840         0.000203      0.000186     -0.000446
      0.90374     -1.86641      9.83609         0.000091     -0.000225     -0.000103
      0.94450      1.48268      6.77960         0.000364      0.000457      0.000196
      1.57704     -4.92687      9.81788         0.000121     -0.000156      0.000047
      1.92038     -1.13502      7.53112        -0.000492      0.000103     -0.000219
      1.82749     -0.46226      4.84316        -0.000340      0.000331      0.000011
     -2.11171      1.00534     12.23444        -0.000100     -0.000311      0.000077
     -5.83448     -1.31819      7.22508        -0.000092     -0.000098     -0.000106
     -1.66198      5.96828      7.20013         0.000169     -0.000045      0.000225
      3.42766      1.19654      3.55038         0.000022      0.000029      0.000240
      3.75471      0.86906      6.55891         0.000221     -0.000312      0.000112
      4.56841      3.37829      6.98346        -0.000104     -0.000152     -0.000076
     -4.60462     -1.81829      8.16209        -0.000241      0.000241      0.000113
     -1.84795     -0.26493      8.21174        -0.000068     -0.000143      0.000019
     -1.84385     -0.32852     11.34949        -0.000070     -0.000205     -0.000293
     -0.64064      5.02080      6.36280        -0.000199     -0.000109     -0.000116
     -0.55725      1.95374      6.48691         0.000510      0.000012     -0.000077
     -0.51481      1.97681      3.32352         0.000467      0.000221     -0.000163
      0.73921     -1.95185      8.22939        -0.000300     -0.000354     -0.000131
      0.77393     -1.94814     11.43999        -0.000087     -0.000298     -0.000231
      0.93636     -5.00350      8.33153         0.000135     -0.000235      0.000117
      2.12980      0.28775      3.34232         0.000035      0.000210     -0.000066
      4.98273      1.87369      6.45798         0.000160     -0.000232      0.000071
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30337343 eV

  ML energy  without entropy=     -320.30337343  ML energy(sigma->0) =     -320.30337343

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.18012667 E(eV): -.32030337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1871  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60885   -14.32646   -11.88939    -0.33751    -0.29411     0.05889
  in kB     -27.09970   -28.52869   -23.67569    -0.67210    -0.58568     0.11726
  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.   -27.099     -28.529     -23.676      -0.672      -0.586       0.117
  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)
 -----------------------------------------------------------------------------------
      2.16260      0.27539      6.58873         0.000047      0.000240      0.000016
     -4.36451      2.20567      9.08844        -0.000273      0.000183      0.000374
      0.77380     -1.51267      4.81296        -0.000264      0.000320      0.000031
     -0.17533     -1.04816      5.12198        -0.000048      0.000075      0.000056
      0.71140     -1.93358      3.79969        -0.000105      0.000110     -0.000009
      1.08315     -2.29472      5.51802        -0.000053      0.000057     -0.000023
     -1.09775      5.14237      4.81533        -0.000398      0.000045     -0.000001
     -4.19904     -3.35680      7.81025         0.000156      0.000189      0.000093
     -3.33589     -0.84377      7.91571        -0.000258      0.000369      0.000225
     -1.68312      0.12198      9.79092         0.000090      0.000192     -0.000065
     -1.72131      1.33940      2.46139         0.000147      0.000118      0.000092
     -1.65999      1.06891      7.30803         0.000395     -0.000348     -0.000289
     -0.89309      1.81199      4.89007         0.000560     -0.000064     -0.000069
     -0.79399      3.51221      6.92534        -0.000198     -0.000054     -0.000098
     -0.74345     -1.38830      7.79901        -0.000403     -0.000551      0.000220
     -0.51100     -1.06663     11.91385        -0.000069     -0.000169     -0.000185
     -4.57439      1.42641      9.90375         0.000108      0.000705      0.000954
      0.76767     -3.51000      7.72593         0.000223     -0.000177     -0.000082
      0.88662      5.51700      6.58495        -0.000012     -0.000193     -0.000460
      0.83737      1.14997      2.95803         0.000193      0.000178     -0.000400
      0.90386     -1.86643      9.83605         0.000074     -0.000224     -0.000098
      0.94461      1.48276      6.77991         0.000353      0.000451      0.000153
      1.57710     -4.92692      9.81791         0.000115     -0.000149      0.000044
      1.92032     -1.13510      7.53099        -0.000490      0.000116     -0.000204
      1.82721     -0.46204      4.84315        -0.000301      0.000303      0.000013
     -2.11174      1.00527     12.23447        -0.000095     -0.000307      0.000073
     -5.83451     -1.31820      7.22509        -0.000087     -0.000098     -0.000107
     -1.66191      5.96819      7.20026         0.000160     -0.000031      0.000205
      3.42768      1.19649      3.55049         0.000021      0.000036      0.000227
      3.75477      0.86897      6.55892         0.000216     -0.000305      0.000111
      4.56837      3.37827      6.98340        -0.000097     -0.000151     -0.000068
     -4.60466     -1.81825      8.16212        -0.000236      0.000235      0.000104
     -1.84796     -0.26494      8.21173        -0.000069     -0.000144      0.000023
     -1.84386     -0.32853     11.34944        -0.000066     -0.000205     -0.000280
     -0.64065      5.02077      6.36279        -0.000202     -0.000104     -0.000113
     -0.55712      1.95370      6.48694         0.000484      0.000019     -0.000083
     -0.51468      1.97682      3.32346         0.000442      0.000218     -0.000145
      0.73920     -1.95191      8.22937        -0.000303     -0.000342     -0.000127
      0.77393     -1.94817     11.43994        -0.000092     -0.000296     -0.000223
      0.93637     -5.00356      8.33157         0.000135     -0.000220      0.000107
      2.12979      0.28779      3.34227         0.000041      0.000203     -0.000057
      4.98275      1.87365      6.45800         0.000158     -0.000227      0.000068
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30337596 eV

  ML energy  without entropy=     -320.30337596  ML energy(sigma->0) =     -320.30337596

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.18162985 E(eV): -.32030338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1872  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60908   -14.32639   -11.89000    -0.33870    -0.29417     0.05920
  in kB     -27.10015   -28.52856   -23.67689    -0.67446    -0.58579     0.11788
  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.   -27.100     -28.528     -23.677      -0.675      -0.586       0.118
  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)
 -----------------------------------------------------------------------------------
      2.16261      0.27541      6.58876         0.000044      0.000239      0.000011
     -4.36474      2.20571      9.08858        -0.000250      0.000189      0.000355
      0.77342     -1.51234      4.81296        -0.000228      0.000284      0.000031
     -0.17563     -1.04776      5.12211        -0.000043      0.000068      0.000054
      0.71089     -1.93315      3.79965        -0.000092      0.000100     -0.000007
      1.08275     -2.29450      5.51791        -0.000043      0.000053     -0.000021
     -1.09785      5.14241      4.81535        -0.000390      0.000040     -0.000006
     -4.19903     -3.35674      7.81029         0.000155      0.000189      0.000089
     -3.33595     -0.84370      7.91576        -0.000257      0.000364      0.000221
     -1.68313      0.12209      9.79089         0.000092      0.000178     -0.000061
     -1.72131      1.33944      2.46148         0.000149      0.000112      0.000078
     -1.65993      1.06881      7.30789         0.000392     -0.000339     -0.000273
     -0.89267      1.81184      4.89006         0.000507     -0.000045     -0.000068
     -0.79402      3.51217      6.92528        -0.000198     -0.000044     -0.000091
     -0.74352     -1.38840      7.79910        -0.000399     -0.000546      0.000211
     -0.51100     -1.06665     11.91375        -0.000071     -0.000171     -0.000173
     -4.57443      1.42649      9.90398         0.000113      0.000690      0.000944
      0.76766     -3.51007      7.72594         0.000227     -0.000170     -0.000085
      0.88664      5.51694      6.58482        -0.000013     -0.000188     -0.000447
      0.83747      1.15006      2.95766         0.000182      0.000170     -0.000355
      0.90397     -1.86645      9.83601         0.000057     -0.000224     -0.000095
      0.94473      1.48284      6.78022         0.000344      0.000445      0.000110
      1.57716     -4.92698      9.81794         0.000110     -0.000143      0.000041
      1.92025     -1.13517      7.53085        -0.000489      0.000129     -0.000188
      1.82693     -0.46182      4.84314        -0.000261      0.000278      0.000013
     -2.11176      1.00519     12.23450        -0.000089     -0.000302      0.000070
     -5.83454     -1.31820      7.22509        -0.000083     -0.000098     -0.000108
     -1.66185      5.96811      7.20038         0.000151     -0.000018      0.000186
      3.42770      1.19645      3.55060         0.000020      0.000044      0.000214
      3.75482      0.86889      6.55893         0.000211     -0.000298      0.000110
      4.56833      3.37825      6.98335        -0.000090     -0.000149     -0.000060
     -4.60470     -1.81821      8.16215        -0.000231      0.000228      0.000094
     -1.84797     -0.26494      8.21173        -0.000068     -0.000145      0.000026
     -1.84387     -0.32854     11.34938        -0.000061     -0.000206     -0.000267
     -0.64066      5.02074      6.36278        -0.000204     -0.000098     -0.000112
     -0.55698      1.95366      6.48697         0.000458      0.000025     -0.000089
     -0.51456      1.97684      3.32339         0.000416      0.000215     -0.000128
      0.73919     -1.95197      8.22934        -0.000306     -0.000330     -0.000123
      0.77394     -1.94819     11.43989        -0.000098     -0.000294     -0.000214
      0.93639     -5.00361      8.33161         0.000135     -0.000207      0.000097
      2.12977      0.28783      3.34223         0.000045      0.000197     -0.000047
      4.98277      1.87362      6.45802         0.000156     -0.000223      0.000064
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30337832 eV

  ML energy  without entropy=     -320.30337832  ML energy(sigma->0) =     -320.30337832

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.18313279 E(eV): -.32030338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1873  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60931   -14.32633   -11.89059    -0.33988    -0.29423     0.05951
  in kB     -27.10060   -28.52843   -23.67808    -0.67681    -0.58590     0.11850
  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.   -27.100     -28.528     -23.678      -0.677      -0.586       0.118
  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)
 -----------------------------------------------------------------------------------
      2.16263      0.27543      6.58880         0.000042      0.000238      0.000005
     -4.36497      2.20575      9.08872        -0.000225      0.000201      0.000331
      0.77304     -1.51201      4.81296        -0.000193      0.000247      0.000028
     -0.17594     -1.04737      5.12223        -0.000037      0.000061      0.000051
      0.71038     -1.93272      3.79961        -0.000080      0.000092     -0.000002
      1.08236     -2.29427      5.51781        -0.000034      0.000049     -0.000020
     -1.09795      5.14245      4.81536        -0.000382      0.000035     -0.000010
     -4.19902     -3.35669      7.81032         0.000154      0.000188      0.000085
     -3.33600     -0.84363      7.91582        -0.000256      0.000359      0.000216
     -1.68315      0.12220      9.79086         0.000093      0.000164     -0.000057
     -1.72131      1.33949      2.46157         0.000151      0.000106      0.000064
     -1.65987      1.06871      7.30776         0.000389     -0.000329     -0.000256
     -0.89225      1.81168      4.89004         0.000453     -0.000025     -0.000067
     -0.79405      3.51212      6.92521        -0.000199     -0.000036     -0.000084
     -0.74358     -1.38849      7.79919        -0.000397     -0.000540      0.000202
     -0.51101     -1.06667     11.91365        -0.000072     -0.000174     -0.000160
     -4.57447      1.42658      9.90421         0.000117      0.000669      0.000939
      0.76766     -3.51014      7.72595         0.000230     -0.000161     -0.000088
      0.88665      5.51689      6.58470        -0.000015     -0.000184     -0.000433
      0.83757      1.15015      2.95728         0.000172      0.000162     -0.000308
      0.90409     -1.86647      9.83597         0.000041     -0.000223     -0.000092
      0.94485      1.48293      6.78054         0.000335      0.000438      0.000068
      1.57722     -4.92704      9.81797         0.000105     -0.000136      0.000038
      1.92018     -1.13525      7.53072        -0.000487      0.000142     -0.000173
      1.82665     -0.46160      4.84313        -0.000220      0.000256      0.000011
     -2.11178      1.00512     12.23452        -0.000084     -0.000296      0.000067
     -5.83457     -1.31821      7.22509        -0.000080     -0.000098     -0.000110
     -1.66178      5.96802      7.20051         0.000142     -0.000006      0.000166
      3.42772      1.19641      3.55070         0.000018      0.000052      0.000201
      3.75488      0.86880      6.55894         0.000206     -0.000291      0.000110
      4.56829      3.37822      6.98330        -0.000082     -0.000147     -0.000053
     -4.60474     -1.81817      8.16219        -0.000226      0.000221      0.000085
     -1.84798     -0.26494      8.21172        -0.000065     -0.000145      0.000027
     -1.84388     -0.32855     11.34932        -0.000057     -0.000207     -0.000253
     -0.64066      5.02071      6.36278        -0.000206     -0.000090     -0.000112
     -0.55685      1.95362      6.48700         0.000432      0.000031     -0.000095
     -0.51443      1.97685      3.32333         0.000391      0.000214     -0.000112
      0.73917     -1.95203      8.22931        -0.000309     -0.000318     -0.000119
      0.77395     -1.94822     11.43984        -0.000103     -0.000291     -0.000203
      0.93641     -5.00367      8.33166         0.000136     -0.000195      0.000087
      2.12976      0.28787      3.34219         0.000050      0.000190     -0.000034
      4.98279      1.87359      6.45804         0.000153     -0.000219      0.000060
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30338052 eV

  ML energy  without entropy=     -320.30338052  ML energy(sigma->0) =     -320.30338052

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.18463550 E(eV): -.32030338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1874  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60954   -14.32628   -11.89119    -0.34107    -0.29428     0.05983
  in kB     -27.10107   -28.52833   -23.67927    -0.67917    -0.58601     0.11915
  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.   -27.101     -28.528     -23.679      -0.679      -0.586       0.119
  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)
 -----------------------------------------------------------------------------------
      2.16264      0.27545      6.58883         0.000040      0.000237     -0.000000
     -4.36519      2.20580      9.08886        -0.000203      0.000206      0.000313
      0.77266     -1.51168      4.81295        -0.000160      0.000212      0.000025
     -0.17624     -1.04697      5.12236        -0.000029      0.000053      0.000047
      0.70987     -1.93230      3.79958        -0.000068      0.000083      0.000004
      1.08196     -2.29404      5.51770        -0.000024      0.000043     -0.000018
     -1.09805      5.14249      4.81538        -0.000373      0.000030     -0.000013
     -4.19901     -3.35663      7.81036         0.000153      0.000185      0.000081
     -3.33605     -0.84357      7.91587        -0.000256      0.000353      0.000212
     -1.68316      0.12230      9.79083         0.000094      0.000150     -0.000053
     -1.72131      1.33953      2.46167         0.000153      0.000100      0.000050
     -1.65981      1.06860      7.30762         0.000385     -0.000320     -0.000238
     -0.89183      1.81153      4.89002         0.000400     -0.000006     -0.000065
     -0.79408      3.51208      6.92515        -0.000199     -0.000031     -0.000076
     -0.74364     -1.38859      7.79928        -0.000395     -0.000532      0.000194
     -0.51101     -1.06669     11.91355        -0.000073     -0.000177     -0.000148
     -4.57451      1.42668      9.90444         0.000123      0.000653      0.000927
      0.76766     -3.51021      7.72597         0.000233     -0.000152     -0.000092
      0.88667      5.51683      6.58457        -0.000018     -0.000180     -0.000419
      0.83768      1.15023      2.95691         0.000162      0.000153     -0.000262
      0.90421     -1.86649      9.83593         0.000025     -0.000222     -0.000090
      0.94496      1.48301      6.78085         0.000326      0.000430      0.000025
      1.57728     -4.92710      9.81800         0.000100     -0.000129      0.000036
      1.92011     -1.13532      7.53059        -0.000484      0.000155     -0.000157
      1.82638     -0.46137      4.84312        -0.000178      0.000236      0.000008
     -2.11181      1.00505     12.23455        -0.000080     -0.000289      0.000064
     -5.83460     -1.31822      7.22510        -0.000078     -0.000098     -0.000112
     -1.66172      5.96793      7.20064         0.000132      0.000006      0.000146
      3.42773      1.19636      3.55081         0.000017      0.000060      0.000188
      3.75494      0.86871      6.55895         0.000200     -0.000284      0.000109
      4.56825      3.37820      6.98324        -0.000075     -0.000145     -0.000045
     -4.60478     -1.81812      8.16222        -0.000221      0.000214      0.000075
     -1.84799     -0.26495      8.21171        -0.000061     -0.000145      0.000026
     -1.84390     -0.32856     11.34926        -0.000054     -0.000207     -0.000239
     -0.64067      5.02067      6.36277        -0.000207     -0.000081     -0.000113
     -0.55671      1.95358      6.48703         0.000404      0.000037     -0.000100
     -0.51431      1.97686      3.32326         0.000365      0.000213     -0.000097
      0.73916     -1.95209      8.22929        -0.000312     -0.000306     -0.000115
      0.77395     -1.94825     11.43979        -0.000108     -0.000288     -0.000190
      0.93643     -5.00372      8.33170         0.000138     -0.000186      0.000077
      2.12975      0.28791      3.34214         0.000054      0.000182     -0.000020
      4.98281      1.87355      6.45806         0.000150     -0.000216      0.000056
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30338255 eV

  ML energy  without entropy=     -320.30338255  ML energy(sigma->0) =     -320.30338255

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.18613798 E(eV): -.32030338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1875  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.60978   -14.32624   -11.89180    -0.34226    -0.29432     0.06017
  in kB     -27.10155   -28.52825   -23.68048    -0.68155    -0.58610     0.11981
  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.   -27.101     -28.528     -23.680      -0.682      -0.586       0.120
  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)
 -----------------------------------------------------------------------------------
      2.16265      0.27547      6.58886         0.000039      0.000236     -0.000006
     -4.36542      2.20584      9.08900        -0.000183      0.000200      0.000307
      0.77228     -1.51135      4.81295        -0.000128      0.000180      0.000025
     -0.17654     -1.04657      5.12249        -0.000020      0.000044      0.000043
      0.70936     -1.93187      3.79954        -0.000057      0.000073      0.000007
      1.08157     -2.29382      5.51759        -0.000014      0.000036     -0.000016
     -1.09815      5.14253      4.81540        -0.000364      0.000024     -0.000014
     -4.19900     -3.35658      7.81040         0.000152      0.000180      0.000078
     -3.33611     -0.84350      7.91593        -0.000254      0.000348      0.000207
     -1.68318      0.12241      9.79080         0.000096      0.000137     -0.000049
     -1.72131      1.33957      2.46176         0.000156      0.000095      0.000037
     -1.65976      1.06850      7.30749         0.000382     -0.000312     -0.000221
     -0.89140      1.81138      4.89001         0.000346      0.000013     -0.000061
     -0.79411      3.51203      6.92508        -0.000199     -0.000027     -0.000068
     -0.74371     -1.38869      7.79938        -0.000394     -0.000524      0.000186
     -0.51101     -1.06671     11.91344        -0.000073     -0.000180     -0.000136
     -4.57455      1.42677      9.90467         0.000131      0.000650      0.000903
      0.76765     -3.51028      7.72598         0.000235     -0.000142     -0.000096
      0.88669      5.51678      6.58444        -0.000020     -0.000175     -0.000405
      0.83778      1.15032      2.95654         0.000151      0.000145     -0.000216
      0.90432     -1.86652      9.83589         0.000009     -0.000221     -0.000088
      0.94508      1.48309      6.78116         0.000316      0.000423     -0.000017
      1.57734     -4.92716      9.81802         0.000095     -0.000121      0.000033
      1.92004     -1.13540      7.53045        -0.000481      0.000168     -0.000141
      1.82610     -0.46115      4.84311        -0.000137      0.000216      0.000003
     -2.11183      1.00497     12.23458        -0.000076     -0.000281      0.000063
     -5.83463     -1.31823      7.22510        -0.000077     -0.000098     -0.000115
     -1.66165      5.96784      7.20077         0.000122      0.000019      0.000126
      3.42775      1.19632      3.55091         0.000015      0.000067      0.000175
      3.75499      0.86862      6.55896         0.000195     -0.000276      0.000108
      4.56821      3.37818      6.98319        -0.000068     -0.000142     -0.000038
     -4.60482     -1.81808      8.16225        -0.000217      0.000206      0.000066
     -1.84799     -0.26495      8.21171        -0.000057     -0.000146      0.000024
     -1.84391     -0.32857     11.34920        -0.000050     -0.000208     -0.000225
     -0.64068      5.02064      6.36276        -0.000207     -0.000071     -0.000116
     -0.55658      1.95354      6.48706         0.000377      0.000044     -0.000105
     -0.51418      1.97688      3.32320         0.000341      0.000214     -0.000084
      0.73915     -1.95215      8.22926        -0.000315     -0.000293     -0.000111
      0.77396     -1.94827     11.43974        -0.000112     -0.000285     -0.000175
      0.93645     -5.00378      8.33174         0.000140     -0.000177      0.000067
      2.12973      0.28795      3.34210         0.000059      0.000174     -0.000004
      4.98283      1.87352      6.45808         0.000147     -0.000214      0.000051
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30338441 eV

  ML energy  without entropy=     -320.30338441  ML energy(sigma->0) =     -320.30338441

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.18764021 E(eV): -.32030338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1876  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61003   -14.32622   -11.89241    -0.34346    -0.29436     0.06051
  in kB     -27.10203   -28.52821   -23.68169    -0.68394    -0.58617     0.12049
  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.   -27.102     -28.528     -23.682      -0.684      -0.586       0.120
  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)
 -----------------------------------------------------------------------------------
      2.16266      0.27549      6.58890         0.000037      0.000234     -0.000012
     -4.36565      2.20589      9.08914        -0.000166      0.000183      0.000311
      0.77191     -1.51102      4.81295        -0.000096      0.000152      0.000027
     -0.17685     -1.04617      5.12262        -0.000010      0.000035      0.000038
      0.70885     -1.93144      3.79950        -0.000046      0.000062      0.000007
      1.08118     -2.29359      5.51749        -0.000005      0.000028     -0.000013
     -1.09825      5.14257      4.81542        -0.000355      0.000019     -0.000015
     -4.19899     -3.35652      7.81043         0.000151      0.000172      0.000075
     -3.33616     -0.84343      7.91599        -0.000252      0.000343      0.000202
     -1.68319      0.12252      9.79077         0.000097      0.000123     -0.000045
     -1.72131      1.33962      2.46185         0.000160      0.000089      0.000025
     -1.65969      1.06840      7.30735         0.000378     -0.000303     -0.000202
     -0.89098      1.81123      4.88999         0.000292      0.000032     -0.000058
     -0.79414      3.51198      6.92502        -0.000199     -0.000025     -0.000060
     -0.74377     -1.38879      7.79947        -0.000394     -0.000515      0.000178
     -0.51102     -1.06673     11.91334        -0.000073     -0.000183     -0.000123
     -4.57458      1.42687      9.90491         0.000142      0.000656      0.000869
      0.76765     -3.51035      7.72599         0.000238     -0.000132     -0.000101
      0.88671      5.51672      6.58432        -0.000023     -0.000171     -0.000392
      0.83788      1.15041      2.95617         0.000140      0.000137     -0.000169
      0.90444     -1.86654      9.83585        -0.000007     -0.000220     -0.000086
      0.94520      1.48318      6.78147         0.000306      0.000416     -0.000059
      1.57739     -4.92722      9.81805         0.000090     -0.000114      0.000029
      1.91997     -1.13547      7.53032        -0.000478      0.000180     -0.000125
      1.82582     -0.46093      4.84311        -0.000097      0.000197     -0.000002
     -2.11185      1.00490     12.23461        -0.000071     -0.000272      0.000061
     -5.83466     -1.31824      7.22510        -0.000077     -0.000098     -0.000119
     -1.66159      5.96775      7.20089         0.000111      0.000031      0.000107
      3.42777      1.19628      3.55102         0.000013      0.000075      0.000162
      3.75505      0.86853      6.55898         0.000190     -0.000267      0.000108
      4.56816      3.37815      6.98313        -0.000060     -0.000139     -0.000031
     -4.60486     -1.81804      8.16228        -0.000212      0.000199      0.000057
     -1.84800     -0.26496      8.21170        -0.000052     -0.000146      0.000022
     -1.84392     -0.32858     11.34914        -0.000048     -0.000209     -0.000210
     -0.64069      5.02061      6.36275        -0.000207     -0.000059     -0.000121
     -0.55644      1.95350      6.48709         0.000349      0.000052     -0.000111
     -0.51405      1.97690      3.32313         0.000316      0.000216     -0.000073
      0.73913     -1.95221      8.22923        -0.000318     -0.000281     -0.000107
      0.77396     -1.94830     11.43969        -0.000115     -0.000282     -0.000160
      0.93647     -5.00383      8.33179         0.000142     -0.000170      0.000057
      2.12972      0.28799      3.34206         0.000063      0.000165      0.000011
      4.98285      1.87349      6.45810         0.000143     -0.000211      0.000047
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30338610 eV

  ML energy  without entropy=     -320.30338610  ML energy(sigma->0) =     -320.30338610

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.18914220 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1877  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61027   -14.32621   -11.89301    -0.34466    -0.29440     0.06085
  in kB     -27.10253   -28.52818   -23.68289    -0.68634    -0.58624     0.12117
  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.   -27.102     -28.528     -23.683      -0.686      -0.586       0.121
  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)
 -----------------------------------------------------------------------------------
      2.16267      0.27551      6.58893         0.000037      0.000233     -0.000019
     -4.36588      2.20593      9.08929        -0.000148      0.000167      0.000314
      0.77153     -1.51069      4.81295        -0.000060      0.000125      0.000032
     -0.17715     -1.04577      5.12275        -0.000000      0.000026      0.000033
      0.70834     -1.93101      3.79947        -0.000036      0.000050      0.000005
      1.08079     -2.29337      5.51738         0.000004      0.000020     -0.000011
     -1.09836      5.14261      4.81544        -0.000346      0.000013     -0.000015
     -4.19898     -3.35646      7.81047         0.000149      0.000163      0.000072
     -3.33621     -0.84336      7.91604        -0.000248      0.000339      0.000197
     -1.68321      0.12263      9.79074         0.000098      0.000110     -0.000041
     -1.72131      1.33966      2.46194         0.000164      0.000084      0.000013
     -1.65963      1.06830      7.30722         0.000375     -0.000294     -0.000184
     -0.89056      1.81108      4.88997         0.000238      0.000050     -0.000053
     -0.79418      3.51194      6.92495        -0.000199     -0.000024     -0.000051
     -0.74384     -1.38890      7.79956        -0.000394     -0.000506      0.000170
     -0.51102     -1.06675     11.91324        -0.000073     -0.000186     -0.000111
     -4.57462      1.42696      9.90515         0.000153      0.000661      0.000835
      0.76765     -3.51043      7.72600         0.000242     -0.000121     -0.000106
      0.88672      5.51666      6.58419        -0.000027     -0.000167     -0.000378
      0.83798      1.15050      2.95580         0.000129      0.000129     -0.000123
      0.90456     -1.86656      9.83581        -0.000023     -0.000219     -0.000083
      0.94532      1.48327      6.78178         0.000295      0.000409     -0.000101
      1.57745     -4.92728      9.81808         0.000085     -0.000106      0.000026
      1.91990     -1.13555      7.53019        -0.000474      0.000193     -0.000108
      1.82555     -0.46071      4.84310        -0.000058      0.000176     -0.000007
     -2.11188      1.00482     12.23463        -0.000067     -0.000262      0.000060
     -5.83469     -1.31826      7.22510        -0.000077     -0.000097     -0.000123
     -1.66152      5.96767      7.20102         0.000100      0.000044      0.000089
      3.42779      1.19624      3.55112         0.000012      0.000082      0.000149
      3.75511      0.86844      6.55899         0.000185     -0.000259      0.000108
      4.56812      3.37813      6.98308        -0.000053     -0.000137     -0.000024
     -4.60490     -1.81800      8.16232        -0.000208      0.000191      0.000049
     -1.84801     -0.26496      8.21170        -0.000048     -0.000147      0.000019
     -1.84393     -0.32859     11.34908        -0.000046     -0.000210     -0.000196
     -0.64070      5.02058      6.36274        -0.000207     -0.000047     -0.000126
     -0.55631      1.95346      6.48712         0.000321      0.000061     -0.000116
     -0.51392      1.97691      3.32307         0.000292      0.000218     -0.000062
      0.73912     -1.95227      8.22921        -0.000321     -0.000268     -0.000104
      0.77397     -1.94832     11.43964        -0.000117     -0.000278     -0.000145
      0.93649     -5.00389      8.33183         0.000143     -0.000163      0.000048
      2.12971      0.28803      3.34201         0.000068      0.000156      0.000027
      4.98287      1.87345      6.45812         0.000139     -0.000209      0.000042
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30338763 eV

  ML energy  without entropy=     -320.30338763  ML energy(sigma->0) =     -320.30338763

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.19064395 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1878  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61052   -14.32619   -11.89360    -0.34587    -0.29444     0.06120
  in kB     -27.10302   -28.52816   -23.68407    -0.68874    -0.58633     0.12186
  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.   -27.103     -28.528     -23.684      -0.689      -0.586       0.122
  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)
 -----------------------------------------------------------------------------------
      2.16268      0.27553      6.58896         0.000036      0.000231     -0.000026
     -4.36611      2.20598      9.08943        -0.000128      0.000162      0.000306
      0.77115     -1.51036      4.81295        -0.000020      0.000097      0.000037
     -0.17745     -1.04538      5.12288         0.000007      0.000018      0.000029
      0.70783     -1.93059      3.79943        -0.000025      0.000038      0.000002
      1.08040     -2.29314      5.51728         0.000012      0.000014     -0.000009
     -1.09846      5.14265      4.81545        -0.000336      0.000007     -0.000016
     -4.19897     -3.35641      7.81051         0.000147      0.000152      0.000069
     -3.33627     -0.84329      7.91610        -0.000244      0.000335      0.000192
     -1.68322      0.12274      9.79071         0.000100      0.000097     -0.000037
     -1.72131      1.33971      2.46204         0.000168      0.000079      0.000001
     -1.65957      1.06819      7.30708         0.000371     -0.000285     -0.000166
     -0.89015      1.81093      4.88995         0.000185      0.000068     -0.000049
     -0.79421      3.51189      6.92489        -0.000198     -0.000023     -0.000042
     -0.74391     -1.38900      7.79965        -0.000393     -0.000498      0.000161
     -0.51103     -1.06677     11.91314        -0.000073     -0.000188     -0.000098
     -4.57466      1.42706      9.90538         0.000161      0.000655      0.000811
      0.76765     -3.51050      7.72602         0.000245     -0.000111     -0.000110
      0.88674      5.51661      6.58406        -0.000030     -0.000162     -0.000364
      0.83809      1.15059      2.95543         0.000118      0.000121     -0.000076
      0.90467     -1.86659      9.83577        -0.000039     -0.000218     -0.000079
      0.94544      1.48336      6.78209         0.000284      0.000402     -0.000143
      1.57751     -4.92734      9.81811         0.000080     -0.000098      0.000022
      1.91983     -1.13562      7.53006        -0.000470      0.000205     -0.000092
      1.82527     -0.46049      4.84309        -0.000021      0.000154     -0.000011
     -2.11190      1.00475     12.23466        -0.000063     -0.000252      0.000059
     -5.83472     -1.31827      7.22510        -0.000078     -0.000096     -0.000127
     -1.66145      5.96758      7.20115         0.000089      0.000057      0.000072
      3.42781      1.19620      3.55123         0.000011      0.000090      0.000135
      3.75517      0.86835      6.55900         0.000181     -0.000250      0.000107
      4.56808      3.37810      6.98303        -0.000046     -0.000135     -0.000017
     -4.60494     -1.81796      8.16235        -0.000204      0.000184      0.000041
     -1.84802     -0.26497      8.21169        -0.000044     -0.000148      0.000016
     -1.84394     -0.32860     11.34902        -0.000045     -0.000212     -0.000181
     -0.64070      5.02054      6.36273        -0.000206     -0.000035     -0.000131
     -0.55617      1.95342      6.48715         0.000292      0.000070     -0.000121
     -0.51380      1.97693      3.32300         0.000268      0.000220     -0.000052
      0.73911     -1.95234      8.22918        -0.000324     -0.000255     -0.000101
      0.77397     -1.94835     11.43959        -0.000118     -0.000275     -0.000131
      0.93650     -5.00395      8.33187         0.000144     -0.000156      0.000039
      2.12970      0.28807      3.34197         0.000072      0.000148      0.000041
      4.98289      1.87342      6.45814         0.000136     -0.000206      0.000037
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30338899 eV

  ML energy  without entropy=     -320.30338899  ML energy(sigma->0) =     -320.30338899

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.19214545 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1879  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61077   -14.32615   -11.89417    -0.34708    -0.29447     0.06155
  in kB     -27.10352   -28.52807   -23.68521    -0.69114    -0.58639     0.12257
  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.   -27.103     -28.528     -23.685      -0.691      -0.586       0.123
  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)
 -----------------------------------------------------------------------------------
      2.16269      0.27556      6.58899         0.000036      0.000229     -0.000034
     -4.36633      2.20603      9.08958        -0.000105      0.000168      0.000285
      0.77077     -1.51003      4.81294         0.000023      0.000068      0.000039
     -0.17775     -1.04498      5.12301         0.000012      0.000010      0.000026
      0.70732     -1.93016      3.79939        -0.000015      0.000027      0.000002
      1.08001     -2.29291      5.51717         0.000020      0.000008     -0.000007
     -1.09856      5.14269      4.81547        -0.000326      0.000002     -0.000018
     -4.19895     -3.35635      7.81055         0.000145      0.000142      0.000066
     -3.33633     -0.84321      7.91616        -0.000239      0.000330      0.000186
     -1.68323      0.12285      9.79068         0.000101      0.000083     -0.000033
     -1.72131      1.33975      2.46213         0.000172      0.000074     -0.000010
     -1.65951      1.06809      7.30695         0.000367     -0.000280     -0.000151
     -0.88973      1.81078      4.88993         0.000131      0.000086     -0.000045
     -0.79424      3.51185      6.92482        -0.000198     -0.000021     -0.000033
     -0.74398     -1.38911      7.79975        -0.000392     -0.000489      0.000153
     -0.51103     -1.06679     11.91303        -0.000074     -0.000189     -0.000085
     -4.57469      1.42716      9.90562         0.000165      0.000638      0.000800
      0.76765     -3.51057      7.72603         0.000248     -0.000102     -0.000115
      0.88676      5.51655      6.58393        -0.000033     -0.000158     -0.000349
      0.83819      1.15068      2.95506         0.000107      0.000113     -0.000028
      0.90479     -1.86661      9.83573        -0.000055     -0.000216     -0.000073
      0.94556      1.48344      6.78240         0.000271      0.000395     -0.000185
      1.57757     -4.92740      9.81814         0.000074     -0.000089      0.000018
      1.91975     -1.13569      7.52992        -0.000466      0.000217     -0.000075
      1.82500     -0.46027      4.84308         0.000014      0.000130     -0.000013
     -2.11192      1.00467     12.23469        -0.000058     -0.000243      0.000058
     -5.83475     -1.31828      7.22510        -0.000077     -0.000095     -0.000131
     -1.66139      5.96749      7.20128         0.000078      0.000071      0.000055
      3.42783      1.19615      3.55134         0.000010      0.000097      0.000122
      3.75523      0.86826      6.55902         0.000177     -0.000236      0.000111
      4.56804      3.37808      6.98297        -0.000039     -0.000135     -0.000010
     -4.60498     -1.81791      8.16238        -0.000201      0.000176      0.000034
     -1.84803     -0.26497      8.21168        -0.000041     -0.000149      0.000013
     -1.84395     -0.32861     11.34896        -0.000044     -0.000213     -0.000167
     -0.64071      5.02051      6.36272        -0.000206     -0.000024     -0.000135
     -0.55604      1.95339      6.48718         0.000264      0.000080     -0.000127
     -0.51367      1.97694      3.32294         0.000243      0.000222     -0.000042
      0.73909     -1.95240      8.22916        -0.000327     -0.000243     -0.000097
      0.77398     -1.94838     11.43954        -0.000119     -0.000272     -0.000118
      0.93652     -5.00400      8.33191         0.000144     -0.000149      0.000031
      2.12968      0.28811      3.34193         0.000077      0.000140      0.000053
      4.98291      1.87339      6.45816         0.000133     -0.000203      0.000032
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30339018 eV

  ML energy  without entropy=     -320.30339018  ML energy(sigma->0) =     -320.30339018

      MLFF:  cpu time      0.0107: real time      0.0124
     LOOP+:  cpu time      0.0107: real time      0.0124

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.19364672 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1880  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61102   -14.32615   -11.89475    -0.34829    -0.29452     0.06190
  in kB     -27.10402   -28.52807   -23.68636    -0.69357    -0.58650     0.12327
  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.   -27.104     -28.528     -23.686      -0.694      -0.586       0.123
  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)
 -----------------------------------------------------------------------------------
      2.16271      0.27558      6.58902         0.000036      0.000227     -0.000042
     -4.36656      2.20608      9.08972        -0.000080      0.000179      0.000260
      0.77040     -1.50970      4.81294         0.000067      0.000038      0.000037
     -0.17805     -1.04459      5.12314         0.000018      0.000003      0.000024
      0.70681     -1.92974      3.79936        -0.000005      0.000017      0.000004
      1.07962     -2.29269      5.51707         0.000029      0.000004     -0.000006
     -1.09867      5.14273      4.81549        -0.000316     -0.000004     -0.000022
     -4.19894     -3.35629      7.81058         0.000143      0.000133      0.000063
     -3.33638     -0.84314      7.91622        -0.000234      0.000326      0.000181
     -1.68325      0.12296      9.79065         0.000102      0.000070     -0.000029
     -1.72131      1.33980      2.46222         0.000175      0.000070     -0.000022
     -1.65944      1.06799      7.30681         0.000364     -0.000270     -0.000134
     -0.88931      1.81063      4.88992         0.000078      0.000104     -0.000042
     -0.79428      3.51180      6.92476        -0.000197     -0.000018     -0.000025
     -0.74405     -1.38921      7.79984        -0.000390     -0.000481      0.000143
     -0.51104     -1.06682     11.91293        -0.000076     -0.000190     -0.000072
     -4.57473      1.42726      9.90586         0.000168      0.000616      0.000793
      0.76765     -3.51064      7.72604         0.000251     -0.000094     -0.000120
      0.88677      5.51649      6.58380        -0.000036     -0.000152     -0.000335
      0.83829      1.15076      2.95469         0.000096      0.000105      0.000019
      0.90490     -1.86664      9.83569        -0.000071     -0.000214     -0.000067
      0.94568      1.48353      6.78270         0.000258      0.000388     -0.000226
      1.57763     -4.92746      9.81817         0.000069     -0.000081      0.000014
      1.91968     -1.13576      7.52979        -0.000461      0.000229     -0.000059
      1.82472     -0.46004      4.84307         0.000047      0.000103     -0.000013
     -2.11195      1.00459     12.23472        -0.000053     -0.000234      0.000056
     -5.83478     -1.31829      7.22510        -0.000076     -0.000093     -0.000133
     -1.66132      5.96741      7.20140         0.000067      0.000084      0.000038
      3.42785      1.19611      3.55144         0.000009      0.000104      0.000108
      3.75529      0.86817      6.55903         0.000171     -0.000227      0.000111
      4.56799      3.37805      6.98292        -0.000032     -0.000134     -0.000003
     -4.60502     -1.81787      8.16242        -0.000197      0.000168      0.000027
     -1.84804     -0.26498      8.21168        -0.000040     -0.000151      0.000012
     -1.84396     -0.32862     11.34890        -0.000043     -0.000215     -0.000153
     -0.64072      5.02048      6.36271        -0.000206     -0.000014     -0.000138
     -0.55590      1.95335      6.48721         0.000235      0.000090     -0.000133
     -0.51354      1.97696      3.32287         0.000219      0.000222     -0.000031
      0.73908     -1.95246      8.22913        -0.000330     -0.000230     -0.000094
      0.77398     -1.94841     11.43949        -0.000120     -0.000270     -0.000106
      0.93654     -5.00406      8.33196         0.000143     -0.000140      0.000022
      2.12967      0.28815      3.34189         0.000082      0.000132      0.000063
      4.98293      1.87335      6.45818         0.000131     -0.000198      0.000028
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30339120 eV

  ML energy  without entropy=     -320.30339120  ML energy(sigma->0) =     -320.30339120

      MLFF:  cpu time      0.0104: real time      0.0131
     LOOP+:  cpu time      0.0104: real time      0.0131

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.19514775 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1881  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61128   -14.32616   -11.89534    -0.34952    -0.29457     0.06226
  in kB     -27.10453   -28.52809   -23.68753    -0.69600    -0.58660     0.12399
  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.   -27.104     -28.528     -23.687      -0.696      -0.587       0.124
  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)
 -----------------------------------------------------------------------------------
      2.16272      0.27560      6.58906         0.000037      0.000225     -0.000050
     -4.36679      2.20612      9.08987        -0.000058      0.000182      0.000242
      0.77002     -1.50937      4.81294         0.000110      0.000009      0.000032
     -0.17835     -1.04419      5.12326         0.000024     -0.000005      0.000022
      0.70630     -1.92931      3.79932         0.000006      0.000009      0.000009
      1.07923     -2.29246      5.51696         0.000037     -0.000001     -0.000004
     -1.09877      5.14277      4.81551        -0.000306     -0.000010     -0.000026
     -4.19893     -3.35624      7.81062         0.000140      0.000126      0.000059
     -3.33644     -0.84307      7.91627        -0.000229      0.000321      0.000175
     -1.68326      0.12307      9.79062         0.000104      0.000056     -0.000025
     -1.72131      1.33984      2.46231         0.000178      0.000065     -0.000034
     -1.65938      1.06788      7.30668         0.000362     -0.000258     -0.000116
     -0.88889      1.81048      4.88990         0.000025      0.000122     -0.000041
     -0.79431      3.51175      6.92469        -0.000195     -0.000012     -0.000017
     -0.74412     -1.38932      7.79993        -0.000386     -0.000474      0.000134
     -0.51104     -1.06684     11.91283        -0.000078     -0.000190     -0.000058
     -4.57476      1.42736      9.90611         0.000173      0.000600      0.000778
      0.76765     -3.51071      7.72605         0.000255     -0.000088     -0.000124
      0.88679      5.51644      6.58367        -0.000038     -0.000147     -0.000321
      0.83840      1.15085      2.95432         0.000086      0.000096      0.000067
      0.90501     -1.86666      9.83565        -0.000087     -0.000212     -0.000060
      0.94580      1.48362      6.78301         0.000245      0.000381     -0.000267
      1.57769     -4.92752      9.81820         0.000063     -0.000073      0.000010
      1.91960     -1.13583      7.52966        -0.000455      0.000241     -0.000042
      1.82445     -0.45982      4.84306         0.000079      0.000075     -0.000011
     -2.11197      1.00452     12.23475        -0.000047     -0.000226      0.000053
     -5.83481     -1.31830      7.22511        -0.000072     -0.000091     -0.000135
     -1.66125      5.96732      7.20153         0.000057      0.000098      0.000022
      3.42786      1.19607      3.55155         0.000009      0.000110      0.000094
      3.75534      0.86808      6.55904         0.000166     -0.000219      0.000111
      4.56795      3.37803      6.98287        -0.000026     -0.000135      0.000004
     -4.60506     -1.81783      8.16245        -0.000193      0.000160      0.000020
     -1.84805     -0.26498      8.21167        -0.000039     -0.000152      0.000012
     -1.84397     -0.32863     11.34884        -0.000043     -0.000216     -0.000139
     -0.64073      5.02045      6.36270        -0.000206     -0.000006     -0.000139
     -0.55577      1.95331      6.48724         0.000207      0.000099     -0.000139
     -0.51341      1.97698      3.32281         0.000194      0.000221     -0.000019
      0.73906     -1.95253      8.22910        -0.000333     -0.000217     -0.000090
      0.77399     -1.94844     11.43944        -0.000120     -0.000268     -0.000096
      0.93656     -5.00411      8.33200         0.000141     -0.000129      0.000014
      2.12966      0.28820      3.34184         0.000087      0.000126      0.000071
      4.98295      1.87332      6.45821         0.000130     -0.000194      0.000023
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30339206 eV

  ML energy  without entropy=     -320.30339206  ML energy(sigma->0) =     -320.30339206

      MLFF:  cpu time      0.0112: real time      0.0120
     LOOP+:  cpu time      0.0112: real time      0.0120

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.19664856 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1882  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61154   -14.32620   -11.89594    -0.35074    -0.29461     0.06263
  in kB     -27.10504   -28.52816   -23.68872    -0.69845    -0.58667     0.12473
  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.   -27.105     -28.528     -23.689      -0.699      -0.587       0.125
  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)
 -----------------------------------------------------------------------------------
      2.16273      0.27562      6.58909         0.000038      0.000223     -0.000058
     -4.36702      2.20617      9.09001        -0.000038      0.000173      0.000237
      0.76965     -1.50904      4.81294         0.000149     -0.000019      0.000026
     -0.17865     -1.04379      5.12339         0.000033     -0.000014      0.000019
      0.70580     -1.92888      3.79929         0.000018      0.000001      0.000013
      1.07884     -2.29224      5.51686         0.000046     -0.000005     -0.000002
     -1.09888      5.14280      4.81552        -0.000296     -0.000016     -0.000032
     -4.19891     -3.35618      7.81066         0.000138      0.000120      0.000056
     -3.33650     -0.84299      7.91633        -0.000225      0.000316      0.000168
     -1.68327      0.12317      9.79059         0.000105      0.000042     -0.000021
     -1.72130      1.33989      2.46240         0.000180      0.000060     -0.000046
     -1.65931      1.06777      7.30654         0.000359     -0.000246     -0.000099
     -0.88847      1.81033      4.88988        -0.000028      0.000139     -0.000040
     -0.79435      3.51171      6.92463        -0.000194     -0.000003     -0.000009
     -0.74419     -1.38943      7.80003        -0.000382     -0.000468      0.000123
     -0.51105     -1.06686     11.91273        -0.000081     -0.000190     -0.000044
     -4.57480      1.42747      9.90635         0.000182      0.000596      0.000750
      0.76765     -3.51078      7.72606         0.000258     -0.000081     -0.000128
      0.88681      5.51638      6.58353        -0.000041     -0.000141     -0.000306
      0.83850      1.15094      2.95395         0.000076      0.000087      0.000115
      0.90513     -1.86669      9.83561        -0.000103     -0.000210     -0.000052
      0.94592      1.48372      6.78331         0.000231      0.000374     -0.000307
      1.57775     -4.92758      9.81823         0.000057     -0.000064      0.000006
      1.91952     -1.13590      7.52953        -0.000450      0.000253     -0.000025
      1.82418     -0.45960      4.84305         0.000110      0.000044     -0.000007
     -2.11199      1.00444     12.23477        -0.000040     -0.000218      0.000050
     -5.83484     -1.31831      7.22511        -0.000068     -0.000089     -0.000135
     -1.66119      5.96724      7.20166         0.000047      0.000111      0.000006
      3.42788      1.19603      3.55166         0.000008      0.000116      0.000081
      3.75540      0.86798      6.55906         0.000159     -0.000211      0.000111
      4.56791      3.37800      6.98281        -0.000019     -0.000136      0.000011
     -4.60510     -1.81778      8.16248        -0.000189      0.000152      0.000012
     -1.84806     -0.26499      8.21167        -0.000040     -0.000153      0.000014
     -1.84398     -0.32864     11.34878        -0.000043     -0.000216     -0.000126
     -0.64074      5.02042      6.36269        -0.000208      0.000000     -0.000138
     -0.55563      1.95327      6.48727         0.000178      0.000109     -0.000146
     -0.51329      1.97699      3.32274         0.000169      0.000219     -0.000005
      0.73904     -1.95259      8.22907        -0.000336     -0.000205     -0.000085
      0.77399     -1.94846     11.43939        -0.000122     -0.000267     -0.000088
      0.93658     -5.00417      8.33204         0.000139     -0.000117      0.000006
      2.12965      0.28824      3.34180         0.000092      0.000120      0.000077
      4.98297      1.87328      6.45823         0.000131     -0.000188      0.000019
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30339275 eV

  ML energy  without entropy=     -320.30339275  ML energy(sigma->0) =     -320.30339275

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.19814913 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1883  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61180   -14.32627   -11.89654    -0.35196    -0.29465     0.06301
  in kB     -27.10557   -28.52831   -23.68992    -0.70088    -0.58674     0.12548
  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.   -27.105     -28.528     -23.690      -0.701      -0.587       0.125
  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)
 -----------------------------------------------------------------------------------
      2.16274      0.27565      6.58912         0.000038      0.000221     -0.000066
     -4.36725      2.20622      9.09016        -0.000021      0.000156      0.000241
      0.76927     -1.50871      4.81294         0.000184     -0.000044      0.000023
     -0.17895     -1.04340      5.12352         0.000044     -0.000024      0.000016
      0.70529     -1.92846      3.79925         0.000032     -0.000009      0.000015
      1.07846     -2.29201      5.51675         0.000056     -0.000009      0.000001
     -1.09899      5.14284      4.81554        -0.000286     -0.000022     -0.000038
     -4.19890     -3.35612      7.81070         0.000135      0.000117      0.000052
     -3.33655     -0.84292      7.91639        -0.000220      0.000310      0.000162
     -1.68329      0.12328      9.79056         0.000106      0.000028     -0.000017
     -1.72130      1.33993      2.46249         0.000182      0.000055     -0.000058
     -1.65925      1.06767      7.30641         0.000356     -0.000233     -0.000083
     -0.88805      1.81018      4.88986        -0.000080      0.000156     -0.000040
     -0.79438      3.51166      6.92456        -0.000192      0.000007     -0.000001
     -0.74426     -1.38954      7.80012        -0.000376     -0.000462      0.000113
     -0.51106     -1.06689     11.91262        -0.000084     -0.000189     -0.000030
     -4.57483      1.42757      9.90660         0.000192      0.000601      0.000713
      0.76765     -3.51086      7.72607         0.000262     -0.000076     -0.000132
      0.88682      5.51632      6.58340        -0.000045     -0.000135     -0.000291
      0.83860      1.15103      2.95358         0.000066      0.000079      0.000163
      0.90524     -1.86672      9.83557        -0.000119     -0.000208     -0.000045
      0.94604      1.48381      6.78362         0.000217      0.000367     -0.000347
      1.57781     -4.92764      9.81826         0.000051     -0.000056      0.000002
      1.91944     -1.13597      7.52939        -0.000445      0.000265     -0.000009
      1.82390     -0.45938      4.84304         0.000141      0.000012     -0.000002
     -2.11202      1.00436     12.23480        -0.000033     -0.000211      0.000047
     -5.83488     -1.31832      7.22510        -0.000062     -0.000086     -0.000135
     -1.66112      5.96715      7.20178         0.000038      0.000123     -0.000010
      3.42790      1.19599      3.55177         0.000006      0.000121      0.000067
      3.75547      0.86789      6.55907         0.000153     -0.000202      0.000111
      4.56787      3.37797      6.98276        -0.000013     -0.000137      0.000018
     -4.60514     -1.81774      8.16252        -0.000183      0.000143      0.000005
     -1.84807     -0.26500      8.21166        -0.000042     -0.000153      0.000017
     -1.84399     -0.32865     11.34872        -0.000044     -0.000217     -0.000114
     -0.64075      5.02038      6.36268        -0.000210      0.000005     -0.000135
     -0.55549      1.95323      6.48730         0.000149      0.000119     -0.000154
     -0.51316      1.97701      3.32268         0.000144      0.000215      0.000011
      0.73903     -1.95265      8.22905        -0.000340     -0.000190     -0.000080
      0.77400     -1.94849     11.43934        -0.000123     -0.000266     -0.000080
      0.93660     -5.00423      8.33209         0.000136     -0.000104     -0.000002
      2.12963      0.28828      3.34176         0.000097      0.000116      0.000081
      4.98299      1.87325      6.45825         0.000132     -0.000182      0.000015
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30339327 eV

  ML energy  without entropy=     -320.30339327  ML energy(sigma->0) =     -320.30339327

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.19964947 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1884  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61207   -14.32633   -11.89714    -0.35320    -0.29468     0.06340
  in kB     -27.10610   -28.52843   -23.69111    -0.70333    -0.58681     0.12625
  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.   -27.106     -28.528     -23.691      -0.703      -0.587       0.126
  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)
 -----------------------------------------------------------------------------------
      2.16275      0.27567      6.58915         0.000038      0.000219     -0.000075
     -4.36748      2.20627      9.09031        -0.000003      0.000140      0.000242
      0.76890     -1.50839      4.81294         0.000218     -0.000069      0.000022
     -0.17924     -1.04301      5.12365         0.000056     -0.000035      0.000013
      0.70479     -1.92803      3.79922         0.000044     -0.000018      0.000015
      1.07807     -2.29179      5.51665         0.000066     -0.000012      0.000004
     -1.09910      5.14288      4.81556        -0.000276     -0.000027     -0.000043
     -4.19888     -3.35606      7.81073         0.000132      0.000114      0.000048
     -3.33661     -0.84284      7.91645        -0.000217      0.000304      0.000155
     -1.68330      0.12339      9.79053         0.000107      0.000014     -0.000013
     -1.72130      1.33998      2.46259         0.000183      0.000050     -0.000071
     -1.65918      1.06756      7.30627         0.000354     -0.000219     -0.000066
     -0.88763      1.81003      4.88984        -0.000132      0.000174     -0.000041
     -0.79442      3.51162      6.92450        -0.000190      0.000019      0.000007
     -0.74433     -1.38965      7.80022        -0.000369     -0.000456      0.000101
     -0.51106     -1.06691     11.91252        -0.000087     -0.000189     -0.000016
     -4.57486      1.42768      9.90685         0.000201      0.000603      0.000678
      0.76766     -3.51093      7.72608         0.000265     -0.000070     -0.000135
      0.88684      5.51626      6.58327        -0.000048     -0.000129     -0.000276
      0.83871      1.15112      2.95322         0.000056      0.000070      0.000211
      0.90535     -1.86674      9.83553        -0.000135     -0.000206     -0.000039
      0.94617      1.48390      6.78392         0.000203      0.000360     -0.000387
      1.57787     -4.92770      9.81829         0.000045     -0.000048     -0.000001
      1.91936     -1.13604      7.52926        -0.000439      0.000277      0.000009
      1.82363     -0.45916      4.84304         0.000172     -0.000020      0.000003
     -2.11204      1.00428     12.23483        -0.000026     -0.000205      0.000043
     -5.83491     -1.31834      7.22510        -0.000056     -0.000083     -0.000134
     -1.66105      5.96707      7.20191         0.000030      0.000135     -0.000027
      3.42792      1.19595      3.55187         0.000005      0.000126      0.000053
      3.75553      0.86780      6.55909         0.000147     -0.000194      0.000111
      4.56782      3.37795      6.98270        -0.000006     -0.000137      0.000024
     -4.60518     -1.81770      8.16255        -0.000177      0.000135     -0.000003
     -1.84808     -0.26500      8.21166        -0.000045     -0.000154      0.000021
     -1.84401     -0.32866     11.34866        -0.000044     -0.000216     -0.000101
     -0.64076      5.02035      6.36267        -0.000212      0.000009     -0.000131
     -0.55536      1.95320      6.48732         0.000121      0.000129     -0.000163
     -0.51303      1.97703      3.32261         0.000118      0.000209      0.000027
      0.73901     -1.95272      8.22902        -0.000341     -0.000179     -0.000074
      0.77400     -1.94852     11.43929        -0.000126     -0.000266     -0.000072
      0.93662     -5.00428      8.33213         0.000132     -0.000090     -0.000011
      2.12962      0.28832      3.34172         0.000102      0.000111      0.000085
      4.98301      1.87321      6.45827         0.000134     -0.000176      0.000010
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30339362 eV

  ML energy  without entropy=     -320.30339362  ML energy(sigma->0) =     -320.30339362

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.20114956 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1885  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61232   -14.32639   -11.89772    -0.35444    -0.29472     0.06379
  in kB     -27.10661   -28.52856   -23.69228    -0.70580    -0.58689     0.12703
  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.   -27.106     -28.528     -23.692      -0.706      -0.587       0.127
  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)
 -----------------------------------------------------------------------------------
      2.16276      0.27569      6.58918         0.000037      0.000217     -0.000083
     -4.36770      2.20632      9.09046         0.000018      0.000136      0.000231
      0.76853     -1.50806      4.81294         0.000252     -0.000095      0.000024
     -0.17954     -1.04261      5.12378         0.000065     -0.000045      0.000010
      0.70428     -1.92761      3.79918         0.000057     -0.000027      0.000012
      1.07769     -2.29156      5.51654         0.000076     -0.000016      0.000007
     -1.09920      5.14292      4.81558        -0.000265     -0.000033     -0.000049
     -4.19887     -3.35600      7.81077         0.000130      0.000113      0.000044
     -3.33667     -0.84277      7.91651        -0.000213      0.000296      0.000148
     -1.68331      0.12350      9.79050         0.000108     -0.000001     -0.000010
     -1.72129      1.34002      2.46268         0.000184      0.000044     -0.000084
     -1.65911      1.06745      7.30613         0.000351     -0.000206     -0.000049
     -0.88722      1.80989      4.88982        -0.000184      0.000191     -0.000042
     -0.79446      3.51157      6.92443        -0.000187      0.000032      0.000014
     -0.74441     -1.38976      7.80031        -0.000363     -0.000451      0.000090
     -0.51107     -1.06694     11.91242        -0.000089     -0.000188     -0.000002
     -4.57490      1.42779      9.90710         0.000208      0.000594      0.000654
      0.76766     -3.51100      7.72609         0.000269     -0.000064     -0.000137
      0.88686      5.51620      6.58313        -0.000052     -0.000122     -0.000261
      0.83881      1.15121      2.95285         0.000046      0.000061      0.000259
      0.90547     -1.86677      9.83549        -0.000151     -0.000204     -0.000033
      0.94629      1.48400      6.78422         0.000189      0.000353     -0.000427
      1.57793     -4.92776      9.81832         0.000039     -0.000039     -0.000005
      1.91928     -1.13610      7.52913        -0.000434      0.000288      0.000026
      1.82336     -0.45894      4.84303         0.000204     -0.000052      0.000008
     -2.11207      1.00420     12.23486        -0.000020     -0.000198      0.000039
     -5.83494     -1.31835      7.22510        -0.000050     -0.000080     -0.000133
     -1.66099      5.96698      7.20204         0.000022      0.000146     -0.000043
      3.42794      1.19591      3.55198         0.000004      0.000130      0.000040
      3.75559      0.86770      6.55910         0.000142     -0.000185      0.000110
      4.56778      3.37792      6.98265        -0.000000     -0.000138      0.000031
     -4.60523     -1.81765      8.16258        -0.000170      0.000126     -0.000011
     -1.84809     -0.26501      8.21165        -0.000048     -0.000154      0.000027
     -1.84402     -0.32868     11.34860        -0.000044     -0.000216     -0.000090
     -0.64077      5.02032      6.36266        -0.000215      0.000013     -0.000127
     -0.55522      1.95316      6.48735         0.000092      0.000141     -0.000173
     -0.51290      1.97705      3.32255         0.000092      0.000203      0.000045
      0.73899     -1.95278      8.22899        -0.000341     -0.000168     -0.000067
      0.77400     -1.94855     11.43924        -0.000128     -0.000265     -0.000065
      0.93664     -5.00434      8.33217         0.000129     -0.000075     -0.000020
      2.12961      0.28837      3.34168         0.000107      0.000107      0.000087
      4.98303      1.87318      6.45829         0.000136     -0.000170      0.000006
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30339380 eV

  ML energy  without entropy=     -320.30339380  ML energy(sigma->0) =     -320.30339380

      MLFF:  cpu time      0.0116: real time      0.0117
     LOOP+:  cpu time      0.0116: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.20264940 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1886  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61258   -14.32646   -11.89830    -0.35567    -0.29478     0.06418
  in kB     -27.10711   -28.52869   -23.69342    -0.70826    -0.58699     0.12781
  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.   -27.107     -28.529     -23.693      -0.708      -0.587       0.128
  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)
 -----------------------------------------------------------------------------------
      2.16278      0.27572      6.58921         0.000036      0.000215     -0.000092
     -4.36793      2.20637      9.09061         0.000041      0.000143      0.000209
      0.76816     -1.50773      4.81293         0.000287     -0.000123      0.000026
     -0.17984     -1.04222      5.12392         0.000072     -0.000054      0.000008
      0.70378     -1.92718      3.79914         0.000070     -0.000036      0.000008
      1.07730     -2.29134      5.51644         0.000086     -0.000019      0.000010
     -1.09931      5.14296      4.81559        -0.000255     -0.000038     -0.000052
     -4.19885     -3.35594      7.81081         0.000127      0.000111      0.000039
     -3.33673     -0.84269      7.91658        -0.000209      0.000289      0.000141
     -1.68332      0.12361      9.79047         0.000109     -0.000015     -0.000007
     -1.72129      1.34007      2.46277         0.000185      0.000038     -0.000096
     -1.65904      1.06735      7.30600         0.000347     -0.000192     -0.000032
     -0.88680      1.80974      4.88981        -0.000236      0.000208     -0.000043
     -0.79449      3.51152      6.92437        -0.000185      0.000043      0.000021
     -0.74448     -1.38988      7.80041        -0.000357     -0.000445      0.000078
     -0.51107     -1.06696     11.91231        -0.000090     -0.000188      0.000012
     -4.57493      1.42790      9.90735         0.000211      0.000574      0.000641
      0.76767     -3.51108      7.72610         0.000272     -0.000058     -0.000140
      0.88687      5.51614      6.58300        -0.000057     -0.000115     -0.000246
      0.83892      1.15130      2.95248         0.000036      0.000052      0.000307
      0.90558     -1.86680      9.83545        -0.000167     -0.000202     -0.000029
      0.94641      1.48409      6.78452         0.000175      0.000345     -0.000466
      1.57799     -4.92782      9.81835         0.000032     -0.000031     -0.000008
      1.91920     -1.13617      7.52899        -0.000429      0.000299      0.000044
      1.82309     -0.45871      4.84302         0.000237     -0.000082      0.000013
     -2.11209      1.00412     12.23489        -0.000014     -0.000191      0.000036
     -5.83497     -1.31836      7.22510        -0.000044     -0.000077     -0.000133
     -1.66092      5.96690      7.20217         0.000015      0.000157     -0.000060
      3.42796      1.19588      3.55209         0.000002      0.000134      0.000026
      3.75565      0.86761      6.55912         0.000138     -0.000175      0.000110
      4.56774      3.37789      6.98260         0.000005     -0.000137      0.000038
     -4.60527     -1.81761      8.16261        -0.000162      0.000118     -0.000019
     -1.84810     -0.26502      8.21164        -0.000052     -0.000154      0.000033
     -1.84403     -0.32869     11.34854        -0.000044     -0.000215     -0.000078
     -0.64078      5.02029      6.36264        -0.000219      0.000017     -0.000122
     -0.55508      1.95312      6.48738         0.000063      0.000153     -0.000184
     -0.51277      1.97706      3.32248         0.000066      0.000197      0.000063
      0.73897     -1.95284      8.22897        -0.000340     -0.000158     -0.000060
      0.77401     -1.94858     11.43919        -0.000131     -0.000264     -0.000057
      0.93666     -5.00440      8.33222         0.000126     -0.000060     -0.000030
      2.12960      0.28841      3.34163         0.000113      0.000103      0.000090
      4.98305      1.87314      6.45831         0.000138     -0.000164      0.000002
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30339382 eV

  ML energy  without entropy=     -320.30339382  ML energy(sigma->0) =     -320.30339382

      MLFF:  cpu time      0.0099: real time      0.0151
     LOOP+:  cpu time      0.0099: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.20414900 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1887  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61283   -14.32653   -11.89887    -0.35692    -0.29483     0.06458
  in kB     -27.10761   -28.52883   -23.69456    -0.71074    -0.58710     0.12860
  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.   -27.107     -28.529     -23.694      -0.711      -0.587       0.129
  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)
 -----------------------------------------------------------------------------------
      2.16279      0.27574      6.58925         0.000034      0.000212     -0.000100
     -4.36816      2.20643      9.09076         0.000066      0.000153      0.000184
      0.76779     -1.50740      4.81293         0.000324     -0.000155      0.000026
     -0.18013     -1.04183      5.12405         0.000075     -0.000062      0.000007
      0.70327     -1.92676      3.79911         0.000083     -0.000045      0.000006
      1.07692     -2.29111      5.51633         0.000096     -0.000023      0.000012
     -1.09942      5.14300      4.81561        -0.000244     -0.000044     -0.000054
     -4.19884     -3.35588      7.81085         0.000125      0.000108      0.000034
     -3.33679     -0.84261      7.91664        -0.000205      0.000281      0.000133
     -1.68333      0.12372      9.79044         0.000110     -0.000030     -0.000004
     -1.72128      1.34011      2.46286         0.000187      0.000032     -0.000109
     -1.65897      1.06724      7.30586         0.000343     -0.000179     -0.000015
     -0.88638      1.80959      4.88979        -0.000287      0.000226     -0.000043
     -0.79453      3.51148      6.92430        -0.000182      0.000053      0.000028
     -0.74456     -1.38999      7.80050        -0.000351     -0.000439      0.000065
     -0.51108     -1.06699     11.91221        -0.000090     -0.000189      0.000026
     -4.57496      1.42801      9.90761         0.000214      0.000550      0.000631
      0.76767     -3.51115      7.72611         0.000276     -0.000050     -0.000142
      0.88689      5.51608      6.58286        -0.000062     -0.000108     -0.000231
      0.83902      1.15139      2.95212         0.000025      0.000044      0.000355
      0.90569     -1.86683      9.83541        -0.000183     -0.000200     -0.000026
      0.94654      1.48419      6.78482         0.000161      0.000337     -0.000505
      1.57805     -4.92788      9.81838         0.000026     -0.000023     -0.000012
      1.91911     -1.13624      7.52886        -0.000424      0.000309      0.000062
      1.82281     -0.45849      4.84301         0.000272     -0.000111      0.000017
     -2.11212      1.00404     12.23492        -0.000009     -0.000183      0.000033
     -5.83500     -1.31837      7.22510        -0.000040     -0.000074     -0.000133
     -1.66085      5.96682      7.20229         0.000009      0.000168     -0.000076
      3.42798      1.19584      3.55220         0.000001      0.000138      0.000013
      3.75571      0.86751      6.55913         0.000134     -0.000165      0.000109
      4.56770      3.37787      6.98254         0.000011     -0.000136      0.000045
     -4.60531     -1.81757      8.16265        -0.000153      0.000111     -0.000028
     -1.84811     -0.26502      8.21164        -0.000055     -0.000155      0.000039
     -1.84404     -0.32870     11.34848        -0.000044     -0.000215     -0.000067
     -0.64080      5.02025      6.36263        -0.000223      0.000022     -0.000118
     -0.55494      1.95308      6.48741         0.000034      0.000166     -0.000195
     -0.51264      1.97708      3.32242         0.000039      0.000192      0.000080
      0.73895     -1.95291      8.22894        -0.000338     -0.000148     -0.000053
      0.77401     -1.94861     11.43914        -0.000134     -0.000262     -0.000047
      0.93668     -5.00445      8.33226         0.000124     -0.000046     -0.000041
      2.12959      0.28845      3.34159         0.000118      0.000097      0.000093
      4.98307      1.87310      6.45833         0.000139     -0.000158     -0.000003
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30339367 eV

  ML energy  without entropy=     -320.30339367  ML energy(sigma->0) =     -320.30339367

      MLFF:  cpu time      0.0109: real time      0.0121
     LOOP+:  cpu time      0.0109: real time      0.0121

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.20564836 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1888  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61307   -14.32662   -11.89945    -0.35817    -0.29488     0.06499
  in kB     -27.10811   -28.52901   -23.69572    -0.71323    -0.58720     0.12941
  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.   -27.108     -28.529     -23.696      -0.713      -0.587       0.129
  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)
 -----------------------------------------------------------------------------------
      2.16280      0.27577      6.58928         0.000031      0.000210     -0.000108
     -4.36839      2.20648      9.09091         0.000088      0.000154      0.000167
      0.76742     -1.50708      4.81293         0.000360     -0.000188      0.000025
     -0.18042     -1.04144      5.12418         0.000077     -0.000069      0.000006
      0.70277     -1.92634      3.79907         0.000097     -0.000053      0.000006
      1.07654     -2.29089      5.51623         0.000107     -0.000027      0.000015
     -1.09954      5.14304      4.81563        -0.000234     -0.000049     -0.000055
     -4.19882     -3.35582      7.81089         0.000122      0.000103      0.000029
     -3.33685     -0.84253      7.91670        -0.000200      0.000273      0.000125
     -1.68334      0.12383      9.79041         0.000111     -0.000045     -0.000001
     -1.72128      1.34016      2.46295         0.000189      0.000025     -0.000121
     -1.65890      1.06713      7.30572         0.000339     -0.000167      0.000004
     -0.88597      1.80945      4.88977        -0.000339      0.000243     -0.000042
     -0.79457      3.51143      6.92424        -0.000179      0.000060      0.000035
     -0.74464     -1.39011      7.80060        -0.000346     -0.000431      0.000053
     -0.51109     -1.06702     11.91211        -0.000090     -0.000189      0.000040
     -4.57499      1.42813      9.90786         0.000218      0.000534      0.000613
      0.76768     -3.51122      7.72611         0.000279     -0.000041     -0.000143
      0.88690      5.51602      6.58272        -0.000067     -0.000101     -0.000215
      0.83912      1.15148      2.95175         0.000014      0.000036      0.000402
      0.90580     -1.86686      9.83537        -0.000199     -0.000198     -0.000024
      0.94666      1.48429      6.78512         0.000147      0.000329     -0.000545
      1.57811     -4.92794      9.81841         0.000019     -0.000015     -0.000015
      1.91903     -1.13630      7.52873        -0.000419      0.000320      0.000081
      1.82254     -0.45827      4.84300         0.000309     -0.000138      0.000019
     -2.11214      1.00396     12.23495        -0.000004     -0.000174      0.000032
     -5.83504     -1.31839      7.22510        -0.000037     -0.000071     -0.000133
     -1.66079      5.96673      7.20242         0.000002      0.000179     -0.000093
      3.42799      1.19580      3.55230         0.000001      0.000141      0.000000
      3.75577      0.86742      6.55915         0.000131     -0.000155      0.000108
      4.56765      3.37784      6.98249         0.000016     -0.000134      0.000052
     -4.60535     -1.81752      8.16268        -0.000143      0.000103     -0.000036
     -1.84812     -0.26503      8.21163        -0.000058     -0.000155      0.000045
     -1.84405     -0.32872     11.34842        -0.000044     -0.000214     -0.000056
     -0.64081      5.02022      6.36262        -0.000226      0.000027     -0.000115
     -0.55481      1.95305      6.48743         0.000005      0.000180     -0.000206
     -0.51251      1.97710      3.32235         0.000012      0.000187      0.000097
      0.73893     -1.95297      8.22891        -0.000334     -0.000139     -0.000045
      0.77401     -1.94864     11.43909        -0.000137     -0.000260     -0.000037
      0.93671     -5.00451      8.33230         0.000122     -0.000031     -0.000052
      2.12958      0.28849      3.34155         0.000124      0.000091      0.000097
      4.98310      1.87307      6.45835         0.000140     -0.000153     -0.000008
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30339335 eV

  ML energy  without entropy=     -320.30339335  ML energy(sigma->0) =     -320.30339335

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.20714749 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1889  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61333   -14.32673   -11.90004    -0.35942    -0.29492     0.06541
  in kB     -27.10861   -28.52923   -23.69690    -0.71572    -0.58729     0.13024
  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.   -27.108     -28.529     -23.697      -0.716      -0.587       0.130
  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)
 -----------------------------------------------------------------------------------
      2.16281      0.27579      6.58931         0.000029      0.000207     -0.000116
     -4.36862      2.20653      9.09106         0.000107      0.000143      0.000162
      0.76705     -1.50675      4.81293         0.000393     -0.000222      0.000022
     -0.18072     -1.04104      5.12431         0.000081     -0.000077      0.000005
      0.70227     -1.92591      3.79904         0.000110     -0.000060      0.000008
      1.07616     -2.29067      5.51612         0.000117     -0.000032      0.000017
     -1.09965      5.14307      4.81564        -0.000223     -0.000054     -0.000054
     -4.19881     -3.35576      7.81093         0.000120      0.000096      0.000024
     -3.33692     -0.84245      7.91676        -0.000195      0.000266      0.000117
     -1.68335      0.12394      9.79038         0.000112     -0.000060      0.000003
     -1.72127      1.34021      2.46304         0.000191      0.000018     -0.000133
     -1.65883      1.06702      7.30559         0.000333     -0.000154      0.000022
     -0.88555      1.80930      4.88975        -0.000390      0.000260     -0.000039
     -0.79461      3.51139      6.92417        -0.000176      0.000065      0.000043
     -0.74471     -1.39022      7.80069        -0.000342     -0.000422      0.000041
     -0.51110     -1.06705     11.91200        -0.000089     -0.000190      0.000053
     -4.57502      1.42824      9.90812         0.000226      0.000531      0.000581
      0.76768     -3.51130      7.72612         0.000282     -0.000031     -0.000145
      0.88692      5.51596      6.58259        -0.000073     -0.000093     -0.000200
      0.83923      1.15157      2.95139         0.000003      0.000029      0.000449
      0.90591     -1.86689      9.83532        -0.000215     -0.000196     -0.000022
      0.94679      1.48439      6.78542         0.000133      0.000322     -0.000584
      1.57817     -4.92800      9.81844         0.000012     -0.000008     -0.000019
      1.91894     -1.13637      7.52860        -0.000414      0.000330      0.000099
      1.82227     -0.45805      4.84299         0.000347     -0.000162      0.000019
     -2.11216      1.00388     12.23498        -0.000001     -0.000165      0.000030
     -5.83507     -1.31840      7.22509        -0.000036     -0.000068     -0.000135
     -1.66072      5.96665      7.20255        -0.000005      0.000189     -0.000109
      3.42801      1.19576      3.55241         0.000001      0.000145     -0.000013
      3.75584      0.86732      6.55917         0.000128     -0.000144      0.000107
      4.56761      3.37781      6.98244         0.000021     -0.000131      0.000059
     -4.60540     -1.81748      8.16271        -0.000134      0.000096     -0.000043
     -1.84813     -0.26504      8.21163        -0.000060     -0.000156      0.000050
     -1.84406     -0.32873     11.34836        -0.000044     -0.000214     -0.000045
     -0.64082      5.02019      6.36261        -0.000229      0.000034     -0.000113
     -0.55467      1.95301      6.48746        -0.000024      0.000195     -0.000218
     -0.51239      1.97712      3.32229        -0.000015      0.000183      0.000113
      0.73891     -1.95304      8.22888        -0.000330     -0.000130     -0.000038
      0.77402     -1.94868     11.43904        -0.000140     -0.000256     -0.000026
      0.93673     -5.00457      8.33234         0.000121     -0.000018     -0.000063
      2.12957      0.28854      3.34151         0.000129      0.000083      0.000103
      4.98312      1.87303      6.45837         0.000140     -0.000148     -0.000013
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30339286 eV

  ML energy  without entropy=     -320.30339286  ML energy(sigma->0) =     -320.30339286

      MLFF:  cpu time      0.0112: real time      0.0119
     LOOP+:  cpu time      0.0112: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.20864640 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1890  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61358   -14.32686   -11.90064    -0.36068    -0.29496     0.06583
  in kB     -27.10911   -28.52948   -23.69809    -0.71822    -0.58736     0.13109
  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.   -27.109     -28.529     -23.698      -0.718      -0.587       0.131
  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)
 -----------------------------------------------------------------------------------
      2.16282      0.27582      6.58934         0.000025      0.000204     -0.000124
     -4.36884      2.20658      9.09122         0.000124      0.000125      0.000165
      0.76668     -1.50642      4.81293         0.000422     -0.000254      0.000020
     -0.18101     -1.04065      5.12444         0.000087     -0.000087      0.000002
      0.70177     -1.92549      3.79901         0.000123     -0.000067      0.000011
      1.07578     -2.29044      5.51602         0.000127     -0.000038      0.000020
     -1.09976      5.14311      4.81566        -0.000211     -0.000059     -0.000053
     -4.19879     -3.35570      7.81097         0.000118      0.000086      0.000018
     -3.33698     -0.84237      7.91682        -0.000189      0.000259      0.000108
     -1.68336      0.12405      9.79035         0.000114     -0.000075      0.000006
     -1.72127      1.34025      2.46313         0.000195      0.000011     -0.000144
     -1.65875      1.06691      7.30545         0.000328     -0.000143      0.000041
     -0.88513      1.80916      4.88973        -0.000442      0.000278     -0.000036
     -0.79465      3.51134      6.92411        -0.000173      0.000067      0.000050
     -0.74479     -1.39034      7.80079        -0.000339     -0.000413      0.000029
     -0.51110     -1.06707     11.91190        -0.000088     -0.000191      0.000066
     -4.57505      1.42836      9.90838         0.000235      0.000534      0.000541
      0.76769     -3.51137      7.72613         0.000284     -0.000021     -0.000146
      0.88694      5.51590      6.58245        -0.000079     -0.000085     -0.000184
      0.83933      1.15166      2.95103        -0.000009      0.000022      0.000496
      0.90603     -1.86692      9.83528        -0.000231     -0.000194     -0.000020
      0.94691      1.48448      6.78571         0.000119      0.000314     -0.000623
      1.57823     -4.92807      9.81847         0.000005      0.000000     -0.000023
      1.91885     -1.13643      7.52846        -0.000409      0.000341      0.000117
      1.82200     -0.45783      4.84298         0.000386     -0.000185      0.000018
     -2.11219      1.00379     12.23501         0.000002     -0.000156      0.000029
     -5.83510     -1.31841      7.22509        -0.000035     -0.000066     -0.000138
     -1.66065      5.96657      7.20267        -0.000012      0.000200     -0.000124
      3.42803      1.19572      3.55252         0.000002      0.000149     -0.000026
      3.75590      0.86722      6.55918         0.000126     -0.000133      0.000106
      4.56757      3.37778      6.98239         0.000027     -0.000128      0.000066
     -4.60544     -1.81743      8.16275        -0.000124      0.000090     -0.000051
     -1.84814     -0.26505      8.21162        -0.000061     -0.000158      0.000053
     -1.84408     -0.32874     11.34830        -0.000043     -0.000214     -0.000033
     -0.64083      5.02016      6.36260        -0.000232      0.000042     -0.000112
     -0.55453      1.95298      6.48749        -0.000053      0.000211     -0.000229
     -0.51226      1.97714      3.32222        -0.000043      0.000181      0.000128
      0.73889     -1.95311      8.22885        -0.000326     -0.000122     -0.000031
      0.77402     -1.94871     11.43899        -0.000142     -0.000252     -0.000014
      0.93675     -5.00463      8.33239         0.000120     -0.000005     -0.000075
      2.12956      0.28858      3.34147         0.000135      0.000074      0.000110
      4.98314      1.87299      6.45839         0.000139     -0.000143     -0.000018
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30339220 eV

  ML energy  without entropy=     -320.30339220  ML energy(sigma->0) =     -320.30339220

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.21014507 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1891  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61384   -14.32699   -11.90124    -0.36193    -0.29499     0.06627
  in kB     -27.10963   -28.52974   -23.69927    -0.72073    -0.58743     0.13196
  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.   -27.109     -28.530     -23.699      -0.721      -0.587       0.132
  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)
 -----------------------------------------------------------------------------------
      2.16284      0.27584      6.58937         0.000022      0.000201     -0.000132
     -4.36907      2.20664      9.09137         0.000143      0.000110      0.000164
      0.76631     -1.50610      4.81293         0.000450     -0.000284      0.000020
     -0.18130     -1.04026      5.12457         0.000096     -0.000099     -0.000002
      0.70127     -1.92507      3.79897         0.000135     -0.000075      0.000014
      1.07540     -2.29022      5.51591         0.000137     -0.000045      0.000022
     -1.09987      5.14315      4.81568        -0.000200     -0.000064     -0.000051
     -4.19877     -3.35564      7.81101         0.000116      0.000076      0.000013
     -3.33704     -0.84229      7.91689        -0.000183      0.000251      0.000099
     -1.68337      0.12415      9.79032         0.000115     -0.000090      0.000011
     -1.72126      1.34030      2.46322         0.000198      0.000003     -0.000155
     -1.65868      1.06680      7.30531         0.000321     -0.000131      0.000061
     -0.88472      1.80901      4.88971        -0.000493      0.000295     -0.000031
     -0.79469      3.51130      6.92404        -0.000170      0.000067      0.000058
     -0.74487     -1.39046      7.80089        -0.000336     -0.000402      0.000017
     -0.51111     -1.06710     11.91180        -0.000087     -0.000192      0.000079
     -4.57508      1.42848      9.90865         0.000243      0.000534      0.000505
      0.76770     -3.51144      7.72614         0.000287     -0.000010     -0.000148
      0.88695      5.51584      6.58231        -0.000084     -0.000076     -0.000169
      0.83944      1.15175      2.95066        -0.000021      0.000015      0.000542
      0.90614     -1.86695      9.83524        -0.000247     -0.000192     -0.000016
      0.94704      1.48459      6.78601         0.000105      0.000306     -0.000662
      1.57829     -4.92813      9.81850        -0.000003      0.000008     -0.000028
      1.91877     -1.13649      7.52833        -0.000403      0.000352      0.000135
      1.82173     -0.45761      4.84297         0.000426     -0.000206      0.000016
     -2.11221      1.00371     12.23504         0.000005     -0.000147      0.000028
     -5.83513     -1.31843      7.22509        -0.000036     -0.000064     -0.000140
     -1.66058      5.96649      7.20280        -0.000019      0.000211     -0.000139
      3.42805      1.19569      3.55263         0.000003      0.000152     -0.000039
      3.75596      0.86713      6.55920         0.000122     -0.000123      0.000105
      4.56753      3.37775      6.98233         0.000032     -0.000124      0.000073
     -4.60548     -1.81739      8.16278        -0.000115      0.000083     -0.000057
     -1.84815     -0.26505      8.21162        -0.000061     -0.000159      0.000056
     -1.84409     -0.32876     11.34824        -0.000043     -0.000215     -0.000021
     -0.64085      5.02012      6.36258        -0.000234      0.000051     -0.000112
     -0.55439      1.95294      6.48751        -0.000082      0.000225     -0.000239
     -0.51213      1.97716      3.32216        -0.000071      0.000179      0.000143
      0.73887     -1.95317      8.22883        -0.000322     -0.000112     -0.000024
      0.77402     -1.94874     11.43894        -0.000144     -0.000246     -0.000002
      0.93677     -5.00468      8.33243         0.000120      0.000006     -0.000087
      2.12954      0.28862      3.34143         0.000140      0.000064      0.000118
      4.98316      1.87296      6.45841         0.000138     -0.000138     -0.000024
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30339137 eV

  ML energy  without entropy=     -320.30339137  ML energy(sigma->0) =     -320.30339137

      MLFF:  cpu time      0.0114: real time      0.0116
     LOOP+:  cpu time      0.0114: real time      0.0116

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.21164351 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1892  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61410   -14.32712   -11.90182    -0.36319    -0.29504     0.06671
  in kB     -27.11015   -28.53001   -23.70043    -0.72323    -0.58751     0.13283
  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.   -27.110     -28.530     -23.700      -0.723      -0.587       0.133
  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)
 -----------------------------------------------------------------------------------
      2.16285      0.27587      6.58940         0.000019      0.000198     -0.000139
     -4.36930      2.20669      9.09153         0.000164      0.000107      0.000151
      0.76595     -1.50577      4.81293         0.000477     -0.000313      0.000024
     -0.18159     -1.03987      5.12470         0.000105     -0.000111     -0.000007
      0.70077     -1.92464      3.79894         0.000147     -0.000085      0.000014
      1.07503     -2.28999      5.51581         0.000146     -0.000051      0.000023
     -1.09999      5.14319      4.81569        -0.000188     -0.000069     -0.000051
     -4.19875     -3.35558      7.81104         0.000114      0.000064      0.000008
     -3.33710     -0.84221      7.91695        -0.000177      0.000244      0.000090
     -1.68338      0.12426      9.79029         0.000116     -0.000104      0.000016
     -1.72125      1.34034      2.46331         0.000202     -0.000005     -0.000166
     -1.65860      1.06668      7.30517         0.000315     -0.000120      0.000080
     -0.88430      1.80887      4.88969        -0.000546      0.000313     -0.000027
     -0.79473      3.51125      6.92398        -0.000167      0.000068      0.000066
     -0.74496     -1.39058      7.80098        -0.000333     -0.000391      0.000005
     -0.51112     -1.06713     11.91169        -0.000087     -0.000192      0.000091
     -4.57511      1.42860      9.90891         0.000249      0.000522      0.000481
      0.76771     -3.51152      7.72614         0.000290      0.000001     -0.000149
      0.88697      5.51578      6.58217        -0.000090     -0.000066     -0.000153
      0.83954      1.15184      2.95030        -0.000033      0.000007      0.000588
      0.90625     -1.86698      9.83520        -0.000263     -0.000191     -0.000011
      0.94717      1.48469      6.78630         0.000091      0.000298     -0.000701
      1.57835     -4.92819      9.81853        -0.000010      0.000016     -0.000033
      1.91868     -1.13655      7.52820        -0.000397      0.000363      0.000153
      1.82147     -0.45739      4.84297         0.000465     -0.000226      0.000013
     -2.11224      1.00363     12.23506         0.000007     -0.000137      0.000026
     -5.83517     -1.31844      7.22508        -0.000036     -0.000062     -0.000143
     -1.66052      5.96640      7.20292        -0.000027      0.000222     -0.000154
      3.42807      1.19565      3.55274         0.000005      0.000156     -0.000052
      3.75603      0.86703      6.55922         0.000118     -0.000112      0.000103
      4.56748      3.37772      6.98228         0.000037     -0.000120      0.000080
     -4.60553     -1.81734      8.16281        -0.000107      0.000077     -0.000064
     -1.84816     -0.26506      8.21161        -0.000059     -0.000160      0.000057
     -1.84410     -0.32877     11.34817        -0.000041     -0.000215     -0.000008
     -0.64086      5.02009      6.36257        -0.000235      0.000060     -0.000112
     -0.55426      1.95290      6.48754        -0.000111      0.000239     -0.000249
     -0.51200      1.97718      3.32209        -0.000098      0.000178      0.000156
      0.73885     -1.95324      8.22880        -0.000318     -0.000102     -0.000018
      0.77402     -1.94877     11.43889        -0.000146     -0.000241      0.000010
      0.93679     -5.00474      8.33247         0.000120      0.000018     -0.000098
      2.12953      0.28867      3.34138         0.000145      0.000054      0.000128
      4.98319      1.87292      6.45843         0.000137     -0.000133     -0.000029
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30339038 eV

  ML energy  without entropy=     -320.30339038  ML energy(sigma->0) =     -320.30339038

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.21314170 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1893  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61437   -14.32726   -11.90238    -0.36445    -0.29508     0.06715
  in kB     -27.11068   -28.53028   -23.70155    -0.72574    -0.58761     0.13372
  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.   -27.110     -28.530     -23.701      -0.726      -0.588       0.134
  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)
 -----------------------------------------------------------------------------------
      2.16286      0.27590      6.58943         0.000016      0.000195     -0.000146
     -4.36953      2.20675      9.09168         0.000188      0.000114      0.000127
      0.76558     -1.50545      4.81293         0.000508     -0.000342      0.000030
     -0.18188     -1.03948      5.12484         0.000114     -0.000122     -0.000012
      0.70027     -1.92422      3.79890         0.000159     -0.000095      0.000014
      1.07465     -2.28977      5.51571         0.000154     -0.000058      0.000024
     -1.10010      5.14323      4.81571        -0.000176     -0.000073     -0.000052
     -4.19874     -3.35552      7.81108         0.000112      0.000054      0.000002
     -3.33717     -0.84212      7.91701        -0.000170      0.000236      0.000081
     -1.68339      0.12437      9.79026         0.000117     -0.000119      0.000021
     -1.72124      1.34039      2.46340         0.000206     -0.000013     -0.000177
     -1.65852      1.06657      7.30504         0.000309     -0.000108      0.000100
     -0.88389      1.80873      4.88967        -0.000598      0.000331     -0.000022
     -0.79477      3.51121      6.92391        -0.000164      0.000068      0.000074
     -0.74504     -1.39071      7.80108        -0.000330     -0.000380     -0.000006
     -0.51113     -1.06716     11.91159        -0.000088     -0.000191      0.000102
     -4.57514      1.42872      9.90918         0.000251      0.000499      0.000467
      0.76772     -3.51159      7.72615         0.000292      0.000012     -0.000151
      0.88698      5.51571      6.58203        -0.000095     -0.000056     -0.000137
      0.83965      1.15194      2.94994        -0.000044     -0.000000      0.000634
      0.90636     -1.86701      9.83516        -0.000278     -0.000189     -0.000005
      0.94729      1.48479      6.78660         0.000078      0.000290     -0.000740
      1.57841     -4.92825      9.81856        -0.000017      0.000024     -0.000038
      1.91858     -1.13662      7.52807        -0.000390      0.000375      0.000170
      1.82120     -0.45717      4.84296         0.000504     -0.000246      0.000010
     -2.11226      1.00354     12.23509         0.000010     -0.000129      0.000024
     -5.83520     -1.31846      7.22508        -0.000036     -0.000060     -0.000145
     -1.66045      5.96632      7.20305        -0.000036      0.000233     -0.000169
      3.42809      1.19561      3.55285         0.000007      0.000160     -0.000065
      3.75609      0.86693      6.55923         0.000113     -0.000102      0.000102
      4.56744      3.37769      6.98223         0.000042     -0.000116      0.000087
     -4.60557     -1.81730      8.16285        -0.000100      0.000070     -0.000070
     -1.84817     -0.26507      8.21161        -0.000056     -0.000161      0.000056
     -1.84411     -0.32879     11.34811        -0.000039     -0.000216      0.000006
     -0.64087      5.02006      6.36256        -0.000235      0.000069     -0.000112
     -0.55412      1.95287      6.48756        -0.000140      0.000251     -0.000257
     -0.51187      1.97720      3.32203        -0.000126      0.000178      0.000169
      0.73883     -1.95330      8.22877        -0.000316     -0.000091     -0.000013
      0.77403     -1.94881     11.43884        -0.000148     -0.000234      0.000022
      0.93681     -5.00480      8.33252         0.000119      0.000029     -0.000110
      2.12952      0.28871      3.34134         0.000149      0.000044      0.000140
      4.98321      1.87288      6.45845         0.000135     -0.000127     -0.000034
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30338921 eV

  ML energy  without entropy=     -320.30338921  ML energy(sigma->0) =     -320.30338921

      MLFF:  cpu time      0.0106: real time      0.0122
     LOOP+:  cpu time      0.0106: real time      0.0122

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.21463965 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1894  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61463   -14.32740   -11.90294    -0.36571    -0.29513     0.06760
  in kB     -27.11120   -28.53057   -23.70266    -0.72826    -0.58769     0.13461
  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.   -27.111     -28.530     -23.702      -0.728      -0.588       0.135
  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)
 -----------------------------------------------------------------------------------
      2.16287      0.27592      6.58946         0.000014      0.000193     -0.000153
     -4.36976      2.20680      9.09184         0.000212      0.000123      0.000101
      0.76521     -1.50512      4.81293         0.000544     -0.000372      0.000034
     -0.18217     -1.03909      5.12497         0.000119     -0.000132     -0.000015
      0.69977     -1.92380      3.79887         0.000169     -0.000106      0.000013
      1.07428     -2.28955      5.51560         0.000162     -0.000064      0.000024
     -1.10022      5.14327      4.81573        -0.000164     -0.000078     -0.000054
     -4.19872     -3.35546      7.81112         0.000109      0.000044     -0.000003
     -3.33723     -0.84204      7.91708        -0.000165      0.000228      0.000072
     -1.68340      0.12448      9.79023         0.000118     -0.000134      0.000027
     -1.72123      1.34044      2.46349         0.000208     -0.000022     -0.000189
     -1.65845      1.06646      7.30490         0.000302     -0.000097      0.000119
     -0.88348      1.80858      4.88965        -0.000650      0.000349     -0.000018
     -0.79481      3.51116      6.92385        -0.000161      0.000070      0.000082
     -0.74512     -1.39083      7.80118        -0.000325     -0.000368     -0.000017
     -0.51114     -1.06719     11.91149        -0.000090     -0.000190      0.000113
     -4.57516      1.42885      9.90945         0.000252      0.000474      0.000454
      0.76773     -3.51167      7.72616         0.000294      0.000022     -0.000153
      0.88700      5.51565      6.58189        -0.000100     -0.000046     -0.000121
      0.83975      1.15203      2.94958        -0.000054     -0.000009      0.000679
      0.90646     -1.86705      9.83511        -0.000294     -0.000188      0.000002
      0.94742      1.48489      6.78689         0.000065      0.000282     -0.000779
      1.57847     -4.92831      9.81859        -0.000024      0.000032     -0.000043
      1.91849     -1.13668      7.52793        -0.000382      0.000387      0.000186
      1.82093     -0.45694      4.84295         0.000541     -0.000268      0.000007
     -2.11229      1.00346     12.23512         0.000012     -0.000121      0.000021
     -5.83523     -1.31847      7.22508        -0.000035     -0.000059     -0.000146
     -1.66038      5.96624      7.20318        -0.000045      0.000244     -0.000183
      3.42811      1.19558      3.55296         0.000009      0.000164     -0.000078
      3.75616      0.86683      6.55925         0.000106     -0.000093      0.000100
      4.56740      3.37766      6.98217         0.000048     -0.000113      0.000093
     -4.60562     -1.81725      8.16288        -0.000093      0.000062     -0.000077
     -1.84818     -0.26508      8.21160        -0.000051     -0.000162      0.000055
     -1.84412     -0.32880     11.34805        -0.000037     -0.000217      0.000021
     -0.64089      5.02003      6.36255        -0.000235      0.000077     -0.000111
     -0.55398      1.95283      6.48759        -0.000168      0.000260     -0.000263
     -0.51174      1.97722      3.32197        -0.000154      0.000177      0.000182
      0.73881     -1.95337      8.22874        -0.000315     -0.000078     -0.000008
      0.77403     -1.94884     11.43878        -0.000150     -0.000228      0.000034
      0.93684     -5.00486      8.33256         0.000119      0.000040     -0.000121
      2.12951      0.28876      3.34130         0.000154      0.000035      0.000152
      4.98323      1.87284      6.45847         0.000133     -0.000120     -0.000039
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30338788 eV

  ML energy  without entropy=     -320.30338788  ML energy(sigma->0) =     -320.30338788

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.21613736 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1895  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61490   -14.32757   -11.90350    -0.36698    -0.29516     0.06806
  in kB     -27.11174   -28.53089   -23.70378    -0.73079    -0.58775     0.13553
  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.   -27.112     -28.531     -23.704      -0.731      -0.588       0.136
  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)
 -----------------------------------------------------------------------------------
      2.16289      0.27595      6.58949         0.000011      0.000190     -0.000160
     -4.36999      2.20686      9.09200         0.000234      0.000123      0.000084
      0.76485     -1.50480      4.81293         0.000584     -0.000402      0.000036
     -0.18246     -1.03871      5.12510         0.000123     -0.000140     -0.000018
      0.69927     -1.92337      3.79883         0.000179     -0.000117      0.000014
      1.07390     -2.28932      5.51550         0.000170     -0.000070      0.000024
     -1.10033      5.14330      4.81574        -0.000152     -0.000082     -0.000058
     -4.19870     -3.35540      7.81116         0.000107      0.000036     -0.000008
     -3.33730     -0.84195      7.91714        -0.000159      0.000220      0.000063
     -1.68341      0.12459      9.79020         0.000119     -0.000149      0.000033
     -1.72122      1.34048      2.46357         0.000210     -0.000030     -0.000201
     -1.65837      1.06634      7.30476         0.000296     -0.000085      0.000139
     -0.88306      1.80844      4.88963        -0.000703      0.000367     -0.000015
     -0.79485      3.51112      6.92378        -0.000158      0.000074      0.000090
     -0.74521     -1.39096      7.80128        -0.000320     -0.000357     -0.000028
     -0.51114     -1.06722     11.91138        -0.000092     -0.000188      0.000124
     -4.57519      1.42897      9.90972         0.000256      0.000458      0.000432
      0.76774     -3.51174      7.72616         0.000296      0.000031     -0.000156
      0.88701      5.51559      6.58174        -0.000105     -0.000035     -0.000105
      0.83986      1.15212      2.94922        -0.000065     -0.000017      0.000724
      0.90657     -1.86708      9.83507        -0.000309     -0.000187      0.000009
      0.94755      1.48500      6.78718         0.000052      0.000274     -0.000818
      1.57853     -4.92837      9.81862        -0.000030      0.000040     -0.000048
      1.91840     -1.13673      7.52780        -0.000374      0.000399      0.000203
      1.82066     -0.45672      4.84294         0.000576     -0.000290      0.000005
     -2.11231      1.00337     12.23515         0.000015     -0.000113      0.000018
     -5.83526     -1.31848      7.22507        -0.000032     -0.000058     -0.000146
     -1.66031      5.96616      7.20330        -0.000054      0.000254     -0.000198
      3.42813      1.19554      3.55306         0.000011      0.000168     -0.000092
      3.75622      0.86673      6.55927         0.000099     -0.000084      0.000099
      4.56736      3.37763      6.98212         0.000053     -0.000110      0.000100
     -4.60566     -1.81720      8.16291        -0.000088      0.000054     -0.000083
     -1.84819     -0.26509      8.21160        -0.000045     -0.000162      0.000053
     -1.84414     -0.32882     11.34799        -0.000034     -0.000217      0.000037
     -0.64090      5.01999      6.36253        -0.000234      0.000085     -0.000109
     -0.55384      1.95280      6.48761        -0.000197      0.000267     -0.000267
     -0.51161      1.97724      3.32190        -0.000181      0.000176      0.000196
      0.73878     -1.95344      8.22871        -0.000314     -0.000064     -0.000004
      0.77403     -1.94888     11.43873        -0.000152     -0.000221      0.000044
      0.93686     -5.00492      8.33260         0.000118      0.000051     -0.000132
      2.12950      0.28880      3.34126         0.000158      0.000026      0.000165
      4.98326      1.87280      6.45849         0.000131     -0.000113     -0.000044
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30338638 eV

  ML energy  without entropy=     -320.30338638  ML energy(sigma->0) =     -320.30338638

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.21763483 E(eV): -.32030339E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1896  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61517   -14.32775   -11.90406    -0.36826    -0.29517     0.06853
  in kB     -27.11228   -28.53126   -23.70490    -0.73333    -0.58779     0.13646
  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.   -27.112     -28.531     -23.705      -0.733      -0.588       0.136
  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)
 -----------------------------------------------------------------------------------
      2.16290      0.27598      6.58952         0.000009      0.000189     -0.000166
     -4.37021      2.20692      9.09215         0.000253      0.000110      0.000080
      0.76449     -1.50447      4.81293         0.000627     -0.000432      0.000034
     -0.18275     -1.03832      5.12523         0.000126     -0.000147     -0.000020
      0.69878     -1.92295      3.79880         0.000189     -0.000128      0.000016
      1.07353     -2.28910      5.51539         0.000178     -0.000077      0.000026
     -1.10045      5.14334      4.81576        -0.000139     -0.000086     -0.000064
     -4.19868     -3.35533      7.81120         0.000104      0.000030     -0.000013
     -3.33737     -0.84187      7.91721        -0.000153      0.000211      0.000053
     -1.68342      0.12470      9.79017         0.000120     -0.000164      0.000039
     -1.72121      1.34053      2.46366         0.000211     -0.000039     -0.000214
     -1.65829      1.06623      7.30462         0.000289     -0.000072      0.000157
     -0.88265      1.80830      4.88961        -0.000757      0.000385     -0.000013
     -0.79489      3.51107      6.92372        -0.000156      0.000081      0.000098
     -0.74529     -1.39108      7.80137        -0.000312     -0.000346     -0.000039
     -0.51115     -1.06725     11.91128        -0.000095     -0.000186      0.000135
     -4.57522      1.42910      9.90999         0.000263      0.000455      0.000396
      0.76775     -3.51182      7.72617         0.000298      0.000040     -0.000158
      0.88702      5.51553      6.58160        -0.000109     -0.000025     -0.000089
      0.83997      1.15221      2.94886        -0.000074     -0.000026      0.000769
      0.90668     -1.86712      9.83503        -0.000325     -0.000186      0.000017
      0.94768      1.48510      6.78747         0.000039      0.000265     -0.000857
      1.57859     -4.92844      9.81864        -0.000037      0.000048     -0.000052
      1.91830     -1.13679      7.52767        -0.000366      0.000412      0.000219
      1.82040     -0.45650      4.84293         0.000609     -0.000315      0.000005
     -2.11234      1.00329     12.23518         0.000019     -0.000106      0.000013
     -5.83530     -1.31850      7.22507        -0.000028     -0.000057     -0.000145
     -1.66024      5.96608      7.20343        -0.000064      0.000264     -0.000212
      3.42814      1.19550      3.55317         0.000013      0.000171     -0.000106
      3.75629      0.86663      6.55929         0.000091     -0.000075      0.000097
      4.56731      3.37760      6.98207         0.000059     -0.000108      0.000107
     -4.60571     -1.81716      8.16294        -0.000083      0.000045     -0.000090
     -1.84821     -0.26510      8.21159        -0.000038     -0.000162      0.000051
     -1.84415     -0.32884     11.34792        -0.000031     -0.000217      0.000053
     -0.64092      5.01996      6.36252        -0.000232      0.000092     -0.000107
     -0.55370      1.95276      6.48764        -0.000226      0.000271     -0.000270
     -0.51147      1.97727      3.32184        -0.000209      0.000175      0.000209
      0.73876     -1.95351      8.22868        -0.000315     -0.000049      0.000000
      0.77403     -1.94891     11.43868        -0.000154     -0.000214      0.000055
      0.93688     -5.00498      8.33264         0.000117      0.000062     -0.000142
      2.12949      0.28884      3.34122         0.000163      0.000019      0.000178
      4.98328      1.87276      6.45851         0.000129     -0.000105     -0.000048
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30338470 eV

  ML energy  without entropy=     -320.30338470  ML energy(sigma->0) =     -320.30338470

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.21913207 E(eV): -.32030338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1897  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61545   -14.32795   -11.90463    -0.36955    -0.29518     0.06900
  in kB     -27.11284   -28.53165   -23.70603    -0.73589    -0.58781     0.13741
  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.   -27.113     -28.532     -23.706      -0.736      -0.588       0.137
  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)
 -----------------------------------------------------------------------------------
      2.16291      0.27601      6.58955         0.000008      0.000187     -0.000173
     -4.37044      2.20697      9.09231         0.000270      0.000091      0.000082
      0.76412     -1.50415      4.81293         0.000668     -0.000461      0.000030
     -0.18304     -1.03793      5.12537         0.000130     -0.000155     -0.000022
      0.69828     -1.92253      3.79876         0.000199     -0.000138      0.000019
      1.07316     -2.28888      5.51529         0.000186     -0.000084      0.000028
     -1.10057      5.14338      4.81577        -0.000127     -0.000091     -0.000070
     -4.19866     -3.35527      7.81124         0.000100      0.000027     -0.000018
     -3.33743     -0.84178      7.91727        -0.000148      0.000202      0.000044
     -1.68343      0.12481      9.79014         0.000121     -0.000179      0.000043
     -1.72120      1.34058      2.46375         0.000212     -0.000048     -0.000227
     -1.65821      1.06612      7.30448         0.000283     -0.000059      0.000176
     -0.88224      1.80816      4.88959        -0.000810      0.000403     -0.000011
     -0.79494      3.51103      6.92365        -0.000153      0.000090      0.000107
     -0.74538     -1.39121      7.80147        -0.000303     -0.000336     -0.000049
     -0.51116     -1.06729     11.91118        -0.000097     -0.000184      0.000146
     -4.57524      1.42923      9.91026         0.000272      0.000457      0.000353
      0.76777     -3.51189      7.72617         0.000300      0.000048     -0.000161
      0.88704      5.51546      6.58146        -0.000114     -0.000014     -0.000072
      0.84007      1.15231      2.94850        -0.000083     -0.000035      0.000813
      0.90679     -1.86715      9.83499        -0.000340     -0.000184      0.000024
      0.94781      1.48521      6.78775         0.000026      0.000257     -0.000896
      1.57865     -4.92850      9.81867        -0.000043      0.000056     -0.000056
      1.91820     -1.13685      7.52754        -0.000357      0.000424      0.000234
      1.82013     -0.45628      4.84292         0.000640     -0.000342      0.000006
     -2.11236      1.00320     12.23522         0.000023     -0.000100      0.000008
     -5.83533     -1.31851      7.22506        -0.000023     -0.000056     -0.000144
     -1.66018      5.96600      7.20356        -0.000075      0.000274     -0.000227
      3.42816      1.19547      3.55328         0.000014      0.000174     -0.000120
      3.75636      0.86653      6.55931         0.000082     -0.000066      0.000095
      4.56727      3.37757      6.98202         0.000065     -0.000107      0.000114
     -4.60575     -1.81711      8.16298        -0.000078      0.000035     -0.000098
     -1.84822     -0.26511      8.21159        -0.000032     -0.000161      0.000049
     -1.84416     -0.32885     11.34786        -0.000028     -0.000217      0.000070
     -0.64093      5.01993      6.36251        -0.000231      0.000098     -0.000103
     -0.55356      1.95273      6.48766        -0.000255      0.000273     -0.000272
     -0.51134      1.97729      3.32177        -0.000236      0.000172      0.000223
      0.73873     -1.95357      8.22866        -0.000317     -0.000031      0.000005
      0.77403     -1.94895     11.43863        -0.000157     -0.000207      0.000066
      0.93691     -5.00503      8.33269         0.000115      0.000073     -0.000153
      2.12948      0.28889      3.34118         0.000167      0.000012      0.000190
      4.98330      1.87273      6.45853         0.000126     -0.000097     -0.000053
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30338286 eV

  ML energy  without entropy=     -320.30338286  ML energy(sigma->0) =     -320.30338286

      MLFF:  cpu time      0.0099: real time      0.0151
     LOOP+:  cpu time      0.0099: real time      0.0151

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.22062909 E(eV): -.32030338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1898  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61574   -14.32815   -11.90518    -0.37083    -0.29520     0.06949
  in kB     -27.11341   -28.53206   -23.70713    -0.73845    -0.58783     0.13837
  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.   -27.113     -28.532     -23.707      -0.739      -0.588       0.138
  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)
 -----------------------------------------------------------------------------------
      2.16292      0.27604      6.58958         0.000006      0.000186     -0.000179
     -4.37067      2.20703      9.09248         0.000289      0.000076      0.000079
      0.76376     -1.50382      4.81293         0.000706     -0.000488      0.000026
     -0.18332     -1.03754      5.12550         0.000139     -0.000164     -0.000025
      0.69779     -1.92210      3.79873         0.000208     -0.000148      0.000022
      1.07279     -2.28866      5.51518         0.000195     -0.000090      0.000031
     -1.10069      5.14342      4.81579        -0.000114     -0.000095     -0.000077
     -4.19864     -3.35521      7.81128         0.000097      0.000024     -0.000023
     -3.33750     -0.84169      7.91734        -0.000142      0.000193      0.000034
     -1.68344      0.12492      9.79011         0.000121     -0.000194      0.000047
     -1.72119      1.34062      2.46384         0.000211     -0.000057     -0.000240
     -1.65812      1.06600      7.30435         0.000277     -0.000045      0.000193
     -0.88182      1.80802      4.88957        -0.000864      0.000421     -0.000011
     -0.79498      3.51098      6.92359        -0.000150      0.000100      0.000115
     -0.74547     -1.39134      7.80157        -0.000293     -0.000326     -0.000059
     -0.51117     -1.06732     11.91107        -0.000100     -0.000182      0.000158
     -4.57527      1.42936      9.91054         0.000279      0.000454      0.000315
      0.76778     -3.51197      7.72618         0.000302      0.000055     -0.000163
      0.88705      5.51540      6.58131        -0.000118     -0.000003     -0.000056
      0.84018      1.15240      2.94814        -0.000092     -0.000044      0.000857
      0.90690     -1.86719      9.83495        -0.000355     -0.000183      0.000030
      0.94794      1.48532      6.78804         0.000013      0.000248     -0.000935
      1.57871     -4.92856      9.81870        -0.000049      0.000064     -0.000060
      1.91811     -1.13691      7.52741        -0.000349      0.000436      0.000250
      1.81986     -0.45606      4.84291         0.000669     -0.000370      0.000009
     -2.11239      1.00311     12.23525         0.000027     -0.000093      0.000002
     -5.83537     -1.31853      7.22505        -0.000018     -0.000056     -0.000141
     -1.66011      5.96592      7.20368        -0.000085      0.000283     -0.000241
      3.42818      1.19543      3.55339         0.000014      0.000177     -0.000134
      3.75642      0.86643      6.55933         0.000074     -0.000056      0.000094
      4.56723      3.37753      6.98196         0.000072     -0.000106      0.000121
     -4.60580     -1.81706      8.16301        -0.000074      0.000025     -0.000106
     -1.84823     -0.26512      8.21158        -0.000026     -0.000160      0.000047
     -1.84417     -0.32887     11.34780        -0.000026     -0.000216      0.000087
     -0.64095      5.01990      6.36249        -0.000229      0.000103     -0.000099
     -0.55342      1.95270      6.48768        -0.000284      0.000274     -0.000272
     -0.51121      1.97731      3.32171        -0.000262      0.000169      0.000237
      0.73871     -1.95364      8.22863        -0.000318     -0.000013      0.000009
      0.77403     -1.94898     11.43858        -0.000160     -0.000200      0.000076
      0.93693     -5.00509      8.33273         0.000114      0.000085     -0.000164
      2.12948      0.28893      3.34114         0.000172      0.000007      0.000202
      4.98333      1.87269      6.45855         0.000123     -0.000090     -0.000057
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30338085 eV

  ML energy  without entropy=     -320.30338085  ML energy(sigma->0) =     -320.30338085

      MLFF:  cpu time      0.0100: real time      0.0146
     LOOP+:  cpu time      0.0100: real time      0.0146

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.22212589 E(eV): -.32030338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1899  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61603   -14.32836   -11.90572    -0.37212    -0.29522     0.06998
  in kB     -27.11399   -28.53248   -23.70820    -0.74102    -0.58788     0.13935
  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.   -27.114     -28.532     -23.708      -0.741      -0.588       0.139
  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)
 -----------------------------------------------------------------------------------
      2.16294      0.27607      6.58961         0.000005      0.000185     -0.000185
     -4.37090      2.20709      9.09264         0.000311      0.000074      0.000063
      0.76340     -1.50350      4.81293         0.000741     -0.000514      0.000024
     -0.18361     -1.03716      5.12563         0.000151     -0.000173     -0.000029
      0.69730     -1.92168      3.79870         0.000219     -0.000158      0.000023
      1.07242     -2.28843      5.51508         0.000204     -0.000096      0.000034
     -1.10081      5.14345      4.81580        -0.000101     -0.000099     -0.000082
     -4.19862     -3.35514      7.81132         0.000093      0.000022     -0.000028
     -3.33757     -0.84160      7.91740        -0.000135      0.000184      0.000025
     -1.68344      0.12503      9.79008         0.000122     -0.000210      0.000050
     -1.72118      1.34067      2.46393         0.000210     -0.000066     -0.000254
     -1.65804      1.06588      7.30421         0.000271     -0.000031      0.000211
     -0.88141      1.80787      4.88955        -0.000917      0.000439     -0.000010
     -0.79502      3.51094      6.92352        -0.000148      0.000111      0.000123
     -0.74556     -1.39147      7.80167        -0.000281     -0.000316     -0.000070
     -0.51118     -1.06735     11.91097        -0.000101     -0.000180      0.000169
     -4.57529      1.42949      9.91082         0.000282      0.000439      0.000290
      0.76780     -3.51204      7.72618         0.000304      0.000063     -0.000166
      0.88706      5.51533      6.58117        -0.000122      0.000007     -0.000039
      0.84029      1.15249      2.94778        -0.000102     -0.000054      0.000901
      0.90700     -1.86722      9.83490        -0.000371     -0.000182      0.000035
      0.94807      1.48543      6.78833         0.000001      0.000239     -0.000973
      1.57877     -4.92862      9.81873        -0.000054      0.000073     -0.000063
      1.91801     -1.13696      7.52727        -0.000341      0.000447      0.000267
      1.81960     -0.45584      4.84290         0.000696     -0.000401      0.000013
     -2.11241      1.00302     12.23528         0.000031     -0.000086     -0.000004
     -5.83540     -1.31854      7.22505        -0.000012     -0.000055     -0.000139
     -1.66004      5.96584      7.20381        -0.000096      0.000292     -0.000256
      3.42820      1.19540      3.55350         0.000014      0.000179     -0.000148
      3.75649      0.86633      6.55935         0.000066     -0.000047      0.000092
      4.56719      3.37750      6.98191         0.000078     -0.000105      0.000128
     -4.60584     -1.81702      8.16304        -0.000068      0.000014     -0.000115
     -1.84824     -0.26513      8.21158        -0.000021     -0.000159      0.000047
     -1.84419     -0.32889     11.34774        -0.000024     -0.000215      0.000103
     -0.64096      5.01987      6.36248        -0.000227      0.000109     -0.000096
     -0.55328      1.95266      6.48771        -0.000313      0.000274     -0.000272
     -0.51108      1.97733      3.32164        -0.000289      0.000165      0.000251
      0.73868     -1.95371      8.22860        -0.000319      0.000006      0.000014
      0.77403     -1.94902     11.43852        -0.000163     -0.000193      0.000088
      0.93695     -5.00515      8.33277         0.000112      0.000096     -0.000174
      2.12947      0.28898      3.34110         0.000177      0.000002      0.000214
      4.98335      1.87265      6.45858         0.000119     -0.000082     -0.000061
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30337867 eV

  ML energy  without entropy=     -320.30337867  ML energy(sigma->0) =     -320.30337867

      MLFF:  cpu time      0.0103: real time      0.0127
     LOOP+:  cpu time      0.0103: real time      0.0127

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.22362244 E(eV): -.32030338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1900  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61632   -14.32858   -11.90625    -0.37342    -0.29525     0.07047
  in kB     -27.11457   -28.53291   -23.70925    -0.74360    -0.58793     0.14033
  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.   -27.114     -28.533     -23.709      -0.744      -0.588       0.140
  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)
 -----------------------------------------------------------------------------------
      2.16295      0.27610      6.58964         0.000004      0.000185     -0.000191
     -4.37113      2.20715      9.09280         0.000335      0.000083      0.000037
      0.76304     -1.50318      4.81293         0.000774     -0.000540      0.000023
     -0.18389     -1.03677      5.12577         0.000164     -0.000184     -0.000032
      0.69680     -1.92126      3.79866         0.000229     -0.000168      0.000023
      1.07205     -2.28821      5.51498         0.000213     -0.000100      0.000036
     -1.10093      5.14349      4.81582        -0.000088     -0.000103     -0.000087
     -4.19860     -3.35508      7.81136         0.000089      0.000020     -0.000033
     -3.33764     -0.84151      7.91747        -0.000127      0.000175      0.000016
     -1.68345      0.12514      9.79005         0.000123     -0.000226      0.000052
     -1.72117      1.34072      2.46401         0.000209     -0.000074     -0.000268
     -1.65796      1.06577      7.30407         0.000264     -0.000016      0.000228
     -0.88100      1.80773      4.88953        -0.000971      0.000458     -0.000009
     -0.79507      3.51089      6.92346        -0.000145      0.000121      0.000131
     -0.74565     -1.39161      7.80177        -0.000270     -0.000305     -0.000080
     -0.51119     -1.06739     11.91087        -0.000102     -0.000179      0.000181
     -4.57531      1.42963      9.91110         0.000283      0.000413      0.000275
      0.76781     -3.51212      7.72618         0.000305      0.000070     -0.000169
      0.88708      5.51527      6.58102        -0.000127      0.000017     -0.000021
      0.84039      1.15259      2.94743        -0.000111     -0.000062      0.000945
      0.90711     -1.86726      9.83486        -0.000386     -0.000180      0.000039
      0.94821      1.48554      6.78861        -0.000012      0.000230     -0.001012
      1.57884     -4.92869      9.81876        -0.000060      0.000081     -0.000066
      1.91790     -1.13702      7.52714        -0.000334      0.000458      0.000283
      1.81934     -0.45562      4.84290         0.000723     -0.000432      0.000019
     -2.11244      1.00293     12.23531         0.000035     -0.000078     -0.000009
     -5.83543     -1.31856      7.22504        -0.000007     -0.000055     -0.000136
     -1.65997      5.96577      7.20393        -0.000107      0.000301     -0.000270
      3.42822      1.19537      3.55361         0.000013      0.000181     -0.000163
      3.75656      0.86623      6.55937         0.000058     -0.000036      0.000089
      4.56714      3.37747      6.98186         0.000085     -0.000103      0.000135
     -4.60589     -1.81697      8.16308        -0.000063      0.000004     -0.000124
     -1.84825     -0.26514      8.21157        -0.000017     -0.000159      0.000048
     -1.84420     -0.32890     11.34767        -0.000022     -0.000213      0.000118
     -0.64098      5.01983      6.36246        -0.000225      0.000114     -0.000092
     -0.55314      1.95263      6.48773        -0.000342      0.000274     -0.000272
     -0.51095      1.97736      3.32158        -0.000315      0.000160      0.000264
      0.73866     -1.95378      8.22857        -0.000319      0.000025      0.000019
      0.77403     -1.94905     11.43847        -0.000166     -0.000186      0.000099
      0.93698     -5.00521      8.33281         0.000111      0.000107     -0.000184
      2.12946      0.28903      3.34106         0.000183     -0.000003      0.000225
      4.98338      1.87261      6.45860         0.000114     -0.000075     -0.000066
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30337632 eV

  ML energy  without entropy=     -320.30337632  ML energy(sigma->0) =     -320.30337632

      MLFF:  cpu time      0.0112: real time      0.0119
     LOOP+:  cpu time      0.0112: real time      0.0119

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.22511876 E(eV): -.32030338E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1901  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61663   -14.32890   -11.90697    -0.37476    -0.29541     0.07091
  in kB     -27.11518   -28.53354   -23.71068    -0.74627    -0.58826     0.14121
  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.   -27.115     -28.533     -23.711      -0.746      -0.588       0.141
  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)
 -----------------------------------------------------------------------------------
      2.16296      0.27613      6.58967         0.000003      0.000184     -0.000197
     -4.37135      2.20721      9.09296         0.000373      0.000124      0.000060
      0.76268     -1.50285      4.81293         0.000809     -0.000570      0.000024
     -0.18418     -1.03639      5.12590         0.000176     -0.000193     -0.000035
      0.69631     -1.92084      3.79863         0.000240     -0.000178      0.000022
      1.07169     -2.28799      5.51487         0.000222     -0.000103      0.000037
     -1.10105      5.14353      4.81583        -0.000075     -0.000107     -0.000089
     -4.19858     -3.35502      7.81140         0.000085      0.000017     -0.000038
     -3.33771     -0.84142      7.91754        -0.000119      0.000166      0.000007
     -1.68346      0.12525      9.79002         0.000124     -0.000242      0.000053
     -1.72115      1.34077      2.46410         0.000208     -0.000082     -0.000282
     -1.65787      1.06565      7.30393         0.000258     -0.000002      0.000245
     -0.88059      1.80760      4.88951        -0.001025      0.000476     -0.000008
     -0.79511      3.51085      6.92339        -0.000142      0.000129      0.000138
     -0.74574     -1.39174      7.80187        -0.000258     -0.000294     -0.000091
     -0.51120     -1.06742     11.91076        -0.000101     -0.000177      0.000194
     -4.57534      1.42977      9.91139         0.000284      0.000388      0.000259
      0.76783     -3.51219      7.72619         0.000307      0.000078     -0.000172
      0.88709      5.51521      6.58087        -0.000131      0.000027     -0.000004
      0.84050      1.15268      2.94707        -0.000121     -0.000071      0.000989
      0.90722     -1.86730      9.83482        -0.000401     -0.000178      0.000042
      0.94834      1.48565      6.78889        -0.000025      0.000221     -0.001050
      1.57890     -4.92875      9.81879        -0.000066      0.000089     -0.000069
      1.91780     -1.13707      7.52701        -0.000326      0.000469      0.000300
      1.81907     -0.45540      4.84289         0.000750     -0.000464      0.000024
     -2.11246      1.00285     12.23534         0.000039     -0.000069     -0.000014
     -5.83547     -1.31858      7.22503        -0.000004     -0.000054     -0.000135
     -1.65990      5.96569      7.20406        -0.000118      0.000310     -0.000284
      3.42824      1.19533      3.55372         0.000012      0.000183     -0.000177
      3.75663      0.86612      6.55939         0.000051     -0.000025      0.000087
      4.56710      3.37743      6.98181         0.000091     -0.000101      0.000142
     -4.60593     -1.81692      8.16311        -0.000056     -0.000006     -0.000133
     -1.84826     -0.26515      8.21157        -0.000014     -0.000159      0.000049
     -1.84421     -0.32892     11.34761        -0.000021     -0.000211      0.000133
     -0.64100      5.01980      6.36245        -0.000224      0.000121     -0.000090
     -0.55300      1.95260      6.48775        -0.000371      0.000275     -0.000272
     -0.51082      1.97738      3.32152        -0.000342      0.000156      0.000277
      0.73863     -1.95385      8.22854        -0.000331      0.000011     -0.000026
      0.77403     -1.94909     11.43842        -0.000169     -0.000180      0.000112
      0.93700     -5.00527      8.33286         0.000110      0.000119     -0.000194
      2.12945      0.28907      3.34102         0.000188     -0.000008      0.000235
      4.98340      1.87257      6.45862         0.000108     -0.000069     -0.000070
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30337380 eV

  ML energy  without entropy=     -320.30337380  ML energy(sigma->0) =     -320.30337380

      MLFF:  cpu time      0.0116: real time      0.0118
     LOOP+:  cpu time      0.0116: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.22661483 E(eV): -.32030337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1902  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61691   -14.32914   -11.90750    -0.37608    -0.29543     0.07142
  in kB     -27.11574   -28.53403   -23.71174    -0.74889    -0.58830     0.14222
  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.   -27.116     -28.534     -23.712      -0.749      -0.588       0.142
  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)
 -----------------------------------------------------------------------------------
      2.16298      0.27616      6.58970         0.000002      0.000183     -0.000202
     -4.37158      2.20727      9.09313         0.000396      0.000125      0.000040
      0.76232     -1.50253      4.81293         0.000845     -0.000602      0.000024
     -0.18446     -1.03601      5.12604         0.000185     -0.000200     -0.000037
      0.69582     -1.92042      3.79860         0.000251     -0.000188      0.000021
      1.07132     -2.28777      5.51477         0.000231     -0.000105      0.000039
     -1.10117      5.14357      4.81585        -0.000062     -0.000111     -0.000090
     -4.19856     -3.35495      7.81144         0.000082      0.000012     -0.000044
     -3.33778     -0.84133      7.91761        -0.000109      0.000157     -0.000003
     -1.68346      0.12535      9.78999         0.000126     -0.000258      0.000054
     -1.72114      1.34081      2.46419         0.000207     -0.000090     -0.000295
     -1.65778      1.06553      7.30379         0.000251      0.000011      0.000263
     -0.88018      1.80746      4.88949        -0.001078      0.000494     -0.000006
     -0.79516      3.51080      6.92333        -0.000138      0.000136      0.000146
     -0.74584     -1.39188      7.80197        -0.000248     -0.000282     -0.000102
     -0.51122     -1.06746     11.91066        -0.000100     -0.000177      0.000207
     -4.57536      1.42990      9.91167         0.000287      0.000369      0.000235
      0.76785     -3.51227      7.72619         0.000308      0.000085     -0.000175
      0.88710      5.51514      6.58072        -0.000134      0.000037      0.000014
      0.84061      1.15277      2.94672        -0.000132     -0.000078      0.001033
      0.90732     -1.86733      9.83477        -0.000416     -0.000177      0.000043
      0.94847      1.48577      6.78918        -0.000038      0.000213     -0.001088
      1.57896     -4.92881      9.81882        -0.000072      0.000097     -0.000072
      1.91770     -1.13712      7.52688        -0.000319      0.000479      0.000317
      1.81881     -0.45518      4.84288         0.000778     -0.000496      0.000030
     -2.11249      1.00276     12.23537         0.000043     -0.000059     -0.000018
     -5.83550     -1.31859      7.22502        -0.000001     -0.000053     -0.000134
     -1.65984      5.96561      7.20418        -0.000129      0.000320     -0.000298
      3.42826      1.19530      3.55383         0.000011      0.000186     -0.000191
      3.75670      0.86602      6.55941         0.000045     -0.000013      0.000084
      4.56706      3.37740      6.98176         0.000098     -0.000099      0.000150
     -4.60598     -1.81687      8.16314        -0.000048     -0.000015     -0.000143
     -1.84827     -0.26516      8.21156        -0.000013     -0.000159      0.000051
     -1.84422     -0.32894     11.34755        -0.000021     -0.000209      0.000145
     -0.64101      5.01977      6.36244        -0.000224      0.000129     -0.000088
     -0.55286      1.95256      6.48778        -0.000399      0.000278     -0.000273
     -0.51069      1.97740      3.32145        -0.000368      0.000151      0.000289
      0.73860     -1.95392      8.22851        -0.000327      0.000031     -0.000017
      0.77403     -1.94913     11.43837        -0.000171     -0.000174      0.000124
      0.93703     -5.00533      8.33290         0.000110      0.000130     -0.000204
      2.12944      0.28912      3.34098         0.000193     -0.000015      0.000244
      4.98343      1.87252      6.45864         0.000102     -0.000063     -0.000075
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30337112 eV

  ML energy  without entropy=     -320.30337112  ML energy(sigma->0) =     -320.30337112

      MLFF:  cpu time      0.0115: real time      0.0118
     LOOP+:  cpu time      0.0115: real time      0.0118

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.22811068 E(eV): -.32030337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1903  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61719   -14.32940   -11.90804    -0.37740    -0.29544     0.07193
  in kB     -27.11629   -28.53455   -23.71282    -0.75153    -0.58832     0.14325
  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.   -27.116     -28.534     -23.713      -0.752      -0.588       0.143
  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)
 -----------------------------------------------------------------------------------
      2.16299      0.27619      6.58973         0.000001      0.000181     -0.000207
     -4.37181      2.20733      9.09329         0.000416      0.000114      0.000034
      0.76197     -1.50221      4.81293         0.000882     -0.000636      0.000023
     -0.18474     -1.03562      5.12617         0.000190     -0.000206     -0.000037
      0.69533     -1.92000      3.79856         0.000263     -0.000197      0.000020
      1.07096     -2.28755      5.51466         0.000241     -0.000108      0.000041
     -1.10130      5.14360      4.81587        -0.000048     -0.000115     -0.000090
     -4.19854     -3.35489      7.81148         0.000078      0.000005     -0.000049
     -3.33785     -0.84124      7.91767        -0.000099      0.000148     -0.000012
     -1.68347      0.12546      9.78996         0.000127     -0.000274      0.000055
     -1.72113      1.34086      2.46428         0.000207     -0.000097     -0.000307
     -1.65770      1.06541      7.30365         0.000243      0.000025      0.000281
     -0.87977      1.80732      4.88947        -0.001132      0.000513     -0.000003
     -0.79521      3.51076      6.92327        -0.000134      0.000139      0.000154
     -0.74593     -1.39202      7.80207        -0.000239     -0.000268     -0.000115
     -0.51123     -1.06749     11.91056        -0.000099     -0.000176      0.000221
     -4.57538      1.43004      9.91196         0.000292      0.000362      0.000199
      0.76787     -3.51235      7.72619         0.000308      0.000091     -0.000179
      0.88712      5.51508      6.58058        -0.000138      0.000046      0.000033
      0.84071      1.15287      2.94636        -0.000144     -0.000085      0.001077
      0.90743     -1.86737      9.83473        -0.000432     -0.000175      0.000042
      0.94861      1.48588      6.78946        -0.000051      0.000204     -0.001126
      1.57902     -4.92887      9.81885        -0.000077      0.000105     -0.000075
      1.91759     -1.13718      7.52675        -0.000312      0.000489      0.000334
      1.81855     -0.45496      4.84287         0.000807     -0.000526      0.000034
     -2.11251      1.00266     12.23540         0.000047     -0.000047     -0.000022
     -5.83554     -1.31861      7.22502        -0.000000     -0.000051     -0.000133
     -1.65977      5.96553      7.20431        -0.000140      0.000329     -0.000311
      3.42828      1.19526      3.55394         0.000011      0.000188     -0.000205
      3.75677      0.86591      6.55943         0.000039     -0.000000      0.000081
      4.56701      3.37737      6.98170         0.000105     -0.000096      0.000157
     -4.60603     -1.81683      8.16317        -0.000038     -0.000023     -0.000152
     -1.84829     -0.26517      8.21156        -0.000013     -0.000160      0.000054
     -1.84424     -0.32896     11.34748        -0.000021     -0.000207      0.000157
     -0.64103      5.01974      6.36242        -0.000224      0.000137     -0.000087
     -0.55272      1.95253      6.48780        -0.000428      0.000284     -0.000275
     -0.51056      1.97743      3.32139        -0.000396      0.000147      0.000300
      0.73857     -1.95399      8.22848        -0.000321      0.000052     -0.000005
      0.77403     -1.94917     11.43831        -0.000172     -0.000169      0.000135
      0.93705     -5.00539      8.33294         0.000110      0.000141     -0.000214
      2.12943      0.28916      3.34094         0.000198     -0.000023      0.000254
      4.98346      1.87248      6.45866         0.000095     -0.000057     -0.000080
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30336827 eV

  ML energy  without entropy=     -320.30336827  ML energy(sigma->0) =     -320.30336827

      MLFF:  cpu time      0.0115: real time      0.0117
     LOOP+:  cpu time      0.0115: real time      0.0117

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.22960630 E(eV): -.32030337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1904  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61745   -14.32968   -11.90859    -0.37874    -0.29545     0.07246
  in kB     -27.11683   -28.53510   -23.71392    -0.75419    -0.58834     0.14429
  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.   -27.117     -28.535     -23.714      -0.754      -0.588       0.144
  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)
 -----------------------------------------------------------------------------------
      2.16300      0.27622      6.58975         0.000000      0.000179     -0.000212
     -4.37204      2.20739      9.09346         0.000434      0.000096      0.000034
      0.76161     -1.50189      4.81293         0.000918     -0.000671      0.000019
     -0.18502     -1.03524      5.12630         0.000193     -0.000211     -0.000037
      0.69484     -1.91958      3.79853         0.000275     -0.000205      0.000020
      1.07059     -2.28733      5.51456         0.000251     -0.000112      0.000045
     -1.10142      5.14364      4.81588        -0.000034     -0.000118     -0.000089
     -4.19852     -3.35482      7.81152         0.000074     -0.000004     -0.000055
     -3.33792     -0.84115      7.91774        -0.000089      0.000138     -0.000021
     -1.68348      0.12557      9.78992         0.000128     -0.000290      0.000056
     -1.72111      1.34091      2.46436         0.000208     -0.000104     -0.000320
     -1.65761      1.06529      7.30351         0.000234      0.000037      0.000299
     -0.87936      1.80718      4.88945        -0.001185      0.000531      0.000000
     -0.79526      3.51071      6.92320        -0.000130      0.000141      0.000162
     -0.74603     -1.39215      7.80217        -0.000232     -0.000253     -0.000128
     -0.51124     -1.06753     11.91045        -0.000097     -0.000175      0.000235
     -4.57540      1.43019      9.91225         0.000299      0.000361      0.000155
      0.76789     -3.51242      7.72619         0.000309      0.000098     -0.000182
      0.88713      5.51501      6.58043        -0.000142      0.000055      0.000051
      0.84082      1.15296      2.94601        -0.000155     -0.000092      0.001120
      0.90753     -1.86741      9.83469        -0.000447     -0.000174      0.000041
      0.94874      1.48600      6.78973        -0.000064      0.000195     -0.001164
      1.57908     -4.92894      9.81888        -0.000083      0.000113     -0.000079
      1.91748     -1.13723      7.52662        -0.000305      0.000498      0.000351
      1.81829     -0.45474      4.84286         0.000837     -0.000555      0.000038
     -2.11254      1.00257     12.23543         0.000051     -0.000035     -0.000025
     -5.83557     -1.31862      7.22501        -0.000000     -0.000050     -0.000133
     -1.65970      5.96546      7.20443        -0.000151      0.000339     -0.000325
      3.42830      1.19523      3.55405         0.000011      0.000191     -0.000219
      3.75684      0.86581      6.55945         0.000033      0.000013      0.000077
      4.56697      3.37733      6.98165         0.000111     -0.000092      0.000165
     -4.60608     -1.81678      8.16321        -0.000028     -0.000030     -0.000161
     -1.84830     -0.26519      8.21155        -0.000013     -0.000162      0.000057
     -1.84425     -0.32898     11.34742        -0.000020     -0.000204      0.000166
     -0.64105      5.01971      6.36241        -0.000224      0.000146     -0.000087
     -0.55258      1.95250      6.48782        -0.000457      0.000292     -0.000278
     -0.51042      1.97745      3.32133        -0.000423      0.000142      0.000311
      0.73854     -1.95406      8.22845        -0.000312      0.000072      0.000008
      0.77403     -1.94921     11.43826        -0.000173     -0.000165      0.000145
      0.93708     -5.00545      8.33298         0.000110      0.000153     -0.000223
      2.12943      0.28921      3.34090         0.000201     -0.000033      0.000263
      4.98348      1.87244      6.45868         0.000088     -0.000051     -0.000085
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30336524 eV

  ML energy  without entropy=     -320.30336524  ML energy(sigma->0) =     -320.30336524

      MLFF:  cpu time      0.0099: real time      0.0179
     LOOP+:  cpu time      0.0099: real time      0.0179

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.23110169 E(eV): -.32030337E+03


--------------------------------------------------------------------------------------------------------




--------------------------------------- Ionic step     1905  -------------------------------------------



  ML FORCE on cell =-STRESS in cart. coord. units (eV/cell)
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Total:    -13.61772   -14.32997   -11.90915    -0.38007    -0.29546     0.07299
  in kB     -27.11735   -28.53568   -23.71502    -0.75685    -0.58836     0.14534
  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.   -27.117     -28.536     -23.715      -0.757      -0.588       0.145
  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)
 -----------------------------------------------------------------------------------
      2.16301      0.27625      6.58978        -0.000001      0.000176     -0.000217
     -4.37226      2.20746      9.09363         0.000453      0.000081      0.000031
      0.76126     -1.50156      4.81293         0.000951     -0.000705      0.000015
     -0.18530     -1.03486      5.12644         0.000197     -0.000218     -0.000038
      0.69435     -1.91916      3.79850         0.000287     -0.000214      0.000021
      1.07023     -2.28711      5.51445         0.000261     -0.000118      0.000049
     -1.10155      5.14368      4.81589        -0.000020     -0.000122     -0.000087
     -4.19850     -3.35476      7.81156         0.000070     -0.000015     -0.000060
     -3.33799     -0.84105      7.91781        -0.000079      0.000128     -0.000030
     -1.68348      0.12568      9.78989         0.000130     -0.000307      0.000058
     -1.72110      1.34095      2.46445         0.000209     -0.000111     -0.000332
     -1.65752      1.06517      7.30338         0.000225      0.000049      0.000318
     -0.87895      1.80704      4.88943        -0.001237      0.000549      0.000004
     -0.79530      3.51067      6.92314        -0.000126      0.000141      0.000169
     -0.74612     -1.39230      7.80227        -0.000225     -0.000238     -0.000142
     -0.51125     -1.06757     11.91035        -0.000095     -0.000174      0.000250
     -4.57542      1.43033      9.91254         0.000305      0.000357      0.000114
      0.76791     -3.51250      7.72619         0.000309      0.000105     -0.000186
      0.88714      5.51494      6.58028        -0.000145      0.000064      0.000070
      0.84093      1.15306      2.94566        -0.000167     -0.000099      0.001164
      0.90763     -1.86745      9.83464        -0.000463     -0.000172      0.000041
      0.94887      1.48611      6.79001        -0.000077      0.000187     -0.001201
      1.57915     -4.92900      9.81891        -0.000090      0.000120     -0.000082
      1.91738     -1.13728      7.52648        -0.000298      0.000508      0.000367
      1.81803     -0.45452      4.84285         0.000870     -0.000583      0.000041
     -2.11256      1.00248     12.23546         0.000055     -0.000022     -0.000028
     -5.83561     -1.31864      7.22500        -0.000001     -0.000048     -0.000134
     -1.65963      5.96538      7.20456        -0.000162      0.000349     -0.000338
      3.42832      1.19520      3.55416         0.000011      0.000194     -0.000232
      3.75691      0.86570      6.55947         0.000027      0.000026      0.000073
      4.56693      3.37730      6.98160         0.000118     -0.000088      0.000172
     -4.60612     -1.81673      8.16324        -0.000016     -0.000036     -0.000169
     -1.84831     -0.26520      8.21155        -0.000014     -0.000164      0.000060
     -1.84426     -0.32900     11.34736        -0.000020     -0.000201      0.000175
     -0.64107      5.01967      6.36239        -0.000226      0.000156     -0.000086
     -0.55244      1.95247      6.48784        -0.000486      0.000302     -0.000283
     -0.51029      1.97748      3.32126        -0.000452      0.000138      0.000321
      0.73852     -1.95413      8.22842        -0.000302      0.000092      0.000023
      0.77403     -1.94925     11.43821        -0.000173     -0.000161      0.000154
      0.93710     -5.00551      8.33303         0.000110      0.000165     -0.000231
      2.12942      0.28926      3.34086         0.000204     -0.000044      0.000272
      4.98351      1.87240      6.45870         0.000082     -0.000045     -0.000090
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.000000


--------------------------------------------------------------------------------------------------------



  ML FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy ML TOTEN  =      -320.30336205 eV

  ML energy  without entropy=     -320.30336205  ML energy(sigma->0) =     -320.30336205

      MLFF:  cpu time      0.0111: real time      0.0123
     LOOP+:  cpu time      0.0111: real time      0.0123

  DAMPED VELOCITY VERLET ALGORITHM: 
  -----------------------------------------------------------
    IRC (A):  -3.23259687 E(eV): -.32030336E+03


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
      MLFF:  cpu time      0.0048: real time      0.0049
     LOOP+:  cpu time      0.0048: real time      0.0049

 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):       27.508
                            User time (sec):       24.874
                          System time (sec):        2.634
                         Elapsed time (sec):       33.563
  
                   Maximum memory used (kb):     1566020.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        23347
                          Major page faults:       132453
                 Voluntary context switches:         2046
 
 PROFILE, used timers:      48
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           33.634170                                1   1
    2      splcof                                0.000306                             74   2
    3      splval                                0.000000                              5   2
    4      crpa_reader                           0.000019                              1   2
    5      inisym                                0.003348                              1   2
    6        posmap                                0.000004                            2   3
    7      def_element_order                     0.000881                              1   2
    8      def_system_order                      0.000001                              1   2
    9      estimate_memory                       0.000068                              1   2
   10      set_ff_par                            5.467915                              1   2
   11        set_size_design_matrix_istart1        0.000000                            1   3
   12        read_ffcar                            2.968500                            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             0.030672                              2   2
   18      init_list_new                         0.000010                              1   2
   19      store_wmat_in_all_processes           0.000554                              1   2
   20      store_cmat_in_all_processes           0.187337                              1   2
   21      ml_fast_pslocconf_tims_weights        0.003902                              1   2
   22      ml_fast_calculate_helping_maps        0.020388                              1   2
   23      m_max_i                               0.000009                              1   2
   24      set_abn_st                            0.014856                           1905   2
   25      pes_ff                               13.985149                           1905   2
   26        manybody                             13.946542                         1905   3
   27          st_manybody                           0.216098                       1905   4
   28          fmat_new_mb                          13.703684                       1905   4
   29            inside1                               0.758636                     1905   5
   30            inside2                               1.904999                     1905   5
   31              ml_fast_d0_d1_clm_fmat_new_mb         1.526404                  20955   6
   32              ml_fast_d0c00_soap_fmat_new_mb        0.006553                  20955   6
   33              ml_fast_d0ps_soap_fmat_new_mb         0.335282                  20955   6
   34              ml_fast_normalization_d0_fmat_        0.017763                  20955   6
   35            inside3                              10.906359                     1905   5
   36              ml_fast_dgemm_soap1                   0.460199                   7620   6
   37              ml_fast_gather_soap_c00               0.018672                   7620   6
   38              ml_fast_dgemm_soap2                   3.404221                   7620   6
   39              ml_fast_gather_soap_ps                0.015464                   7620   6
   40              ml_fast_gather_soap_all               0.184361                   7620   6
   41              ml_fast_energy                        0.013042                   7620   6
   42              ml_fast_calculate_l_i                 4.401017                   7620   6
   43              ml_fast_fmat_l_times_der_p            1.850615                   7620   6
   44              ml_fast_fmat_calculate_force_s        0.515280                   7620   6
   45            ml_fast_allred_en_fo_str              0.118236                     1905   5
   46          zmat_new_mb                           0.013790                       1905   4
   47      change_criteria                       0.000192                           1905   2
   48      give_from_ff_to_vasp                  0.000935                           1905   2
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             13.917623           1
 ml_fast_calculate_l_i                   4.401017        7620
 ml_fast_dgemm_soap2                     3.404221        7620
 read_ffcar                              2.968500           1
 set_ff_par                              2.499415           1
 ml_fast_fmat_l_times_der_p              1.850615        7620
 ml_fast_d0_d1_clm_fmat_new_mb           1.526404       20955
 inside1                                 0.758636        1905
 ml_fast_fmat_calculate_force_s          0.515280        7620
 ml_fast_dgemm_soap1                     0.460199        7620
 ml_fast_d0ps_soap_fmat_new_mb           0.335282       20955
 st_manybody                             0.216098        1905
 store_cmat_in_all_processes             0.187337           1
 ml_fast_gather_soap_all                 0.184361        7620
 ml_fast_allred_en_fo_str                0.118236        1905
 inside3                                 0.043489        1905
 pes_ff                                  0.038607        1905
 store_ps_in_all_processes               0.030672           2
 ml_fast_calculate_helping_maps          0.020388           1
 inside2                                 0.018996        1905
 ml_fast_gather_soap_c00                 0.018672        7620
 ml_fast_normalization_d0_fmat_          0.017763       20955
 ml_fast_gather_soap_ps                  0.015464        7620
 fmat_new_mb                             0.015455        1905
 set_abn_st                              0.014856        1905
 zmat_new_mb                             0.013790        1905
 ml_fast_energy                          0.013042        7620
 manybody                                0.012970        1905
 ml_fast_d0c00_soap_fmat_new_mb          0.006553       20955
 ml_fast_pslocconf_tims_weights          0.003902           1
 inisym                                  0.003344           1
 give_from_ff_to_vasp                    0.000935        1905
 def_element_order                       0.000881           1
 store_wmat_in_all_processes             0.000554           1
 splcof                                  0.000306          74
 change_criteria                         0.000192        1905
 estimate_memory                         0.000068           1
 crpa_reader                             0.000019           1
 init_list_new                           0.000010           1
 m_max_i                                 0.000009           1
 posmap                                  0.000004           2
 set_ab_par                              0.000004           1
 def_system_order                        0.000001           1
 UPDATE_BOX_LIST_INIT                    0.000001           2
 set_size_design_matrix_istart1          0.000000           1
 splval                                  0.000000           5
 UPDATE_BOX_LIST                         0.000000           1
 MAKE_BOX_PARAMS                         0.000000           1
 ---------------------------------------------------------------
  summed up times    33.6341700553894     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             33.634170           1
 pes_ff                                 13.985149        1905
 manybody                               13.946542        1905
 fmat_new_mb                            13.703684        1905
 inside3                                10.906359        1905
 set_ff_par                              5.467915           1
 ml_fast_calculate_l_i                   4.401017        7620
 ml_fast_dgemm_soap2                     3.404221        7620
 read_ffcar                              2.968500           1
 inside2                                 1.904999        1905
 ml_fast_fmat_l_times_der_p              1.850615        7620
 ml_fast_d0_d1_clm_fmat_new_mb           1.526404       20955
 inside1                                 0.758636        1905
 ml_fast_fmat_calculate_force_s          0.515280        7620
 ml_fast_dgemm_soap1                     0.460199        7620
 ml_fast_d0ps_soap_fmat_new_mb           0.335282       20955
 st_manybody                             0.216098        1905
 store_cmat_in_all_processes             0.187337           1
 ml_fast_gather_soap_all                 0.184361        7620
 ml_fast_allred_en_fo_str                0.118236        1905
 store_ps_in_all_processes               0.030672           2
 ml_fast_calculate_helping_maps          0.020388           1
 ml_fast_gather_soap_c00                 0.018672        7620
 ml_fast_normalization_d0_fmat_          0.017763       20955
 ml_fast_gather_soap_ps                  0.015464        7620
 set_abn_st                              0.014856        1905
 zmat_new_mb                             0.013790        1905
 ml_fast_energy                          0.013042        7620
 ml_fast_d0c00_soap_fmat_new_mb          0.006553       20955
 ml_fast_pslocconf_tims_weights          0.003902           1
 inisym                                  0.003348           1
 give_from_ff_to_vasp                    0.000935        1905
 def_element_order                       0.000881           1
 store_wmat_in_all_processes             0.000554           1
 splcof                                  0.000306          74
 change_criteria                         0.000192        1905
 estimate_memory                         0.000068           1
 crpa_reader                             0.000019           1
 init_list_new                           0.000010           1
 m_max_i                                 0.000009           1
 posmap                                  0.000004           2
 set_ab_par                              0.000004           1
 def_system_order                        0.000001           1
 UPDATE_BOX_LIST_INIT                    0.000001           2
 set_size_design_matrix_istart1          0.000000           1
 splval                                  0.000000           5
 UPDATE_BOX_LIST                         0.000000           1
 MAKE_BOX_PARAMS                         0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.032014  0.010471  0.002435  0.002430 seconds
Profiling took   0.021255 seconds
